data_General
_audit_creation_date                  '2009-01-21'
_audit_creation_method                'by CrystalStructure 3.8'
_audit_update_record                   ?

#==============================================================================

# PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic     ?
_journal_date_from_coeditor       ?
_journal_date_accepted            ?
_journal_coeditor_code            ?

#==============================================================================

# SUBMISSION DETAILS

_publ_contact_author_name             'ENTER NAME'
_publ_contact_author_email            'ENTER EMAIL ADDRESS'
_publ_contact_author_fax              'ENTER FAX NUMBER'
_publ_contact_author_phone            'ENTER PHONE NUMBER'
_publ_contact_letter
;
    ENTER TEXT OF LETTER
;
_publ_requested_journal               'ENTER JOURNAL NAME HERE'
_publ_requested_category              'CHOOSE FI FM FO CI CM CO or AD'
_publ_requested_coeditor_name          ?

#==============================================================================

# TITLE AND AUTHOR LIST

_publ_section_title
;
    ENTER SECTION TITLE
;
_publ_section_title_footnote
;
    ENTER FOOTNOTE TO TITLE OF PAPER
;
loop_
_publ_author_name
_publ_author_footnote
_publ_author_address
' FIRST AUTHORS NAME '
;
  FIRST AUTHORS FOOTNOTES
;
;
  FIRST AUTHORS ADDRESS
;
_publ_section_synopsis
;
  ENTER SYNOPSIS
;

#==============================================================================

# TEXT

_publ_section_abstract
;
    ENTER ABSTRACT
;
_publ_section_comment
;
    ENTER TEXT
;
_publ_section_references
;
    ENTER OTHER REFERENCES

    Rigaku/MSC and Rigaku Corporation. (2006).
    CrystalStructure (Version 3.8). 
    Single Crystal Structure Analysis Software.
    Rigaku/MSC, 9009 TX, USA 77381-5209.
    Rigaku, Tokyo 196-8666, Japan.

    Carruthers, J.R., Rollett,J.S., Betteridge, P.W.,
	 Kinna, D., Pearce, L., Larsen, A., and Gabe, E.(1999)
    CRYSTALS Issue 11, Chemical Crystallography Laboratory, Oxford, UK.

    Larson, A. C. (1970), Crystallographic Computing, 291-294.
    ed F. R. Ahmed, Munksgaard, Copenhagen.

    Carruthers, J.R. and Watkin, D.J. (1979), Acta Cryst, A35, 698-699
;
_publ_section_figure_captions
;
    ENTER FIGURE CAPTIONS
;
_publ_section_exptl_prep
;
    ENTER COMPOUND PREPARATION DETAILS
;
_publ_section_exptl_refinement
;
    ENTER SPECIAL DETAILS OF THE REFINEMENT
;

#==============================================================================

data__User-defined

#==============================================================================

# CHEMICAL DATA

_chemical_formula_sum                  'Ca5 Cl0.99 F0.01 O12 P3 '
_chemical_formula_moiety               'Ca5 Cl0.99 F0.01 O12 P3 '
_chemical_formula_weight               520.60
_chemical_melting_point                ?

#==============================================================================

# CRYSTAL DATA
_symmetry_cell_setting                 hexgonal
_symmetry_space_group_name_H-M        'P 63/m'
_symmetry_space_group_name_Hall       '-P 6c'
_symmetry_Int_Tables_number            176
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1   '+X,+Y,+Z'
2   '+X-Y,+X,1/2+Z'
3   '-Y,+X-Y,+Z'
4   '-X,-Y,1/2+Z'
5   '-X+Y,-X,+Z'
6   '+Y,-X+Y,1/2+Z'
7   '-X,-Y,-Z'
8   '-X+Y,-X,1/2-Z'
9   '+Y,-X+Y,-Z'
10  '+X,+Y,1/2-Z'
11  '+X-Y,+X,-Z'
12  '-Y,+X-Y,1/2-Z'

#------------------------------------------------------------------------------

_cell_length_a                         9.63782(17)
_cell_length_b                         9.63782(17)
_cell_length_c                         6.77316(12)
_cell_angle_alpha                      90.0000
_cell_angle_beta                       90.0000
_cell_angle_gamma                      120.0000
_cell_volume                           544.853(17)
_cell_formula_units_Z                  2
_cell_measurement_reflns_used          5392
_cell_measurement_theta_min            6.5
_cell_measurement_theta_max            71.5
_cell_measurement_temperature          293.1

#------------------------------------------------------------------------------

_exptl_crystal_description            'Prism'
_exptl_crystal_colour                 'Colorless'
_exptl_crystal_size_max                0.20
_exptl_crystal_size_mid                0.20
_exptl_crystal_size_min                0.20
_exptl_crystal_density_diffrn          3.173
_exptl_crystal_density_meas            ?
_exptl_crystal_density_method         'not measured'
_exptl_crystal_F_000                   515.84
_exptl_absorpt_coefficient_mu          28.655
_exptl_absorpt_correction_type         numerical
_exptl_absorpt_process_details         
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_absorpt_correction_T_min        0.002
_exptl_absorpt_correction_T_max        0.003

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_radiation_type                'Cu K\a'
_diffrn_radiation_wavelength           1.54187
_diffrn_measurement_device_type       'Rigaku RAXIS-RAPID'
_diffrn_measurement_method             \w
_diffrn_detector_area_resol_mean       10.00
_diffrn_reflns_number                  12557
_diffrn_reflns_av_R_equivalents        0.042
_diffrn_reflns_theta_max               71.50
_diffrn_measured_fraction_theta_max    0.997
_diffrn_reflns_theta_full              71.50
_diffrn_measured_fraction_theta_full   0.997
_diffrn_reflns_limit_h_min             -11
_diffrn_reflns_limit_h_max             11
_diffrn_reflns_limit_k_min             -11
_diffrn_reflns_limit_k_max             10
_diffrn_reflns_limit_l_min             -8
_diffrn_reflns_limit_l_max             8

#==============================================================================

# REFINEMENT DATA

_refine_special_details
;
    Refinement was performed using reflections with F^2^ > 2.0 sigma(F^2^).
    The weighted R-factor(wR), goodness of fit (S) and R-factor (gt) are 
    based on F, with F set to zero for negative F. The threshold expression of
    F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt).
;
_reflns_number_total                   393
_reflns_number_gt                      11822
_reflns_threshold_expression           F^2^>2.0\s(F^2^)
_refine_ls_structure_factor_coef       F
_refine_ls_R_factor_gt                 0.0406
_refine_ls_wR_factor_ref               0.0500
_refine_ls_hydrogen_treatment          ?
_refine_ls_number_reflns               11839
_refine_ls_number_parameters           38
_refine_ls_goodness_of_fit_ref         1.060
_refine_ls_weighting_scheme            calc
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    9.5670    0.3927    5.4071
;
_refine_ls_shift/su_max                0.0000
_refine_diff_density_max               50.00
_refine_diff_density_min               -54.00
_refine_ls_extinction_method           
   'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_extinction_coef             13.09(18)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
  'Ca' 'Ca'  0.364 1.286 
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'P' 'P'  0.295 0.434 
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'O' 'O'  0.049 0.032 
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'Cl' 'Cl'  0.364 0.702 
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'F' 'F'  0.073 0.053 
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================

# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
 Ca(1) Ca 0.3333 0.6667 0.00320(3) 0.00254(5) Uani 1.00 3 d S . .
 Ca(2) Ca 0.25918(2) 0.00386(2) 0.2500 0.00315(5) Uiso 1.00 2 d S . .
 Cl(1) Cl 0.0000 0.0000 0.44278(8) 0.02055(16) Uani 0.50 3 d SP . .
 P(1) P 0.40724(3) 0.37484(3) 0.2500 -0.00063(5) Uani 1.00 2 d S . .
 O(1) O 0.34280(7) 0.49131(7) 0.2500 0.00417(16) Uani 1.00 2 d S . .
 O(2) O 0.59236(7) 0.46559(7) 0.2500 0.00563(16) Uani 1.00 2 d S . .
 O(3) O 0.35300(6) 0.26651(5) 0.06771(6) 0.01048(13) Uani 1.00 1 d . . .


loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
 Ca(1) 0.00420(10) 0.00420(10) -0.00079(12) 0.00209(5) 0.0000 0.0000
 Cl(1) 0.0097(2) 0.0097(2) 0.0422(6) 0.00482(10) 0.0000 0.0000
 P(1) -0.00039(12) -0.00094(12) -0.00001(11) 0.00007(9) 0.0000 0.0000
 O(1) 0.0095(3) 0.0051(3) 0.0043(3) 0.0084(2) 0.0000 0.0000
 O(2) -0.0011(3) 0.0037(3) 0.0138(3) 0.0003(2) 0.0000 0.0000
 O(3) 0.0214(2) 0.0076(2) 0.0086(2) 0.0119(2) -0.0120(2) -0.00786(18)

#==============================================================================

_computing_data_collection            'PROCESS-AUTO'
_computing_cell_refinement            'PROCESS-AUTO'
_computing_data_reduction             'CrystalStructure'
_computing_structure_solution         'SIR92'
_computing_structure_refinement       'CRYSTALS'
_computing_publication_material       'CrystalStructure 3.8'
_computing_molecular_graphics          ?

#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ca(1) Ca(1) 3.4299(2) yes . 8_564
Ca(1) Ca(1) 3.3432(2) yes . 8_565
Ca(1) P(1) 3.2176(2) yes . 2_554
Ca(1) P(1) 3.2176(3) yes . 4_664
Ca(1) P(1) 3.2176(2) yes . 6_564
Ca(1) O(1) 2.4111(5) yes . .
Ca(1) O(1) 2.4110(3) yes . 3_665
Ca(1) O(1) 2.4110(5) yes . 5_565
Ca(1) O(2) 2.4478(4) yes . 2_554
Ca(1) O(2) 2.4478(6) yes . 4_664
Ca(1) O(2) 2.4478(4) yes . 6_564
Ca(1) O(3) 2.7996(5) yes . 7_665
Ca(1) O(3) 2.7995(6) yes . 9_565
Ca(1) O(3) 2.7995(3) yes . 11_555
Ca(2) Cl(1) 2.8023(3) yes . .
Ca(2) Cl(1) 3.2370(3) yes . 2_554
Ca(2) Cl(1) 3.2370(3) yes . 7_556
Ca(2) Cl(1) 2.8023(3) yes . 8_555
Ca(2) P(1) 3.1174(3) yes . .
Ca(2) O(1) 2.9558(6) yes . 5_555
Ca(2) O(2) 2.3016(6) yes . 3_655
Ca(2) O(3) 2.5418(4) yes . .
Ca(2) O(3) 2.3357(4) yes . 6_555
Ca(2) O(3) 2.3357(4) yes . 9_555
Ca(2) O(3) 2.5418(4) yes . 10_555
Cl(1) Cl(1) 0.7751(7) yes . 7_556
P(1) O(1) 1.5307(8) yes . .
P(1) O(2) 1.5452(6) yes . .
P(1) O(3) 1.5304(4) yes . .
P(1) O(3) 1.5304(4) yes . 10_555

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Ca(1) Ca(1) Ca(1) 180.0000 yes 8_564 . 8_565
Ca(1) Ca(1) P(1) 57.793(3) yes 8_564 . 2_554
Ca(1) Ca(1) P(1) 57.791(4) yes 8_564 . 4_664
Ca(1) Ca(1) P(1) 57.792(4) yes 8_564 . 6_564
Ca(1) Ca(1) O(1) 133.892(13) yes 8_564 . .
Ca(1) Ca(1) O(1) 133.893(8) yes 8_564 . 3_665
Ca(1) Ca(1) O(1) 133.896(12) yes 8_564 . 5_565
Ca(1) Ca(1) O(2) 45.524(11) yes 8_564 . 2_554
Ca(1) Ca(1) O(2) 45.523(13) yes 8_564 . 4_664
Ca(1) Ca(1) O(2) 45.523(9) yes 8_564 . 6_564
Ca(1) Ca(1) O(3) 80.120(9) yes 8_564 . 7_665
Ca(1) Ca(1) O(3) 80.122(9) yes 8_564 . 9_565
Ca(1) Ca(1) O(3) 80.122(9) yes 8_564 . 11_555
Ca(1) Ca(1) P(1) 122.209(3) yes 8_565 . 2_554
Ca(1) Ca(1) P(1) 122.206(4) yes 8_565 . 4_664
Ca(1) Ca(1) P(1) 122.209(4) yes 8_565 . 6_564
Ca(1) Ca(1) O(1) 46.107(13) yes 8_565 . .
Ca(1) Ca(1) O(1) 46.106(8) yes 8_565 . 3_665
Ca(1) Ca(1) O(1) 46.108(12) yes 8_565 . 5_565
Ca(1) Ca(1) O(2) 134.479(11) yes 8_565 . 2_554
Ca(1) Ca(1) O(2) 134.475(13) yes 8_565 . 4_664
Ca(1) Ca(1) O(2) 134.477(9) yes 8_565 . 6_564
Ca(1) Ca(1) O(3) 99.877(9) yes 8_565 . 7_665
Ca(1) Ca(1) O(3) 99.880(9) yes 8_565 . 9_565
Ca(1) Ca(1) O(3) 99.879(9) yes 8_565 . 11_555
P(1) Ca(1) P(1) 94.236(7) yes 2_554 . 4_664
P(1) Ca(1) P(1) 94.237(6) yes 2_554 . 6_564
P(1) Ca(1) O(1) 99.216(11) yes 2_554 . .
P(1) Ca(1) O(1) 165.970(14) yes 2_554 . 3_665
P(1) Ca(1) O(1) 88.756(10) yes 2_554 . 5_565
P(1) Ca(1) O(2) 27.620(15) yes 2_554 . 2_554
P(1) Ca(1) O(2) 66.838(14) yes 2_554 . 4_664
P(1) Ca(1) O(2) 99.154(10) yes 2_554 . 6_564
P(1) Ca(1) O(3) 122.509(11) yes 2_554 . 7_665
P(1) Ca(1) O(3) 93.896(10) yes 2_554 . 9_565
P(1) Ca(1) O(3) 28.394(11) yes 2_554 . 11_555
P(1) Ca(1) P(1) 94.236(7) yes 4_664 . 6_564
P(1) Ca(1) O(1) 88.754(16) yes 4_664 . .
P(1) Ca(1) O(1) 99.215(16) yes 4_664 . 3_665
P(1) Ca(1) O(1) 165.967(17) yes 4_664 . 5_565
P(1) Ca(1) O(2) 99.153(15) yes 4_664 . 2_554
P(1) Ca(1) O(2) 27.620(12) yes 4_664 . 4_664
P(1) Ca(1) O(2) 66.837(19) yes 4_664 . 6_564
P(1) Ca(1) O(3) 28.393(8) yes 4_664 . 7_665
P(1) Ca(1) O(3) 122.511(11) yes 4_664 . 9_565
P(1) Ca(1) O(3) 93.894(12) yes 4_664 . 11_555
P(1) Ca(1) O(1) 165.969(11) yes 6_564 . .
P(1) Ca(1) O(1) 88.756(14) yes 6_564 . 3_665
P(1) Ca(1) O(1) 99.218(16) yes 6_564 . 5_565
P(1) Ca(1) O(2) 66.839(14) yes 6_564 . 2_554
P(1) Ca(1) O(2) 99.154(14) yes 6_564 . 4_664
P(1) Ca(1) O(2) 27.621(19) yes 6_564 . 6_564
P(1) Ca(1) O(3) 93.895(11) yes 6_564 . 7_665
P(1) Ca(1) O(3) 28.394(10) yes 6_564 . 9_565
P(1) Ca(1) O(3) 122.512(12) yes 6_564 . 11_555
O(1) Ca(1) O(1) 77.230(18) yes . . 3_665
O(1) Ca(1) O(1) 77.23(2) yes . . 5_565
O(1) Ca(1) O(2) 126.225(16) yes . . 2_554
O(1) Ca(1) O(2) 89.841(18) yes . . 4_664
O(1) Ca(1) O(2) 150.34(2) yes . . 6_564
O(1) Ca(1) O(3) 82.253(17) yes . . 7_665
O(1) Ca(1) O(3) 145.089(18) yes . . 9_565
O(1) Ca(1) O(3) 70.826(14) yes . . 11_555
O(1) Ca(1) O(1) 77.231(17) yes 3_665 . 5_565
O(1) Ca(1) O(2) 150.35(2) yes 3_665 . 2_554
O(1) Ca(1) O(2) 126.22(2) yes 3_665 . 4_664
O(1) Ca(1) O(2) 89.844(12) yes 3_665 . 6_564
O(1) Ca(1) O(3) 70.826(18) yes 3_665 . 7_665
O(1) Ca(1) O(3) 82.26(2) yes 3_665 . 9_565
O(1) Ca(1) O(3) 145.088(14) yes 3_665 . 11_555
O(1) Ca(1) O(2) 89.845(16) yes 5_565 . 2_554
O(1) Ca(1) O(2) 150.346(16) yes 5_565 . 4_664
O(1) Ca(1) O(2) 126.23(2) yes 5_565 . 6_564
O(1) Ca(1) O(3) 145.088(15) yes 5_565 . 7_665
O(1) Ca(1) O(3) 70.828(18) yes 5_565 . 9_565
O(1) Ca(1) O(3) 82.255(16) yes 5_565 . 11_555
O(2) Ca(1) O(2) 76.33(2) yes 2_554 . 4_664
O(2) Ca(1) O(2) 76.332(15) yes 2_554 . 6_564
O(2) Ca(1) O(3) 125.018(16) yes 2_554 . 7_665
O(2) Ca(1) O(3) 68.249(19) yes 2_554 . 9_565
O(2) Ca(1) O(3) 55.678(17) yes 2_554 . 11_555
O(2) Ca(1) O(2) 76.33(2) yes 4_664 . 6_564
O(2) Ca(1) O(3) 55.677(15) yes 4_664 . 7_665
O(2) Ca(1) O(3) 125.019(17) yes 4_664 . 9_565
O(2) Ca(1) O(3) 68.247(15) yes 4_664 . 11_555
O(2) Ca(1) O(3) 68.25(2) yes 6_564 . 7_665
O(2) Ca(1) O(3) 55.68(2) yes 6_564 . 9_565
O(2) Ca(1) O(3) 125.019(13) yes 6_564 . 11_555
O(3) Ca(1) O(3) 117.120(13) yes 7_665 . 9_565
O(3) Ca(1) O(3) 117.118(16) yes 7_665 . 11_555
O(3) Ca(1) O(3) 117.121(15) yes 9_565 . 11_555
Cl(1) Ca(2) Cl(1) 67.775(13) yes . . 2_554
Cl(1) Ca(2) Cl(1) 12.232(12) yes . . 7_556
Cl(1) Ca(2) Cl(1) 55.543(14) yes . . 8_555
Cl(1) Ca(2) P(1) 84.781(7) yes . . .
Cl(1) Ca(2) O(1) 99.759(12) yes . . 5_555
Cl(1) Ca(2) O(2) 142.856(14) yes . . 3_655
Cl(1) Ca(2) O(3) 96.340(16) yes . . .
Cl(1) Ca(2) O(3) 76.036(18) yes . . 6_555
Cl(1) Ca(2) O(3) 128.116(17) yes . . 9_555
Cl(1) Ca(2) O(3) 69.987(13) yes . . 10_555
Cl(1) Ca(2) Cl(1) 80.007(11) yes 2_554 . 7_556
Cl(1) Ca(2) Cl(1) 12.232(12) yes 2_554 . 8_555
Cl(1) Ca(2) P(1) 85.483(6) yes 2_554 . .
Cl(1) Ca(2) O(1) 98.439(10) yes 2_554 . 5_555
Cl(1) Ca(2) O(2) 133.637(10) yes 2_554 . 3_655
Cl(1) Ca(2) O(3) 65.632(11) yes 2_554 . .
Cl(1) Ca(2) O(3) 139.024(15) yes 2_554 . 6_555
Cl(1) Ca(2) O(3) 64.563(17) yes 2_554 . 9_555
Cl(1) Ca(2) O(3) 102.235(15) yes 2_554 . 10_555
Cl(1) Ca(2) Cl(1) 67.775(13) yes 7_556 . 8_555
Cl(1) Ca(2) P(1) 85.483(6) yes 7_556 . .
Cl(1) Ca(2) O(1) 98.439(10) yes 7_556 . 5_555
Cl(1) Ca(2) O(2) 133.637(10) yes 7_556 . 3_655
Cl(1) Ca(2) O(3) 102.235(15) yes 7_556 . .
Cl(1) Ca(2) O(3) 64.563(17) yes 7_556 . 6_555
Cl(1) Ca(2) O(3) 139.024(15) yes 7_556 . 9_555
Cl(1) Ca(2) O(3) 65.632(11) yes 7_556 . 10_555
Cl(1) Ca(2) P(1) 84.781(7) yes 8_555 . .
Cl(1) Ca(2) O(1) 99.759(12) yes 8_555 . 5_555
Cl(1) Ca(2) O(2) 142.856(14) yes 8_555 . 3_655
Cl(1) Ca(2) O(3) 69.987(13) yes 8_555 . .
Cl(1) Ca(2) O(3) 128.116(17) yes 8_555 . 6_555
Cl(1) Ca(2) O(3) 76.036(18) yes 8_555 . 9_555
Cl(1) Ca(2) O(3) 96.340(16) yes 8_555 . 10_555
P(1) Ca(2) O(1) 174.856(16) yes . . 5_555
P(1) Ca(2) O(2) 70.175(19) yes . . 3_655
P(1) Ca(2) O(3) 29.177(9) yes . . .
P(1) Ca(2) O(3) 110.229(11) yes . . 6_555
P(1) Ca(2) O(3) 110.229(11) yes . . 9_555
P(1) Ca(2) O(3) 29.177(9) yes . . 10_555
O(1) Ca(2) O(2) 104.68(2) yes 5_555 . 3_655
O(1) Ca(2) O(3) 150.847(10) yes 5_555 . .
O(1) Ca(2) O(3) 68.880(12) yes 5_555 . 6_555
O(1) Ca(2) O(3) 68.880(12) yes 5_555 . 9_555
O(1) Ca(2) O(3) 150.847(10) yes 5_555 . 10_555
O(2) Ca(2) O(3) 75.10(2) yes 3_655 . .
O(2) Ca(2) O(3) 87.132(15) yes 3_655 . 6_555
O(2) Ca(2) O(3) 87.132(15) yes 3_655 . 9_555
O(2) Ca(2) O(3) 75.10(2) yes 3_655 . 10_555
O(3) Ca(2) O(3) 139.182(14) yes . . 6_555
O(3) Ca(2) O(3) 82.053(15) yes . . 9_555
O(3) Ca(2) O(3) 58.122(13) yes . . 10_555
O(3) Ca(2) O(3) 134.24(2) yes 6_555 . 9_555
O(3) Ca(2) O(3) 82.053(15) yes 6_555 . 10_555
O(3) Ca(2) O(3) 139.182(14) yes 9_555 . 10_555
Ca(2) Cl(1) Ca(2) 87.744(4) yes . . 2_555
Ca(2) Cl(1) Ca(2) 100.040(13) yes . . 3_555
Ca(2) Cl(1) Ca(2) 167.768(17) yes . . 4_555
Ca(2) Cl(1) Ca(2) 100.040(13) yes . . 5_555
Ca(2) Cl(1) Ca(2) 87.744(5) yes . . 6_555
Ca(2) Cl(1) Cl(1) 117.771(10) yes . . 7_556
Ca(2) Cl(1) Ca(2) 87.744(4) yes 2_555 . 3_555
Ca(2) Cl(1) Ca(2) 83.116(11) yes 2_555 . 4_555
Ca(2) Cl(1) Ca(2) 167.768(17) yes 2_555 . 5_555
Ca(2) Cl(1) Ca(2) 83.116(11) yes 2_555 . 6_555
Ca(2) Cl(1) Cl(1) 49.996(7) yes 2_555 . 7_556
Ca(2) Cl(1) Ca(2) 87.744(5) yes 3_555 . 4_555
Ca(2) Cl(1) Ca(2) 100.040(13) yes 3_555 . 5_555
Ca(2) Cl(1) Ca(2) 167.768(17) yes 3_555 . 6_555
Ca(2) Cl(1) Cl(1) 117.771(10) yes 3_555 . 7_556
Ca(2) Cl(1) Ca(2) 87.744(4) yes 4_555 . 5_555
Ca(2) Cl(1) Ca(2) 83.116(11) yes 4_555 . 6_555
Ca(2) Cl(1) Cl(1) 49.996(7) yes 4_555 . 7_556
Ca(2) Cl(1) Ca(2) 87.744(4) yes 5_555 . 6_555
Ca(2) Cl(1) Cl(1) 117.771(9) yes 5_555 . 7_556
Ca(2) Cl(1) Cl(1) 49.996(7) yes 6_555 . 7_556
Ca(1) P(1) Ca(1) 64.416(7) yes 2_655 . 7_665
Ca(1) P(1) Ca(2) 78.225(7) yes 2_655 . .
Ca(1) P(1) O(1) 135.777(14) yes 2_655 . .
Ca(1) P(1) O(2) 47.26(2) yes 2_655 . .
Ca(1) P(1) O(3) 111.52(2) yes 2_655 . .
Ca(1) P(1) O(3) 60.45(2) yes 2_655 . 10_555
Ca(1) P(1) Ca(2) 78.225(7) yes 7_665 . .
Ca(1) P(1) O(1) 135.778(14) yes 7_665 . .
Ca(1) P(1) O(2) 47.26(2) yes 7_665 . .
Ca(1) P(1) O(3) 60.45(2) yes 7_665 . .
Ca(1) P(1) O(3) 111.52(2) yes 7_665 . 10_555
Ca(2) P(1) O(1) 136.07(2) yes . . .
Ca(2) P(1) O(2) 112.71(3) yes . . .
Ca(2) P(1) O(3) 54.069(18) yes . . .
Ca(2) P(1) O(3) 54.069(18) yes . . 10_555
O(1) P(1) O(2) 111.22(3) yes . . .
O(1) P(1) O(3) 112.02(2) yes . . .
O(1) P(1) O(3) 112.02(2) yes . . 10_555
O(2) P(1) O(3) 106.86(2) yes . . .
O(2) P(1) O(3) 106.86(2) yes . . 10_555
O(3) P(1) O(3) 107.57(2) yes . . 10_555
Ca(1) O(1) Ca(1) 87.79(2) yes . . 8_565
Ca(1) O(1) Ca(2) 96.60(2) yes . . 3_555
Ca(1) O(1) P(1) 133.276(17) yes . . .
Ca(1) O(1) Ca(2) 96.61(2) yes 8_565 . 3_555
Ca(1) O(1) P(1) 133.274(17) yes 8_565 . .
Ca(2) O(1) P(1) 98.78(2) yes 3_555 . .
Ca(1) O(2) Ca(1) 88.95(2) yes 2_655 . 7_665
Ca(1) O(2) Ca(2) 114.588(16) yes 2_655 . 5_665
Ca(1) O(2) P(1) 105.12(2) yes 2_655 . .
Ca(1) O(2) Ca(2) 114.587(16) yes 7_665 . 5_665
Ca(1) O(2) P(1) 105.12(2) yes 7_665 . .
Ca(2) O(2) P(1) 122.88(4) yes 5_665 . .
Ca(1) O(3) Ca(2) 96.77(2) yes 7_665 . .
Ca(1) O(3) Ca(2) 102.794(17) yes 7_665 . 2_554
Ca(1) O(3) P(1) 91.16(2) yes 7_665 . .
Ca(2) O(3) Ca(2) 118.692(15) yes . . 2_554
Ca(2) O(3) P(1) 96.75(2) yes . . .
Ca(2) O(3) P(1) 139.37(3) yes 2_554 . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Ca(1) Ca(1) P(1) Ca(2) 82.454(4) ? 8_564 . 2_554 2_554
Ca(1) Ca(1) P(1) O(1) -130.34(3) ? 8_564 . 2_554 2_554
Ca(1) Ca(1) P(1) O(2) -54.40(2) ? 8_564 . 2_554 2_554
Ca(1) Ca(1) P(1) O(3) 39.05(2) ? 8_564 . 2_554 2_554
P(1) Ca(1) Ca(1) P(1) -119.999(8) ? 2_554 . 8_564 4_664
P(1) Ca(1) Ca(1) P(1) 120.000(9) ? 2_554 . 8_564 6_564
P(1) Ca(1) Ca(1) O(2) 31.89(2) ? 2_554 . 8_564 2_554
P(1) Ca(1) Ca(1) O(2) -88.109(17) ? 2_554 . 8_564 4_664
P(1) Ca(1) Ca(1) O(2) 151.89(2) ? 2_554 . 8_564 6_564
P(1) Ca(1) Ca(1) O(3) -18.977(15) ? 2_554 . 8_564 2_554
P(1) Ca(1) Ca(1) O(3) -138.977(12) ? 2_554 . 8_564 4_664
P(1) Ca(1) Ca(1) O(3) 101.021(11) ? 2_554 . 8_564 6_564
Ca(1) Ca(1) P(1) Ca(2) 82.454(4) ? 8_564 . 4_664 4_664
Ca(1) Ca(1) P(1) O(1) -130.34(2) ? 8_564 . 4_664 4_664
Ca(1) Ca(1) P(1) O(2) -54.40(2) ? 8_564 . 4_664 4_664
Ca(1) Ca(1) P(1) O(3) 39.050(16) ? 8_564 . 4_664 4_664
Ca(1) Ca(1) P(1) O(3) 137.64(2) ? 8_564 . 4_664 7_665
P(1) Ca(1) Ca(1) P(1) 119.999(8) ? 4_664 . 8_564 2_554
P(1) Ca(1) Ca(1) P(1) -120.001(7) ? 4_664 . 8_564 6_564
P(1) Ca(1) Ca(1) O(2) 151.89(2) ? 4_664 . 8_564 2_554
P(1) Ca(1) Ca(1) O(2) 31.890(16) ? 4_664 . 8_564 4_664
P(1) Ca(1) Ca(1) O(2) -88.11(2) ? 4_664 . 8_564 6_564
P(1) Ca(1) Ca(1) O(3) 101.022(14) ? 4_664 . 8_564 2_554
P(1) Ca(1) Ca(1) O(3) -18.978(10) ? 4_664 . 8_564 4_664
P(1) Ca(1) Ca(1) O(3) -138.980(10) ? 4_664 . 8_564 6_564
Ca(1) Ca(1) P(1) Ca(2) 82.456(3) ? 8_564 . 6_564 6_564
Ca(1) Ca(1) P(1) O(1) -130.33(3) ? 8_564 . 6_564 6_564
Ca(1) Ca(1) P(1) O(2) -54.396(18) ? 8_564 . 6_564 6_564
Ca(1) Ca(1) P(1) O(3) 39.05(2) ? 8_564 . 6_564 6_564
P(1) Ca(1) Ca(1) P(1) -120.000(9) ? 6_564 . 8_564 2_554
P(1) Ca(1) Ca(1) P(1) 120.001(7) ? 6_564 . 8_564 4_664
P(1) Ca(1) Ca(1) O(2) -88.11(2) ? 6_564 . 8_564 2_554
P(1) Ca(1) Ca(1) O(2) 151.890(17) ? 6_564 . 8_564 4_664
P(1) Ca(1) Ca(1) O(2) 31.89(2) ? 6_564 . 8_564 6_564
P(1) Ca(1) Ca(1) O(3) -138.977(14) ? 6_564 . 8_564 2_554
P(1) Ca(1) Ca(1) O(3) 101.023(11) ? 6_564 . 8_564 4_664
P(1) Ca(1) Ca(1) O(3) -18.979(10) ? 6_564 . 8_564 6_564
Ca(1) Ca(1) O(1) Ca(1) 179.9961820(10) ? 8_564 . . 8_565
Ca(1) Ca(1) O(1) P(1) 25.06(4) ? 8_564 . . .
Ca(1) Ca(1) O(1) Ca(2) -83.61(2) ? 8_564 . . 3_555
O(1) Ca(1) Ca(1) P(1) 69.92(2) ? . . 8_564 2_554
O(1) Ca(1) Ca(1) P(1) -50.080(19) ? . . 8_564 4_664
O(1) Ca(1) Ca(1) P(1) -170.081(19) ? . . 8_564 6_564
O(1) Ca(1) Ca(1) O(2) 101.81(2) ? . . 8_564 2_554
O(1) Ca(1) Ca(1) O(2) -18.19(2) ? . . 8_564 4_664
O(1) Ca(1) Ca(1) O(2) -138.19(3) ? . . 8_564 6_564
O(1) Ca(1) Ca(1) O(3) 50.94(2) ? . . 8_564 2_554
O(1) Ca(1) Ca(1) O(3) -69.06(2) ? . . 8_564 4_664
O(1) Ca(1) Ca(1) O(3) 170.94(2) ? . . 8_564 6_564
Ca(1) Ca(1) O(1) Ca(1) -179.9959770(10) ? 8_564 . 3_665 8_565
Ca(1) Ca(1) O(1) P(1) 25.07(7) ? 8_564 . 3_665 3_665
O(1) Ca(1) Ca(1) P(1) -170.09(2) ? 3_665 . 8_564 2_554
O(1) Ca(1) Ca(1) P(1) 69.91(2) ? 3_665 . 8_564 4_664
O(1) Ca(1) Ca(1) P(1) -50.09(2) ? 3_665 . 8_564 6_564
O(1) Ca(1) Ca(1) O(2) -138.20(3) ? 3_665 . 8_564 2_554
O(1) Ca(1) Ca(1) O(2) 101.80(3) ? 3_665 . 8_564 4_664
O(1) Ca(1) Ca(1) O(2) -18.20(3) ? 3_665 . 8_564 6_564
O(1) Ca(1) Ca(1) O(3) 170.94(3) ? 3_665 . 8_564 2_554
O(1) Ca(1) Ca(1) O(3) 50.94(2) ? 3_665 . 8_564 4_664
O(1) Ca(1) Ca(1) O(3) -69.06(2) ? 3_665 . 8_564 6_564
Ca(1) Ca(1) O(1) P(1) 25.06(6) ? 8_564 . 5_565 5_565
O(1) Ca(1) Ca(1) P(1) -50.08(2) ? 5_565 . 8_564 2_554
O(1) Ca(1) Ca(1) P(1) -170.08(2) ? 5_565 . 8_564 4_664
O(1) Ca(1) Ca(1) P(1) 69.92(2) ? 5_565 . 8_564 6_564
O(1) Ca(1) Ca(1) O(2) -18.19(3) ? 5_565 . 8_564 2_554
O(1) Ca(1) Ca(1) O(2) -138.19(2) ? 5_565 . 8_564 4_664
O(1) Ca(1) Ca(1) O(2) 101.81(3) ? 5_565 . 8_564 6_564
O(1) Ca(1) Ca(1) O(3) -69.06(2) ? 5_565 . 8_564 2_554
O(1) Ca(1) Ca(1) O(3) 170.94(2) ? 5_565 . 8_564 4_664
O(1) Ca(1) Ca(1) O(3) 50.94(2) ? 5_565 . 8_564 6_564
Ca(1) Ca(1) O(2) P(1) 105.39(3) ? 8_564 . 2_554 2_554
O(2) Ca(1) Ca(1) P(1) -31.89(2) ? 2_554 . 8_564 2_554
O(2) Ca(1) Ca(1) P(1) -151.89(2) ? 2_554 . 8_564 4_664
O(2) Ca(1) Ca(1) P(1) 88.11(2) ? 2_554 . 8_564 6_564
O(2) Ca(1) Ca(1) O(2) -120.00(2) ? 2_554 . 8_564 4_664
O(2) Ca(1) Ca(1) O(2) 120.00(3) ? 2_554 . 8_564 6_564
O(2) Ca(1) Ca(1) O(3) -50.87(2) ? 2_554 . 8_564 2_554
O(2) Ca(1) Ca(1) O(3) -170.87(2) ? 2_554 . 8_564 4_664
O(2) Ca(1) Ca(1) O(3) 69.13(2) ? 2_554 . 8_564 6_564
Ca(1) Ca(1) O(2) P(1) 105.39(2) ? 8_564 . 4_664 4_664
O(2) Ca(1) Ca(1) P(1) 88.109(17) ? 4_664 . 8_564 2_554
O(2) Ca(1) Ca(1) P(1) -31.890(16) ? 4_664 . 8_564 4_664
O(2) Ca(1) Ca(1) P(1) -151.890(17) ? 4_664 . 8_564 6_564
O(2) Ca(1) Ca(1) O(2) 120.00(2) ? 4_664 . 8_564 2_554
O(2) Ca(1) Ca(1) O(2) -120.00(3) ? 4_664 . 8_564 6_564
O(2) Ca(1) Ca(1) O(3) 69.13(2) ? 4_664 . 8_564 2_554
O(2) Ca(1) Ca(1) O(3) -50.868(18) ? 4_664 . 8_564 4_664
O(2) Ca(1) Ca(1) O(3) -170.869(18) ? 4_664 . 8_564 6_564
Ca(1) Ca(1) O(2) P(1) 105.39(2) ? 8_564 . 6_564 6_564
O(2) Ca(1) Ca(1) P(1) -151.89(2) ? 6_564 . 8_564 2_554
O(2) Ca(1) Ca(1) P(1) 88.11(2) ? 6_564 . 8_564 4_664
O(2) Ca(1) Ca(1) P(1) -31.89(2) ? 6_564 . 8_564 6_564
O(2) Ca(1) Ca(1) O(2) -120.00(3) ? 6_564 . 8_564 2_554
O(2) Ca(1) Ca(1) O(2) 120.00(3) ? 6_564 . 8_564 4_664
O(2) Ca(1) Ca(1) O(3) -170.87(2) ? 6_564 . 8_564 2_554
O(2) Ca(1) Ca(1) O(3) 69.13(2) ? 6_564 . 8_564 4_664
O(2) Ca(1) Ca(1) O(3) -50.87(2) ? 6_564 . 8_564 6_564
O(3) Ca(1) Ca(1) P(1) 138.977(12) ? 7_665 . 8_564 2_554
O(3) Ca(1) Ca(1) P(1) 18.978(10) ? 7_665 . 8_564 4_664
O(3) Ca(1) Ca(1) P(1) -101.023(11) ? 7_665 . 8_564 6_564
O(3) Ca(1) Ca(1) O(2) 170.87(2) ? 7_665 . 8_564 2_554
O(3) Ca(1) Ca(1) O(2) 50.868(18) ? 7_665 . 8_564 4_664
O(3) Ca(1) Ca(1) O(2) -69.13(2) ? 7_665 . 8_564 6_564
O(3) Ca(1) Ca(1) O(3) 120.000(16) ? 7_665 . 8_564 2_554
O(3) Ca(1) Ca(1) O(3) -120.002(13) ? 7_665 . 8_564 6_564
O(3) Ca(1) Ca(1) P(1) -101.022(11) ? 9_565 . 8_564 2_554
O(3) Ca(1) Ca(1) P(1) 138.978(10) ? 9_565 . 8_564 4_664
O(3) Ca(1) Ca(1) P(1) 18.978(10) ? 9_565 . 8_564 6_564
O(3) Ca(1) Ca(1) O(2) -69.13(2) ? 9_565 . 8_564 2_554
O(3) Ca(1) Ca(1) O(2) 170.868(18) ? 9_565 . 8_564 4_664
O(3) Ca(1) Ca(1) O(2) 50.87(2) ? 9_565 . 8_564 6_564
O(3) Ca(1) Ca(1) O(3) -120.000(16) ? 9_565 . 8_564 2_554
O(3) Ca(1) Ca(1) O(3) 120.000(13) ? 9_565 . 8_564 4_664
O(3) Ca(1) Ca(1) O(3) -0.001(11) ? 9_565 . 8_564 6_564
Ca(1) Ca(1) O(3) Ca(2) 61.585(10) ? 8_564 . 11_555 2_554
Ca(1) Ca(1) O(3) P(1) -35.36(2) ? 8_564 . 11_555 2_554
O(3) Ca(1) Ca(1) P(1) 18.979(15) ? 11_555 . 8_564 2_554
O(3) Ca(1) Ca(1) P(1) -101.020(14) ? 11_555 . 8_564 4_664
O(3) Ca(1) Ca(1) P(1) 138.979(14) ? 11_555 . 8_564 6_564
O(3) Ca(1) Ca(1) O(2) 50.87(2) ? 11_555 . 8_564 2_554
O(3) Ca(1) Ca(1) O(2) -69.13(2) ? 11_555 . 8_564 4_664
O(3) Ca(1) Ca(1) O(2) 170.87(2) ? 11_555 . 8_564 6_564
O(3) Ca(1) Ca(1) O(3) 0.001(16) ? 11_555 . 8_564 2_554
O(3) Ca(1) Ca(1) O(3) -119.999(16) ? 11_555 . 8_564 4_664
O(3) Ca(1) Ca(1) O(3) 120.000(16) ? 11_555 . 8_564 6_564
Ca(1) Ca(1) P(1) Ca(2) -97.543(4) ? 8_565 . 2_554 2_554
Ca(1) Ca(1) P(1) O(1) 49.67(3) ? 8_565 . 2_554 2_554
Ca(1) Ca(1) P(1) O(2) 125.61(2) ? 8_565 . 2_554 2_554
Ca(1) Ca(1) P(1) O(3) -140.95(2) ? 8_565 . 2_554 2_554
P(1) Ca(1) Ca(1) O(1) 69.91(2) ? 2_554 . 8_565 .
P(1) Ca(1) Ca(1) O(1) -170.09(2) ? 2_554 . 8_565 3_665
P(1) Ca(1) Ca(1) O(1) -50.08(2) ? 2_554 . 8_565 5_565
Ca(1) Ca(1) P(1) Ca(2) -97.545(4) ? 8_565 . 4_664 4_664
Ca(1) Ca(1) P(1) O(1) 49.67(2) ? 8_565 . 4_664 4_664
Ca(1) Ca(1) P(1) O(2) 125.60(2) ? 8_565 . 4_664 4_664
Ca(1) Ca(1) P(1) O(3) -140.950(16) ? 8_565 . 4_664 4_664
Ca(1) Ca(1) P(1) O(3) -42.36(2) ? 8_565 . 4_664 7_665
P(1) Ca(1) Ca(1) O(1) -50.083(19) ? 4_664 . 8_565 .
P(1) Ca(1) Ca(1) O(1) 69.92(2) ? 4_664 . 8_565 3_665
P(1) Ca(1) Ca(1) O(1) -170.08(2) ? 4_664 . 8_565 5_565
Ca(1) Ca(1) P(1) Ca(2) -97.548(3) ? 8_565 . 6_564 6_564
Ca(1) Ca(1) P(1) O(1) 49.66(3) ? 8_565 . 6_564 6_564
Ca(1) Ca(1) P(1) O(2) 125.601(18) ? 8_565 . 6_564 6_564
Ca(1) Ca(1) P(1) O(3) -140.95(2) ? 8_565 . 6_564 6_564
P(1) Ca(1) Ca(1) O(1) -170.081(19) ? 6_564 . 8_565 .
P(1) Ca(1) Ca(1) O(1) -50.08(2) ? 6_564 . 8_565 3_665
P(1) Ca(1) Ca(1) O(1) 69.92(2) ? 6_564 . 8_565 5_565
Ca(1) Ca(1) O(1) P(1) -154.93(4) ? 8_565 . . .
Ca(1) Ca(1) O(1) Ca(2) 96.40(2) ? 8_565 . . 3_555
O(1) Ca(1) Ca(1) O(1) 120.00(3) ? . . 8_565 3_665
O(1) Ca(1) Ca(1) O(1) -120.00(2) ? . . 8_565 5_565
Ca(1) Ca(1) O(1) P(1) -154.93(7) ? 8_565 . 3_665 3_665
O(1) Ca(1) Ca(1) O(1) -120.00(3) ? 3_665 . 8_565 .
O(1) Ca(1) Ca(1) O(1) 120.00(3) ? 3_665 . 8_565 5_565
Ca(1) Ca(1) O(1) P(1) -154.94(6) ? 8_565 . 5_565 5_565
O(1) Ca(1) Ca(1) O(1) 120.00(2) ? 5_565 . 8_565 .
O(1) Ca(1) Ca(1) O(1) -120.00(3) ? 5_565 . 8_565 3_665
Ca(1) Ca(1) O(2) P(1) -74.61(3) ? 8_565 . 2_554 2_554
O(2) Ca(1) Ca(1) O(1) 101.80(2) ? 2_554 . 8_565 .
O(2) Ca(1) Ca(1) O(1) -138.20(3) ? 2_554 . 8_565 3_665
O(2) Ca(1) Ca(1) O(1) -18.19(3) ? 2_554 . 8_565 5_565
Ca(1) Ca(1) O(2) P(1) -74.61(2) ? 8_565 . 4_664 4_664
O(2) Ca(1) Ca(1) O(1) -18.19(2) ? 4_664 . 8_565 .
O(2) Ca(1) Ca(1) O(1) 101.81(3) ? 4_664 . 8_565 3_665
O(2) Ca(1) Ca(1) O(1) -138.19(2) ? 4_664 . 8_565 5_565
Ca(1) Ca(1) O(2) P(1) -74.62(2) ? 8_565 . 6_564 6_564
O(2) Ca(1) Ca(1) O(1) -138.19(3) ? 6_564 . 8_565 .
O(2) Ca(1) Ca(1) O(1) -18.19(3) ? 6_564 . 8_565 3_665
O(2) Ca(1) Ca(1) O(1) 101.81(3) ? 6_564 . 8_565 5_565
O(3) Ca(1) Ca(1) O(1) -69.06(2) ? 7_665 . 8_565 .
O(3) Ca(1) Ca(1) O(1) 50.94(2) ? 7_665 . 8_565 3_665
O(3) Ca(1) Ca(1) O(1) 170.94(2) ? 7_665 . 8_565 5_565
O(3) Ca(1) Ca(1) O(1) 170.94(2) ? 9_565 . 8_565 .
O(3) Ca(1) Ca(1) O(1) -69.06(2) ? 9_565 . 8_565 3_665
O(3) Ca(1) Ca(1) O(1) 50.94(2) ? 9_565 . 8_565 5_565
Ca(1) Ca(1) O(3) Ca(2) -118.412(10) ? 8_565 . 11_555 2_554
Ca(1) Ca(1) O(3) P(1) 144.65(2) ? 8_565 . 11_555 2_554
O(3) Ca(1) Ca(1) O(1) 50.94(2) ? 11_555 . 8_565 .
O(3) Ca(1) Ca(1) O(1) 170.94(3) ? 11_555 . 8_565 3_665
O(3) Ca(1) Ca(1) O(1) -69.06(2) ? 11_555 . 8_565 5_565
P(1) Ca(1) P(1) Ca(2) 129.743(6) ? 2_554 . 4_664 4_664
P(1) Ca(1) P(1) O(1) -83.05(2) ? 2_554 . 4_664 4_664
P(1) Ca(1) P(1) O(2) -7.11(2) ? 2_554 . 4_664 4_664
P(1) Ca(1) P(1) O(3) 86.338(18) ? 2_554 . 4_664 4_664
P(1) Ca(1) P(1) O(3) -175.07(2) ? 2_554 . 4_664 7_665
P(1) Ca(1) P(1) Ca(2) 35.167(5) ? 4_664 . 2_554 2_554
P(1) Ca(1) P(1) O(1) -177.62(3) ? 4_664 . 2_554 2_554
P(1) Ca(1) P(1) O(2) -101.68(2) ? 4_664 . 2_554 2_554
P(1) Ca(1) P(1) O(3) -8.24(2) ? 4_664 . 2_554 2_554
P(1) Ca(1) P(1) Ca(2) 35.168(6) ? 2_554 . 6_564 6_564
P(1) Ca(1) P(1) O(1) -177.62(3) ? 2_554 . 6_564 6_564
P(1) Ca(1) P(1) O(2) -101.684(19) ? 2_554 . 6_564 6_564
P(1) Ca(1) P(1) O(3) -8.24(2) ? 2_554 . 6_564 6_564
P(1) Ca(1) P(1) Ca(2) 129.741(6) ? 6_564 . 2_554 2_554
P(1) Ca(1) P(1) O(1) -83.05(3) ? 6_564 . 2_554 2_554
P(1) Ca(1) P(1) O(2) -7.11(2) ? 6_564 . 2_554 2_554
P(1) Ca(1) P(1) O(3) 86.34(2) ? 6_564 . 2_554 2_554
P(1) Ca(1) O(1) Ca(1) -126.386(12) ? 2_554 . . 8_565
P(1) Ca(1) O(1) P(1) 78.68(3) ? 2_554 . . .
P(1) Ca(1) O(1) Ca(2) -29.989(16) ? 2_554 . . 3_555
O(1) Ca(1) P(1) Ca(2) -54.256(15) ? . . 2_554 2_554
O(1) Ca(1) P(1) O(1) 92.95(3) ? . . 2_554 2_554
O(1) Ca(1) P(1) O(2) 168.89(3) ? . . 2_554 2_554
O(1) Ca(1) P(1) O(3) -97.66(2) ? . . 2_554 2_554
P(1) Ca(1) O(1) Ca(1) 36.94(8) ? 2_554 . 3_665 8_565
P(1) Ca(1) O(1) P(1) -118.00(4) ? 2_554 . 3_665 3_665
O(1) Ca(1) P(1) Ca(2) -128.33(7) ? 3_665 . 2_554 2_554
O(1) Ca(1) P(1) O(1) 18.88(8) ? 3_665 . 2_554 2_554
O(1) Ca(1) P(1) O(2) 94.82(7) ? 3_665 . 2_554 2_554
O(1) Ca(1) P(1) O(3) -171.73(7) ? 3_665 . 2_554 2_554
P(1) Ca(1) O(1) Ca(1) 139.526(15) ? 2_554 . 5_565 8_565
P(1) Ca(1) O(1) P(1) -15.41(5) ? 2_554 . 5_565 5_565
O(1) Ca(1) P(1) Ca(2) -131.106(16) ? 5_565 . 2_554 2_554
O(1) Ca(1) P(1) O(1) 16.10(3) ? 5_565 . 2_554 2_554
O(1) Ca(1) P(1) O(2) 92.04(3) ? 5_565 . 2_554 2_554
O(1) Ca(1) P(1) O(3) -174.51(2) ? 5_565 . 2_554 2_554
O(2) Ca(1) P(1) Ca(2) 136.85(2) ? 2_554 . 2_554 2_554
O(2) Ca(1) P(1) O(1) -75.94(4) ? 2_554 . 2_554 2_554
O(2) Ca(1) P(1) O(3) 93.45(3) ? 2_554 . 2_554 2_554
P(1) Ca(1) O(2) P(1) 172.28(3) ? 2_554 . 4_664 4_664
O(2) Ca(1) P(1) Ca(2) 31.588(13) ? 4_664 . 2_554 2_554
O(2) Ca(1) P(1) O(1) 178.80(3) ? 4_664 . 2_554 2_554
O(2) Ca(1) P(1) O(2) -105.26(3) ? 4_664 . 2_554 2_554
O(2) Ca(1) P(1) O(3) -11.82(2) ? 4_664 . 2_554 2_554
P(1) Ca(1) O(2) P(1) 81.573(17) ? 2_554 . 6_564 6_564
O(2) Ca(1) P(1) Ca(2) 102.363(19) ? 6_564 . 2_554 2_554
O(2) Ca(1) P(1) O(1) -110.43(3) ? 6_564 . 2_554 2_554
O(2) Ca(1) P(1) O(2) -34.49(3) ? 6_564 . 2_554 2_554
O(2) Ca(1) P(1) O(3) 58.96(3) ? 6_564 . 2_554 2_554
O(3) Ca(1) P(1) Ca(2) 32.388(12) ? 7_665 . 2_554 2_554
O(3) Ca(1) P(1) O(1) 179.60(3) ? 7_665 . 2_554 2_554
O(3) Ca(1) P(1) O(2) -104.46(3) ? 7_665 . 2_554 2_554
O(3) Ca(1) P(1) O(3) -11.02(2) ? 7_665 . 2_554 2_554
O(3) Ca(1) P(1) Ca(2) 158.206(10) ? 9_565 . 2_554 2_554
O(3) Ca(1) P(1) O(1) -54.58(3) ? 9_565 . 2_554 2_554
O(3) Ca(1) P(1) O(2) 21.36(3) ? 9_565 . 2_554 2_554
O(3) Ca(1) P(1) O(3) 114.80(2) ? 9_565 . 2_554 2_554
P(1) Ca(1) O(3) Ca(2) 96.94(2) ? 2_554 . 11_555 2_554
O(3) Ca(1) P(1) Ca(2) -55.19(2) ? 11_555 . 2_554 2_554
O(3) Ca(1) P(1) O(1) 92.02(3) ? 11_555 . 2_554 2_554
O(3) Ca(1) P(1) O(2) 167.96(4) ? 11_555 . 2_554 2_554
O(3) Ca(1) P(1) O(3) -98.59(3) ? 11_555 . 2_554 2_554
P(1) Ca(1) P(1) Ca(2) 129.742(5) ? 4_664 . 6_564 6_564
P(1) Ca(1) P(1) O(1) -83.05(3) ? 4_664 . 6_564 6_564
P(1) Ca(1) P(1) O(2) -7.109(18) ? 4_664 . 6_564 6_564
P(1) Ca(1) P(1) O(3) 86.34(2) ? 4_664 . 6_564 6_564
P(1) Ca(1) P(1) Ca(2) 35.167(4) ? 6_564 . 4_664 4_664
P(1) Ca(1) P(1) O(1) -177.62(2) ? 6_564 . 4_664 4_664
P(1) Ca(1) P(1) O(2) -101.69(2) ? 6_564 . 4_664 4_664
P(1) Ca(1) P(1) O(3) -8.237(18) ? 6_564 . 4_664 4_664
P(1) Ca(1) P(1) O(3) 90.36(2) ? 6_564 . 4_664 7_665
P(1) Ca(1) O(1) Ca(1) 139.525(13) ? 4_664 . . 8_565
P(1) Ca(1) O(1) P(1) -15.41(3) ? 4_664 . . .
P(1) Ca(1) O(1) Ca(2) -124.079(13) ? 4_664 . . 3_555
O(1) Ca(1) P(1) Ca(2) -131.107(10) ? . . 4_664 4_664
O(1) Ca(1) P(1) O(1) 16.10(2) ? . . 4_664 4_664
O(1) Ca(1) P(1) O(2) 92.04(3) ? . . 4_664 4_664
O(1) Ca(1) P(1) O(3) -174.51(2) ? . . 4_664 4_664
O(1) Ca(1) P(1) O(3) -75.92(2) ? . . 4_664 7_665
P(1) Ca(1) O(1) Ca(1) -126.382(17) ? 4_664 . 3_665 8_565
P(1) Ca(1) O(1) P(1) 78.68(5) ? 4_664 . 3_665 3_665
O(1) Ca(1) P(1) Ca(2) -54.258(14) ? 3_665 . 4_664 4_664
O(1) Ca(1) P(1) O(1) 92.95(2) ? 3_665 . 4_664 4_664
O(1) Ca(1) P(1) O(2) 168.89(3) ? 3_665 . 4_664 4_664
O(1) Ca(1) P(1) O(3) -97.66(2) ? 3_665 . 4_664 4_664
O(1) Ca(1) P(1) O(3) 0.93(2) ? 3_665 . 4_664 7_665
P(1) Ca(1) O(1) Ca(1) 36.95(5) ? 4_664 . 5_565 8_565
P(1) Ca(1) O(1) P(1) -117.99(5) ? 4_664 . 5_565 5_565
O(1) Ca(1) P(1) Ca(2) -128.34(4) ? 5_565 . 4_664 4_664
O(1) Ca(1) P(1) O(1) 18.87(5) ? 5_565 . 4_664 4_664
O(1) Ca(1) P(1) O(2) 94.81(5) ? 5_565 . 4_664 4_664
O(1) Ca(1) P(1) O(3) -171.74(4) ? 5_565 . 4_664 4_664
O(1) Ca(1) P(1) O(3) -73.15(5) ? 5_565 . 4_664 7_665
P(1) Ca(1) O(2) P(1) 81.57(2) ? 4_664 . 2_554 2_554
O(2) Ca(1) P(1) Ca(2) 102.365(14) ? 2_554 . 4_664 4_664
O(2) Ca(1) P(1) O(1) -110.42(2) ? 2_554 . 4_664 4_664
O(2) Ca(1) P(1) O(2) -34.49(3) ? 2_554 . 4_664 4_664
O(2) Ca(1) P(1) O(3) 58.96(2) ? 2_554 . 4_664 4_664
O(2) Ca(1) P(1) O(3) 157.55(2) ? 2_554 . 4_664 7_665
O(2) Ca(1) P(1) Ca(2) 136.85(2) ? 4_664 . 4_664 4_664
O(2) Ca(1) P(1) O(1) -75.94(3) ? 4_664 . 4_664 4_664
O(2) Ca(1) P(1) O(3) 93.45(3) ? 4_664 . 4_664 4_664
O(2) Ca(1) P(1) O(3) -167.96(3) ? 4_664 . 4_664 7_665
P(1) Ca(1) O(2) P(1) 172.28(2) ? 4_664 . 6_564 6_564
O(2) Ca(1) P(1) Ca(2) 31.589(10) ? 6_564 . 4_664 4_664
O(2) Ca(1) P(1) O(1) 178.80(2) ? 6_564 . 4_664 4_664
O(2) Ca(1) P(1) O(2) -105.26(3) ? 6_564 . 4_664 4_664
O(2) Ca(1) P(1) O(3) -11.815(19) ? 6_564 . 4_664 4_664
O(2) Ca(1) P(1) O(3) 86.78(2) ? 6_564 . 4_664 7_665
O(3) Ca(1) P(1) Ca(2) -55.19(2) ? 7_665 . 4_664 4_664
O(3) Ca(1) P(1) O(1) 92.02(3) ? 7_665 . 4_664 4_664
O(3) Ca(1) P(1) O(2) 167.96(3) ? 7_665 . 4_664 4_664
O(3) Ca(1) P(1) O(3) -98.59(2) ? 7_665 . 4_664 4_664
O(3) Ca(1) P(1) Ca(2) 32.389(11) ? 9_565 . 4_664 4_664
O(3) Ca(1) P(1) O(1) 179.60(2) ? 9_565 . 4_664 4_664
O(3) Ca(1) P(1) O(2) -104.46(3) ? 9_565 . 4_664 4_664
O(3) Ca(1) P(1) O(3) -11.02(2) ? 9_565 . 4_664 4_664
O(3) Ca(1) P(1) O(3) 87.58(2) ? 9_565 . 4_664 7_665
P(1) Ca(1) O(3) Ca(2) 5.236(13) ? 4_664 . 11_555 2_554
P(1) Ca(1) O(3) P(1) -91.71(2) ? 4_664 . 11_555 2_554
O(3) Ca(1) P(1) Ca(2) 158.208(11) ? 11_555 . 4_664 4_664
O(3) Ca(1) P(1) O(1) -54.58(2) ? 11_555 . 4_664 4_664
O(3) Ca(1) P(1) O(2) 21.36(3) ? 11_555 . 4_664 4_664
O(3) Ca(1) P(1) O(3) 114.80(2) ? 11_555 . 4_664 4_664
O(3) Ca(1) P(1) O(3) -146.60(2) ? 11_555 . 4_664 7_665
P(1) Ca(1) O(1) Ca(1) 36.95(7) ? 6_564 . . 8_565
P(1) Ca(1) O(1) P(1) -117.98(5) ? 6_564 . . .
P(1) Ca(1) O(1) Ca(2) 133.35(5) ? 6_564 . . 3_555
O(1) Ca(1) P(1) Ca(2) -128.34(6) ? . . 6_564 6_564
O(1) Ca(1) P(1) O(1) 18.87(8) ? . . 6_564 6_564
O(1) Ca(1) P(1) O(2) 94.80(7) ? . . 6_564 6_564
O(1) Ca(1) P(1) O(3) -171.75(7) ? . . 6_564 6_564
P(1) Ca(1) O(1) Ca(1) 139.528(19) ? 6_564 . 3_665 8_565
P(1) Ca(1) O(1) P(1) -15.41(5) ? 6_564 . 3_665 3_665
O(1) Ca(1) P(1) Ca(2) -131.108(16) ? 3_665 . 6_564 6_564
O(1) Ca(1) P(1) O(1) 16.10(4) ? 3_665 . 6_564 6_564
O(1) Ca(1) P(1) O(2) 92.04(2) ? 3_665 . 6_564 6_564
O(1) Ca(1) P(1) O(3) -174.51(3) ? 3_665 . 6_564 6_564
P(1) Ca(1) O(1) Ca(1) -126.383(13) ? 6_564 . 5_565 8_565
P(1) Ca(1) O(1) P(1) 78.68(5) ? 6_564 . 5_565 5_565
O(1) Ca(1) P(1) Ca(2) -54.257(10) ? 5_565 . 6_564 6_564
O(1) Ca(1) P(1) O(1) 92.95(3) ? 5_565 . 6_564 6_564
O(1) Ca(1) P(1) O(2) 168.89(2) ? 5_565 . 6_564 6_564
O(1) Ca(1) P(1) O(3) -97.66(2) ? 5_565 . 6_564 6_564
P(1) Ca(1) O(2) P(1) 172.28(3) ? 6_564 . 2_554 2_554
O(2) Ca(1) P(1) Ca(2) 31.590(15) ? 2_554 . 6_564 6_564
O(2) Ca(1) P(1) O(1) 178.80(4) ? 2_554 . 6_564 6_564
O(2) Ca(1) P(1) O(2) -105.26(2) ? 2_554 . 6_564 6_564
O(2) Ca(1) P(1) O(3) -11.81(2) ? 2_554 . 6_564 6_564
P(1) Ca(1) O(2) P(1) 81.57(2) ? 6_564 . 4_664 4_664
O(2) Ca(1) P(1) Ca(2) 102.365(13) ? 4_664 . 6_564 6_564
O(2) Ca(1) P(1) O(1) -110.43(3) ? 4_664 . 6_564 6_564
O(2) Ca(1) P(1) O(2) -34.49(2) ? 4_664 . 6_564 6_564
O(2) Ca(1) P(1) O(3) 58.96(2) ? 4_664 . 6_564 6_564
O(2) Ca(1) P(1) Ca(2) 136.852(18) ? 6_564 . 6_564 6_564
O(2) Ca(1) P(1) O(1) -75.94(4) ? 6_564 . 6_564 6_564
O(2) Ca(1) P(1) O(3) 93.45(3) ? 6_564 . 6_564 6_564
O(3) Ca(1) P(1) Ca(2) 158.206(9) ? 7_665 . 6_564 6_564
O(3) Ca(1) P(1) O(1) -54.58(3) ? 7_665 . 6_564 6_564
O(3) Ca(1) P(1) O(2) 21.35(2) ? 7_665 . 6_564 6_564
O(3) Ca(1) P(1) O(3) 114.80(2) ? 7_665 . 6_564 6_564
O(3) Ca(1) P(1) Ca(2) -55.188(18) ? 9_565 . 6_564 6_564
O(3) Ca(1) P(1) O(1) 92.02(4) ? 9_565 . 6_564 6_564
O(3) Ca(1) P(1) O(2) 167.96(2) ? 9_565 . 6_564 6_564
O(3) Ca(1) P(1) O(3) -98.59(3) ? 9_565 . 6_564 6_564
P(1) Ca(1) O(3) Ca(2) 102.774(17) ? 6_564 . 11_555 2_554
P(1) Ca(1) O(3) P(1) 5.83(3) ? 6_564 . 11_555 2_554
O(3) Ca(1) P(1) Ca(2) 32.391(15) ? 11_555 . 6_564 6_564
O(3) Ca(1) P(1) O(1) 179.60(3) ? 11_555 . 6_564 6_564
O(3) Ca(1) P(1) O(2) -104.46(2) ? 11_555 . 6_564 6_564
O(3) Ca(1) P(1) O(3) -11.01(3) ? 11_555 . 6_564 6_564
O(1) Ca(1) O(1) Ca(1) -39.79(2) ? . . 3_665 8_565
O(1) Ca(1) O(1) P(1) 165.28(6) ? . . 3_665 3_665
O(1) Ca(1) O(1) Ca(1) 39.785(18) ? 3_665 . . 8_565
O(1) Ca(1) O(1) P(1) -115.15(4) ? 3_665 . . .
O(1) Ca(1) O(1) Ca(2) 136.18(2) ? 3_665 . . 3_555
O(1) Ca(1) O(1) Ca(1) 39.786(16) ? . . 5_565 8_565
O(1) Ca(1) O(1) P(1) -115.15(5) ? . . 5_565 5_565
O(1) Ca(1) O(1) Ca(1) -39.787(15) ? 5_565 . . 8_565
O(1) Ca(1) O(1) P(1) 165.28(3) ? 5_565 . . .
O(1) Ca(1) O(1) Ca(2) 56.609(16) ? 5_565 . . 3_555
O(1) Ca(1) O(2) P(1) -13.63(4) ? . . 2_554 2_554
O(2) Ca(1) O(1) Ca(1) -120.03(2) ? 2_554 . . 8_565
O(2) Ca(1) O(1) P(1) 85.04(4) ? 2_554 . . .
O(2) Ca(1) O(1) Ca(2) -23.63(3) ? 2_554 . . 3_555
O(1) Ca(1) O(2) P(1) -87.61(2) ? . . 4_664 4_664
O(2) Ca(1) O(1) Ca(1) 167.126(17) ? 4_664 . . 8_565
O(2) Ca(1) O(1) P(1) 12.19(3) ? 4_664 . . .
O(2) Ca(1) O(1) Ca(2) -96.478(17) ? 4_664 . . 3_555
O(1) Ca(1) O(2) P(1) -150.77(3) ? . . 6_564 6_564
O(2) Ca(1) O(1) Ca(1) 105.97(3) ? 6_564 . . 8_565
O(2) Ca(1) O(1) P(1) -48.96(5) ? 6_564 . . .
O(2) Ca(1) O(1) Ca(2) -157.63(2) ? 6_564 . . 3_555
O(3) Ca(1) O(1) Ca(1) 111.784(15) ? 7_665 . . 8_565
O(3) Ca(1) O(1) P(1) -43.15(3) ? 7_665 . . .
O(3) Ca(1) O(1) Ca(2) -151.820(16) ? 7_665 . . 3_555
O(3) Ca(1) O(1) Ca(1) -15.73(3) ? 9_565 . . 8_565
O(3) Ca(1) O(1) P(1) -170.66(2) ? 9_565 . . .
O(3) Ca(1) O(1) Ca(2) 80.67(2) ? 9_565 . . 3_555
O(1) Ca(1) O(3) Ca(2) -82.08(2) ? . . 11_555 2_554
O(1) Ca(1) O(3) P(1) -179.03(3) ? . . 11_555 2_554
O(3) Ca(1) O(1) Ca(1) -125.92(2) ? 11_555 . . 8_565
O(3) Ca(1) O(1) P(1) 79.15(3) ? 11_555 . . .
O(3) Ca(1) O(1) Ca(2) -29.520(15) ? 11_555 . . 3_555
O(1) Ca(1) O(1) Ca(1) -39.784(19) ? 3_665 . 5_565 8_565
O(1) Ca(1) O(1) P(1) 165.28(5) ? 3_665 . 5_565 5_565
O(1) Ca(1) O(1) Ca(1) 39.79(2) ? 5_565 . 3_665 8_565
O(1) Ca(1) O(1) P(1) -115.15(6) ? 5_565 . 3_665 3_665
O(1) Ca(1) O(2) P(1) -150.77(2) ? 3_665 . 2_554 2_554
O(2) Ca(1) O(1) Ca(1) 105.97(2) ? 2_554 . 3_665 8_565
O(2) Ca(1) O(1) P(1) -48.96(7) ? 2_554 . 3_665 3_665
O(1) Ca(1) O(2) P(1) -13.64(3) ? 3_665 . 4_664 4_664
O(2) Ca(1) O(1) Ca(1) -120.02(2) ? 4_664 . 3_665 8_565
O(2) Ca(1) O(1) P(1) 85.04(6) ? 4_664 . 3_665 3_665
O(1) Ca(1) O(2) P(1) -87.62(2) ? 3_665 . 6_564 6_564
O(2) Ca(1) O(1) Ca(1) 167.13(2) ? 6_564 . 3_665 8_565
O(2) Ca(1) O(1) P(1) 12.20(6) ? 6_564 . 3_665 3_665
O(3) Ca(1) O(1) Ca(1) -125.91(2) ? 7_665 . 3_665 8_565
O(3) Ca(1) O(1) P(1) 79.15(5) ? 7_665 . 3_665 3_665
O(3) Ca(1) O(1) Ca(1) 111.79(2) ? 9_565 . 3_665 8_565
O(3) Ca(1) O(1) P(1) -43.15(5) ? 9_565 . 3_665 3_665
O(1) Ca(1) O(3) Ca(2) -106.97(3) ? 3_665 . 11_555 2_554
O(1) Ca(1) O(3) P(1) 156.09(3) ? 3_665 . 11_555 2_554
O(3) Ca(1) O(1) Ca(1) -15.73(5) ? 11_555 . 3_665 8_565
O(3) Ca(1) O(1) P(1) -170.67(4) ? 11_555 . 3_665 3_665
O(1) Ca(1) O(2) P(1) -87.61(3) ? 5_565 . 2_554 2_554
O(2) Ca(1) O(1) Ca(1) 167.13(2) ? 2_554 . 5_565 8_565
O(2) Ca(1) O(1) P(1) 12.19(5) ? 2_554 . 5_565 5_565
O(1) Ca(1) O(2) P(1) -150.77(3) ? 5_565 . 4_664 4_664
O(2) Ca(1) O(1) Ca(1) 105.97(3) ? 4_664 . 5_565 8_565
O(2) Ca(1) O(1) P(1) -48.97(7) ? 4_664 . 5_565 5_565
O(1) Ca(1) O(2) P(1) -13.64(2) ? 5_565 . 6_564 6_564
O(2) Ca(1) O(1) Ca(1) -120.025(19) ? 6_564 . 5_565 8_565
O(2) Ca(1) O(1) P(1) 85.04(5) ? 6_564 . 5_565 5_565
O(3) Ca(1) O(1) Ca(1) -15.73(3) ? 7_665 . 5_565 8_565
O(3) Ca(1) O(1) P(1) -170.66(3) ? 7_665 . 5_565 5_565
O(3) Ca(1) O(1) Ca(1) -125.914(17) ? 9_565 . 5_565 8_565
O(3) Ca(1) O(1) P(1) 79.15(5) ? 9_565 . 5_565 5_565
O(1) Ca(1) O(3) Ca(2) -161.20(2) ? 5_565 . 11_555 2_554
O(1) Ca(1) O(3) P(1) 101.86(2) ? 5_565 . 11_555 2_554
O(3) Ca(1) O(1) Ca(1) 111.785(19) ? 11_555 . 5_565 8_565
O(3) Ca(1) O(1) P(1) -43.15(5) ? 11_555 . 5_565 5_565
O(2) Ca(1) O(2) P(1) 144.88(3) ? 2_554 . 4_664 4_664
O(2) Ca(1) O(2) P(1) 65.90(2) ? 4_664 . 2_554 2_554
O(2) Ca(1) O(2) P(1) 65.90(2) ? 2_554 . 6_564 6_564
O(2) Ca(1) O(2) P(1) 144.88(3) ? 6_564 . 2_554 2_554
O(3) Ca(1) O(2) P(1) 94.38(2) ? 7_665 . 2_554 2_554
O(3) Ca(1) O(2) P(1) -156.97(3) ? 9_565 . 2_554 2_554
O(2) Ca(1) O(3) Ca(2) 103.67(2) ? 2_554 . 11_555 2_554
O(2) Ca(1) O(3) P(1) 6.72(2) ? 2_554 . 11_555 2_554
O(3) Ca(1) O(2) P(1) -6.90(2) ? 11_555 . 2_554 2_554
O(2) Ca(1) O(2) P(1) 144.88(2) ? 4_664 . 6_564 6_564
O(2) Ca(1) O(2) P(1) 65.90(2) ? 6_564 . 4_664 4_664
O(3) Ca(1) O(2) P(1) -6.90(2) ? 7_665 . 4_664 4_664
O(3) Ca(1) O(2) P(1) 94.38(3) ? 9_565 . 4_664 4_664
O(2) Ca(1) O(3) Ca(2) 15.709(17) ? 4_664 . 11_555 2_554
O(2) Ca(1) O(3) P(1) -81.23(2) ? 4_664 . 11_555 2_554
O(3) Ca(1) O(2) P(1) -156.97(3) ? 11_555 . 4_664 4_664
O(3) Ca(1) O(2) P(1) -156.97(2) ? 7_665 . 6_564 6_564
O(3) Ca(1) O(2) P(1) -6.898(15) ? 9_565 . 6_564 6_564
O(2) Ca(1) O(3) Ca(2) 69.53(3) ? 6_564 . 11_555 2_554
O(2) Ca(1) O(3) P(1) -27.41(4) ? 6_564 . 11_555 2_554
O(3) Ca(1) O(2) P(1) 94.38(2) ? 11_555 . 6_564 6_564
O(3) Ca(1) O(3) Ca(2) -11.86(2) ? 7_665 . 11_555 2_554
O(3) Ca(1) O(3) P(1) -108.81(2) ? 7_665 . 11_555 2_554
O(3) Ca(1) O(3) Ca(2) 135.037(16) ? 9_565 . 11_555 2_554
O(3) Ca(1) O(3) P(1) 38.09(3) ? 9_565 . 11_555 2_554
Cl(1) Ca(2) Cl(1) Ca(2) 41.928(5) ? . . 2_554 3_555
Cl(1) Ca(2) Cl(1) Ca(2) -41.928(5) ? . . 2_554 5_555
Cl(1) Ca(2) Cl(1) Ca(2) 129.927(7) ? . . 2_554 2_554
Cl(1) Ca(2) Cl(1) Ca(2) -138.403(6) ? 2_554 . . 2_555
Cl(1) Ca(2) Cl(1) Ca(2) -51.095(9) ? 2_554 . . 3_555
Cl(1) Ca(2) Cl(1) Ca(2) 51.095(9) ? 2_554 . . 5_555
Cl(1) Ca(2) Cl(1) Ca(2) 138.403(6) ? 2_554 . . 6_555
Cl(1) Ca(2) Cl(1) Ca(2) -129.927(7) ? . . 7_556 2_555
Cl(1) Ca(2) Cl(1) Ca(2) -41.928(5) ? . . 7_556 3_555
Cl(1) Ca(2) Cl(1) Ca(2) 41.928(5) ? . . 7_556 5_555
Cl(1) Ca(2) Cl(1) Ca(2) 129.927(7) ? . . 7_556 6_555
Cl(1) Ca(2) Cl(1) Ca(2) 41.597(6) ? 7_556 . . 2_555
Cl(1) Ca(2) Cl(1) Ca(2) 128.905(9) ? 7_556 . . 3_555
Cl(1) Ca(2) Cl(1) Ca(2) -128.905(9) ? 7_556 . . 5_555
Cl(1) Ca(2) Cl(1) Ca(2) -41.597(6) ? 7_556 . . 6_555
Cl(1) Ca(2) Cl(1) Ca(2) 51.095(9) ? . . 8_555 3_555
Cl(1) Ca(2) Cl(1) Ca(2) -51.095(9) ? . . 8_555 5_555
Cl(1) Ca(2) Cl(1) Ca(2) -138.403(6) ? 8_555 . . 2_555
Cl(1) Ca(2) Cl(1) Ca(2) -51.095(9) ? 8_555 . . 3_555
Cl(1) Ca(2) Cl(1) Ca(2) 51.095(9) ? 8_555 . . 5_555
Cl(1) Ca(2) Cl(1) Ca(2) 138.403(6) ? 8_555 . . 6_555
Cl(1) Ca(2) P(1) Ca(1) 119.115(10) ? . . . 2_655
Cl(1) Ca(2) P(1) Ca(1) -174.910(10) ? . . . 7_665
Cl(1) Ca(2) P(1) O(1) -27.897(10) ? . . . .
Cl(1) Ca(2) P(1) O(2) 152.103(10) ? . . . .
Cl(1) Ca(2) P(1) O(3) -113.02(3) ? . . . .
Cl(1) Ca(2) P(1) O(3) 57.23(3) ? . . . 10_555
P(1) Ca(2) Cl(1) Ca(2) -51.160(6) ? . . . 2_555
P(1) Ca(2) Cl(1) Ca(2) 36.148(9) ? . . . 3_555
P(1) Ca(2) Cl(1) Ca(2) -92.76(2) ? . . . 4_555
P(1) Ca(2) Cl(1) Ca(2) 138.338(10) ? . . . 5_555
P(1) Ca(2) Cl(1) Ca(2) -134.354(7) ? . . . 6_555
P(1) Ca(2) Cl(1) Cl(1) -92.757(4) ? . . . 7_556
Cl(1) Ca(2) O(1) P(1) 28.215(10) ? . . 5_555 5_555
O(1) Ca(2) Cl(1) Ca(2) 126.401(8) ? 5_555 . . 2_555
O(1) Ca(2) Cl(1) Ca(2) -146.292(10) ? 5_555 . . 3_555
O(1) Ca(2) Cl(1) Ca(2) 84.80(2) ? 5_555 . . 4_555
O(1) Ca(2) Cl(1) Ca(2) -44.102(13) ? 5_555 . . 5_555
O(1) Ca(2) Cl(1) Ca(2) 43.206(10) ? 5_555 . . 6_555
O(1) Ca(2) Cl(1) Cl(1) 84.803(7) ? 5_555 . . 7_556
Cl(1) Ca(2) O(2) Ca(1) -0.11(4) ? . . 3_655 2_655
Cl(1) Ca(2) O(2) Ca(1) -100.901(15) ? . . 3_655 7_665
Cl(1) Ca(2) O(2) P(1) 129.50(2) ? . . 3_655 3_655
O(2) Ca(2) Cl(1) Ca(2) -4.36(2) ? 3_655 . . 2_555
O(2) Ca(2) Cl(1) Ca(2) 82.95(3) ? 3_655 . . 3_555
O(2) Ca(2) Cl(1) Ca(2) -45.96(3) ? 3_655 . . 4_555
O(2) Ca(2) Cl(1) Ca(2) -174.86(2) ? 3_655 . . 5_555
O(2) Ca(2) Cl(1) Ca(2) -87.56(2) ? 3_655 . . 6_555
O(2) Ca(2) Cl(1) Cl(1) -45.96(2) ? 3_655 . . 7_556
Cl(1) Ca(2) O(3) Ca(1) 159.232(12) ? . . . 7_665
Cl(1) Ca(2) O(3) P(1) 67.25(2) ? . . . .
Cl(1) Ca(2) O(3) Ca(2) -92.15(2) ? . . . 2_554
O(3) Ca(2) Cl(1) Ca(2) -77.996(11) ? . . . 2_555
O(3) Ca(2) Cl(1) Ca(2) 9.311(13) ? . . . 3_555
O(3) Ca(2) Cl(1) Ca(2) -119.59(2) ? . . . 4_555
O(3) Ca(2) Cl(1) Ca(2) 111.502(12) ? . . . 5_555
O(3) Ca(2) Cl(1) Ca(2) -161.191(10) ? . . . 6_555
O(3) Ca(2) Cl(1) Cl(1) -119.594(9) ? . . . 7_556
Cl(1) Ca(2) O(3) Ca(2) 32.90(2) ? . . 6_555 6_555
Cl(1) Ca(2) O(3) P(1) -114.65(5) ? . . 6_555 6_555
O(3) Ca(2) Cl(1) Ca(2) 61.205(12) ? 6_555 . . 2_555
O(3) Ca(2) Cl(1) Ca(2) 148.512(14) ? 6_555 . . 3_555
O(3) Ca(2) Cl(1) Ca(2) 19.61(2) ? 6_555 . . 4_555
O(3) Ca(2) Cl(1) Ca(2) -109.298(13) ? 6_555 . . 5_555
O(3) Ca(2) Cl(1) Ca(2) -21.990(11) ? 6_555 . . 6_555
O(3) Ca(2) Cl(1) Cl(1) 19.607(10) ? 6_555 . . 7_556
O(3) Ca(2) Cl(1) Ca(2) -162.854(17) ? 9_555 . . 2_555
O(3) Ca(2) Cl(1) Ca(2) -75.546(18) ? 9_555 . . 3_555
O(3) Ca(2) Cl(1) Ca(2) 155.55(2) ? 9_555 . . 4_555
O(3) Ca(2) Cl(1) Ca(2) 26.64(2) ? 9_555 . . 5_555
O(3) Ca(2) Cl(1) Ca(2) 113.952(18) ? 9_555 . . 6_555
O(3) Ca(2) Cl(1) Cl(1) 155.549(16) ? 9_555 . . 7_556
Cl(1) Ca(2) O(3) P(1) -116.98(3) ? . . 10_555 .
O(3) Ca(2) Cl(1) Ca(2) -25.295(12) ? 10_555 . . 2_555
O(3) Ca(2) Cl(1) Ca(2) 62.012(13) ? 10_555 . . 3_555
O(3) Ca(2) Cl(1) Ca(2) -66.89(2) ? 10_555 . . 4_555
O(3) Ca(2) Cl(1) Ca(2) 164.202(17) ? 10_555 . . 5_555
O(3) Ca(2) Cl(1) Ca(2) -108.490(14) ? 10_555 . . 6_555
O(3) Ca(2) Cl(1) Cl(1) -66.893(12) ? 10_555 . . 7_556
Cl(1) Ca(2) Cl(1) Ca(2) -129.927(7) ? 2_554 . 7_556 2_555
Cl(1) Ca(2) Cl(1) Ca(2) -41.928(5) ? 2_554 . 7_556 3_555
Cl(1) Ca(2) Cl(1) Ca(2) 41.928(5) ? 2_554 . 7_556 5_555
Cl(1) Ca(2) Cl(1) Ca(2) 129.927(7) ? 2_554 . 7_556 6_555
Cl(1) Ca(2) Cl(1) Ca(2) 41.928(5) ? 7_556 . 2_554 3_555
Cl(1) Ca(2) Cl(1) Ca(2) -41.928(5) ? 7_556 . 2_554 5_555
Cl(1) Ca(2) Cl(1) Ca(2) 129.927(7) ? 7_556 . 2_554 2_554
Cl(1) Ca(2) Cl(1) Ca(2) -128.905(9) ? 2_554 . 8_555 3_555
Cl(1) Ca(2) Cl(1) Ca(2) 128.905(9) ? 2_554 . 8_555 5_555
Cl(1) Ca(2) Cl(1) Ca(2) 41.928(5) ? 8_555 . 2_554 3_555
Cl(1) Ca(2) Cl(1) Ca(2) -41.928(5) ? 8_555 . 2_554 5_555
Cl(1) Ca(2) Cl(1) Ca(2) 129.927(7) ? 8_555 . 2_554 2_554
Cl(1) Ca(2) P(1) Ca(1) -172.834(8) ? 2_554 . . 2_655
Cl(1) Ca(2) P(1) Ca(1) -106.859(8) ? 2_554 . . 7_665
Cl(1) Ca(2) P(1) O(1) 40.154(7) ? 2_554 . . .
Cl(1) Ca(2) P(1) O(2) -139.846(7) ? 2_554 . . .
Cl(1) Ca(2) P(1) O(3) -44.97(3) ? 2_554 . . .
Cl(1) Ca(2) P(1) O(3) 125.28(3) ? 2_554 . . 10_555
P(1) Ca(2) Cl(1) Ca(2) -44.271(6) ? . . 2_554 3_555
P(1) Ca(2) Cl(1) Ca(2) -128.127(7) ? . . 2_554 5_555
P(1) Ca(2) Cl(1) Ca(2) 43.728(8) ? . . 2_554 2_554
Cl(1) Ca(2) O(1) P(1) -40.532(7) ? 2_554 . 5_555 5_555
O(1) Ca(2) Cl(1) Ca(2) 139.080(10) ? 5_555 . 2_554 3_555
O(1) Ca(2) Cl(1) Ca(2) 55.224(11) ? 5_555 . 2_554 5_555
O(1) Ca(2) Cl(1) Ca(2) -132.921(11) ? 5_555 . 2_554 2_554
Cl(1) Ca(2) O(2) Ca(1) 113.048(11) ? 2_554 . 3_655 2_655
Cl(1) Ca(2) O(2) Ca(1) 12.25(3) ? 2_554 . 3_655 7_665
Cl(1) Ca(2) O(2) P(1) -117.349(18) ? 2_554 . 3_655 3_655
O(2) Ca(2) Cl(1) Ca(2) -101.22(2) ? 3_655 . 2_554 3_555
O(2) Ca(2) Cl(1) Ca(2) 174.92(2) ? 3_655 . 2_554 5_555
O(2) Ca(2) Cl(1) Ca(2) -13.22(2) ? 3_655 . 2_554 2_554
Cl(1) Ca(2) O(3) Ca(1) -138.680(16) ? 2_554 . . 7_665
Cl(1) Ca(2) O(3) P(1) 129.34(3) ? 2_554 . . .
Cl(1) Ca(2) O(3) Ca(2) -30.06(2) ? 2_554 . . 2_554
O(3) Ca(2) Cl(1) Ca(2) -66.495(13) ? . . 2_554 3_555
O(3) Ca(2) Cl(1) Ca(2) -150.351(15) ? . . 2_554 5_555
O(3) Ca(2) Cl(1) Ca(2) 21.504(14) ? . . 2_554 2_554
Cl(1) Ca(2) O(3) Ca(2) 4.62(3) ? 2_554 . 6_555 6_555
Cl(1) Ca(2) O(3) P(1) -142.92(4) ? 2_554 . 6_555 6_555
O(3) Ca(2) Cl(1) Ca(2) 71.70(2) ? 6_555 . 2_554 3_555
O(3) Ca(2) Cl(1) Ca(2) -12.15(2) ? 6_555 . 2_554 5_555
O(3) Ca(2) Cl(1) Ca(2) 159.70(2) ? 6_555 . 2_554 2_554
O(3) Ca(2) Cl(1) Ca(2) -159.210(12) ? 9_555 . 2_554 3_555
O(3) Ca(2) Cl(1) Ca(2) 116.934(11) ? 9_555 . 2_554 5_555
O(3) Ca(2) Cl(1) Ca(2) -71.211(13) ? 9_555 . 2_554 2_554
Cl(1) Ca(2) O(3) P(1) -56.38(2) ? 2_554 . 10_555 .
O(3) Ca(2) Cl(1) Ca(2) -20.240(11) ? 10_555 . 2_554 3_555
O(3) Ca(2) Cl(1) Ca(2) -104.096(11) ? 10_555 . 2_554 5_555
O(3) Ca(2) Cl(1) Ca(2) 67.759(13) ? 10_555 . 2_554 2_554
Cl(1) Ca(2) Cl(1) Ca(2) 51.095(9) ? 7_556 . 8_555 3_555
Cl(1) Ca(2) Cl(1) Ca(2) -51.095(9) ? 7_556 . 8_555 5_555
Cl(1) Ca(2) Cl(1) Ca(2) -129.927(7) ? 8_555 . 7_556 2_555
Cl(1) Ca(2) Cl(1) Ca(2) -41.928(5) ? 8_555 . 7_556 3_555
Cl(1) Ca(2) Cl(1) Ca(2) 41.928(5) ? 8_555 . 7_556 5_555
Cl(1) Ca(2) Cl(1) Ca(2) 129.927(7) ? 8_555 . 7_556 6_555
Cl(1) Ca(2) P(1) Ca(1) 106.859(8) ? 7_556 . . 2_655
Cl(1) Ca(2) P(1) Ca(1) 172.833(8) ? 7_556 . . 7_665
Cl(1) Ca(2) P(1) O(1) -40.154(7) ? 7_556 . . .
Cl(1) Ca(2) P(1) O(2) 139.846(7) ? 7_556 . . .
Cl(1) Ca(2) P(1) O(3) -125.28(3) ? 7_556 . . .
Cl(1) Ca(2) P(1) O(3) 44.97(3) ? 7_556 . . 10_555
P(1) Ca(2) Cl(1) Ca(2) -43.728(8) ? . . 7_556 2_555
P(1) Ca(2) Cl(1) Ca(2) 44.271(6) ? . . 7_556 3_555
P(1) Ca(2) Cl(1) Ca(2) 86.20(2) ? . . 7_556 4_555
P(1) Ca(2) Cl(1) Ca(2) 128.127(7) ? . . 7_556 5_555
P(1) Ca(2) Cl(1) Ca(2) -143.874(8) ? . . 7_556 6_555
P(1) Ca(2) Cl(1) Cl(1) 86.199(5) ? . . 7_556 .
Cl(1) Ca(2) O(1) P(1) 40.532(7) ? 7_556 . 5_555 5_555
O(1) Ca(2) Cl(1) Ca(2) 132.921(11) ? 5_555 . 7_556 2_555
O(1) Ca(2) Cl(1) Ca(2) -139.080(10) ? 5_555 . 7_556 3_555
O(1) Ca(2) Cl(1) Ca(2) -97.15(2) ? 5_555 . 7_556 4_555
O(1) Ca(2) Cl(1) Ca(2) -55.224(11) ? 5_555 . 7_556 5_555
O(1) Ca(2) Cl(1) Ca(2) 32.775(12) ? 5_555 . 7_556 6_555
O(1) Ca(2) Cl(1) Cl(1) -97.152(9) ? 5_555 . 7_556 .
Cl(1) Ca(2) O(2) Ca(1) -12.25(3) ? 7_556 . 3_655 2_655
Cl(1) Ca(2) O(2) Ca(1) -113.049(11) ? 7_556 . 3_655 7_665
Cl(1) Ca(2) O(2) P(1) 117.349(18) ? 7_556 . 3_655 3_655
O(2) Ca(2) Cl(1) Ca(2) 13.22(2) ? 3_655 . 7_556 2_555
O(2) Ca(2) Cl(1) Ca(2) 101.22(2) ? 3_655 . 7_556 3_555
O(2) Ca(2) Cl(1) Ca(2) 143.15(2) ? 3_655 . 7_556 4_555
O(2) Ca(2) Cl(1) Ca(2) -174.92(2) ? 3_655 . 7_556 5_555
O(2) Ca(2) Cl(1) Ca(2) -86.92(2) ? 3_655 . 7_556 6_555
O(2) Ca(2) Cl(1) Cl(1) 143.15(2) ? 3_655 . 7_556 .
Cl(1) Ca(2) O(3) Ca(1) 148.365(11) ? 7_556 . . 7_665
Cl(1) Ca(2) O(3) P(1) 56.38(2) ? 7_556 . . .
Cl(1) Ca(2) O(3) Ca(2) -103.02(2) ? 7_556 . . 2_554
O(3) Ca(2) Cl(1) Ca(2) -67.759(13) ? . . 7_556 2_555
O(3) Ca(2) Cl(1) Ca(2) 20.240(11) ? . . 7_556 3_555
O(3) Ca(2) Cl(1) Ca(2) 62.17(2) ? . . 7_556 4_555
O(3) Ca(2) Cl(1) Ca(2) 104.096(11) ? . . 7_556 5_555
O(3) Ca(2) Cl(1) Ca(2) -167.906(11) ? . . 7_556 6_555
O(3) Ca(2) Cl(1) Cl(1) 62.168(10) ? . . 7_556 .
Cl(1) Ca(2) O(3) Ca(2) 37.416(19) ? 7_556 . 6_555 6_555
Cl(1) Ca(2) O(3) P(1) -110.13(5) ? 7_556 . 6_555 6_555
O(3) Ca(2) Cl(1) Ca(2) 71.211(13) ? 6_555 . 7_556 2_555
O(3) Ca(2) Cl(1) Ca(2) 159.210(12) ? 6_555 . 7_556 3_555
O(3) Ca(2) Cl(1) Ca(2) -158.86(2) ? 6_555 . 7_556 4_555
O(3) Ca(2) Cl(1) Ca(2) -116.934(11) ? 6_555 . 7_556 5_555
O(3) Ca(2) Cl(1) Ca(2) -28.935(11) ? 6_555 . 7_556 6_555
O(3) Ca(2) Cl(1) Cl(1) -158.862(11) ? 6_555 . 7_556 .
O(3) Ca(2) Cl(1) Ca(2) -159.70(2) ? 9_555 . 7_556 2_555
O(3) Ca(2) Cl(1) Ca(2) -71.70(2) ? 9_555 . 7_556 3_555
O(3) Ca(2) Cl(1) Ca(2) -29.78(3) ? 9_555 . 7_556 4_555
O(3) Ca(2) Cl(1) Ca(2) 12.15(2) ? 9_555 . 7_556 5_555
O(3) Ca(2) Cl(1) Ca(2) 100.15(2) ? 9_555 . 7_556 6_555
O(3) Ca(2) Cl(1) Cl(1) -29.78(2) ? 9_555 . 7_556 .
Cl(1) Ca(2) O(3) P(1) -129.34(3) ? 7_556 . 10_555 .
O(3) Ca(2) Cl(1) Ca(2) -21.504(14) ? 10_555 . 7_556 2_555
O(3) Ca(2) Cl(1) Ca(2) 66.495(13) ? 10_555 . 7_556 3_555
O(3) Ca(2) Cl(1) Ca(2) 108.42(2) ? 10_555 . 7_556 4_555
O(3) Ca(2) Cl(1) Ca(2) 150.351(15) ? 10_555 . 7_556 5_555
O(3) Ca(2) Cl(1) Ca(2) -121.650(16) ? 10_555 . 7_556 6_555
O(3) Ca(2) Cl(1) Cl(1) 108.423(14) ? 10_555 . 7_556 .
Cl(1) Ca(2) P(1) Ca(1) 174.909(10) ? 8_555 . . 2_655
Cl(1) Ca(2) P(1) Ca(1) -119.116(10) ? 8_555 . . 7_665
Cl(1) Ca(2) P(1) O(1) 27.897(10) ? 8_555 . . .
Cl(1) Ca(2) P(1) O(2) -152.103(10) ? 8_555 . . .
Cl(1) Ca(2) P(1) O(3) -57.23(3) ? 8_555 . . .
Cl(1) Ca(2) P(1) O(3) 113.02(3) ? 8_555 . . 10_555
P(1) Ca(2) Cl(1) Ca(2) -36.148(9) ? . . 8_555 3_555
P(1) Ca(2) Cl(1) Ca(2) -138.338(10) ? . . 8_555 5_555
Cl(1) Ca(2) O(1) P(1) -28.215(10) ? 8_555 . 5_555 5_555
O(1) Ca(2) Cl(1) Ca(2) 146.292(10) ? 5_555 . 8_555 3_555
O(1) Ca(2) Cl(1) Ca(2) 44.102(13) ? 5_555 . 8_555 5_555
Cl(1) Ca(2) O(2) Ca(1) 100.900(15) ? 8_555 . 3_655 2_655
Cl(1) Ca(2) O(2) Ca(1) 0.10(4) ? 8_555 . 3_655 7_665
Cl(1) Ca(2) O(2) P(1) -129.50(2) ? 8_555 . 3_655 3_655
O(2) Ca(2) Cl(1) Ca(2) -82.95(3) ? 3_655 . 8_555 3_555
O(2) Ca(2) Cl(1) Ca(2) 174.86(2) ? 3_655 . 8_555 5_555
Cl(1) Ca(2) O(3) Ca(1) -151.033(16) ? 8_555 . . 7_665
Cl(1) Ca(2) O(3) P(1) 116.98(3) ? 8_555 . . .
Cl(1) Ca(2) O(3) Ca(2) -42.42(2) ? 8_555 . . 2_554
O(3) Ca(2) Cl(1) Ca(2) -62.012(13) ? . . 8_555 3_555
O(3) Ca(2) Cl(1) Ca(2) -164.202(17) ? . . 8_555 5_555
Cl(1) Ca(2) O(3) Ca(2) 12.31(3) ? 8_555 . 6_555 6_555
Cl(1) Ca(2) O(3) P(1) -135.24(5) ? 8_555 . 6_555 6_555
O(3) Ca(2) Cl(1) Ca(2) 75.546(18) ? 6_555 . 8_555 3_555
O(3) Ca(2) Cl(1) Ca(2) -26.64(2) ? 6_555 . 8_555 5_555
O(3) Ca(2) Cl(1) Ca(2) -148.512(14) ? 9_555 . 8_555 3_555
O(3) Ca(2) Cl(1) Ca(2) 109.298(13) ? 9_555 . 8_555 5_555
Cl(1) Ca(2) O(3) P(1) -67.25(2) ? 8_555 . 10_555 .
O(3) Ca(2) Cl(1) Ca(2) -9.311(13) ? 10_555 . 8_555 3_555
O(3) Ca(2) Cl(1) Ca(2) -111.502(12) ? 10_555 . 8_555 5_555
O(1) Ca(2) P(1) Ca(1) -32.988(3) ? 5_555 . . 2_655
O(1) Ca(2) P(1) Ca(1) 32.987(3) ? 5_555 . . 7_665
O(1) Ca(2) P(1) O(3) 94.88(2) ? 5_555 . . .
O(1) Ca(2) P(1) O(3) -94.88(2) ? 5_555 . . 10_555
P(1) Ca(2) O(2) Ca(1) 50.40(2) ? . . 3_655 2_655
P(1) Ca(2) O(2) Ca(1) -50.40(2) ? . . 3_655 7_665
O(2) Ca(2) P(1) Ca(1) -32.988(3) ? 3_655 . . 2_655
O(2) Ca(2) P(1) Ca(1) 32.987(3) ? 3_655 . . 7_665
O(2) Ca(2) P(1) O(3) 94.88(2) ? 3_655 . . .
O(2) Ca(2) P(1) O(3) -94.88(2) ? 3_655 . . 10_555
P(1) Ca(2) O(3) Ca(1) 91.98(2) ? . . . 7_665
P(1) Ca(2) O(3) Ca(2) -159.40(5) ? . . . 2_554
O(3) Ca(2) P(1) Ca(1) -127.86(3) ? . . . 2_655
O(3) Ca(2) P(1) Ca(1) -61.89(2) ? . . . 7_665
O(3) Ca(2) P(1) O(1) 85.12(2) ? . . . .
O(3) Ca(2) P(1) O(2) -94.88(2) ? . . . .
O(3) Ca(2) P(1) O(3) 170.25(4) ? . . . 10_555
P(1) Ca(2) O(3) Ca(2) 111.858(19) ? . . 6_555 6_555
P(1) Ca(2) O(3) P(1) -35.69(6) ? . . 6_555 6_555
O(3) Ca(2) P(1) Ca(1) 46.087(17) ? 6_555 . . 2_655
O(3) Ca(2) P(1) Ca(1) 112.062(17) ? 6_555 . . 7_665
O(3) Ca(2) P(1) O(1) -100.925(17) ? 6_555 . . .
O(3) Ca(2) P(1) O(2) 79.075(17) ? 6_555 . . .
O(3) Ca(2) P(1) O(3) 173.95(3) ? 6_555 . . .
O(3) Ca(2) P(1) O(3) -15.80(3) ? 6_555 . . 10_555
O(3) Ca(2) P(1) Ca(1) -112.063(17) ? 9_555 . . 2_655
O(3) Ca(2) P(1) Ca(1) -46.088(17) ? 9_555 . . 7_665
O(3) Ca(2) P(1) O(1) 100.925(17) ? 9_555 . . .
O(3) Ca(2) P(1) O(2) -79.075(17) ? 9_555 . . .
O(3) Ca(2) P(1) O(3) 15.80(3) ? 9_555 . . .
O(3) Ca(2) P(1) O(3) -173.95(3) ? 9_555 . . 10_555
O(3) Ca(2) P(1) Ca(1) 61.89(2) ? 10_555 . . 2_655
O(3) Ca(2) P(1) Ca(1) 127.86(3) ? 10_555 . . 7_665
O(3) Ca(2) P(1) O(1) -85.12(2) ? 10_555 . . .
O(3) Ca(2) P(1) O(2) 94.88(2) ? 10_555 . . .
O(3) Ca(2) P(1) O(3) -170.25(4) ? 10_555 . . .
O(1) Ca(2) O(2) Ca(1) -129.60(2) ? 5_555 . 3_655 2_655
O(1) Ca(2) O(2) Ca(1) 129.60(2) ? 5_555 . 3_655 7_665
O(1) Ca(2) O(3) Ca(1) -77.45(4) ? 5_555 . . 7_665
O(1) Ca(2) O(3) P(1) -169.43(3) ? 5_555 . . .
O(1) Ca(2) O(3) Ca(2) 31.17(5) ? 5_555 . . 2_554
O(3) Ca(2) O(1) P(1) -94.36(3) ? . . 5_555 5_555
O(1) Ca(2) O(3) Ca(2) -73.56(2) ? 5_555 . 6_555 6_555
O(1) Ca(2) O(3) P(1) 138.89(6) ? 5_555 . 6_555 6_555
O(3) Ca(2) O(1) P(1) 99.012(16) ? 6_555 . 5_555 5_555
O(3) Ca(2) O(1) P(1) -99.012(16) ? 9_555 . 5_555 5_555
O(1) Ca(2) O(3) P(1) 169.43(3) ? 5_555 . 10_555 .
O(3) Ca(2) O(1) P(1) 94.36(3) ? 10_555 . 5_555 5_555
O(2) Ca(2) O(3) Ca(1) 16.067(12) ? 3_655 . . 7_665
O(2) Ca(2) O(3) P(1) -75.92(2) ? 3_655 . . .
O(2) Ca(2) O(3) Ca(2) 124.68(2) ? 3_655 . . 2_554
O(3) Ca(2) O(2) Ca(1) 80.57(2) ? . . 3_655 2_655
O(3) Ca(2) O(2) Ca(1) -20.22(2) ? . . 3_655 7_665
O(3) Ca(2) O(2) P(1) -149.825(10) ? . . 3_655 3_655
O(2) Ca(2) O(3) Ca(2) 179.50(2) ? 3_655 . 6_555 6_555
O(2) Ca(2) O(3) P(1) 31.95(6) ? 3_655 . 6_555 6_555
O(3) Ca(2) O(2) Ca(1) -62.31(2) ? 6_555 . 3_655 2_655
O(3) Ca(2) O(2) Ca(1) -163.11(2) ? 6_555 . 3_655 7_665
O(3) Ca(2) O(2) P(1) 67.290(13) ? 6_555 . 3_655 3_655
O(3) Ca(2) O(2) Ca(1) 163.11(2) ? 9_555 . 3_655 2_655
O(3) Ca(2) O(2) Ca(1) 62.31(2) ? 9_555 . 3_655 7_665
O(3) Ca(2) O(2) P(1) -67.290(13) ? 9_555 . 3_655 3_655
O(2) Ca(2) O(3) P(1) 75.92(2) ? 3_655 . 10_555 .
O(3) Ca(2) O(2) Ca(1) 20.22(2) ? 10_555 . 3_655 2_655
O(3) Ca(2) O(2) Ca(1) -80.57(2) ? 10_555 . 3_655 7_665
O(3) Ca(2) O(2) P(1) 149.825(10) ? 10_555 . 3_655 3_655
O(3) Ca(2) O(3) Ca(2) 116.37(2) ? . . 6_555 6_555
O(3) Ca(2) O(3) P(1) -31.18(7) ? . . 6_555 6_555
O(3) Ca(2) O(3) Ca(1) 83.28(3) ? 6_555 . . 7_665
O(3) Ca(2) O(3) P(1) -8.70(4) ? 6_555 . . .
O(3) Ca(2) O(3) Ca(2) -168.10(2) ? 6_555 . . 2_554
O(3) Ca(2) O(3) Ca(1) -73.066(17) ? 9_555 . . 7_665
O(3) Ca(2) O(3) P(1) -165.05(3) ? 9_555 . . .
O(3) Ca(2) O(3) Ca(2) 35.55(2) ? 9_555 . . 2_554
O(3) Ca(2) O(3) P(1) -5.58(2) ? . . 10_555 .
O(3) Ca(2) O(3) Ca(1) 97.56(2) ? 10_555 . . 7_665
O(3) Ca(2) O(3) P(1) 5.58(2) ? 10_555 . . .
O(3) Ca(2) O(3) Ca(2) -153.82(3) ? 10_555 . . 2_554
O(3) Ca(2) O(3) Ca(2) -97.31(3) ? 9_555 . 6_555 6_555
O(3) Ca(2) O(3) P(1) 115.14(5) ? 9_555 . 6_555 6_555
O(3) Ca(2) O(3) P(1) 165.05(3) ? 6_555 . 10_555 .
O(3) Ca(2) O(3) Ca(2) 104.15(2) ? 10_555 . 6_555 6_555
O(3) Ca(2) O(3) P(1) -43.39(5) ? 10_555 . 6_555 6_555
O(3) Ca(2) O(3) P(1) 8.70(4) ? 9_555 . 10_555 .
Ca(2) Cl(1) Cl(1) Ca(2) 60.000(6) ? . . 7_556 2_555
Ca(2) Cl(1) Cl(1) Ca(2) 120.000(5) ? . . 7_556 3_555
Ca(2) Cl(1) Cl(1) Ca(2) -120.000(6) ? . . 7_556 5_555
Ca(2) Cl(1) Cl(1) Ca(2) -60.000(5) ? . . 7_556 6_555
Ca(2) Cl(1) Cl(1) Ca(2) -60.000(6) ? 2_555 . 7_556 .
Ca(2) Cl(1) Cl(1) Ca(2) 60.000(6) ? 2_555 . 7_556 3_555
Ca(2) Cl(1) Cl(1) Ca(2) 120.000(6) ? 2_555 . 7_556 4_555
Ca(2) Cl(1) Cl(1) Ca(2) -120.000(6) ? 2_555 . 7_556 6_555
Ca(2) Cl(1) Cl(1) Ca(2) -120.000(5) ? 3_555 . 7_556 .
Ca(2) Cl(1) Cl(1) Ca(2) -60.000(6) ? 3_555 . 7_556 2_555
Ca(2) Cl(1) Cl(1) Ca(2) 60.000(5) ? 3_555 . 7_556 4_555
Ca(2) Cl(1) Cl(1) Ca(2) 120.000(6) ? 3_555 . 7_556 5_555
Ca(2) Cl(1) Cl(1) Ca(2) -120.000(6) ? 4_555 . 7_556 2_555
Ca(2) Cl(1) Cl(1) Ca(2) -60.000(5) ? 4_555 . 7_556 3_555
Ca(2) Cl(1) Cl(1) Ca(2) 60.000(6) ? 4_555 . 7_556 5_555
Ca(2) Cl(1) Cl(1) Ca(2) 120.000(5) ? 4_555 . 7_556 6_555
Ca(2) Cl(1) Cl(1) Ca(2) 120.000(6) ? 5_555 . 7_556 .
Ca(2) Cl(1) Cl(1) Ca(2) -120.000(6) ? 5_555 . 7_556 3_555
Ca(2) Cl(1) Cl(1) Ca(2) -60.000(6) ? 5_555 . 7_556 4_555
Ca(2) Cl(1) Cl(1) Ca(2) 60.000(6) ? 5_555 . 7_556 6_555
Ca(2) Cl(1) Cl(1) Ca(2) 60.000(5) ? 6_555 . 7_556 .
Ca(2) Cl(1) Cl(1) Ca(2) 120.000(6) ? 6_555 . 7_556 2_555
Ca(2) Cl(1) Cl(1) Ca(2) -120.000(5) ? 6_555 . 7_556 4_555
Ca(2) Cl(1) Cl(1) Ca(2) -60.000(6) ? 6_555 . 7_556 5_555
Ca(1) P(1) O(1) Ca(1) 122.062(18) ? 2_655 . . .
Ca(1) P(1) O(1) Ca(1) -22.39(4) ? 2_655 . . 8_565
Ca(1) P(1) O(1) Ca(2) -130.163(17) ? 2_655 . . 3_555
Ca(1) P(1) O(2) Ca(1) 93.06(3) ? 2_655 . . 7_665
Ca(1) P(1) O(2) Ca(2) -133.468(19) ? 2_655 . . 5_665
Ca(1) P(1) O(3) Ca(1) -40.785(15) ? 2_655 . . 7_665
Ca(1) P(1) O(3) Ca(2) 56.18(2) ? 2_655 . . .
Ca(1) P(1) O(3) Ca(2) -152.12(3) ? 2_655 . . 2_554
Ca(1) P(1) O(3) Ca(2) -96.96(2) ? 2_655 . 10_555 .
Ca(1) P(1) O(1) Ca(1) 22.39(4) ? 7_665 . . .
Ca(1) P(1) O(1) Ca(1) -122.059(17) ? 7_665 . . 8_565
Ca(1) P(1) O(1) Ca(2) 130.164(17) ? 7_665 . . 3_555
Ca(1) P(1) O(2) Ca(1) -93.06(3) ? 7_665 . . 2_655
Ca(1) P(1) O(2) Ca(2) 133.469(19) ? 7_665 . . 5_665
Ca(1) P(1) O(3) Ca(2) 96.96(2) ? 7_665 . . .
Ca(1) P(1) O(3) Ca(2) -111.33(4) ? 7_665 . . 2_554
Ca(1) P(1) O(3) Ca(2) -56.18(2) ? 7_665 . 10_555 .
Ca(2) P(1) O(1) Ca(1) -107.78(3) ? . . . .
Ca(2) P(1) O(1) Ca(1) 107.78(3) ? . . . 8_565
Ca(2) P(1) O(2) Ca(1) -46.532(19) ? . . . 2_655
Ca(2) P(1) O(2) Ca(1) 46.531(19) ? . . . 7_665
Ca(2) P(1) O(3) Ca(1) -96.96(2) ? . . . 7_665
Ca(2) P(1) O(3) Ca(2) 151.71(5) ? . . . 2_554
O(1) P(1) O(2) Ca(1) 133.468(19) ? . . . 2_655
O(1) P(1) O(2) Ca(1) -133.469(19) ? . . . 7_665
O(2) P(1) O(1) Ca(1) 72.22(3) ? . . . .
O(2) P(1) O(1) Ca(1) -72.22(3) ? . . . 8_565
O(1) P(1) O(3) Ca(1) 131.25(2) ? . . . 7_665
O(1) P(1) O(3) Ca(2) -131.79(2) ? . . . .
O(1) P(1) O(3) Ca(2) 19.92(5) ? . . . 2_554
O(3) P(1) O(1) Ca(1) -47.29(4) ? . . . .
O(3) P(1) O(1) Ca(1) 168.27(3) ? . . . 8_565
O(3) P(1) O(1) Ca(2) 60.49(2) ? . . . 3_555
O(1) P(1) O(3) Ca(2) 131.79(2) ? . . 10_555 .
O(3) P(1) O(1) Ca(1) -168.26(3) ? 10_555 . . .
O(3) P(1) O(1) Ca(1) 47.29(4) ? 10_555 . . 8_565
O(3) P(1) O(1) Ca(2) -60.49(2) ? 10_555 . . 3_555
O(2) P(1) O(3) Ca(1) 9.21(3) ? . . . 7_665
O(2) P(1) O(3) Ca(2) 106.17(3) ? . . . .
O(2) P(1) O(3) Ca(2) -102.12(5) ? . . . 2_554
O(3) P(1) O(2) Ca(1) -103.99(2) ? . . . 2_655
O(3) P(1) O(2) Ca(1) -10.93(3) ? . . . 7_665
O(3) P(1) O(2) Ca(2) 122.54(2) ? . . . 5_665
O(2) P(1) O(3) Ca(2) -106.17(3) ? . . 10_555 .
O(3) P(1) O(2) Ca(1) 10.93(3) ? 10_555 . . 2_655
O(3) P(1) O(2) Ca(1) 103.99(2) ? 10_555 . . 7_665
O(3) P(1) O(2) Ca(2) -122.54(2) ? 10_555 . . 5_665
O(3) P(1) O(3) Ca(2) 8.27(3) ? . . 10_555 .
O(3) P(1) O(3) Ca(1) -105.23(3) ? 10_555 . . 7_665
O(3) P(1) O(3) Ca(2) -8.27(3) ? 10_555 . . .
O(3) P(1) O(3) Ca(2) 143.43(4) ? 10_555 . . 2_554

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Cl(1) O(3) 3.0722(6) ? . 12_555
O(1) O(2) 3.43109(11) ? . 4_665
O(1) O(3) 3.4396(5) ? . 4_665
O(2) O(1) 3.43109(11) ? . 4_665
O(2) O(3) 3.1961(6) ? . 4_665
O(2) O(3) 2.9580(6) ? . 8_665
O(3) O(1) 3.0359(7) ? . 6_554


#==============================================================================

# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================

#     End of CIF

#==============================================================================

