 
data_apa1750

_publ_contact_author_name  'Dr. Francesco Capitelli'
_publ_contact_author_address
; CNR - Istituto di Cristallografia (IC)
  v. Salaria Km 29.300 - 00015 Monterotondo (Roma), Italia
;
_publ_contact_author_email    francesco.capitelli@ic.cnr.it
_publ_contact_author_fax     '+39 0690672616'
_publ_contact_author_phone   '+39 0690672630'
_journale_name_full          ?   
_publ_requested_category     FI

loop_
    _publ_author_name
    _publ_author_address
    'Rossi, Manuela'
; Dipartimento di Scienze della Terra, 
 Università degli Studi di Napoli Federico II, 
 Via Mezzocannone 8, 80134 Napoli, Italia
;
    'Ghiara, Maria Rosaria'
; Dipartimento di Scienze della Terra, 
  Università degli Studi di Napoli Federico II, 
Via Mezzocannone 8, 80134 Napoli, Italia
;
    'Chita, Giuseppe'
; CNR - Istituto di Cristallografia (IC)
  v. Amendola 122/o - 70126 Bari, Italia
;
    'Capitelli, Francesco'
; CNR - Istituto di Cristallografia (IC)
  v. Salaria Km 29.300 - 00015 Monterotondo (Roma), Italia
;



 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'Ca10 Cl0.08 F1.80 O24.11 P6'
_chemical_formula_sum
 'Ca10 Cl0.08 F1.80 O24.11 P6'
_chemical_formula_weight          1009.42
 
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Ca'  'Ca'   0.2262   0.3064
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P'  'P'   0.1023   0.0942
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F'  'F'   0.0171   0.0103
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl'  'Cl'   0.1484   0.1585
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            hexagonal
_symmetry_space_group_name_H-M    P63/m
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, z+1/2'
 '-y, x-y, z'
 '-x+y, -x, z'
 'x-y, x, z+1/2'
 'y, -x+y, z+1/2'
 '-x, -y, -z'
 'x, y, -z-1/2'
 'y, -x+y, -z'
 'x-y, x, -z'
 '-x+y, -x, -z-1/2'
 '-y, x-y, -z-1/2'
 
_cell_length_a                    9.3900(6)
_cell_length_b                    9.3900(6)
_cell_length_c                    6.8715(5)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 120.00
_cell_volume                      524.70(6)
_cell_formula_units_Z             1
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     177
_cell_measurement_theta_min       4.10
_cell_measurement_theta_max       22.16
 
_exptl_crystal_description        'prism'
_exptl_crystal_colour             'colourless'
_exptl_crystal_size_max           0.50
_exptl_crystal_size_mid           0.25
_exptl_crystal_size_min           0.25
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     3.195
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              500
_exptl_absorpt_coefficient_mu     3.104
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.3059
_exptl_absorpt_correction_T_max   0.5108
_exptl_absorpt_process_details    'SADABS'

_exptl_special_details
;
 Sheldrick, G. M. SADABS, Absorption Correction Program. 
 University of Göttingen, Germany, 1996.
; 
 
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   ?
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             6617
_diffrn_reflns_av_R_equivalents   0.0380
_diffrn_reflns_av_sigmaI/netI     0.0133
_diffrn_reflns_limit_h_min        -12
_diffrn_reflns_limit_h_max        12
_diffrn_reflns_limit_k_min        -12
_diffrn_reflns_limit_k_max        12
_diffrn_reflns_limit_l_min        -8
_diffrn_reflns_limit_l_max        8
_diffrn_reflns_theta_min          5.01
_diffrn_reflns_theta_max          27.50
_reflns_number_total              432
_reflns_number_gt                 417
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        'Collect (Nonius, 1998)'
_computing_data_reduction         'EVALCCD (Duisenberg et al., 2003)'
_computing_cell_refinement        'EVALCCD (Duisenberg et al., 2003)'
_computing_structure_solution     'SIR2008 (Burla et al., 2007)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'DIAMOND 2.1e (1998-2001 Crystal Impact GbR)'
_computing_publication_material   'SHELXL-97 (Sheldrick, 1997)'  
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[σ²(Fo²)+(0.0263P)²+0.3499P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        0.096(5)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          432
_refine_ls_number_parameters      43
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0201
_refine_ls_R_factor_gt            0.0193
_refine_ls_wR_factor_ref          0.0492
_refine_ls_wR_factor_gt           0.0490
_refine_ls_goodness_of_fit_ref    1.144
_refine_ls_restrained_S_all       1.144
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
 
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
Ca1 Ca 0.6667 0.3333 0.00126(9) 0.0190(2) Uani 1 3 d S . .
Ca2 Ca -0.00674(6) 0.24203(6) 0.2500 0.01850(19) Uani 1 2 d S . .
P1 P 0.36946(7) 0.39890(7) 0.2500 0.0150(2) Uani 1 2 d S . .
O1 O 0.4853(2) 0.3277(2) 0.2500 0.0202(4) Uani 1 2 d S . .
O2 O 0.4666(2) 0.5878(2) 0.2500 0.0224(4) Uani 1 2 d S . .
O3 O 0.25788(15) 0.34248(17) 0.0703(2) 0.0246(3) Uani 1 1 d . . .
F1 F 0.0000 0.0000 0.2500 0.030(7) Uani 0.90 6 d SP . .
Cl1 Cl 0.0000 0.0000 0.29(4) 0.02(4) Uiso 0.02 3 d SP . .
O4 O 0.0000 0.0000 0.164(19) 0.016 Uiso 0.03 3 d SP . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
Ca1 O1 2.3949(12) 4_665 ?
Ca1 O1 2.3949(12) 3_655 ?
Ca1 O1 2.3949(12) . ?
Ca1 O2 2.4537(13) 9 ?
Ca1 O2 2.4537(13) 10_655 ?
Ca1 O2 2.4537(13) 7_665 ?
Ca1 O3 2.8025(14) 10_655 ?
Ca1 O3 2.8025(14) 9 ?
Ca1 O3 2.8025(14) 7_665 ?
Ca1 P1 3.2048(6) 9 ?
Ca1 P1 3.2048(6) 10_655 ?
Ca1 P1 3.2048(6) 7_665 ?
Ca2 F1 2.3050(5) . ?
Ca2 Cl1 2.32(3) 8_556 ?
Ca2 Cl1 2.32(3) . ?
Ca2 O3 2.3472(14) 10 ?
Ca2 O3 2.3472(14) 5 ?
Ca2 O2 2.3753(18) 4_565 ?
Ca2 O4 2.38(3) . ?
Ca2 O4 2.38(3) 8_556 ?
Ca2 O3 2.4990(13) 8_556 ?
Ca2 O3 2.4990(13) . ?
Ca2 O1 2.7059(19) 3 ?
Ca2 P1 3.0733(8) . ?
P1 O3 1.5324(13) . ?
P1 O3 1.5324(13) 8_556 ?
P1 O1 1.5351(18) . ?
P1 O2 1.5368(19) . ?
P1 Ca1 3.2048(6) 2_665 ?
P1 Ca1 3.2048(6) 7_665 ?
P1 Ca2 3.2666(8) 4 ?
P1 Ca2 3.4907(8) 3_665 ?
O1 Ca1 2.3949(12) 8_556 ?
O1 Ca2 2.7059(19) 4 ?
O2 Ca2 2.3753(18) 3_665 ?
O2 Ca1 2.4537(13) 7_665 ?
O2 Ca1 2.4537(13) 2_665 ?
O3 Ca2 2.3472(13) 9 ?
O3 Ca1 2.8025(14) 7_665 ?
F1 Cl1 0.2(2) . ?
F1 Cl1 0.2(2) 8_556 ?
F1 O4 0.59(13) 8_556 ?
F1 O4 0.59(13) . ?
F1 Ca2 2.3050(5) 3 ?
F1 Ca2 2.3050(5) 4 ?
Cl1 O4 0.35(19) 8_556 ?
Cl1 Cl1 0.5(5) 8_556 ?
Cl1 O4 0.8(3) . ?
Cl1 Ca2 2.32(3) 3 ?
Cl1 Ca2 2.32(3) 4 ?
O4 Cl1 0.35(19) 8_556 ?
O4 O4 1.2(3) 8_556 ?
O4 Ca2 2.38(3) 3 ?
O4 Ca2 2.38(3) 4 ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
O1 Ca1 O1 74.69(5) 4_665 3_655 ?
O1 Ca1 O1 74.69(5) 4_665 . ?
O1 Ca1 O1 74.69(5) 3_655 . ?
O1 Ca1 O2 154.21(6) 4_665 9 ?
O1 Ca1 O2 92.55(4) 3_655 9 ?
O1 Ca1 O2 124.17(6) . 9 ?
O1 Ca1 O2 92.55(4) 4_665 10_655 ?
O1 Ca1 O2 124.17(6) 3_655 10_655 ?
O1 Ca1 O2 154.21(6) . 10_655 ?
O2 Ca1 O2 75.95(5) 9 10_655 ?
O1 Ca1 O2 124.17(6) 4_665 7_665 ?
O1 Ca1 O2 154.21(6) 3_655 7_665 ?
O1 Ca1 O2 92.55(4) . 7_665 ?
O2 Ca1 O2 75.95(5) 9 7_665 ?
O2 Ca1 O2 75.95(5) 10_655 7_665 ?
O1 Ca1 O3 86.56(5) 4_665 10_655 ?
O1 Ca1 O3 69.06(5) 3_655 10_655 ?
O1 Ca1 O3 142.48(5) . 10_655 ?
O2 Ca1 O3 67.83(5) 9 10_655 ?
O2 Ca1 O3 55.87(5) 10_655 10_655 ?
O2 Ca1 O3 124.61(5) 7_665 10_655 ?
O1 Ca1 O3 142.48(5) 4_665 9 ?
O1 Ca1 O3 86.56(5) 3_655 9 ?
O1 Ca1 O3 69.06(5) . 9 ?
O2 Ca1 O3 55.87(5) 9 9 ?
O2 Ca1 O3 124.61(5) 10_655 9 ?
O2 Ca1 O3 67.83(5) 7_665 9 ?
O3 Ca1 O3 116.989(18) 10_655 9 ?
O1 Ca1 O3 69.06(5) 4_665 7_665 ?
O1 Ca1 O3 142.48(5) 3_655 7_665 ?
O1 Ca1 O3 86.56(5) . 7_665 ?
O2 Ca1 O3 124.61(5) 9 7_665 ?
O2 Ca1 O3 67.83(5) 10_655 7_665 ?
O2 Ca1 O3 55.87(5) 7_665 7_665 ?
O3 Ca1 O3 116.989(18) 10_655 7_665 ?
O3 Ca1 O3 116.989(18) 9 7_665 ?
O1 Ca1 P1 166.57(4) 4_665 9 ?
O1 Ca1 P1 92.79(4) 3_655 9 ?
O1 Ca1 P1 97.59(4) . 9 ?
O2 Ca1 P1 27.66(4) 9 9 ?
O2 Ca1 P1 98.65(4) 10_655 9 ?
O2 Ca1 P1 66.30(4) 7_665 9 ?
O3 Ca1 P1 93.58(3) 10_655 9 ?
O3 Ca1 P1 28.56(3) 9 9 ?
O3 Ca1 P1 122.16(3) 7_665 9 ?
O1 Ca1 P1 92.79(4) 4_665 10_655 ?
O1 Ca1 P1 97.59(4) 3_655 10_655 ?
O1 Ca1 P1 166.57(4) . 10_655 ?
O2 Ca1 P1 66.30(4) 9 10_655 ?
O2 Ca1 P1 27.66(4) 10_655 10_655 ?
O2 Ca1 P1 98.65(4) 7_665 10_655 ?
O3 Ca1 P1 28.56(3) 10_655 10_655 ?
O3 Ca1 P1 122.16(3) 9 10_655 ?
O3 Ca1 P1 93.58(3) 7_665 10_655 ?
P1 Ca1 P1 93.706(15) 9 10_655 ?
O1 Ca1 P1 97.59(4) 4_665 7_665 ?
O1 Ca1 P1 166.57(4) 3_655 7_665 ?
O1 Ca1 P1 92.79(4) . 7_665 ?
O2 Ca1 P1 98.65(4) 9 7_665 ?
O2 Ca1 P1 66.30(4) 10_655 7_665 ?
O2 Ca1 P1 27.66(4) 7_665 7_665 ?
O3 Ca1 P1 122.16(3) 10_655 7_665 ?
O3 Ca1 P1 93.58(3) 9 7_665 ?
O3 Ca1 P1 28.56(3) 7_665 7_665 ?
P1 Ca1 P1 93.706(15) 9 7_665 ?
P1 Ca1 P1 93.706(15) 10_655 7_665 ?
F1 Ca2 Cl1 6(6) . 8_556 ?
F1 Ca2 Cl1 6(6) . . ?
Cl1 Ca2 Cl1 12(10) 8_556 . ?
F1 Ca2 O3 103.03(3) . 10 ?
Cl1 Ca2 O3 97(6) 8_556 10 ?
Cl1 Ca2 O3 109(6) . 10 ?
F1 Ca2 O3 103.03(3) . 5 ?
Cl1 Ca2 O3 109(6) 8_556 5 ?
Cl1 Ca2 O3 97(6) . 5 ?
O3 Ca2 O3 139.33(7) 10 5 ?
F1 Ca2 O2 152.65(5) . 4_565 ?
Cl1 Ca2 O2 152.0(12) 8_556 4_565 ?
Cl1 Ca2 O2 152.0(12) . 4_565 ?
O3 Ca2 O2 85.48(3) 10 4_565 ?
O3 Ca2 O2 85.48(3) 5 4_565 ?
F1 Ca2 O4 14(3) . . ?
Cl1 Ca2 O4 8(5) 8_556 . ?
Cl1 Ca2 O4 21(8) . . ?
O3 Ca2 O4 89(3) 10 . ?
O3 Ca2 O4 117(3) 5 . ?
O2 Ca2 O4 149.3(14) 4_565 . ?
F1 Ca2 O4 14(3) . 8_556 ?
Cl1 Ca2 O4 21(8) 8_556 8_556 ?
Cl1 Ca2 O4 8(5) . 8_556 ?
O3 Ca2 O4 117(3) 10 8_556 ?
O3 Ca2 O4 89(3) 5 8_556 ?
O2 Ca2 O4 149.3(14) 4_565 8_556 ?
O4 Ca2 O4 29(6) . 8_556 ?
F1 Ca2 O3 81.94(4) . 8_556 ?
Cl1 Ca2 O3 85(3) 8_556 8_556 ?
Cl1 Ca2 O3 79(3) . 8_556 ?
O3 Ca2 O3 136.21(5) 10 8_556 ?
O3 Ca2 O3 78.18(3) 5 8_556 ?
O2 Ca2 O3 74.35(5) 4_565 8_556 ?
O4 Ca2 O3 89.3(16) . 8_556 ?
O4 Ca2 O3 75.0(14) 8_556 8_556 ?
F1 Ca2 O3 81.94(4) . . ?
Cl1 Ca2 O3 79(3) 8_556 . ?
Cl1 Ca2 O3 85(3) . . ?
O3 Ca2 O3 78.18(3) 10 . ?
O3 Ca2 O3 136.21(5) 5 . ?
O2 Ca2 O3 74.35(5) 4_565 . ?
O4 Ca2 O3 75.0(14) . . ?
O4 Ca2 O3 89.3(16) 8_556 . ?
O3 Ca2 O3 59.23(6) 8_556 . ?
F1 Ca2 O1 106.66(4) . 3 ?
Cl1 Ca2 O1 106.6(2) 8_556 3 ?
Cl1 Ca2 O1 106.6(2) . 3 ?
O3 Ca2 O1 71.46(4) 10 3 ?
O3 Ca2 O1 71.46(4) 5 3 ?
O2 Ca2 O1 100.69(6) 4_565 3 ?
O4 Ca2 O1 106.1(2) . 3 ?
O4 Ca2 O1 106.1(2) 8_556 3 ?
O3 Ca2 O1 149.56(3) 8_556 3 ?
O3 Ca2 O1 149.56(3) . 3 ?
F1 Ca2 P1 83.161(18) . . ?
Cl1 Ca2 P1 83.20(10) 8_556 . ?
Cl1 Ca2 P1 83.20(10) . . ?
O3 Ca2 P1 106.82(3) 10 . ?
O3 Ca2 P1 106.82(3) 5 . ?
O2 Ca2 P1 69.49(5) 4_565 . ?
O4 Ca2 P1 83.38(10) . . ?
O4 Ca2 P1 83.38(10) 8_556 . ?
O3 Ca2 P1 29.70(3) 8_556 . ?
O3 Ca2 P1 29.70(3) . . ?
O1 Ca2 P1 170.18(4) 3 . ?
O3 P1 O3 107.38(10) . 8_556 ?
O3 P1 O1 111.11(6) . . ?
O3 P1 O1 111.11(6) 8_556 . ?
O3 P1 O2 107.92(7) . . ?
O3 P1 O2 107.92(7) 8_556 . ?
O1 P1 O2 111.23(10) . . ?
O3 P1 Ca2 53.91(5) . . ?
O3 P1 Ca2 53.91(5) 8_556 . ?
O1 P1 Ca2 133.32(8) . . ?
O2 P1 Ca2 115.46(7) . . ?
O3 P1 Ca1 112.53(6) . 2_665 ?
O3 P1 Ca1 60.98(6) 8_556 2_665 ?
O1 P1 Ca1 135.86(5) . 2_665 ?
O2 P1 Ca1 47.84(5) . 2_665 ?
Ca2 P1 Ca1 80.144(15) . 2_665 ?
O3 P1 Ca1 60.98(6) . 7_665 ?
O3 P1 Ca1 112.53(6) 8_556 7_665 ?
O1 P1 Ca1 135.86(5) . 7_665 ?
O2 P1 Ca1 47.84(5) . 7_665 ?
Ca2 P1 Ca1 80.144(15) . 7_665 ?
Ca1 P1 Ca1 65.20(2) 2_665 7_665 ?
O3 P1 Ca2 79.54(6) . 4 ?
O3 P1 Ca2 79.54(6) 8_556 4 ?
O1 P1 Ca2 55.33(7) . 4 ?
O2 P1 Ca2 166.55(7) . 4 ?
Ca2 P1 Ca2 77.99(2) . 4 ?
Ca1 P1 Ca2 140.466(14) 2_665 4 ?
Ca1 P1 Ca2 140.466(14) 7_665 4 ?
O3 P1 Ca2 122.52(6) . 3_665 ?
O3 P1 Ca2 122.52(6) 8_556 3_665 ?
O1 P1 Ca2 77.32(7) . 3_665 ?
O2 P1 Ca2 33.90(7) . 3_665 ?
Ca2 P1 Ca2 149.36(2) . 3_665 ?
Ca1 P1 Ca2 74.148(13) 2_665 3_665 ?
Ca1 P1 Ca2 74.148(13) 7_665 3_665 ?
Ca2 P1 Ca2 132.65(2) 4 3_665 ?
P1 O1 Ca1 129.89(5) . 8_556 ?
P1 O1 Ca1 129.89(5) . . ?
Ca1 O1 Ca1 91.07(6) 8_556 . ?
P1 O1 Ca2 96.86(8) . 4 ?
Ca1 O1 Ca2 101.72(6) 8_556 4 ?
Ca1 O1 Ca2 101.72(6) . 4 ?
P1 O2 Ca2 124.94(10) . 3_665 ?
P1 O2 Ca1 104.50(7) . 7_665 ?
Ca2 O2 Ca1 113.68(6) 3_665 7_665 ?
P1 O2 Ca1 104.50(7) . 2_665 ?
Ca2 O2 Ca1 113.68(6) 3_665 2_665 ?
Ca1 O2 Ca1 89.44(6) 7_665 2_665 ?
P1 O3 Ca2 142.14(7) . 9 ?
P1 O3 Ca2 96.38(7) . . ?
Ca2 O3 Ca2 117.20(5) 9 . ?
P1 O3 Ca1 90.46(6) . 7_665 ?
Ca2 O3 Ca1 100.19(5) 9 7_665 ?
Ca2 O3 Ca1 99.22(4) . 7_665 ?
Cl1 F1 Cl1 180.0(3) . 8_556 ?
Cl1 F1 O4 0.00(10) . 8_556 ?
Cl1 F1 O4 180.00(7) 8_556 8_556 ?
Cl1 F1 O4 180.00(17) . . ?
Cl1 F1 O4 0.00(7) 8_556 . ?
O4 F1 O4 180.000(14) 8_556 . ?
Cl1 F1 Ca2 90.00(10) . 3 ?
Cl1 F1 Ca2 90.00(10) 8_556 3 ?
O4 F1 Ca2 90.00(2) 8_556 3 ?
O4 F1 Ca2 90.00(2) . 3 ?
Cl1 F1 Ca2 90.00(5) . . ?
Cl1 F1 Ca2 90.00(5) 8_556 . ?
O4 F1 Ca2 90.000(11) 8_556 . ?
O4 F1 Ca2 90.000(11) . . ?
Ca2 F1 Ca2 120.0 3 . ?
Cl1 F1 Ca2 90.00(5) . 4 ?
Cl1 F1 Ca2 90.00(5) 8_556 4 ?
O4 F1 Ca2 90.000(11) 8_556 4 ?
O4 F1 Ca2 90.000(11) . 4 ?
Ca2 F1 Ca2 120.0 3 4 ?
Ca2 F1 Ca2 120.0 . 4 ?
F1 Cl1 O4 180.00(10) . 8_556 ?
F1 Cl1 Cl1 0.00(6) . 8_556 ?
O4 Cl1 Cl1 180.00(17) 8_556 8_556 ?
F1 Cl1 O4 0.00(4) . . ?
O4 Cl1 O4 180.00(11) 8_556 . ?
Cl1 Cl1 O4 0.00(4) 8_556 . ?
F1 Cl1 Ca2 84(6) . 3 ?
O4 Cl1 Ca2 96(6) 8_556 3 ?
Cl1 Cl1 Ca2 84(6) 8_556 3 ?
O4 Cl1 Ca2 84(6) . 3 ?
F1 Cl1 Ca2 84(6) . . ?
O4 Cl1 Ca2 96(6) 8_556 . ?
Cl1 Cl1 Ca2 84(6) 8_556 . ?
O4 Cl1 Ca2 84(6) . . ?
Ca2 Cl1 Ca2 119(2) 3 . ?
F1 Cl1 Ca2 84(6) . 4 ?
O4 Cl1 Ca2 96(6) 8_556 4 ?
Cl1 Cl1 Ca2 84(6) 8_556 4 ?
O4 Cl1 Ca2 84(6) . 4 ?
Ca2 Cl1 Ca2 119(2) 3 4 ?
Ca2 Cl1 Ca2 119(2) . 4 ?
Cl1 O4 F1 0.00(6) 8_556 . ?
Cl1 O4 Cl1 0.00(9) 8_556 . ?
F1 O4 Cl1 0.000(8) . . ?
Cl1 O4 O4 0.00(7) 8_556 8_556 ?
F1 O4 O4 0.000(7) . 8_556 ?
Cl1 O4 O4 0.00(3) . 8_556 ?
Cl1 O4 Ca2 76(3) 8_556 3 ?
F1 O4 Ca2 76(3) . 3 ?
Cl1 O4 Ca2 76(3) . 3 ?
O4 O4 Ca2 76(3) 8_556 3 ?
Cl1 O4 Ca2 76(3) 8_556 . ?
F1 O4 Ca2 76(3) . . ?
Cl1 O4 Ca2 76(3) . . ?
O4 O4 Ca2 76(3) 8_556 . ?
Ca2 O4 Ca2 114(2) 3 . ?
Cl1 O4 Ca2 76(3) 8_556 4 ?
F1 O4 Ca2 76(3) . 4 ?
Cl1 O4 Ca2 76(3) . 4 ?
O4 O4 Ca2 76(3) 8_556 4 ?
Ca2 O4 Ca2 114(2) 3 4 ?
Ca2 O4 Ca2 114(2) . 4 ?
 
_diffrn_measured_fraction_theta_max    0.986
_diffrn_reflns_theta_full              27.50
_diffrn_measured_fraction_theta_full   0.986
_refine_diff_density_max    0.440
_refine_diff_density_min   -0.369
_refine_diff_density_rms    0.081
