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

data_New_Global_Publ_Block

_publ_section_related_literature ?

# Added by publCIF - use a unique identifier for each data block

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


# SUBMISSION DETAILS

_publ_contact_author_name            
'Matteo Alvaro'   # Name of author for correspondence
_publ_contact_author_address             # Address of author for correspondence
;
Cryst Lab, Dept of Geosciences, Virginia Tech, Blacksburg, VA 24060, USA
;

_publ_contact_author_email           ?
_publ_contact_author_fax             ?
_publ_contact_author_phone           ?

_publ_contact_letter
;
Please consider this CIF for publication. I certify that this contibution is the
original work of those listed as authors; that it has not been published
before (in any language or medium) and is not being considered for publication
elsewhere; that all authors concur with and are aware of the submission; that
all workers involved in the study are listed as authors or given proper credit
in the acknowledgements; that I have obtained permission for and acknowledged
the source of any excerpts from other copyright works; and that to the best of
my knowledge the paper contains no statements which are libellous, unlawful or
in any way actionable. All coauthors have made significant scientific
contributions to the work reported, including the ideas and their execution,
and share responsibility and accountability for the results.
;
   
_publ_requested_journal              ?
_publ_requested_category             ?   

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

# TITLE AND AUTHOR LIST

_publ_section_title
;
High-pressure behaviour of zoisite
;
_publ_section_title_footnote  # remove if not required
; ?
;         
 
# The loop structure below should contain the names and addresses of all 
# authors, in the required order of publication. Repeat as necessary.

# NB if using publCIF, the Author database tool might prove useful
# (see the Tools menu in publCIF)

loop_
_publ_author_name
_publ_author_address
_publ_author_footnote
'Alvaro, Matteo'
;
Cryst Lab, Dept of Geosciences, Virginia Tech, Blacksburg, VA 24060, USA
;
.
'Angel, Ross J.'
;
Cryst Lab, Dept of Geosciences, Virginia Tech, Blacksburg, VA 24060, USA
;
.
'Camara, Fernando'
;
Dipartimento di ScienzeMineralogiche e Petrologiche, via Valperga Caluso 35 -
10125 Torino (Italy)
;
.



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

# TEXT

_publ_section_synopsis
;
?
;
_publ_section_abstract
;
?
;
_publ_section_comment
;
The stucture of the title compound, (I), is shown below. Dimensions are
available in the archived CIF.

For related literature, see [type here to add references to related
literature].
;
_publ_section_acknowledgements 	# remove if not required
;
?
;
_publ_section_references
;
?
;
_publ_section_figure_captions
;
?
;
_publ_section_exptl_prep
;
?
;
_publ_section_exptl_refinement
;
?
;
#==============================================================================
_publ_manuscript_text
# Used for convenience to store draft or replaced versions
# of the abstract, comment etc.
# Its contents will not be output
;
?
;

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

# Formatted by publCIF

data_ma2p9b

_audit_update_record             
;
2011-09-29 # Formatted by publCIF
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        Zoisite
_chemical_name_common            Zoisite
_chemical_formula_moiety         'Ca2, (Fe3 Al3)3, O13 Si3 H'
_chemical_formula_sum            'Al3 Ca2 O13 Si3 H'
_chemical_melting_point          ?

_exptl_crystal_description       Prismatic
_exptl_crystal_colour            Yellow

_diffrn_ambient_temperature      293(2)
_diffrn_ambient_pressure         6510960
_chemical_formula_weight         454.357

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_symmetry_int_tables_number      62
_chemical_absolute_configuration ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   16.0539(4)
_cell_length_b                   5.4609(4)
_cell_length_c                   9.8437(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     863.00(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             872
_exptl_absorpt_coefficient_mu    2.126
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_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            1508
_diffrn_reflns_av_R_equivalents  0.1517
_diffrn_reflns_av_sigmaI/netI    0.2682
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.43
_diffrn_reflns_theta_max         29.99
_reflns_number_total             1000
_reflns_number_gt                552
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ 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/[\s^2^(Fo^2^)+(0.0795P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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       0.040(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         1000
_refine_ls_number_parameters     57
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1704
_refine_ls_R_factor_gt           0.0784
_refine_ls_wR_factor_ref         0.1680
_refine_ls_wR_factor_gt          0.1456
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_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
T1 Si 0.41022(16) 0.7500 0.2796(4) 0.0108(7) Uiso 1 2 d S . .
T2 Si 0.08005(18) 0.2500 0.1058(4) 0.0119(7) Uiso 1 2 d S . .
T3 Si 0.15990(17) 0.2500 0.4356(3) 0.0096(6) Uiso 1 2 d S . .
M12 Al 0.24902(13) 0.9989(5) 0.1873(3) 0.0109(5) Uiso 1 1 d . . .
M3 Al 0.10533(19) 0.7500 0.2993(4) 0.0113(7) Uiso 1 2 d S . .
Ca1 Ca 0.36544(14) 0.2500 0.4359(3) 0.0141(5) Uiso 1.00 2 d SP . .
Ca2 Ca 0.45481(14) 0.2500 0.1103(3) 0.0128(6) Uiso 0.96 2 d SP . .
O1 O 0.1280(3) 0.9936(9) 0.1472(6) 0.0122(12) Uiso 1 1 d . . .
O2 O 0.1009(3) 0.0128(10) 0.4321(6) 0.0128(11) Uiso 1 1 d . . .
O3 O 0.3584(3) 0.9940(9) 0.2411(6) 0.0113(10) Uiso 1 1 d . . .
O4 O 0.2194(5) 0.7500 0.3033(9) 0.0155(18) Uiso 1 2 d S . .
O5 O 0.2267(4) 0.2500 0.3110(8) 0.0072(15) Uiso 1 2 d S . .
O6 O 0.2702(4) 0.7500 0.0575(9) 0.0121(15) Uiso 1 2 d S . .
O7 O 0.9893(5) 0.2500 0.1666(9) 0.0185(19) Uiso 1 2 d S . .
O8 O 0.9953(4) 0.7500 0.3024(9) 0.0142(17) Uiso 1 2 d S . .
O9 O 0.4207(6) 0.7500 0.4431(10) 0.028(2) Uiso 1 2 d S . .
O10 O 0.2621(4) 0.2500 0.0660(9) 0.0125(16) Uiso 1 2 d S . .

_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
T1 O8 1.587(8) 6_556 ?
T1 O3 1.616(5) 7_575 ?
T1 O3 1.616(5) . ?
T1 O9 1.618(10) . ?
T1 Ca1 3.216(2) 1_565 ?
T1 Ca1 3.216(2) . ?
T1 Ca2 3.278(2) . ?
T1 Ca2 3.278(2) 1_565 ?
T2 O7 1.574(9) 1_455 ?
T2 O9 1.602(10) 2_564 ?
T2 O1 1.649(5) 7_575 ?
T2 O1 1.649(5) 1_545 ?
T2 Ca1 3.319(3) 2_554 ?
T2 Ca1 3.319(3) 2_564 ?
T2 Ca2 3.442(4) 6_556 ?
T2 Ca1 3.470(4) 6_556 ?
T3 O2 1.605(5) . ?
T3 O2 1.605(5) 7_565 ?
T3 O5 1.629(8) . ?
T3 O6 1.643(8) 2_565 ?
T3 Ca1 3.300(4) . ?
T3 Ca2 3.323(3) 6_556 ?
M12 O10 1.830(6) 1_565 ?
M12 O3 1.835(5) . ?
M12 O4 1.837(6) . ?
M12 O5 1.869(6) 1_565 ?
M12 O6 1.896(7) . ?
M12 O1 1.983(5) . ?
M12 M12 2.718(5) 7_575 ?
M12 M12 2.743(5) 7_585 ?
M12 M3 2.896(4) . ?
M12 Ca1 3.369(3) 2_564 ?
M12 Ca1 3.371(3) 1_565 ?
M12 Ca2 3.656(3) 1_565 ?
M3 O8 1.766(8) 1_455 ?
M3 O4 1.832(8) . ?
M3 O2 1.943(6) 1_565 ?
M3 O2 1.943(6) 7_565 ?
M3 O1 2.035(6) 7_575 ?
M3 O1 2.035(6) . ?
M3 M12 2.896(4) 7_575 ?
M3 Ca2 3.210(5) 2_565 ?
M3 Ca1 3.608(5) 2_564 ?
Ca1 O7 2.230(9) 6_556 ?
Ca1 O3 2.376(6) 1_545 ?
Ca1 O3 2.376(6) 7_575 ?
Ca1 O1 2.471(6) 8_656 ?
Ca1 O1 2.471(6) 2_565 ?
Ca1 O6 2.485(8) 2_565 ?
Ca1 O5 2.545(7) . ?
Ca1 O9 2.872(3) . ?
Ca1 O9 2.872(3) 1_545 ?
Ca1 T1 3.216(2) 1_545 ?
Ca2 O7 2.265(9) 6_556 ?
Ca2 O2 2.436(6) 2_554 ?
Ca2 O2 2.436(6) 8_665 ?
Ca2 O3 2.451(6) 1_545 ?
Ca2 O3 2.451(6) 7_575 ?
Ca2 O2 2.711(5) 6_656 ?
Ca2 O2 2.711(5) 4 ?
Ca2 O8 2.935(3) 6_556 ?
Ca2 O8 2.935(3) 6_546 ?
Ca2 O10 3.124(8) . ?
Ca2 M3 3.210(5) 2_564 ?
O1 T2 1.649(5) 1_565 ?
O1 Ca1 2.471(6) 2_564 ?
O2 M3 1.943(6) 1_545 ?
O2 Ca2 2.436(6) 2 ?
O2 Ca2 2.711(5) 6_556 ?
O3 Ca1 2.376(6) 1_565 ?
O3 Ca2 2.451(6) 1_565 ?
O4 M12 1.837(6) 7_575 ?
O5 M12 1.869(6) 1_545 ?
O5 M12 1.869(6) 7_575 ?
O6 T3 1.643(8) 2_564 ?
O6 M12 1.896(7) 7_575 ?
O6 Ca1 2.485(8) 2_564 ?
O7 T2 1.574(9) 1_655 ?
O7 Ca1 2.230(8) 6_656 ?
O7 Ca2 2.265(9) 6_656 ?
O8 T1 1.587(8) 6_656 ?
O8 M3 1.766(8) 1_655 ?
O8 Ca2 2.935(3) 6_656 ?
O8 Ca2 2.935(3) 6_666 ?
O9 T2 1.602(10) 2_565 ?
O9 O1 2.571(10) 8_656 ?
O9 O3 2.594(10) 7_575 ?
O9 O7 2.632(13) 2_665 ?
O9 O8 2.697(12) 6_556 ?
O9 Ca1 2.872(3) 1_565 ?
O10 M12 1.830(6) 7_575 ?
O10 M12 1.830(6) 1_545 ?

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
O8 T1 O3 108.9(3) 6_556 7_575 ?
O8 T1 O3 108.9(3) 6_556 . ?
O3 T1 O3 111.1(4) 7_575 . ?
O8 T1 O9 114.6(5) 6_556 . ?
O3 T1 O9 106.7(3) 7_575 . ?
O3 T1 O9 106.7(3) . . ?
O8 T1 Ca1 115.84(12) 6_556 1_565 ?
O3 T1 Ca1 134.2(2) 7_575 1_565 ?
O3 T1 Ca1 45.3(2) . 1_565 ?
O9 T1 Ca1 63.08(12) . 1_565 ?
O8 T1 Ca1 115.84(12) 6_556 . ?
O3 T1 Ca1 45.3(2) 7_575 . ?
O3 T1 Ca1 134.2(2) . . ?
O9 T1 Ca1 63.08(12) . . ?
Ca1 T1 Ca1 116.23(13) 1_565 . ?
O8 T1 Ca2 63.47(13) 6_556 . ?
O3 T1 Ca2 46.06(19) 7_575 . ?
O3 T1 Ca2 132.8(3) . . ?
O9 T1 Ca2 118.89(12) . . ?
Ca1 T1 Ca2 178.03(13) 1_565 . ?
Ca1 T1 Ca2 65.47(6) . . ?
O8 T1 Ca2 63.47(13) 6_556 1_565 ?
O3 T1 Ca2 132.8(3) 7_575 1_565 ?
O3 T1 Ca2 46.06(19) . 1_565 ?
O9 T1 Ca2 118.89(12) . 1_565 ?
Ca1 T1 Ca2 65.47(6) 1_565 1_565 ?
Ca1 T1 Ca2 178.03(13) . 1_565 ?
Ca2 T1 Ca2 112.81(13) . 1_565 ?
O7 T2 O9 111.9(5) 1_455 2_564 ?
O7 T2 O1 109.7(3) 1_455 7_575 ?
O9 T2 O1 104.5(3) 2_564 7_575 ?
O7 T2 O1 109.7(3) 1_455 1_545 ?
O9 T2 O1 104.5(3) 2_564 1_545 ?
O1 T2 O1 116.2(4) 7_575 1_545 ?
O7 T2 Ca1 115.80(15) 1_455 2_554 ?
O9 T2 Ca1 59.87(12) 2_564 2_554 ?
O1 T2 Ca1 134.4(2) 7_575 2_554 ?
O1 T2 Ca1 45.8(2) 1_545 2_554 ?
O7 T2 Ca1 115.80(15) 1_455 2_564 ?
O9 T2 Ca1 59.87(12) 2_564 2_564 ?
O1 T2 Ca1 45.8(2) 7_575 2_564 ?
O1 T2 Ca1 134.4(2) 1_545 2_564 ?
Ca1 T2 Ca1 110.69(13) 2_554 2_564 ?
O7 T2 Ca2 31.9(3) 1_455 6_556 ?
O9 T2 Ca2 143.9(4) 2_564 6_556 ?
O1 T2 Ca2 94.1(2) 7_575 6_556 ?
O1 T2 Ca2 94.1(2) 1_545 6_556 ?
Ca1 T2 Ca2 124.26(6) 2_554 6_556 ?
Ca1 T2 Ca2 124.26(6) 2_564 6_556 ?
O7 T2 Ca1 29.1(3) 1_455 6_556 ?
O9 T2 Ca1 82.8(3) 2_564 6_556 ?
O1 T2 Ca1 119.52(19) 7_575 6_556 ?
O1 T2 Ca1 119.52(19) 1_545 6_556 ?
Ca1 T2 Ca1 101.66(8) 2_554 6_556 ?
Ca1 T2 Ca1 101.66(8) 2_564 6_556 ?
Ca2 T2 Ca1 61.07(8) 6_556 6_556 ?
O2 T3 O2 107.6(4) . 7_565 ?
O2 T3 O5 111.8(3) . . ?
O2 T3 O5 111.8(3) 7_565 . ?
O2 T3 O6 114.8(3) . 2_565 ?
O2 T3 O6 114.8(3) 7_565 2_565 ?
O5 T3 O6 95.8(4) . 2_565 ?
O2 T3 Ca1 126.2(2) . . ?
O2 T3 Ca1 126.2(2) 7_565 . ?
O5 T3 Ca1 48.9(3) . . ?
O6 T3 Ca1 46.9(3) 2_565 . ?
O2 T3 Ca2 54.0(2) . 6_556 ?
O2 T3 Ca2 54.0(2) 7_565 6_556 ?
O5 T3 Ca2 123.3(3) . 6_556 ?
O6 T3 Ca2 140.9(3) 2_565 6_556 ?
Ca1 T3 Ca2 172.24(13) . 6_556 ?
O10 M12 O3 95.1(3) 1_565 . ?
O10 M12 O4 171.5(3) 1_565 . ?
O3 M12 O4 93.3(3) . . ?
O10 M12 O5 84.1(3) 1_565 1_565 ?
O3 M12 O5 90.4(3) . 1_565 ?
O4 M12 O5 95.1(3) . 1_565 ?
O10 M12 O6 94.4(3) 1_565 . ?
O3 M12 O6 90.7(3) . . ?
O4 M12 O6 86.3(3) . . ?
O5 M12 O6 178.2(3) 1_565 . ?
O10 M12 O1 89.6(3) 1_565 . ?
O3 M12 O1 174.5(3) . . ?
O4 M12 O1 81.9(3) . . ?
O5 M12 O1 87.3(3) 1_565 . ?
O6 M12 O1 91.8(3) . . ?
O10 M12 M12 138.5(2) 1_565 7_575 ?
O3 M12 M12 89.17(18) . 7_575 ?
O4 M12 M12 42.3(2) . 7_575 ?
O5 M12 M12 137.22(19) 1_565 7_575 ?
O6 M12 M12 44.2(2) . 7_575 ?
O1 M12 M12 89.17(16) . 7_575 ?
O10 M12 M12 41.5(2) 1_565 7_585 ?
O3 M12 M12 90.83(18) . 7_585 ?
O4 M12 M12 137.7(2) . 7_585 ?
O5 M12 M12 42.78(19) 1_565 7_585 ?
O6 M12 M12 135.8(2) . 7_585 ?
O1 M12 M12 90.83(16) . 7_585 ?
M12 M12 M12 180.000(1) 7_575 7_585 ?
O10 M12 M3 133.7(3) 1_565 . ?
O3 M12 M3 130.2(2) . . ?
O4 M12 M3 37.8(2) . . ?
O5 M12 M3 86.8(2) 1_565 . ?
O6 M12 M3 93.6(2) . . ?
O1 M12 M3 44.62(18) . . ?
M12 M12 M3 62.01(6) 7_575 . ?
M12 M12 M3 117.99(6) 7_585 . ?
O10 M12 Ca1 83.4(2) 1_565 2_564 ?
O3 M12 Ca1 136.7(2) . 2_564 ?
O4 M12 Ca1 91.0(3) . 2_564 ?
O5 M12 Ca1 132.1(2) 1_565 2_564 ?
O6 M12 Ca1 46.6(2) . 2_564 ?
O1 M12 Ca1 46.64(18) . 2_564 ?
M12 M12 Ca1 66.21(5) 7_575 2_564 ?
M12 M12 Ca1 113.79(5) 7_585 2_564 ?
M3 M12 Ca1 69.86(9) . 2_564 ?
O10 M12 Ca1 96.0(2) 1_565 1_565 ?
O3 M12 Ca1 42.75(19) . 1_565 ?
O4 M12 Ca1 89.6(3) . 1_565 ?
O5 M12 Ca1 48.3(2) 1_565 1_565 ?
O6 M12 Ca1 133.0(2) . 1_565 ?
O1 M12 Ca1 133.9(2) . 1_565 ?
M12 M12 Ca1 114.01(5) 7_575 1_565 ?
M12 M12 Ca1 65.99(5) 7_585 1_565 ?
M3 M12 Ca1 110.87(12) . 1_565 ?
Ca1 M12 Ca1 179.26(10) 2_564 1_565 ?
O10 M12 Ca2 58.7(2) 1_565 1_565 ?
O3 M12 Ca2 36.89(19) . 1_565 ?
O4 M12 Ca2 129.8(3) . 1_565 ?
O5 M12 Ca2 91.9(2) 1_565 1_565 ?
O6 M12 Ca2 88.1(2) . 1_565 ?
O1 M12 Ca2 148.2(2) . 1_565 ?
M12 M12 Ca2 112.03(4) 7_575 1_565 ?
M12 M12 Ca2 67.97(4) 7_585 1_565 ?
M3 M12 Ca2 167.11(11) . 1_565 ?
Ca1 M12 Ca2 119.46(9) 2_564 1_565 ?
Ca1 M12 Ca2 59.80(7) 1_565 1_565 ?
O8 M3 O4 177.8(5) 1_455 . ?
O8 M3 O2 87.2(3) 1_455 1_565 ?
O4 M3 O2 91.3(3) . 1_565 ?
O8 M3 O2 87.2(3) 1_455 7_565 ?
O4 M3 O2 91.3(3) . 7_565 ?
O2 M3 O2 95.3(4) 1_565 7_565 ?
O8 M3 O1 101.0(3) 1_455 7_575 ?
O4 M3 O1 80.6(3) . 7_575 ?
O2 M3 O1 169.8(3) 1_565 7_575 ?
O2 M3 O1 91.1(2) 7_565 7_575 ?
O8 M3 O1 101.0(3) 1_455 . ?
O4 M3 O1 80.6(3) . . ?
O2 M3 O1 91.1(2) 1_565 . ?
O2 M3 O1 169.8(3) 7_565 . ?
O1 M3 O1 81.6(3) 7_575 . ?
O8 M3 M12 143.4(2) 1_455 . ?
O4 M3 M12 38.0(2) . . ?
O2 M3 M12 86.49(18) 1_565 . ?
O2 M3 M12 129.2(2) 7_565 . ?
O1 M3 M12 83.36(19) 7_575 . ?
O1 M3 M12 43.18(15) . . ?
O8 M3 M12 143.4(2) 1_455 7_575 ?
O4 M3 M12 38.0(2) . 7_575 ?
O2 M3 M12 129.2(2) 1_565 7_575 ?
O2 M3 M12 86.49(18) 7_565 7_575 ?
O1 M3 M12 43.18(15) 7_575 7_575 ?
O1 M3 M12 83.36(19) . 7_575 ?
M12 M3 M12 55.99(11) . 7_575 ?
O8 M3 Ca2 71.5(3) 1_455 2_565 ?
O4 M3 Ca2 106.3(3) . 2_565 ?
O2 M3 Ca2 49.24(19) 1_565 2_565 ?
O2 M3 Ca2 49.24(19) 7_565 2_565 ?
O1 M3 Ca2 139.04(17) 7_575 2_565 ?
O1 M3 Ca2 139.04(17) . 2_565 ?
M12 M3 Ca2 127.07(13) . 2_565 ?
M12 M3 Ca2 127.07(13) 7_575 2_565 ?
O8 M3 Ca1 98.5(3) 1_455 2_564 ?
O4 M3 Ca1 83.7(3) . 2_564 ?
O2 M3 Ca1 132.22(19) 1_565 2_564 ?
O2 M3 Ca1 132.22(19) 7_565 2_564 ?
O1 M3 Ca1 41.20(17) 7_575 2_564 ?
O1 M3 Ca1 41.20(17) . 2_564 ?
M12 M3 Ca1 61.24(9) . 2_564 ?
M12 M3 Ca1 61.24(9) 7_575 2_564 ?
Ca2 M3 Ca1 169.97(12) 2_565 2_564 ?
O7 Ca1 O3 71.2(2) 6_556 1_545 ?
O7 Ca1 O3 71.2(2) 6_556 7_575 ?
O3 Ca1 O3 72.1(3) 1_545 7_575 ?
O7 Ca1 O1 110.0(2) 6_556 8_656 ?
O3 Ca1 O1 176.51(19) 1_545 8_656 ?
O3 Ca1 O1 111.39(19) 7_575 8_656 ?
O7 Ca1 O1 110.0(2) 6_556 2_565 ?
O3 Ca1 O1 111.39(19) 1_545 2_565 ?
O3 Ca1 O1 176.51(19) 7_575 2_565 ?
O1 Ca1 O1 65.1(3) 8_656 2_565 ?
O7 Ca1 O6 178.1(3) 6_556 2_565 ?
O3 Ca1 O6 110.3(2) 1_545 2_565 ?
O3 Ca1 O6 110.3(2) 7_575 2_565 ?
O1 Ca1 O6 68.4(2) 8_656 2_565 ?
O1 Ca1 O6 68.4(2) 2_565 2_565 ?
O7 Ca1 O5 124.2(3) 6_556 . ?
O3 Ca1 O5 64.43(19) 1_545 . ?
O3 Ca1 O5 64.43(19) 7_575 . ?
O1 Ca1 O5 116.37(19) 8_656 . ?
O1 Ca1 O5 116.37(19) 2_565 . ?
O6 Ca1 O5 57.7(3) 2_565 . ?
O7 Ca1 O9 74.68(19) 6_556 . ?
O3 Ca1 O9 126.4(3) 1_545 . ?
O3 Ca1 O9 58.3(2) 7_575 . ?
O1 Ca1 O9 56.9(2) 8_656 . ?
O1 Ca1 O9 118.6(2) 2_565 . ?
O6 Ca1 O9 104.99(19) 2_565 . ?
O5 Ca1 O9 106.38(18) . . ?
O7 Ca1 O9 74.68(19) 6_556 1_545 ?
O3 Ca1 O9 58.3(2) 1_545 1_545 ?
O3 Ca1 O9 126.4(2) 7_575 1_545 ?
O1 Ca1 O9 118.6(2) 8_656 1_545 ?
O1 Ca1 O9 56.9(2) 2_565 1_545 ?
O6 Ca1 O9 104.99(19) 2_565 1_545 ?
O5 Ca1 O9 106.38(18) . 1_545 ?
O9 Ca1 O9 143.9(3) . 1_545 ?
O7 Ca1 T1 65.42(10) 6_556 1_545 ?
O3 Ca1 T1 28.92(14) 1_545 1_545 ?
O3 Ca1 T1 97.12(17) 7_575 1_545 ?
O1 Ca1 T1 148.24(15) 8_656 1_545 ?
O1 Ca1 T1 86.34(14) 2_565 1_545 ?
O6 Ca1 T1 115.24(9) 2_565 1_545 ?
O5 Ca1 T1 87.96(12) . 1_545 ?
O9 Ca1 T1 138.6(2) . 1_545 ?
O9 Ca1 T1 30.2(2) 1_545 1_545 ?
O7 Ca1 T1 65.42(10) 6_556 . ?
O3 Ca1 T1 97.12(17) 1_545 . ?
O3 Ca1 T1 28.92(14) 7_575 . ?
O1 Ca1 T1 86.34(14) 8_656 . ?
O1 Ca1 T1 148.24(15) 2_565 . ?
O6 Ca1 T1 115.24(9) 2_565 . ?
O5 Ca1 T1 87.96(12) . . ?
O9 Ca1 T1 30.2(2) . . ?
O9 Ca1 T1 138.6(2) 1_545 . ?
T1 Ca1 T1 116.23(13) 1_545 . ?
O7 Ca1 T3 153.0(3) 6_556 . ?
O3 Ca1 T3 87.24(14) 1_545 . ?
O3 Ca1 T3 87.24(14) 7_575 . ?
O1 Ca1 T3 92.49(13) 8_656 . ?
O1 Ca1 T3 92.49(13) 2_565 . ?
O6 Ca1 T3 28.9(2) 2_565 . ?
O5 Ca1 T3 28.85(18) . . ?
O9 Ca1 T3 107.98(17) . . ?
O9 Ca1 T3 107.98(17) 1_545 . ?
T1 Ca1 T3 102.89(7) 1_545 . ?
T1 Ca1 T3 102.89(7) . . ?
O7 Ca2 O2 141.99(15) 6_556 2_554 ?
O7 Ca2 O2 141.99(15) 6_556 8_665 ?
O2 Ca2 O2 72.2(3) 2_554 8_665 ?
O7 Ca2 O3 69.2(2) 6_556 1_545 ?
O2 Ca2 O3 79.1(2) 2_554 1_545 ?
O2 Ca2 O3 118.8(2) 8_665 1_545 ?
O7 Ca2 O3 69.2(2) 6_556 7_575 ?
O2 Ca2 O3 118.8(2) 2_554 7_575 ?
O2 Ca2 O3 79.1(2) 8_665 7_575 ?
O3 Ca2 O3 69.6(3) 1_545 7_575 ?
O7 Ca2 O2 86.4(2) 6_556 6_656 ?
O2 Ca2 O2 85.71(18) 2_554 6_656 ?
O2 Ca2 O2 119.21(14) 8_665 6_656 ?
O3 Ca2 O2 110.76(17) 1_545 6_656 ?
O3 Ca2 O2 154.1(2) 7_575 6_656 ?
O7 Ca2 O2 86.4(2) 6_556 4 ?
O2 Ca2 O2 119.21(14) 2_554 4 ?
O2 Ca2 O2 85.71(18) 8_665 4 ?
O3 Ca2 O2 154.1(2) 1_545 4 ?
O3 Ca2 O2 110.76(17) 7_575 4 ?
O2 Ca2 O2 57.1(2) 6_656 4 ?
O7 Ca2 O8 70.24(17) 6_556 6_556 ?
O2 Ca2 O8 147.1(2) 2_554 6_556 ?
O2 Ca2 O8 75.18(19) 8_665 6_556 ?
O3 Ca2 O8 121.1(2) 1_545 6_556 ?
O3 Ca2 O8 57.01(18) 7_575 6_556 ?
O2 Ca2 O8 107.3(2) 6_656 6_556 ?
O2 Ca2 O8 53.78(18) 4 6_556 ?
O7 Ca2 O8 70.24(17) 6_556 6_546 ?
O2 Ca2 O8 75.18(19) 2_554 6_546 ?
O2 Ca2 O8 147.1(2) 8_665 6_546 ?
O3 Ca2 O8 57.01(18) 1_545 6_546 ?
O3 Ca2 O8 121.1(2) 7_575 6_546 ?
O2 Ca2 O8 53.78(18) 6_656 6_546 ?
O2 Ca2 O8 107.3(2) 4 6_546 ?
O8 Ca2 O8 136.9(3) 6_556 6_546 ?
O7 Ca2 O10 112.2(3) 6_556 . ?
O2 Ca2 O10 62.36(18) 2_554 . ?
O2 Ca2 O10 62.36(18) 8_665 . ?
O3 Ca2 O10 56.50(17) 1_545 . ?
O3 Ca2 O10 56.50(17) 7_575 . ?
O2 Ca2 O10 146.61(15) 6_656 . ?
O2 Ca2 O10 146.61(15) 4 . ?
O8 Ca2 O10 105.08(15) 6_556 . ?
O8 Ca2 O10 105.08(15) 6_546 . ?
O7 Ca2 M3 176.7(2) 6_556 2_564 ?
O2 Ca2 M3 37.15(13) 2_554 2_564 ?
O2 Ca2 M3 37.15(13) 8_665 2_564 ?
O3 Ca2 M3 108.12(16) 1_545 2_564 ?
O3 Ca2 M3 108.12(16) 7_575 2_564 ?
O2 Ca2 M3 96.51(15) 6_656 2_564 ?
O2 Ca2 M3 96.51(15) 4 2_564 ?
O8 Ca2 M3 110.23(17) 6_556 2_564 ?
O8 Ca2 M3 110.23(17) 6_546 2_564 ?
O10 Ca2 M3 64.47(19) . 2_564 ?
O7 Ca2 T1 63.93(11) 6_556 . ?
O2 Ca2 T1 140.95(15) 2_554 . ?
O2 Ca2 T1 78.19(14) 8_665 . ?
O3 Ca2 T1 94.03(16) 1_545 . ?
O3 Ca2 T1 28.34(12) 7_575 . ?
O2 Ca2 T1 131.69(15) 6_656 . ?
O2 Ca2 T1 82.48(13) 4 . ?
O8 Ca2 T1 28.92(15) 6_556 . ?
O8 Ca2 T1 132.40(19) 6_546 . ?
O10 Ca2 T1 81.65(11) . . ?
M3 Ca2 T1 114.78(8) 2_564 . ?
T2 O1 M12 119.6(3) 1_565 . ?
T2 O1 M3 130.8(3) 1_565 . ?
M12 O1 M3 92.2(3) . . ?
T2 O1 Ca1 105.6(3) 1_565 2_564 ?
M12 O1 Ca1 97.7(2) . 2_564 ?
M3 O1 Ca1 106.0(2) . 2_564 ?
T3 O2 M3 126.1(4) . 1_545 ?
T3 O2 Ca2 132.6(3) . 2 ?
M3 O2 Ca2 93.6(2) 1_545 2 ?
T3 O2 Ca2 97.4(2) . 6_556 ?
M3 O2 Ca2 106.3(2) 1_545 6_556 ?
Ca2 O2 Ca2 94.29(18) 2 6_556 ?
T1 O3 M12 124.9(3) . . ?
T1 O3 Ca1 105.7(3) . 1_565 ?
M12 O3 Ca1 105.6(2) . 1_565 ?
T1 O3 Ca2 105.6(2) . 1_565 ?
M12 O3 Ca2 116.4(3) . 1_565 ?
Ca1 O3 Ca2 93.4(2) 1_565 1_565 ?
M3 O4 M12 104.2(3) . 7_575 ?
M3 O4 M12 104.2(3) . . ?
M12 O4 M12 95.4(4) 7_575 . ?
T3 O5 M12 128.1(2) . 1_545 ?
T3 O5 M12 128.1(2) . 7_575 ?
M12 O5 M12 94.4(4) 1_545 7_575 ?
T3 O5 Ca1 102.2(4) . . ?
M12 O5 Ca1 98.4(2) 1_545 . ?
M12 O5 Ca1 98.4(2) 7_575 . ?
T3 O6 M12 127.9(3) 2_564 . ?
T3 O6 M12 127.9(3) 2_564 7_575 ?
M12 O6 M12 91.6(4) . 7_575 ?
T3 O6 Ca1 104.3(4) 2_564 2_564 ?
M12 O6 Ca1 99.7(3) . 2_564 ?
M12 O6 Ca1 99.7(3) 7_575 2_564 ?
T2 O7 Ca1 130.8(5) 1_655 6_656 ?
T2 O7 Ca2 126.5(5) 1_655 6_656 ?
Ca1 O7 Ca2 102.7(3) 6_656 6_656 ?
T1 O8 M3 148.4(6) 6_656 1_655 ?
T1 O8 Ca2 87.60(18) 6_656 6_656 ?
M3 O8 Ca2 103.09(17) 1_655 6_656 ?
T1 O8 Ca2 87.60(18) 6_656 6_666 ?
M3 O8 Ca2 103.09(17) 1_655 6_666 ?
Ca2 O8 Ca2 136.9(3) 6_656 6_666 ?
T2 O9 T1 173.7(6) 2_565 . ?
T2 O9 O1 38.4(2) 2_565 8_656 ?
T1 O9 O1 138.3(3) . 8_656 ?
T2 O9 O3 139.8(3) 2_565 7_575 ?
T1 O9 O3 36.64(19) . 7_575 ?
O1 O9 O3 101.7(2) 8_656 7_575 ?
T2 O9 O7 33.7(3) 2_565 2_665 ?
T1 O9 O7 152.6(6) . 2_665 ?
O1 O9 O7 60.9(3) 8_656 2_665 ?
O3 O9 O7 148.45(17) 7_575 2_665 ?
T2 O9 O8 154.0(5) 2_565 6_556 ?
T1 O9 O8 32.3(3) . 6_556 ?
O1 O9 O8 146.65(17) 8_656 6_556 ?
O3 O9 O8 59.0(3) 7_575 6_556 ?
O7 O9 O8 120.3(4) 2_665 6_556 ?
T2 O9 Ca1 91.3(2) 2_565 . ?
T1 O9 Ca1 86.8(2) . . ?
O1 O9 Ca1 53.67(15) 8_656 . ?
O3 O9 Ca1 51.23(16) 7_575 . ?
O7 O9 Ca1 100.9(2) 2_665 . ?
O8 O9 Ca1 96.6(2) 6_556 . ?
T2 O9 Ca1 91.3(2) 2_565 1_565 ?
T1 O9 Ca1 86.8(2) . 1_565 ?
O1 O9 Ca1 116.3(3) 8_656 1_565 ?
O3 O9 Ca1 110.5(3) 7_575 1_565 ?
O7 O9 Ca1 100.9(2) 2_665 1_565 ?
O8 O9 Ca1 96.6(2) 6_556 1_565 ?
Ca1 O9 Ca1 143.9(3) . 1_565 ?
M12 O10 M12 97.0(5) 7_575 1_545 ?
M12 O10 Ca2 91.3(3) 7_575 . ?
M12 O10 Ca2 91.3(3) 1_545 . ?

_diffrn_measured_fraction_theta_max 0.722
_diffrn_reflns_theta_full        29.99
_diffrn_measured_fraction_theta_full 0.722
_refine_diff_density_max         0.864
_refine_diff_density_min         -1.250
_refine_diff_density_rms         0.228

