# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_uuu
_database_code_depnum_ccdc_archive 'CCDC 2386130'
loop_
_audit_author_name
_audit_author_address
'Huan Pei'
;Research Center for Crystal Materials, CAS Key Laboratory of Functional Materials and Devices for Sp
China
;
_audit_update_record             
;
2024-09-24 deposited with the CCDC.	2025-04-23 downloaded from the CCDC.
;
_audit_creation_date             2024-09-24
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'B6 Na2 O14 Pb S'
_chemical_formula_sum            'B6 Na2 O14 Pb S'
_chemical_formula_weight         574.09
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_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                   12.9566(8)
_cell_length_b                   9.9289(6)
_cell_length_c                   7.8800(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1013.72(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1540
_cell_measurement_temperature    300
_cell_measurement_theta_max      54.965
_cell_measurement_theta_min      6.282
_shelx_estimated_absorpt_T_max   0.433
_shelx_estimated_absorpt_T_min   0.108
_exptl_absorpt_coefficient_mu    17.030
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.762
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.236
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.059
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8071
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_min         3.026
_diffrn_ambient_temperature      300
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1060
_reflns_number_total             1240
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         1.222
_refine_diff_density_min         -1.101
_refine_diff_density_rms         0.232
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1240
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0275
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0148P)²+1.8596P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0558
_refine_ls_wR_factor_ref         0.0599
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 1.000000 0.500000 0.500000 0.0291(9) Uani 1 2 d S . P . .
Na2 Na 0.500000 0.500000 0.500000 0.0342(11) Uani 1 2 d S . P . .
Pb1 Pb 0.80033(2) 0.750000 0.69074(4) 0.01341(11) Uani 1 2 d S T P . .
B1 B 0.7366(5) 0.4808(6) 0.5185(8) 0.0068(12) Uani 1 1 d . . . . .
B2 B 0.6702(5) 0.6194(6) 0.2640(8) 0.0069(12) Uani 1 1 d . . . . .
B3 B 0.5063(7) 0.750000 0.2821(12) 0.0078(17) Uani 1 2 d S T P . .
B4 B 0.3191(7) 0.750000 0.3958(13) 0.0103(19) Uani 1 2 d S T P . .
S1 S 1.05681(15) 0.750000 0.7128(3) 0.0123(4) Uani 1 2 d S T P . .
O1 O 1.1211(4) 0.8707(5) 0.7068(7) 0.0298(12) Uani 1 1 d . . . . .
O2 O 0.9957(5) 0.750000 0.8681(9) 0.0290(16) Uani 1 2 d S T P . .
O3 O 0.9865(5) 0.750000 0.5660(9) 0.0218(14) Uani 1 2 d S T P . .
O4 O 0.8097(3) 0.4889(3) 0.6421(5) 0.0094(8) Uani 1 1 d . . . . .
O5 O 0.7220(3) 0.5953(3) 0.4257(5) 0.0095(8) Uani 1 1 d . . . . .
O6 O 0.6784(3) 0.3688(3) 0.4940(5) 0.0098(8) Uani 1 1 d . . . . .
O7 O 0.5596(3) 0.6300(4) 0.2801(5) 0.0104(8) Uani 1 1 d . . . . .
O8 O 0.4017(4) 0.750000 0.2761(8) 0.0123(12) Uani 1 2 d S T P . .
O9 O 0.2149(4) 0.750000 0.3064(7) 0.0062(10) Uani 1 2 d S T P . .


_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
Na1 Na2 3.9400(3) 2_664 ?
Na1 Pb1 3.8876(3) 5_766 ?
Na1 S1 3.0845(13) . ?
Na1 S1 3.0845(13) 5_766 ?
Na1 O1 2.601(5) 7_575 ?
Na1 O1 2.601(5) 3_746 ?
Na1 O3 2.5422(15) 5_766 ?
Na1 O3 2.5422(15) . ?
Na1 O4 2.710(4) 5_766 ?
Na1 O4 2.710(4) . ?
Na1 O7 2.672(4) 6_656 ?
Na1 O7 2.672(4) 2_665 ?
Na2 B1 3.075(6) 5_666 ?
Na2 B1 3.075(6) . ?
Na2 B2 3.119(6) 5_666 ?
Na2 B2 3.119(6) . ?
Na2 B3 3.020(5) 5_666 ?
Na2 B3 3.020(5) . ?
Na2 O2 2.692(3) 2_664 ?
Na2 O2 2.692(3) 6_557 ?
Na2 O6 2.654(4) . ?
Na2 O6 2.654(4) 5_666 ?
Na2 O7 2.295(4) . ?
Na2 O7 2.295(4) 5_666 ?
Pb1 O1 2.736(5) 4_466 ?
Pb1 O1 2.736(5) 6_557 ?
Pb1 O3 2.604(6) . ?
Pb1 O4 2.624(3) 7_575 ?
Pb1 O4 2.624(3) . ?
Pb1 O6 2.679(4) 8_766 ?
Pb1 O6 2.679(4) 2_665 ?
B1 O4 1.360(7) . ?
B1 O5 1.365(7) . ?
B1 O6 1.358(7) . ?
B2 O4 1.465(7) 2_664 ?
B2 O5 1.459(7) . ?
B2 O7 1.442(7) . ?
B2 O9 1.525(6) 6_656 ?
B3 O7 1.377(6) . ?
B3 O7 1.377(6) 7_575 ?
B3 O8 1.356(10) . ?
B4 O6 1.465(7) 3_656 ?
B4 O6 1.465(7) 5_666 ?
B4 O8 1.426(10) . ?
B4 O9 1.523(10) . ?
S1 O1 1.460(4) 7_575 ?
S1 O1 1.460(4) . ?
S1 O2 1.458(7) . ?
S1 O3 1.472(7) . ?

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
Pb1 Na1 Na2 67.255(5) 5_766 2_664 ?
S1 Na1 Na2 57.07(3) 5_766 2_664 ?
S1 Na1 Na2 122.93(3) . 2_664 ?
S1 Na1 Pb1 124.42(4) . 5_766 ?
S1 Na1 Pb1 55.58(4) 5_766 5_766 ?
S1 Na1 S1 180.0 5_766 . ?
O1 Na1 Na2 51.19(13) 3_746 2_664 ?
O1 Na1 Na2 128.81(13) 7_575 2_664 ?
O1 Na1 Pb1 98.98(10) 7_575 5_766 ?
O1 Na1 Pb1 81.02(10) 3_746 5_766 ?
O1 Na1 S1 151.84(10) 7_575 5_766 ?
O1 Na1 S1 151.85(10) 3_746 . ?
O1 Na1 S1 28.15(10) 7_575 . ?
O1 Na1 S1 28.16(10) 3_746 5_766 ?
O1 Na1 O1 180.0 7_575 3_746 ?
O1 Na1 O4 108.06(15) 7_575 . ?
O1 Na1 O4 71.94(15) 7_575 5_766 ?
O1 Na1 O4 108.06(15) 3_746 5_766 ?
O1 Na1 O4 71.94(15) 3_746 . ?
O1 Na1 O7 83.98(15) 3_746 6_656 ?
O1 Na1 O7 96.02(15) 7_575 6_656 ?
O1 Na1 O7 96.02(15) 3_746 2_665 ?
O1 Na1 O7 83.98(15) 7_575 2_665 ?
O3 Na1 Na2 101.81(15) . 2_664 ?
O3 Na1 Na2 78.19(15) 5_766 2_664 ?
O3 Na1 Pb1 138.45(14) . 5_766 ?
O3 Na1 Pb1 41.55(14) 5_766 5_766 ?
O3 Na1 S1 151.71(14) . 5_766 ?
O3 Na1 S1 151.71(14) 5_766 . ?
O3 Na1 S1 28.29(14) 5_766 5_766 ?
O3 Na1 S1 28.29(14) . . ?
O3 Na1 O1 55.35(17) . 7_575 ?
O3 Na1 O1 124.65(17) 5_766 7_575 ?
O3 Na1 O1 55.35(17) 5_766 3_746 ?
O3 Na1 O1 124.65(17) . 3_746 ?
O3 Na1 O3 180.0(3) 5_766 . ?
O3 Na1 O4 83.84(16) . . ?
O3 Na1 O4 96.17(16) . 5_766 ?
O3 Na1 O4 83.84(16) 5_766 5_766 ?
O3 Na1 O4 96.16(16) 5_766 . ?
O3 Na1 O7 106.42(17) . 2_665 ?
O3 Na1 O7 73.58(17) . 6_656 ?
O3 Na1 O7 73.58(17) 5_766 2_665 ?
O3 Na1 O7 106.42(17) 5_766 6_656 ?
O4 Na1 Na2 65.60(8) 5_766 2_664 ?
O4 Na1 Na2 114.40(8) . 2_664 ?
O4 Na1 Pb1 137.65(7) . 5_766 ?
O4 Na1 Pb1 42.35(7) 5_766 5_766 ?
O4 Na1 S1 88.54(9) 5_766 . ?
O4 Na1 S1 88.54(9) . 5_766 ?
O4 Na1 S1 91.46(9) . . ?
O4 Na1 S1 91.46(9) 5_766 5_766 ?
O4 Na1 O4 180.0 5_766 . ?
O7 Na1 Na2 145.72(8) 2_665 2_664 ?
O7 Na1 Na2 34.28(8) 6_656 2_664 ?
O7 Na1 Pb1 78.26(8) 6_656 5_766 ?
O7 Na1 Pb1 101.74(8) 2_665 5_766 ?
O7 Na1 S1 89.50(9) 2_665 5_766 ?
O7 Na1 S1 90.50(9) 6_656 5_766 ?
O7 Na1 S1 89.50(9) 6_656 . ?
O7 Na1 S1 90.50(9) 2_665 . ?
O7 Na1 O4 128.63(11) 6_656 . ?
O7 Na1 O4 128.63(11) 2_665 5_766 ?
O7 Na1 O4 51.37(11) 6_656 5_766 ?
O7 Na1 O4 51.37(11) 2_665 . ?
O7 Na1 O7 180.0 2_665 6_656 ?
B1 Na2 B1 180.0 . 5_666 ?
B1 Na2 B2 49.22(16) . . ?
B1 Na2 B2 130.78(16) 5_666 . ?
B1 Na2 B2 130.78(16) . 5_666 ?
B1 Na2 B2 49.22(16) 5_666 5_666 ?
B2 Na2 B2 180.00(19) 5_666 . ?
B3 Na2 B1 87.1(2) . 5_666 ?
B3 Na2 B1 87.1(2) 5_666 . ?
B3 Na2 B1 92.9(2) 5_666 5_666 ?
B3 Na2 B1 92.9(2) . . ?
B3 Na2 B2 132.1(2) 5_666 . ?
B3 Na2 B2 47.9(2) . . ?
B3 Na2 B2 47.9(2) 5_666 5_666 ?
B3 Na2 B2 132.1(2) . 5_666 ?
B3 Na2 B3 180.0 5_666 . ?
O2 Na2 B1 86.59(18) 2_664 . ?
O2 Na2 B1 93.41(18) 6_557 . ?
O2 Na2 B1 93.41(18) 2_664 5_666 ?
O2 Na2 B1 86.59(18) 6_557 5_666 ?
O2 Na2 B2 96.06(19) 6_557 5_666 ?
O2 Na2 B2 83.94(19) 6_557 . ?
O2 Na2 B2 83.94(19) 2_664 5_666 ?
O2 Na2 B2 96.06(19) 2_664 . ?
O2 Na2 B3 57.5(2) 2_664 5_666 ?
O2 Na2 B3 57.5(2) 6_557 . ?
O2 Na2 B3 122.5(2) 6_557 5_666 ?
O2 Na2 B3 122.5(2) 2_664 . ?
O2 Na2 O2 180.0 6_557 2_664 ?
O6 Na2 B1 153.89(13) 5_666 . ?
O6 Na2 B1 26.11(13) . . ?
O6 Na2 B1 26.11(13) 5_666 5_666 ?
O6 Na2 B1 153.89(13) . 5_666 ?
O6 Na2 B2 116.11(14) 5_666 . ?
O6 Na2 B2 63.89(14) . . ?
O6 Na2 B2 116.11(14) . 5_666 ?
O6 Na2 B2 63.89(14) 5_666 5_666 ?
O6 Na2 B3 111.70(18) 5_666 5_666 ?
O6 Na2 B3 68.30(18) . 5_666 ?
O6 Na2 B3 111.70(18) . . ?
O6 Na2 B3 68.30(18) 5_666 . ?
O6 Na2 O2 61.46(16) 5_666 6_557 ?
O6 Na2 O2 118.54(16) 5_666 2_664 ?
O6 Na2 O2 61.46(16) . 2_664 ?
O6 Na2 O2 118.54(16) . 6_557 ?
O6 Na2 O6 180.0 . 5_666 ?
O7 Na2 B1 74.64(15) . . ?
O7 Na2 B1 105.36(15) . 5_666 ?
O7 Na2 B1 105.36(15) 5_666 . ?
O7 Na2 B1 74.64(15) 5_666 5_666 ?
O7 Na2 B2 154.44(14) 5_666 . ?
O7 Na2 B2 25.56(14) 5_666 5_666 ?
O7 Na2 B2 25.56(14) . . ?
O7 Na2 B2 154.44(14) . 5_666 ?
O7 Na2 B3 154.30(18) 5_666 . ?
O7 Na2 B3 25.70(18) 5_666 5_666 ?
O7 Na2 B3 25.70(18) . . ?
O7 Na2 B3 154.30(18) . 5_666 ?
O7 Na2 O2 77.27(17) . 6_557 ?
O7 Na2 O2 77.27(17) 5_666 2_664 ?
O7 Na2 O2 102.73(17) 5_666 6_557 ?
O7 Na2 O2 102.73(17) . 2_664 ?
O7 Na2 O6 88.24(12) . . ?
O7 Na2 O6 91.76(12) 5_666 . ?
O7 Na2 O6 88.24(12) 5_666 5_666 ?
O7 Na2 O6 91.76(12) . 5_666 ?
O7 Na2 O7 180.0 5_666 . ?
O1 Pb1 Na1 113.53(9) 6_557 3_756 ?
O1 Pb1 Na1 163.52(10) 4_466 3_756 ?
O1 Pb1 O1 51.98(18) 4_466 6_557 ?
O3 Pb1 Na1 40.35(2) . 3_756 ?
O3 Pb1 O1 153.85(9) . 6_557 ?
O3 Pb1 O1 153.85(9) . 4_466 ?
O3 Pb1 O4 84.38(9) . . ?
O3 Pb1 O4 84.38(9) . 7_575 ?
O3 Pb1 O6 103.96(15) . 8_766 ?
O3 Pb1 O6 103.96(15) . 2_665 ?
O4 Pb1 Na1 122.94(9) . 3_756 ?
O4 Pb1 Na1 44.09(9) 7_575 3_756 ?
O4 Pb1 O1 69.47(13) . 4_466 ?
O4 Pb1 O1 69.47(13) 7_575 6_557 ?
O4 Pb1 O1 121.02(13) . 6_557 ?
O4 Pb1 O1 121.02(13) 7_575 4_466 ?
O4 Pb1 O4 162.37(18) 7_575 . ?
O4 Pb1 O6 71.98(11) . 2_665 ?
O4 Pb1 O6 71.98(11) 7_575 8_766 ?
O4 Pb1 O6 124.10(12) 7_575 2_665 ?
O4 Pb1 O6 124.10(12) . 8_766 ?
O6 Pb1 Na1 123.88(8) 2_665 3_756 ?
O6 Pb1 Na1 89.73(8) 8_766 3_756 ?
O6 Pb1 O1 90.98(14) 8_766 4_466 ?
O6 Pb1 O1 68.37(14) 2_665 4_466 ?
O6 Pb1 O1 68.37(14) 8_766 6_557 ?
O6 Pb1 O1 90.98(14) 2_665 6_557 ?
O6 Pb1 O6 52.23(15) 8_766 2_665 ?
O4 B1 Na2 136.4(4) . . ?
O4 B1 O5 115.5(5) . . ?
O5 B1 Na2 77.6(3) . . ?
O6 B1 Na2 59.3(3) . . ?
O6 B1 O4 122.5(5) . . ?
O6 B1 O5 121.9(5) . . ?
O4 B2 Na2 103.8(3) 2_664 . ?
O4 B2 O9 108.5(5) 2_664 6_656 ?
O5 B2 Na2 75.1(3) . . ?
O5 B2 O4 111.7(4) . 2_664 ?
O5 B2 O9 106.4(5) . 6_656 ?
O7 B2 Na2 43.4(2) . . ?
O7 B2 O4 106.7(5) . 2_664 ?
O7 B2 O5 113.1(5) . . ?
O7 B2 O9 110.3(4) . 6_656 ?
O9 B2 Na2 144.0(4) 6_656 . ?
Na2 B3 Na2 110.6(3) 3_656 . ?
O7 B3 Na2 46.3(3) . . ?
O7 B3 Na2 137.0(5) 7_575 . ?
O7 B3 Na2 137.0(5) . 3_656 ?
O7 B3 Na2 46.3(3) 7_575 3_656 ?
O7 B3 O7 119.8(7) 7_575 . ?
O8 B3 Na2 89.6(3) . . ?
O8 B3 Na2 89.6(3) . 3_656 ?
O8 B3 O7 120.1(4) . 7_575 ?
O8 B3 O7 120.1(4) . . ?
O6 B4 O6 107.2(7) 3_656 5_666 ?
O6 B4 O9 107.1(4) 3_656 . ?
O6 B4 O9 107.1(4) 5_666 . ?
O8 B4 O6 112.1(4) . 5_666 ?
O8 B4 O6 112.1(4) . 3_656 ?
O8 B4 O9 111.1(8) . . ?
Na1 S1 Na1 107.17(7) . 3_756 ?
O1 S1 Na1 57.2(2) 7_575 . ?
O1 S1 Na1 141.2(3) . . ?
O1 S1 Na1 57.2(2) . 3_756 ?
O1 S1 Na1 141.2(3) 7_575 3_756 ?
O1 S1 O1 110.4(4) . 7_575 ?
O1 S1 O3 109.1(3) 7_575 . ?
O1 S1 O3 109.1(3) . . ?
O2 S1 Na1 109.08(16) . 3_756 ?
O2 S1 Na1 109.08(16) . . ?
O2 S1 O1 109.7(3) . . ?
O2 S1 O1 109.7(3) . 7_575 ?
O2 S1 O3 108.9(4) . . ?
O3 S1 Na1 54.93(6) . . ?
O3 S1 Na1 54.93(6) . 3_756 ?
Na1 O1 Pb1 156.0(2) 3_756 6_657 ?
S1 O1 Na1 94.7(2) . 3_756 ?
S1 O1 Pb1 96.6(2) . 6_657 ?
Na2 O2 Na2 134.5(3) 4_566 2_665 ?
S1 O2 Na2 108.25(15) . 2_665 ?
S1 O2 Na2 108.25(15) . 4_566 ?
Na1 O3 Na1 155.1(3) . 3_756 ?
Na1 O3 Pb1 98.11(14) 3_756 . ?
Na1 O3 Pb1 98.11(14) . . ?
S1 O3 Na1 96.78(15) . 3_756 ?
S1 O3 Na1 96.78(15) . . ?
S1 O3 Pb1 106.1(3) . . ?
Pb1 O4 Na1 93.56(11) . . ?
B1 O4 Na1 109.9(3) . . ?
B1 O4 Pb1 97.5(3) . . ?
B1 O4 B2 123.4(4) . 2_665 ?
B2 O4 Na1 98.0(3) 2_665 . ?
B2 O4 Pb1 129.6(3) 2_665 . ?
B1 O5 B2 131.9(4) . . ?
Na2 O6 Pb1 108.77(14) . 2_664 ?
B1 O6 Na2 94.5(3) . . ?
B1 O6 Pb1 115.5(3) . 2_664 ?
B1 O6 B4 124.2(5) . 5_666 ?
B4 O6 Na2 113.8(4) 5_666 . ?
B4 O6 Pb1 99.9(4) 5_666 2_664 ?
Na2 O7 Na1 104.75(14) . 2_664 ?
B2 O7 Na1 100.3(3) . 2_664 ?
B2 O7 Na2 111.1(3) . . ?
B3 O7 Na1 106.4(4) . 2_664 ?
B3 O7 Na2 108.0(4) . . ?
B3 O7 B2 124.2(5) . . ?
B3 O8 B4 136.6(8) . . ?
B2 O9 B2 116.5(6) 6_556 4_465 ?
B4 O9 B2 120.3(3) . 4_465 ?
B4 O9 B2 120.3(3) . 6_556 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Na1 S1 O1 Na1 76.0(3) . . . 3_756 ?
Na1 S1 O1 Pb1 -82.7(3) . . . 6_657 ?
Na1 S1 O1 Pb1 -158.7(3) 3_756 . . 6_657 ?
Na1 S1 O2 Na2 -162.21(17) . . . 4_566 ?
Na1 S1 O2 Na2 45.5(3) . . . 2_665 ?
Na1 S1 O2 Na2 -45.5(3) 3_756 . . 4_566 ?
Na1 S1 O2 Na2 162.21(17) 3_756 . . 2_665 ?
Na1 S1 O3 Na1 159.0(4) 3_756 . . . ?
Na1 S1 O3 Na1 -159.0(4) . . . 3_756 ?
Na1 S1 O3 Pb1 -100.49(18) 3_756 . . . ?
Na1 S1 O3 Pb1 100.49(18) . . . . ?
Na2 B1 O4 Na1 -170.0(3) . . . . ?
Na2 B1 O4 Pb1 -73.4(5) . . . . ?
Na2 B1 O4 B2 75.5(7) . . . 2_665 ?
Na2 B1 O5 B2 -59.7(6) . . . . ?
Na2 B1 O6 Pb1 113.3(3) . . . 2_664 ?
Na2 B1 O6 B4 -122.9(6) . . . 5_666 ?
Na2 B2 O5 B1 59.4(6) . . . . ?
Na2 B2 O7 Na1 -110.3(2) . . . 2_664 ?
Na2 B2 O7 B3 131.6(7) . . . . ?
Na2 B3 O7 Na1 -176.2(5) 3_656 . . 2_664 ?
Na2 B3 O7 Na1 112.0(3) . . . 2_664 ?
Na2 B3 O7 Na2 71.8(7) 3_656 . . . ?
Na2 B3 O7 B2 -132.8(6) . . . . ?
Na2 B3 O7 B2 -61.0(9) 3_656 . . . ?
Na2 B3 O8 B4 -55.29(14) 3_656 . . . ?
Na2 B3 O8 B4 55.29(14) . . . . ?
O1 S1 O1 Na1 138.6(2) 7_575 . . 3_756 ?
O1 S1 O1 Pb1 -20.2(5) 7_575 . . 6_657 ?
O1 S1 O2 Na2 -136.8(3) . . . 2_665 ?
O1 S1 O2 Na2 -15.5(4) 7_575 . . 2_665 ?
O1 S1 O2 Na2 15.5(4) . . . 4_566 ?
O1 S1 O2 Na2 136.8(3) 7_575 . . 4_566 ?
O1 S1 O3 Na1 -19.2(4) . . . 3_756 ?
O1 S1 O3 Na1 19.2(4) 7_575 . . . ?
O1 S1 O3 Na1 139.8(3) . . . . ?
O1 S1 O3 Na1 -139.8(3) 7_575 . . 3_756 ?
O1 S1 O3 Pb1 -119.7(3) . . . . ?
O1 S1 O3 Pb1 119.7(3) 7_575 . . . ?
O2 S1 O1 Na1 -100.5(3) . . . 3_756 ?
O2 S1 O1 Pb1 100.8(3) . . . 6_657 ?
O2 S1 O3 Na1 100.49(18) . . . 3_756 ?
O2 S1 O3 Na1 -100.49(18) . . . . ?
O2 S1 O3 Pb1 0.000(1) . . . . ?
O3 S1 O1 Na1 18.7(3) . . . 3_756 ?
O3 S1 O1 Pb1 -140.1(3) . . . 6_657 ?
O3 S1 O2 Na2 -103.8(2) . . . 4_566 ?
O3 S1 O2 Na2 103.8(2) . . . 2_665 ?
O4 B1 O5 B2 164.5(5) . . . . ?
O4 B1 O6 Na2 128.4(5) . . . . ?
O4 B1 O6 Pb1 -118.3(5) . . . 2_664 ?
O4 B1 O6 B4 5.4(9) . . . 5_666 ?
O4 B2 O5 B1 -39.8(8) 2_664 . . . ?
O4 B2 O7 Na1 -17.8(4) 2_664 . . 2_664 ?
O4 B2 O7 Na2 92.5(4) 2_664 . . . ?
O4 B2 O7 B3 -135.9(6) 2_664 . . . ?
O5 B1 O4 Na1 -71.0(5) . . . . ?
O5 B1 O4 Pb1 25.6(5) . . . . ?
O5 B1 O4 B2 174.5(5) . . . 2_665 ?
O5 B1 O6 Na2 -48.4(6) . . . . ?
O5 B1 O6 Pb1 64.9(6) . . . 2_664 ?
O5 B1 O6 B4 -171.4(6) . . . 5_666 ?
O5 B2 O7 Na1 -141.1(4) . . . 2_664 ?
O5 B2 O7 Na2 -30.8(5) . . . . ?
O5 B2 O7 B3 100.8(7) . . . . ?
O6 B1 O4 Na1 112.0(5) . . . . ?
O6 B1 O4 Pb1 -151.4(5) . . . . ?
O6 B1 O4 B2 -2.5(8) . . . 2_665 ?
O6 B1 O5 B2 -18.5(9) . . . . ?
O6 B4 O8 B3 -60.3(6) 5_666 . . . ?
O6 B4 O8 B3 60.3(6) 3_656 . . . ?
O6 B4 O9 B2 -157.1(5) 3_656 . . 6_556 ?
O6 B4 O9 B2 -42.5(8) 5_666 . . 6_556 ?
O6 B4 O9 B2 42.5(8) 3_656 . . 4_465 ?
O6 B4 O9 B2 157.1(5) 5_666 . . 4_465 ?
O7 B2 O5 B1 80.7(7) . . . . ?
O7 B3 O7 Na1 -119.8(7) 7_575 . . 2_664 ?
O7 B3 O7 Na2 128.2(6) 7_575 . . . ?
O7 B3 O7 B2 -4.6(11) 7_575 . . . ?
O7 B3 O8 B4 91.9(7) . . . . ?
O7 B3 O8 B4 -91.9(7) 7_575 . . . ?
O8 B3 O7 Na1 56.5(8) . . . 2_664 ?
O8 B3 O7 Na2 -55.5(9) . . . . ?
O8 B3 O7 B2 171.7(7) . . . . ?
O8 B4 O9 B2 -80.2(5) . . . 4_465 ?
O8 B4 O9 B2 80.2(5) . . . 6_556 ?
O9 B2 O5 B1 -158.1(5) 6_656 . . . ?
O9 B2 O7 Na1 99.9(4) 6_656 . . 2_664 ?
O9 B2 O7 Na2 -149.8(4) 6_656 . . . ?
O9 B2 O7 B3 -18.2(8) 6_656 . . . ?
O9 B4 O8 B3 180.000(1) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2121
_database_code_depnum_ccdc_archive 'CCDC 2386131'
loop_
_audit_author_name
_audit_author_address
'Huan Pei'
;Research Center for Crystal Materials, CAS Key Laboratory of Functional Materials and Devices for Sp
China
;
_audit_update_record             
;
2024-09-24 deposited with the CCDC.	2025-04-23 downloaded from the CCDC.
;
_audit_creation_date             2024-09-24
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'B6 Ca2.58 O15 Pb0.42 S'
_chemical_formula_sum            'B6 Ca2.58 O15 Pb0.42 S'
_chemical_formula_weight         527.35
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.4716(2)
_cell_length_b                   17.2900(4)
_cell_length_c                   9.1455(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.4110(10)
_cell_angle_gamma                90
_cell_volume                     1023.30(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6840
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      27.480
_cell_measurement_theta_min      2.519
_shelx_estimated_absorpt_T_max   0.474
_shelx_estimated_absorpt_T_min   0.276
_exptl_absorpt_coefficient_mu    8.594
_exptl_absorpt_correction_T_max  0.4484
_exptl_absorpt_correction_T_min  0.2741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0755 before and 0.0591 after correction. The Ratio of minimum to maximum transmission is 0.6113. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.423
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.202
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.102
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15814
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.515
_diffrn_reflns_theta_min         2.356
_diffrn_ambient_temperature      300.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2224
_reflns_number_total             2321
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2321
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0204
_refine_ls_R_factor_gt           0.0192
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+0.9239P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0414
_refine_ls_wR_factor_ref         0.0419
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{Ca3, Pb1}
2. Uiso/Uaniso restraints and constraints
Uanis(Ca3) = Uanis(Pb1)
3. Others
 Sof(Pb1)=1-FVAR(1)
 Sof(Ca3)=FVAR(1)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.87488(7) 0.49221(2) 0.68360(5) 0.00847(11) Uani 1 1 d . . . . .
Ca2 Ca 0.16264(7) 0.23044(2) 0.74546(5) 0.01144(12) Uani 1 1 d . . . . .
Ca3 Ca -0.34659(3) 0.37723(2) 0.03360(2) 0.01132(7) Uani 0.5798(11) 1 d . . P .
.
Pb1 Pb -0.34659(3) 0.37723(2) 0.03360(2) 0.01132(7) Uani 0.4202(11) 1 d . . P .
.
B1 B 0.3751(4) 0.49718(13) 0.6461(3) 0.0082(5) Uani 1 1 d . . . . .
B2 B 0.5154(4) 0.36230(13) 0.6579(3) 0.0086(5) Uani 1 1 d . . . . .
B3 B 0.1840(4) 0.38225(13) 0.5426(3) 0.0090(5) Uani 1 1 d . . . . .
B4 B 0.5053(4) 0.36094(13) 0.3705(3) 0.0089(5) Uani 1 1 d . . . . .
B5 B -0.1750(4) 0.30520(13) 0.5116(3) 0.0081(4) Uani 1 1 d . . . . .
B6 B -0.2921(4) 0.24808(13) 0.2615(3) 0.0086(5) Uani 1 1 d . . . . .
S1 S 1.14862(9) 0.40443(3) 1.00085(7) 0.01379(14) Uani 1 1 d . . . . .
O1 O 1.3095(3) 0.46418(12) 1.0003(3) 0.0320(5) Uani 1 1 d . . . . .
O2 O 1.2467(3) 0.32746(10) 0.9944(2) 0.0206(4) Uani 1 1 d . . . . .
O3 O 1.0327(3) 0.40869(10) 1.14029(19) 0.0185(4) Uani 1 1 d . . . . .
O4 O 1.0005(3) 0.41480(10) 0.88114(19) 0.0192(4) Uani 1 1 d . . . . .
O5 O 0.6328(2) 0.33112(8) 0.77573(17) 0.0093(3) Uani 1 1 d . . . . .
O6 O 0.6075(2) 0.33915(9) 0.51190(17) 0.0093(3) Uani 1 1 d . . . . .
O7 O 0.2993(2) 0.34176(8) 0.65260(17) 0.0086(3) Uani 1 1 d . . . . .
O8 O 0.5379(2) 0.44851(8) 0.66867(18) 0.0111(3) Uani 1 1 d . . . . .
O9 O 0.3897(3) 0.57115(8) 0.69344(18) 0.0119(3) Uani 1 1 d . . . . .
O10 O 0.1989(2) 0.47108(8) 0.57865(18) 0.0097(3) Uani 1 1 d . . . . .
O11 O 0.5258(2) 0.30068(8) 0.26186(17) 0.0097(3) Uani 1 1 d . . . . .
O12 O 0.2825(3) 0.37529(8) 0.39625(18) 0.0104(3) Uani 1 1 d . . . . .
O13 O -0.0340(2) 0.36902(8) 0.54331(18) 0.0102(3) Uani 1 1 d . . . . .
O14 O -0.1408(2) 0.26950(9) 0.37339(17) 0.0103(3) Uani 1 1 d . . . . .
O15 O -0.1760(3) 0.25611(8) 0.12319(17) 0.0100(3) Uani 1 1 d . . . . .


_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 B1 3.259(3) 1_655 ?
Ca1 B1 3.251(3) . ?
Ca1 B2 3.241(2) . ?
Ca1 B3 3.052(2) 1_655 ?
Ca1 B3 3.020(2) 3_666 ?
Ca1 O3 2.4235(18) 3_767 ?
Ca1 O4 2.3864(18) . ?
Ca1 O8 2.3112(16) . ?
Ca1 O10 2.3408(17) 1_655 ?
Ca1 O10 2.5232(17) 3_666 ?
Ca1 O12 2.6093(15) 3_666 ?
Ca1 O13 2.5577(15) 1_655 ?
Ca2 B3 3.218(2) . ?
Ca2 B4 2.947(2) 4_566 ?
Ca2 B6 2.971(3) 4_566 ?
Ca2 S1 3.2322(7) 4_465 ?
Ca2 O2 2.877(2) 1_455 ?
Ca2 O2 2.5667(19) 4_465 ?
Ca2 O3 2.7217(18) 4_465 ?
Ca2 O7 2.2844(15) . ?
Ca2 O11 2.4146(16) 4_566 ?
Ca2 O12 2.4145(16) 4_566 ?
Ca2 O14 2.2929(17) 4_566 ?
Ca2 O15 2.4641(17) 4_566 ?
Ca3 B4 3.246(3) 1_455 ?
Ca3 B6 3.073(2) . ?
Ca3 S1 3.2551(6) 1_454 ?
Ca3 O1 2.702(2) 1_354 ?
Ca3 O1 2.770(2) 3_666 ?
Ca3 O2 2.7899(19) 1_354 ?
Ca3 O3 2.6903(19) 1_454 ?
Ca3 O4 2.7306(19) 1_454 ?
Ca3 O5 2.4921(16) 1_454 ?
Ca3 O9 2.6675(16) 3_566 ?
Ca3 O11 2.6108(16) 1_455 ?
Ca3 O15 2.5025(15) . ?
B1 O8 1.363(3) . ?
B1 O9 1.353(3) . ?
B1 O10 1.369(3) . ?
B2 O5 1.420(3) . ?
B2 O6 1.520(3) . ?
B2 O7 1.444(3) . ?
B2 O8 1.501(3) . ?
B3 O7 1.431(3) . ?
B3 O10 1.574(3) . ?
B3 O12 1.491(3) . ?
B3 O13 1.429(3) . ?
B4 O6 1.497(3) . ?
B4 O9 1.479(3) 3_666 ?
B4 O11 1.446(3) . ?
B4 O12 1.483(3) . ?
B5 O6 1.525(3) 1_455 ?
B5 O13 1.460(3) . ?
B5 O14 1.426(3) . ?
B5 O15 1.471(3) 4_566 ?
B6 O5 1.459(3) 4_465 ?
B6 O11 1.489(3) 1_455 ?
B6 O14 1.459(3) . ?
B6 O15 1.483(3) . ?
S1 O1 1.4665(19) . ?
S1 O2 1.4757(18) . ?
S1 O3 1.4861(19) . ?
S1 O4 1.4611(18) . ?

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
B1 Ca1 B1 167.53(9) . 1_655 ?
B2 Ca1 B1 45.38(6) . . ?
B2 Ca1 B1 136.36(6) . 1_655 ?
B3 Ca1 B1 77.78(7) 3_666 . ?
B3 Ca1 B1 46.96(6) 1_655 1_655 ?
B3 Ca1 B1 91.69(7) 3_666 1_655 ?
B3 Ca1 B1 128.78(7) 1_655 . ?
B3 Ca1 B2 90.57(6) 1_655 . ?
B3 Ca1 B2 111.19(7) 3_666 . ?
B3 Ca1 B3 103.77(6) 3_666 1_655 ?
O3 Ca1 B1 79.09(6) 3_767 1_655 ?
O3 Ca1 B1 106.98(6) 3_767 . ?
O3 Ca1 B2 135.38(6) 3_767 . ?
O3 Ca1 B3 88.65(6) 3_767 3_666 ?
O3 Ca1 B3 124.18(7) 3_767 1_655 ?
O3 Ca1 O10 119.86(5) 3_767 3_666 ?
O3 Ca1 O12 70.08(6) 3_767 3_666 ?
O3 Ca1 O13 149.93(6) 3_767 1_655 ?
O4 Ca1 B1 76.19(6) . 1_655 ?
O4 Ca1 B1 115.33(6) . . ?
O4 Ca1 B2 84.64(6) . . ?
O4 Ca1 B3 164.17(7) . 3_666 ?
O4 Ca1 B3 75.52(7) . 1_655 ?
O4 Ca1 O3 79.18(6) . 3_767 ?
O4 Ca1 O10 157.19(6) . 3_666 ?
O4 Ca1 O12 146.56(6) . 3_666 ?
O4 Ca1 O13 80.45(6) . 1_655 ?
O8 Ca1 B1 160.06(6) . 1_655 ?
O8 Ca1 B1 20.74(6) . . ?
O8 Ca1 B2 24.85(5) . . ?
O8 Ca1 B3 94.60(6) . 3_666 ?
O8 Ca1 B3 113.10(6) . 1_655 ?
O8 Ca1 O3 119.92(6) . 3_767 ?
O8 Ca1 O4 100.22(6) . . ?
O8 Ca1 O10 81.61(6) . 3_666 ?
O8 Ca1 O10 140.56(6) . 1_655 ?
O8 Ca1 O12 84.50(5) . 3_666 ?
O8 Ca1 O13 85.35(5) . 1_655 ?
O10 Ca1 B1 94.28(6) 3_666 1_655 ?
O10 Ca1 B1 21.20(6) 1_655 1_655 ?
O10 Ca1 B1 73.25(6) 3_666 . ?
O10 Ca1 B1 148.67(6) 1_655 . ?
O10 Ca1 B2 88.55(6) 3_666 . ?
O10 Ca1 B2 120.44(6) 1_655 . ?
O10 Ca1 B3 86.58(6) 1_655 3_666 ?
O10 Ca1 B3 30.44(6) 1_655 1_655 ?
O10 Ca1 B3 82.82(6) 3_666 1_655 ?
O10 Ca1 B3 31.38(5) 3_666 3_666 ?
O10 Ca1 O3 99.52(6) 1_655 3_767 ?
O10 Ca1 O4 85.51(6) 1_655 . ?
O10 Ca1 O10 79.24(6) 1_655 3_666 ?
O10 Ca1 O12 111.80(5) 1_655 3_666 ?
O10 Ca1 O12 56.10(5) 3_666 3_666 ?
O10 Ca1 O13 56.90(5) 1_655 1_655 ?
O10 Ca1 O13 77.02(5) 3_666 1_655 ?
O12 Ca1 B1 109.48(6) 3_666 1_655 ?
O12 Ca1 B1 63.98(5) 3_666 . ?
O12 Ca1 B2 108.04(6) 3_666 . ?
O12 Ca1 B3 133.18(6) 3_666 1_655 ?
O12 Ca1 B3 29.58(6) 3_666 3_666 ?
O13 Ca1 B1 74.71(6) 1_655 1_655 ?
O13 Ca1 B1 101.64(6) 1_655 . ?
O13 Ca1 B2 63.54(6) 1_655 . ?
O13 Ca1 B3 106.46(6) 1_655 3_666 ?
O13 Ca1 B3 27.77(6) 1_655 1_655 ?
O13 Ca1 O12 132.98(5) 1_655 3_666 ?
B3 Ca2 S1 100.98(5) . 4_465 ?
B4 Ca2 B3 128.74(7) 4_566 . ?
B4 Ca2 B6 142.25(7) 4_566 4_566 ?
B4 Ca2 S1 84.21(5) 4_566 4_465 ?
B6 Ca2 B3 88.46(7) 4_566 . ?
B6 Ca2 S1 95.83(5) 4_566 4_465 ?
O2 Ca2 B3 88.40(6) 1_455 . ?
O2 Ca2 B3 78.00(6) 4_465 . ?
O2 Ca2 B4 82.42(6) 1_455 4_566 ?
O2 Ca2 B4 88.53(7) 4_465 4_566 ?
O2 Ca2 B6 94.00(6) 1_455 4_566 ?
O2 Ca2 B6 108.02(7) 4_465 4_566 ?
O2 Ca2 S1 166.57(4) 1_455 4_465 ?
O2 Ca2 S1 26.43(4) 4_465 4_465 ?
O2 Ca2 O2 153.55(7) 4_465 1_455 ?
O2 Ca2 O3 53.57(5) 4_465 4_465 ?
O3 Ca2 B3 122.11(6) 4_465 . ?
O3 Ca2 B4 83.86(6) 4_465 4_566 ?
O3 Ca2 B6 79.88(6) 4_465 4_566 ?
O3 Ca2 S1 27.22(4) 4_465 4_465 ?
O3 Ca2 O2 148.35(5) 4_465 1_455 ?
O7 Ca2 B3 23.08(6) . . ?
O7 Ca2 B4 107.69(6) . 4_566 ?
O7 Ca2 B6 107.41(6) . 4_566 ?
O7 Ca2 S1 111.07(4) . 4_465 ?
O7 Ca2 O2 84.89(6) . 4_465 ?
O7 Ca2 O2 74.42(5) . 1_455 ?
O7 Ca2 O3 137.12(6) . 4_465 ?
O7 Ca2 O11 80.31(5) . 4_566 ?
O7 Ca2 O12 136.60(6) . 4_566 ?
O7 Ca2 O14 121.63(6) . 4_566 ?
O7 Ca2 O15 95.57(5) . 4_566 ?
O11 Ca2 B3 99.89(6) 4_566 . ?
O11 Ca2 B4 29.20(6) 4_566 4_566 ?
O11 Ca2 B6 171.43(6) 4_566 4_566 ?
O11 Ca2 S1 84.53(4) 4_566 4_465 ?
O11 Ca2 O2 75.89(6) 4_566 4_465 ?
O11 Ca2 O2 84.40(5) 4_566 1_455 ?
O11 Ca2 O3 97.08(5) 4_566 4_465 ?
O11 Ca2 O15 155.68(6) 4_566 4_566 ?
O12 Ca2 B3 158.74(6) 4_566 . ?
O12 Ca2 B4 30.08(6) 4_566 4_566 ?
O12 Ca2 B6 112.38(6) 4_566 4_566 ?
O12 Ca2 S1 81.75(4) 4_566 4_465 ?
O12 Ca2 O2 86.06(5) 4_566 1_455 ?
O12 Ca2 O2 98.42(6) 4_566 4_465 ?
O12 Ca2 O3 68.28(5) 4_566 4_465 ?
O12 Ca2 O11 59.15(5) 4_566 4_566 ?
O12 Ca2 O15 127.71(5) 4_566 4_566 ?
O14 Ca2 B3 109.53(6) 4_566 . ?
O14 Ca2 B4 116.55(6) 4_566 4_566 ?
O14 Ca2 B6 28.66(6) 4_566 4_566 ?
O14 Ca2 S1 109.49(4) 4_566 4_465 ?
O14 Ca2 O2 130.12(6) 4_566 4_465 ?
O14 Ca2 O2 75.74(6) 4_566 1_455 ?
O14 Ca2 O3 85.25(6) 4_566 4_465 ?
O14 Ca2 O11 143.62(6) 4_566 4_566 ?
O14 Ca2 O12 88.95(6) 4_566 4_566 ?
O14 Ca2 O15 57.96(5) 4_566 4_566 ?
O15 Ca2 B3 72.73(6) 4_566 . ?
O15 Ca2 B4 152.99(6) 4_566 4_566 ?
O15 Ca2 B6 29.84(6) 4_566 4_566 ?
O15 Ca2 S1 74.55(4) 4_566 4_465 ?
O15 Ca2 O2 117.81(5) 4_566 1_455 ?
O15 Ca2 O2 79.88(6) 4_566 4_465 ?
O15 Ca2 O3 69.60(5) 4_566 4_465 ?
B4 Ca3 S1 113.43(5) 1_455 1_454 ?
B6 Ca3 B4 47.65(6) . 1_455 ?
B6 Ca3 S1 93.39(5) . 1_454 ?
O1 Ca3 B4 102.62(6) 3_666 1_455 ?
O1 Ca3 B4 84.64(7) 1_354 1_455 ?
O1 Ca3 B6 141.77(7) 3_666 . ?
O1 Ca3 B6 124.84(7) 1_354 . ?
O1 Ca3 S1 136.07(4) 1_354 1_454 ?
O1 Ca3 S1 76.14(5) 3_666 1_454 ?
O1 Ca3 O1 60.57(7) 1_354 3_666 ?
O1 Ca3 O2 111.93(6) 3_666 1_354 ?
O1 Ca3 O2 51.78(5) 1_354 1_354 ?
O1 Ca3 O4 119.35(6) 1_354 1_454 ?
O2 Ca3 B4 79.07(6) 1_354 1_455 ?
O2 Ca3 B6 88.09(6) 1_354 . ?
O2 Ca3 S1 164.02(4) 1_354 1_454 ?
O3 Ca3 B4 87.03(6) 1_454 1_455 ?
O3 Ca3 B6 78.53(6) 1_454 . ?
O3 Ca3 S1 26.86(4) 1_454 1_454 ?
O3 Ca3 O1 76.16(6) 1_454 3_666 ?
O3 Ca3 O1 132.62(6) 1_454 1_354 ?
O3 Ca3 O2 165.11(5) 1_454 1_354 ?
O3 Ca3 O4 52.08(5) 1_454 1_454 ?
O4 Ca3 B4 139.03(6) 1_454 1_455 ?
O4 Ca3 B6 115.37(6) 1_454 . ?
O4 Ca3 S1 26.44(4) 1_454 1_454 ?
O4 Ca3 O1 68.59(6) 1_454 3_666 ?
O4 Ca3 O2 141.86(6) 1_454 1_354 ?
O5 Ca3 B4 148.92(6) 1_454 1_455 ?
O5 Ca3 B6 114.49(6) 1_454 . ?
O5 Ca3 S1 90.29(4) 1_454 1_454 ?
O5 Ca3 O1 91.88(6) 1_454 1_354 ?
O5 Ca3 O1 102.40(6) 1_454 3_666 ?
O5 Ca3 O2 74.68(5) 1_454 1_354 ?
O5 Ca3 O3 116.77(5) 1_454 1_454 ?
O5 Ca3 O4 68.38(5) 1_454 1_454 ?
O5 Ca3 O9 170.88(5) 1_454 3_566 ?
O5 Ca3 O11 125.41(5) 1_454 1_455 ?
O5 Ca3 O15 93.59(5) 1_454 . ?
O9 Ca3 B4 26.76(5) 3_566 1_455 ?
O9 Ca3 B6 67.71(6) 3_566 . ?
O9 Ca3 S1 98.47(4) 3_566 1_454 ?
O9 Ca3 O1 80.08(6) 3_566 1_354 ?
O9 Ca3 O1 77.48(6) 3_566 3_666 ?
O9 Ca3 O2 96.81(5) 3_566 1_354 ?
O9 Ca3 O3 72.19(5) 3_566 1_454 ?
O9 Ca3 O4 119.35(5) 3_566 1_454 ?
O11 Ca3 B4 25.80(5) 1_455 1_455 ?
O11 Ca3 B6 28.93(6) 1_455 . ?
O11 Ca3 S1 117.66(4) 1_455 1_454 ?
O11 Ca3 O1 96.15(6) 1_455 1_354 ?
O11 Ca3 O1 128.27(6) 1_455 3_666 ?
O11 Ca3 O2 69.08(5) 1_455 1_354 ?
O11 Ca3 O3 96.06(5) 1_455 1_454 ?
O11 Ca3 O4 142.66(5) 1_455 1_454 ?
O11 Ca3 O9 52.09(5) 1_455 3_566 ?
O15 Ca3 B4 75.48(6) . 1_455 ?
O15 Ca3 B6 28.57(6) . . ?
O15 Ca3 S1 73.66(4) . 1_454 ?
O15 Ca3 O1 149.75(6) . 1_354 ?
O15 Ca3 O1 145.74(6) . 3_666 ?
O15 Ca3 O2 101.40(5) . 1_354 ?
O15 Ca3 O3 69.59(5) . 1_454 ?
O15 Ca3 O4 90.21(5) . 1_454 ?
O15 Ca3 O9 91.29(5) . 3_566 ?
O15 Ca3 O11 57.00(5) . 1_455 ?
Ca1 B1 Ca1 167.53(9) . 1_455 ?
O8 B1 Ca1 36.90(10) . . ?
O8 B1 Ca1 137.32(15) . 1_455 ?
O8 B1 O10 120.35(19) . . ?
O9 B1 Ca1 93.34(14) . 1_455 ?
O9 B1 Ca1 85.65(13) . . ?
O9 B1 O8 118.9(2) . . ?
O9 B1 O10 120.8(2) . . ?
O10 B1 Ca1 149.72(15) . . ?
O10 B1 Ca1 38.18(10) . 1_455 ?
O5 B2 Ca1 80.10(12) . . ?
O5 B2 O6 110.83(18) . . ?
O5 B2 O7 116.43(19) . . ?
O5 B2 O8 106.02(18) . . ?
O6 B2 Ca1 87.73(12) . . ?
O7 B2 Ca1 150.20(14) . . ?
O7 B2 O6 106.96(18) . . ?
O7 B2 O8 109.88(17) . . ?
O8 B2 Ca1 40.33(9) . . ?
O8 B2 O6 106.31(17) . . ?
Ca1 B3 Ca1 76.23(6) 3_666 1_455 ?
Ca1 B3 Ca2 103.50(7) 1_455 . ?
Ca1 B3 Ca2 167.23(9) 3_666 . ?
O7 B3 Ca1 110.33(14) . 1_455 ?
O7 B3 Ca1 153.58(16) . 3_666 ?
O7 B3 Ca2 38.73(9) . . ?
O7 B3 O10 107.41(18) . . ?
O7 B3 O12 111.56(18) . . ?
O10 B3 Ca1 48.91(9) . 1_455 ?
O10 B3 Ca1 56.60(9) . 3_666 ?
O10 B3 Ca2 132.68(14) . . ?
O12 B3 Ca1 59.75(10) . 3_666 ?
O12 B3 Ca1 135.66(14) . 1_455 ?
O12 B3 Ca2 118.16(13) . . ?
O12 B3 O10 103.95(16) . . ?
O13 B3 Ca1 89.92(13) . 3_666 ?
O13 B3 Ca1 56.48(10) . 1_455 ?
O13 B3 Ca2 79.64(12) . . ?
O13 B3 O7 115.33(19) . . ?
O13 B3 O10 102.36(17) . . ?
O13 B3 O12 114.8(2) . . ?
Ca2 B4 Ca3 84.53(6) 4_565 1_655 ?
O6 B4 Ca2 121.81(14) . 4_565 ?
O6 B4 Ca3 135.26(15) . 1_655 ?
O9 B4 Ca2 128.23(15) 3_666 4_565 ?
O9 B4 Ca3 54.28(10) 3_666 1_655 ?
O9 B4 O6 109.86(18) 3_666 . ?
O9 B4 O12 112.34(18) 3_666 . ?
O11 B4 Ca2 54.54(10) . 4_565 ?
O11 B4 Ca3 51.77(10) . 1_655 ?
O11 B4 O6 111.71(18) . . ?
O11 B4 O9 104.80(18) . 3_666 ?
O11 B4 O12 108.89(18) . . ?
O12 B4 Ca2 54.68(10) . 4_565 ?
O12 B4 Ca3 115.49(14) . 1_655 ?
O12 B4 O6 109.21(18) . . ?
O13 B5 O6 106.53(17) . 1_455 ?
O13 B5 O15 114.38(19) . 4_566 ?
O14 B5 O6 108.51(18) . 1_455 ?
O14 B5 O13 113.72(19) . . ?
O14 B5 O15 107.72(17) . 4_566 ?
O15 B5 O6 105.54(18) 4_566 1_455 ?
Ca2 B6 Ca3 89.11(7) 4_565 . ?
O5 B6 Ca2 116.88(14) 4_465 4_565 ?
O5 B6 Ca3 134.89(15) 4_465 . ?
O5 B6 O11 108.01(18) 4_465 1_455 ?
O5 B6 O14 113.44(18) 4_465 . ?
O5 B6 O15 109.57(17) 4_465 . ?
O11 B6 Ca2 135.09(14) 1_455 4_565 ?
O11 B6 Ca3 58.03(10) 1_455 . ?
O14 B6 Ca2 48.91(10) . 4_565 ?
O14 B6 Ca3 111.37(13) . . ?
O14 B6 O11 111.77(17) . 1_455 ?
O14 B6 O15 103.45(18) . . ?
O15 B6 Ca2 55.79(10) . 4_565 ?
O15 B6 Ca3 53.82(10) . . ?
O15 B6 O11 110.54(18) . 1_455 ?
Ca2 S1 Ca1 78.045(17) 4_666 3_767 ?
Ca2 S1 Ca3 79.174(16) 4_666 1_756 ?
Ca2 S1 Ca3 81.653(16) 4_666 1_656 ?
Ca3 S1 Ca1 87.005(16) 1_656 3_767 ?
Ca3 S1 Ca1 92.752(17) 1_756 3_767 ?
Ca3 S1 Ca3 160.44(2) 1_656 1_756 ?
O1 S1 Ca1 70.65(10) . 3_767 ?
O1 S1 Ca2 119.62(9) . 4_666 ?
O1 S1 Ca3 143.26(9) . 1_656 ?
O1 S1 Ca3 53.18(9) . 1_756 ?
O1 S1 O2 109.25(12) . . ?
O1 S1 O3 109.32(12) . . ?
O2 S1 Ca1 122.01(8) . 3_767 ?
O2 S1 Ca2 50.74(8) . 4_666 ?
O2 S1 Ca3 107.30(8) . 1_656 ?
O2 S1 Ca3 56.72(8) . 1_756 ?
O2 S1 O3 107.40(10) . . ?
O3 S1 Ca1 38.68(7) . 3_767 ?
O3 S1 Ca2 56.89(7) . 4_666 ?
O3 S1 Ca3 54.88(8) . 1_656 ?
O3 S1 Ca3 115.67(8) . 1_756 ?
O4 S1 Ca1 122.59(8) . 3_767 ?
O4 S1 Ca2 128.47(8) . 4_666 ?
O4 S1 Ca3 56.32(8) . 1_656 ?
O4 S1 Ca3 136.61(8) . 1_756 ?
O4 S1 O1 111.89(12) . . ?
O4 S1 O2 111.15(11) . . ?
O4 S1 O3 107.71(11) . . ?
Ca3 O1 Ca3 119.43(7) 1_756 3_666 ?
S1 O1 Ca3 139.45(12) . 3_666 ?
S1 O1 Ca3 101.06(10) . 1_756 ?
Ca2 O2 Ca2 116.13(6) 4_666 1_655 ?
Ca2 O2 Ca3 102.19(6) 4_666 1_756 ?
Ca3 O2 Ca2 117.03(7) 1_756 1_655 ?
S1 O2 Ca2 102.82(10) . 4_666 ?
S1 O2 Ca2 118.60(10) . 1_655 ?
S1 O2 Ca3 97.03(9) . 1_756 ?
Ca1 O3 Ca2 108.41(7) 3_767 4_666 ?
Ca1 O3 Ca3 127.17(7) 3_767 1_656 ?
Ca3 O3 Ca2 103.19(6) 1_656 4_666 ?
S1 O3 Ca1 118.79(10) . 3_767 ?
S1 O3 Ca2 95.90(8) . 4_666 ?
S1 O3 Ca3 98.26(9) . 1_656 ?
Ca1 O4 Ca3 104.07(7) . 1_656 ?
S1 O4 Ca1 148.67(11) . . ?
S1 O4 Ca3 97.23(9) . 1_656 ?
B2 O5 Ca3 128.41(13) . 1_656 ?
B2 O5 B6 117.72(17) . 4_666 ?
B6 O5 Ca3 111.65(13) 4_666 1_656 ?
B2 O6 B5 118.07(17) . 1_655 ?
B4 O6 B2 121.28(17) . . ?
B4 O6 B5 119.86(17) . 1_655 ?
B2 O7 Ca2 124.91(13) . . ?
B3 O7 Ca2 118.19(13) . . ?
B3 O7 B2 113.78(17) . . ?
B1 O8 Ca1 122.36(13) . . ?
B1 O8 B2 121.92(18) . . ?
B2 O8 Ca1 114.81(13) . . ?
B1 O9 Ca3 127.45(14) . 3_566 ?
B1 O9 B4 130.90(19) . 3_666 ?
B4 O9 Ca3 98.96(12) 3_666 3_566 ?
Ca1 O10 Ca1 100.76(6) 1_455 3_666 ?
B1 O10 Ca1 119.77(14) . 3_666 ?
B1 O10 Ca1 120.62(14) . 1_455 ?
B1 O10 B3 117.75(17) . . ?
B3 O10 Ca1 92.02(12) . 3_666 ?
B3 O10 Ca1 100.65(12) . 1_455 ?
Ca2 O11 Ca3 112.12(6) 4_565 1_655 ?
B4 O11 Ca2 96.26(13) . 4_565 ?
B4 O11 Ca3 102.43(12) . 1_655 ?
B4 O11 B6 121.21(17) . 1_655 ?
B6 O11 Ca2 129.34(12) 1_655 4_565 ?
B6 O11 Ca3 93.04(12) 1_655 1_655 ?
Ca2 O12 Ca1 112.44(6) 4_565 3_666 ?
B3 O12 Ca1 90.67(11) . 3_666 ?
B3 O12 Ca2 115.85(13) . 4_565 ?
B4 O12 Ca1 118.70(12) . 3_666 ?
B4 O12 Ca2 95.24(12) . 4_565 ?
B4 O12 B3 125.33(18) . . ?
B3 O13 Ca1 95.75(12) . 1_455 ?
B3 O13 B5 137.38(17) . . ?
B5 O13 Ca1 125.66(13) . 1_455 ?
B5 O14 Ca2 126.26(14) . 4_565 ?
B5 O14 B6 128.60(18) . . ?
B6 O14 Ca2 102.44(13) . 4_565 ?
Ca2 O15 Ca3 117.28(6) 4_565 . ?
B5 O15 Ca2 112.00(13) 4_565 4_565 ?
B5 O15 Ca3 112.33(13) 4_565 . ?
B5 O15 B6 121.93(17) 4_565 . ?
B6 O15 Ca2 94.38(12) . 4_565 ?
B6 O15 Ca3 97.61(12) . . ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ca1 B1 O8 Ca1 -162.65(12) 1_455 . . . ?
Ca1 B1 O8 B2 28.9(3) 1_455 . . . ?
Ca1 B1 O8 B2 -168.5(3) . . . . ?
Ca1 B1 O9 Ca3 72.70(15) 1_455 . . 3_566 ?
Ca1 B1 O9 Ca3 -94.84(13) . . . 3_566 ?
Ca1 B1 O9 B4 -129.9(2) 1_455 . . 3_666 ?
Ca1 B1 O9 B4 62.6(2) . . . 3_666 ?
Ca1 B1 O10 Ca1 126.05(17) 1_455 . . 3_666 ?
Ca1 B1 O10 Ca1 -71.2(3) . . . 3_666 ?
Ca1 B1 O10 Ca1 162.7(2) . . . 1_455 ?
Ca1 B1 O10 B3 -123.7(2) 1_455 . . . ?
Ca1 B1 O10 B3 39.0(4) . . . . ?
Ca1 B2 O5 Ca3 73.67(13) . . . 1_656 ?
Ca1 B2 O5 B6 -124.80(16) . . . 4_666 ?
Ca1 B2 O6 B4 -105.03(16) . . . . ?
Ca1 B2 O6 B5 64.73(16) . . . 1_655 ?
Ca1 B2 O7 Ca2 -146.5(2) . . . . ?
Ca1 B2 O7 B3 53.9(4) . . . . ?
Ca1 B2 O8 B1 169.3(3) . . . . ?
Ca1 B3 O7 Ca2 86.33(13) 1_455 . . . ?
Ca1 B3 O7 Ca2 -173.6(3) 3_666 . . . ?
Ca1 B3 O7 B2 -112.64(16) 1_455 . . . ?
Ca1 B3 O7 B2 -12.6(4) 3_666 . . . ?
Ca1 B3 O10 Ca1 101.34(7) 3_666 . . 1_455 ?
Ca1 B3 O10 Ca1 -101.34(7) 1_455 . . 3_666 ?
Ca1 B3 O10 B1 133.2(2) 1_455 . . . ?
Ca1 B3 O10 B1 -125.45(19) 3_666 . . . ?
Ca1 B3 O12 Ca1 7.7(2) 1_455 . . 3_666 ?
Ca1 B3 O12 Ca2 -107.80(17) 1_455 . . 4_565 ?
Ca1 B3 O12 Ca2 -115.45(11) 3_666 . . 4_565 ?
Ca1 B3 O12 B4 134.31(19) 1_455 . . . ?
Ca1 B3 O12 B4 126.66(18) 3_666 . . . ?
Ca1 B3 O13 Ca1 -73.46(7) 3_666 . . 1_455 ?
Ca1 B3 O13 B5 119.4(2) 3_666 . . . ?
Ca1 B3 O13 B5 -167.1(3) 1_455 . . . ?
Ca1 S1 O1 Ca3 109.05(8) 3_767 . . 1_756 ?
Ca1 S1 O1 Ca3 -73.98(18) 3_767 . . 3_666 ?
Ca1 S1 O2 Ca2 163.96(5) 3_767 . . 1_655 ?
Ca1 S1 O2 Ca2 34.28(11) 3_767 . . 4_666 ?
Ca1 S1 O2 Ca3 -69.97(8) 3_767 . . 1_756 ?
Ca1 S1 O3 Ca2 -114.77(12) 3_767 . . 4_666 ?
Ca1 S1 O3 Ca3 140.94(13) 3_767 . . 1_656 ?
Ca1 S1 O4 Ca1 72.8(2) 3_767 . . . ?
Ca1 S1 O4 Ca3 -59.97(8) 3_767 . . 1_656 ?
Ca2 B3 O7 B2 161.0(2) . . . . ?
Ca2 B3 O10 Ca1 -168.83(15) . . . 3_666 ?
Ca2 B3 O10 Ca1 -67.48(18) . . . 1_455 ?
Ca2 B3 O10 B1 65.7(3) . . . . ?
Ca2 B3 O12 Ca1 165.56(11) . . . 3_666 ?
Ca2 B3 O12 Ca2 50.10(17) . . . 4_565 ?
Ca2 B3 O12 B4 -67.8(2) . . . . ?
Ca2 B3 O13 Ca1 113.93(6) . . . 1_455 ?
Ca2 B3 O13 B5 -53.2(3) . . . . ?
Ca2 B4 O6 B2 -82.9(2) 4_565 . . . ?
Ca2 B4 O6 B5 107.57(18) 4_565 . . 1_655 ?
Ca2 B4 O11 Ca3 114.34(8) 4_565 . . 1_655 ?
Ca2 B4 O11 B6 -144.3(2) 4_565 . . 1_655 ?
Ca2 B4 O12 Ca1 -119.15(12) 4_565 . . 3_666 ?
Ca2 B4 O12 B3 126.99(19) 4_565 . . . ?
Ca2 B6 O14 B5 162.0(2) 4_565 . . . ?
Ca2 B6 O15 Ca3 -118.30(7) 4_565 . . . ?
Ca2 B6 O15 B5 119.36(19) 4_565 . . 4_565 ?
Ca2 S1 O1 Ca3 -137.09(15) 4_666 . . 3_666 ?
Ca2 S1 O1 Ca3 45.93(12) 4_666 . . 1_756 ?
Ca2 S1 O2 Ca2 129.68(13) 4_666 . . 1_655 ?
Ca2 S1 O2 Ca3 -104.25(9) 4_666 . . 1_756 ?
Ca2 S1 O3 Ca1 114.77(12) 4_666 . . 3_767 ?
Ca2 S1 O3 Ca3 -104.29(7) 4_666 . . 1_656 ?
Ca2 S1 O4 Ca1 174.03(15) 4_666 . . . ?
Ca2 S1 O4 Ca3 41.21(10) 4_666 . . 1_656 ?
Ca3 B4 O6 B2 159.32(15) 1_655 . . . ?
Ca3 B4 O6 B5 -10.3(3) 1_655 . . 1_655 ?
Ca3 B4 O11 Ca2 -114.34(8) 1_655 . . 4_565 ?
Ca3 B4 O11 B6 101.36(18) 1_655 . . 1_655 ?
Ca3 B4 O12 Ca1 -57.01(15) 1_655 . . 3_666 ?
Ca3 B4 O12 Ca2 62.15(11) 1_655 . . 4_565 ?
Ca3 B4 O12 B3 -170.87(14) 1_655 . . . ?
Ca3 B6 O14 Ca2 -68.69(12) . . . 4_565 ?
Ca3 B6 O14 B5 93.3(2) . . . . ?
Ca3 B6 O15 Ca2 118.30(7) . . . 4_565 ?
Ca3 B6 O15 B5 -122.3(2) . . . 4_565 ?
Ca3 S1 O1 Ca3 177.0(3) 1_756 . . 3_666 ?
Ca3 S1 O1 Ca3 164.79(7) 1_656 . . 1_756 ?
Ca3 S1 O1 Ca3 -18.2(3) 1_656 . . 3_666 ?
Ca3 S1 O2 Ca2 -126.07(12) 1_756 . . 1_655 ?
Ca3 S1 O2 Ca2 104.25(9) 1_756 . . 4_666 ?
Ca3 S1 O2 Ca2 66.48(10) 1_656 . . 1_655 ?
Ca3 S1 O2 Ca2 -63.20(8) 1_656 . . 4_666 ?
Ca3 S1 O2 Ca3 -167.45(3) 1_656 . . 1_756 ?
Ca3 S1 O3 Ca1 58.99(11) 1_756 . . 3_767 ?
Ca3 S1 O3 Ca1 -140.94(13) 1_656 . . 3_767 ?
Ca3 S1 O3 Ca2 -55.78(7) 1_756 . . 4_666 ?
Ca3 S1 O3 Ca2 104.29(7) 1_656 . . 4_666 ?
Ca3 S1 O3 Ca3 -160.08(3) 1_756 . . 1_656 ?
Ca3 S1 O4 Ca1 -66.5(3) 1_756 . . . ?
Ca3 S1 O4 Ca1 132.8(2) 1_656 . . . ?
Ca3 S1 O4 Ca3 160.64(5) 1_756 . . 1_656 ?
O1 S1 O2 Ca2 -117.32(13) . . . 1_655 ?
O1 S1 O2 Ca2 113.00(12) . . . 4_666 ?
O1 S1 O2 Ca3 8.75(13) . . . 1_756 ?
O1 S1 O3 Ca1 1.40(15) . . . 3_767 ?
O1 S1 O3 Ca2 -113.37(10) . . . 4_666 ?
O1 S1 O3 Ca3 142.34(10) . . . 1_656 ?
O1 S1 O4 Ca1 -7.5(3) . . . . ?
O1 S1 O4 Ca3 -140.36(11) . . . 1_656 ?
O2 S1 O1 Ca3 -9.14(14) . . . 1_756 ?
O2 S1 O1 Ca3 167.83(17) . . . 3_666 ?
O2 S1 O3 Ca1 119.82(11) . . . 3_767 ?
O2 S1 O3 Ca2 5.05(11) . . . 4_666 ?
O2 S1 O3 Ca3 -99.24(10) . . . 1_656 ?
O2 S1 O4 Ca1 -130.0(2) . . . . ?
O2 S1 O4 Ca3 97.20(10) . . . 1_656 ?
O3 S1 O1 Ca3 -74.9(2) . . . 3_666 ?
O3 S1 O1 Ca3 108.12(10) . . . 1_756 ?
O3 S1 O2 Ca2 -5.47(12) . . . 4_666 ?
O3 S1 O2 Ca2 124.22(11) . . . 1_655 ?
O3 S1 O2 Ca3 -109.72(9) . . . 1_756 ?
O3 S1 O4 Ca1 112.6(2) . . . . ?
O3 S1 O4 Ca3 -20.19(10) . . . 1_656 ?
O4 S1 O1 Ca3 44.3(2) . . . 3_666 ?
O4 S1 O1 Ca3 -132.65(10) . . . 1_756 ?
O4 S1 O2 Ca2 6.63(14) . . . 1_655 ?
O4 S1 O2 Ca2 -123.05(10) . . . 4_666 ?
O4 S1 O2 Ca3 132.70(9) . . . 1_756 ?
O4 S1 O3 Ca1 -120.38(11) . . . 3_767 ?
O4 S1 O3 Ca2 124.85(9) . . . 4_666 ?
O4 S1 O3 Ca3 20.56(10) . . . 1_656 ?
O5 B2 O6 B4 176.46(17) . . . . ?
O5 B2 O6 B5 -13.8(2) . . . 1_655 ?
O5 B2 O7 Ca2 -27.7(3) . . . . ?
O5 B2 O7 B3 172.74(18) . . . . ?
O5 B2 O8 Ca1 52.1(2) . . . . ?
O5 B2 O8 B1 -138.6(2) . . . . ?
O5 B6 O14 Ca2 106.01(17) 4_465 . . 4_565 ?
O5 B6 O14 B5 -92.0(2) 4_465 . . . ?
O5 B6 O15 Ca2 -109.79(16) 4_465 . . 4_565 ?
O5 B6 O15 Ca3 131.91(15) 4_465 . . . ?
O5 B6 O15 B5 9.6(3) 4_465 . . 4_565 ?
O6 B2 O5 Ca3 157.39(12) . . . 1_656 ?
O6 B2 O5 B6 -41.1(2) . . . 4_666 ?
O6 B2 O7 Ca2 96.81(18) . . . . ?
O6 B2 O7 B3 -62.7(2) . . . . ?
O6 B2 O8 Ca1 -65.90(19) . . . . ?
O6 B2 O8 B1 103.4(2) . . . . ?
O6 B4 O11 Ca2 114.39(16) . . . 4_565 ?
O6 B4 O11 Ca3 -131.27(15) . . . 1_655 ?
O6 B4 O11 B6 -29.9(3) . . . 1_655 ?
O6 B4 O12 Ca1 124.92(14) . . . 3_666 ?
O6 B4 O12 Ca2 -115.93(14) . . . 4_565 ?
O6 B4 O12 B3 11.1(3) . . . . ?
O6 B5 O13 Ca1 25.5(2) 1_455 . . 1_455 ?
O6 B5 O13 B3 -170.4(2) 1_455 . . . ?
O6 B5 O14 Ca2 142.49(13) 1_455 . . 4_565 ?
O6 B5 O14 B6 -15.5(3) 1_455 . . . ?
O7 B2 O5 Ca3 -80.1(2) . . . 1_656 ?
O7 B2 O5 B6 81.4(2) . . . 4_666 ?
O7 B2 O6 B4 48.6(2) . . . . ?
O7 B2 O6 B5 -141.66(17) . . . 1_655 ?
O7 B2 O8 Ca1 178.69(13) . . . . ?
O7 B2 O8 B1 -12.0(3) . . . . ?
O7 B3 O10 Ca1 156.56(15) . . . 3_666 ?
O7 B3 O10 Ca1 -102.10(16) . . . 1_455 ?
O7 B3 O10 B1 31.1(3) . . . . ?
O7 B3 O12 Ca1 -152.16(15) . . . 3_666 ?
O7 B3 O12 Ca2 92.38(18) . . . 4_565 ?
O7 B3 O12 B4 -25.5(3) . . . . ?
O7 B3 O13 Ca1 98.48(17) . . . 1_455 ?
O7 B3 O13 B5 -68.6(3) . . . . ?
O8 B1 O9 Ca3 -78.1(2) . . . 3_566 ?
O8 B1 O9 B4 79.3(3) . . . 3_666 ?
O8 B1 O10 Ca1 -104.6(2) . . . 3_666 ?
O8 B1 O10 Ca1 129.32(18) . . . 1_455 ?
O8 B1 O10 B3 5.7(3) . . . . ?
O8 B2 O5 Ca3 42.4(2) . . . 1_656 ?
O8 B2 O5 B6 -156.02(18) . . . 4_666 ?
O8 B2 O6 B4 -68.8(2) . . . . ?
O8 B2 O6 B5 101.0(2) . . . 1_655 ?
O8 B2 O7 Ca2 -148.20(13) . . . . ?
O8 B2 O7 B3 52.2(2) . . . . ?
O9 B1 O8 Ca1 -28.5(3) . . . . ?
O9 B1 O8 B2 163.0(2) . . . . ?
O9 B1 O10 Ca1 76.4(2) . . . 3_666 ?
O9 B1 O10 Ca1 -49.7(3) . . . 1_455 ?
O9 B1 O10 B3 -173.30(19) . . . . ?
O9 B4 O6 B2 100.5(2) 3_666 . . . ?
O9 B4 O6 B5 -69.1(2) 3_666 . . 1_655 ?
O9 B4 O11 Ca2 -126.70(14) 3_666 . . 4_565 ?
O9 B4 O11 Ca3 -12.36(18) 3_666 . . 1_655 ?
O9 B4 O11 B6 89.0(2) 3_666 . . 1_655 ?
O9 B4 O12 Ca1 2.8(2) 3_666 . . 3_666 ?
O9 B4 O12 Ca2 121.92(16) 3_666 . . 4_565 ?
O9 B4 O12 B3 -111.1(2) 3_666 . . . ?
O10 B1 O8 Ca1 152.49(16) . . . . ?
O10 B1 O8 B2 -16.0(3) . . . . ?
O10 B1 O9 Ca3 100.9(2) . . . 3_566 ?
O10 B1 O9 B4 -101.8(3) . . . 3_666 ?
O10 B3 O7 Ca2 138.13(13) . . . . ?
O10 B3 O7 B2 -60.8(2) . . . . ?
O10 B3 O12 Ca1 -36.72(15) . . . 3_666 ?
O10 B3 O12 Ca2 -152.18(12) . . . 4_565 ?
O10 B3 O12 B4 89.9(2) . . . . ?
O10 B3 O13 Ca1 -17.78(15) . . . 1_455 ?
O10 B3 O13 B5 175.1(2) . . . . ?
O11 B4 O6 B2 -143.66(19) . . . . ?
O11 B4 O6 B5 46.8(3) . . . 1_655 ?
O11 B4 O12 Ca1 -112.85(15) . . . 3_666 ?
O11 B4 O12 Ca2 6.30(17) . . . 4_565 ?
O11 B4 O12 B3 133.29(19) . . . . ?
O11 B6 O14 Ca2 -131.57(15) 1_455 . . 4_565 ?
O11 B6 O14 B5 30.4(3) 1_455 . . . ?
O11 B6 O15 Ca2 131.28(15) 1_455 . . 4_565 ?
O11 B6 O15 Ca3 12.98(17) 1_455 . . . ?
O11 B6 O15 B5 -109.4(2) 1_455 . . 4_565 ?
O12 B3 O7 Ca2 -108.57(17) . . . . ?
O12 B3 O7 B2 52.5(2) . . . . ?
O12 B3 O10 Ca1 38.22(16) . . . 3_666 ?
O12 B3 O10 Ca1 139.56(14) . . . 1_455 ?
O12 B3 O10 B1 -87.2(2) . . . . ?
O12 B3 O13 Ca1 -129.70(15) . . . 1_455 ?
O12 B3 O13 B5 63.2(3) . . . . ?
O12 B4 O6 B2 -23.1(2) . . . . ?
O12 B4 O6 B5 167.28(16) . . . 1_655 ?
O12 B4 O11 Ca2 -6.31(17) . . . 4_565 ?
O12 B4 O11 Ca3 108.03(15) . . . 1_655 ?
O12 B4 O11 B6 -150.61(18) . . . 1_655 ?
O13 B3 O7 Ca2 24.8(2) . . . . ?
O13 B3 O7 B2 -174.20(18) . . . . ?
O13 B3 O10 Ca1 -81.60(15) . . . 3_666 ?
O13 B3 O10 Ca1 19.75(17) . . . 1_455 ?
O13 B3 O10 B1 152.95(19) . . . . ?
O13 B3 O12 Ca1 74.25(16) . . . 3_666 ?
O13 B3 O12 Ca2 -41.2(2) . . . 4_565 ?
O13 B3 O12 B4 -159.09(18) . . . . ?
O13 B5 O14 Ca2 24.2(3) . . . 4_565 ?
O13 B5 O14 B6 -133.8(2) . . . . ?
O14 B5 O13 Ca1 144.92(14) . . . 1_455 ?
O14 B5 O13 B3 -50.9(3) . . . . ?
O14 B6 O15 Ca2 11.49(14) . . . 4_565 ?
O14 B6 O15 Ca3 -106.81(13) . . . . ?
O14 B6 O15 B5 130.85(19) . . . 4_565 ?
O15 B5 O13 Ca1 -90.7(2) 4_566 . . 1_455 ?
O15 B5 O13 B3 73.4(3) 4_566 . . . ?
O15 B5 O14 Ca2 -103.71(18) 4_566 . . 4_565 ?
O15 B5 O14 B6 98.3(2) 4_566 . . . ?
O15 B6 O14 Ca2 -12.62(16) . . . 4_565 ?
O15 B6 O14 B5 149.36(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
