# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_camtb_809_sq
_database_code_depnum_ccdc_archive 'CCDC 1978636'
loop_
_audit_author_name
_audit_author_address
'Robert Gyepes'
;Charles University
Czech Republic
;
_audit_update_record             
;
2020-08-20 deposited with the CCDC.	2020-08-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C14.50 H8 Ca O4.72) [+ solvent]'
_chemical_formula_sum            'C28 H16 Ca2 O10.25'
_chemical_formula_weight         596.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Ca Ca 0.3641 1.2855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 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.
;

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

_cell_length_a                   13.7591(6)
_cell_length_b                   13.7591(6)
_cell_length_c                   24.7686(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4689.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    8608
_cell_measurement_theta_min      4.5321
_cell_measurement_theta_max      57.4321

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.845
_exptl_crystal_F_000             1224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.744
_exptl_crystal_size_mid          0.298
_exptl_crystal_size_min          0.279
_exptl_absorpt_coefficient_mu    2.409
_shelx_estimated_absorpt_T_min   0.267
_shelx_estimated_absorpt_T_max   0.553
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.35
_exptl_absorpt_correction_T_max  0.55
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15827
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         4.545
_diffrn_reflns_theta_max         73.194
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             2354
_reflns_number_gt                1830
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.10'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'K. Brandenburg, H. Putz, DIAMOND--Crystal and Molecular Structure Visualization, version  4.5, Crystal Impact GbR, Bonn, 2017'
_computing_publication_material  'PLATON (Spek, 2020)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2521P)²+22.7200P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2354
_refine_ls_number_parameters     103
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1404
_refine_ls_R_factor_gt           0.1211
_refine_ls_wR_factor_ref         0.4089
_refine_ls_wR_factor_gt          0.3851
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_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_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 0.1648(2) -0.08884(16) 0.000000 0.0542(7) Uani 0.8 2 d S T P A 1
O3A O 0.000000 0.000000 0.000000 0.059(3) Uani 1 8 d S T P A 1
O3B O 0.3292(8) -0.0800(8) 0.000000 0.051(4) Uiso 0.47(2) 2 d S . . A 1
Ca2 Ca 0.2289(8) -0.0992(6) 0.000000 0.0512(18) Uani 0.2 2 d S T P A 2
C1 C 0.2143(4) 0.1061(4) 0.0851(2) 0.0535(13) Uani 1 1 d . . . . .
C2 C 0.2821(4) 0.0790(4) 0.1300(2) 0.0514(13) Uani 1 1 d . . . . .
C3 C 0.3009(4) -0.0190(4) 0.1430(2) 0.0524(13) Uani 1 1 d . . . . .
H3 H 0.268068 -0.069161 0.124011 0.063 Uiso 1 1 calc R U . . .
C4 C 0.3663(4) -0.0425(4) 0.1829(2) 0.0515(13) Uani 1 1 d . . . . .
H4 H 0.376445 -0.108808 0.192014 0.062 Uiso 1 1 calc R U . . .
C5 C 0.4191(4) 0.0311(4) 0.2106(2) 0.0489(12) Uani 1 1 d . . . . .
C6 C 0.3992(5) 0.1249(4) 0.1976(2) 0.0541(13) Uani 1 1 d . . . . .
H6 H 0.432207 0.175346 0.216289 0.065 Uiso 1 1 calc R U . . .
C7 C 0.3328(4) 0.1493(4) 0.1583(2) 0.0554(13) Uani 1 1 d . . . . .
H7 H 0.321606 0.215978 0.150441 0.067 Uiso 1 1 calc R U . . .
C8 C 0.500000 0.000000 0.250000 0.043(2) Uani 1 4 d S T P . .
O1 O 0.1727(3) 0.0393(3) 0.06015(17) 0.0640(12) Uani 1 1 d . . . . .
O2 O 0.1928(4) -0.2051(3) 0.07233(18) 0.0700(13) 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 O3B 2.265(11) . ?
Ca1 O1 2.311(5) 11 ?
Ca1 O1 2.311(5) . ?
Ca1 O2 2.432(5) . ?
Ca1 O2 2.432(5) 11 ?
Ca1 O1 2.556(4) 10 ?
Ca1 O1 2.556(4) 4 ?
Ca1 O3A 2.576(3) . ?
Ca1 C1 2.842(6) 10 ?
Ca1 C1 2.842(6) 4 ?
Ca1 Ca1 3.643(4) 10 ?
Ca1 Ca1 3.643(4) 2 ?
Ca2 O2 2.362(7) 11 ?
Ca2 O2 2.362(7) . ?
Ca2 O1 2.539(8) 11 ?
Ca2 O1 2.539(8) . ?
Ca2 C1 3.131(10) 10 ?
Ca2 C1 3.131(10) 4 ?
C1 O2 1.240(8) 2 ?
C1 O1 1.248(7) . ?
C1 C2 1.499(8) . ?
C2 C7 1.383(8) . ?
C2 C3 1.410(8) . ?
C3 C4 1.375(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.423(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.357(8) . ?
C5 C8 1.541(5) . ?
C6 C7 1.376(8) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?

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
O3B Ca1 O1 84.9(2) . 11 ?
O3B Ca1 O1 84.9(2) . . ?
O1 Ca1 O1 80.3(2) 11 . ?
O3B Ca1 O2 83.0(2) . . ?
O1 Ca1 O2 165.73(19) 11 . ?
O1 Ca1 O2 91.12(15) . . ?
O3B Ca1 O2 83.0(2) . 11 ?
O1 Ca1 O2 91.12(15) 11 11 ?
O1 Ca1 O2 165.73(19) . 11 ?
O2 Ca1 O2 94.9(2) . 11 ?
O3B Ca1 O1 134.3(2) . 10 ?
O1 Ca1 O1 90.0(2) 11 10 ?
O1 Ca1 O1 138.8(2) . 10 ?
O2 Ca1 O1 103.84(17) . 10 ?
O2 Ca1 O1 51.73(15) 11 10 ?
O3B Ca1 O1 134.3(2) . 4 ?
O1 Ca1 O1 138.8(2) 11 4 ?
O1 Ca1 O1 90.0(2) . 4 ?
O2 Ca1 O1 51.73(15) . 4 ?
O2 Ca1 O1 103.84(17) 11 4 ?
O1 Ca1 O1 71.3(2) 10 4 ?
O3B Ca1 O3A 148.6(3) . . ?
O1 Ca1 O3A 71.30(13) 11 . ?
O1 Ca1 O3A 71.31(13) . . ?
O2 Ca1 O3A 116.83(14) . . ?
O2 Ca1 O3A 116.83(14) 11 . ?
O1 Ca1 O3A 67.64(12) 10 . ?
O1 Ca1 O3A 67.64(12) 4 . ?
O3B Ca1 C1 108.4(2) . 10 ?
O1 Ca1 C1 89.93(16) 11 10 ?
O1 Ca1 C1 162.8(2) . 10 ?
O2 Ca1 C1 101.05(17) . 10 ?
O2 Ca1 C1 25.72(17) 11 10 ?
O1 Ca1 C1 26.04(15) 10 10 ?
O1 Ca1 C1 88.06(16) 4 10 ?
O3A Ca1 C1 92.20(14) . 10 ?
O3B Ca1 C1 108.4(2) . 4 ?
O1 Ca1 C1 162.8(2) 11 4 ?
O1 Ca1 C1 89.93(16) . 4 ?
O2 Ca1 C1 25.71(17) . 4 ?
O2 Ca1 C1 101.05(17) 11 4 ?
O1 Ca1 C1 88.06(16) 10 4 ?
O1 Ca1 C1 26.04(15) 4 4 ?
O3A Ca1 C1 92.20(14) . 4 ?
C1 Ca1 C1 95.8(2) 10 4 ?
O3B Ca1 Ca1 166.4(3) . 10 ?
O1 Ca1 Ca1 105.31(13) 11 10 ?
O1 Ca1 Ca1 105.31(13) . 10 ?
O2 Ca1 Ca1 87.87(14) . 10 ?
O2 Ca1 Ca1 87.87(14) 11 10 ?
O1 Ca1 Ca1 39.03(11) 10 10 ?
O1 Ca1 Ca1 39.03(11) 4 10 ?
O3A Ca1 Ca1 45.0 . 10 ?
C1 Ca1 Ca1 63.49(13) 10 10 ?
C1 Ca1 Ca1 63.49(13) 4 10 ?
O3B Ca1 Ca1 103.6(3) . 2 ?
O1 Ca1 Ca1 44.16(12) 11 2 ?
O1 Ca1 Ca1 44.16(12) . 2 ?
O2 Ca1 Ca1 132.49(12) . 2 ?
O2 Ca1 Ca1 132.49(12) 11 2 ?
O1 Ca1 Ca1 103.81(12) 10 2 ?
O1 Ca1 Ca1 103.81(12) 4 2 ?
O3A Ca1 Ca1 45.0 . 2 ?
C1 Ca1 Ca1 120.03(13) 10 2 ?
C1 Ca1 Ca1 120.03(13) 4 2 ?
Ca1 Ca1 Ca1 90.0 10 2 ?
Ca1 O3A Ca1 180.00(12) 10 2 ?
Ca1 O3A Ca1 90.0 10 9 ?
Ca1 O3A Ca1 90.0 2 9 ?
Ca1 O3A Ca1 90.0 10 . ?
Ca1 O3A Ca1 90.0 2 . ?
Ca1 O3A Ca1 180.0 9 . ?
O2 Ca2 O2 98.7(4) 11 . ?
O2 Ca2 O1 87.4(2) 11 11 ?
O2 Ca2 O1 147.6(5) . 11 ?
O2 Ca2 O1 147.6(5) 11 . ?
O2 Ca2 O1 87.4(2) . . ?
O1 Ca2 O1 71.8(3) 11 . ?
O2 Ca2 C1 20.59(19) 11 10 ?
O2 Ca2 C1 94.9(3) . 10 ?
O1 Ca2 C1 79.7(2) 11 10 ?
O1 Ca2 C1 127.6(4) . 10 ?
O2 Ca2 C1 94.9(3) 11 4 ?
O2 Ca2 C1 20.59(19) . 4 ?
O1 Ca2 C1 127.6(4) 11 4 ?
O1 Ca2 C1 79.7(2) . 4 ?
C1 Ca2 C1 84.6(3) 10 4 ?
O2 C1 O1 122.3(5) 2 . ?
O2 C1 C2 119.5(5) 2 . ?
O1 C1 C2 118.0(5) . . ?
O2 C1 Ca1 58.3(3) 2 2 ?
O1 C1 Ca1 64.1(3) . 2 ?
C2 C1 Ca1 177.8(4) . 2 ?
O1 C1 Ca2 80.3(4) . 2 ?
C2 C1 Ca2 161.6(4) . 2 ?
C7 C2 C3 117.5(5) . . ?
C7 C2 C1 121.0(5) . . ?
C3 C2 C1 121.4(5) . . ?
C4 C3 C2 120.6(5) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 120.8(5) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 117.4(5) . . ?
C6 C5 C8 124.0(4) . . ?
C4 C5 C8 118.4(4) . . ?
C5 C6 C7 122.3(5) . . ?
C5 C6 H6 118.9 . . ?
C7 C6 H6 118.9 . . ?
C6 C7 C2 121.4(5) . . ?
C6 C7 H7 119.3 . . ?
C2 C7 H7 119.3 . . ?
C5 C8 C5 101.5(4) 14 16_545 ?
C5 C8 C5 113.6(2) 14 3_655 ?
C5 C8 C5 113.6(2) 16_545 3_655 ?
C5 C8 C5 113.6(2) 14 . ?
C5 C8 C5 113.6(2) 16_545 . ?
C5 C8 C5 101.5(4) 3_655 . ?
C1 O1 Ca1 154.7(4) . . ?
C1 O1 Ca2 134.8(4) . . ?
C1 O1 Ca1 89.9(3) . 2 ?
Ca1 O1 Ca1 96.80(17) . 2 ?
Ca2 O1 Ca1 107.6(2) . 2 ?
C1 O2 Ca2 117.3(5) 4 . ?
C1 O2 Ca1 95.9(4) 4 . ?

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
O2 C1 C2 C7 1.5(8) 2 . . . ?
O1 C1 C2 C7 178.1(5) . . . . ?
Ca2 C1 C2 C7 4.0(16) 2 . . . ?
O2 C1 C2 C3 -174.7(5) 2 . . . ?
O1 C1 C2 C3 1.8(8) . . . . ?
Ca2 C1 C2 C3 -172.2(10) 2 . . . ?
C7 C2 C3 C4 0.9(9) . . . . ?
C1 C2 C3 C4 177.3(5) . . . . ?
C2 C3 C4 C5 -2.3(9) . . . . ?
C3 C4 C5 C6 2.6(8) . . . . ?
C3 C4 C5 C8 -172.8(5) . . . . ?
C4 C5 C6 C7 -1.7(9) . . . . ?
C8 C5 C6 C7 173.4(5) . . . . ?
C5 C6 C7 C2 0.4(9) . . . . ?
C3 C2 C7 C6 0.0(9) . . . . ?
C1 C2 C7 C6 -176.4(5) . . . . ?
C6 C5 C8 C5 21.8(5) . . . 14 ?
C4 C5 C8 C5 -163.1(5) . . . 14 ?
C6 C5 C8 C5 137.1(6) . . . 16_545 ?
C4 C5 C8 C5 -47.8(4) . . . 16_545 ?
C6 C5 C8 C5 -100.5(5) . . . 3_655 ?
C4 C5 C8 C5 74.5(4) . . . 3_655 ?
O2 C1 O1 Ca1 102.8(9) 2 . . . ?
C2 C1 O1 Ca1 -73.6(10) . . . . ?
Ca1 C1 O1 Ca1 105.8(9) 2 . . . ?
O2 C1 O1 Ca2 112.1(6) 2 . . . ?
C2 C1 O1 Ca2 -64.3(7) . . . . ?
Ca2 C1 O1 Ca2 113.8(4) 2 . . . ?
O2 C1 O1 Ca1 -3.0(6) 2 . . 2 ?
C2 C1 O1 Ca1 -179.4(4) . . . 2 ?

_refine_diff_density_max         0.634
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.098



####################################################################### 
# 
# 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_sr-mtb-90c_sq
_database_code_depnum_ccdc_archive 'CCDC 1978639'
loop_
_audit_author_name
_audit_author_address
'Robert Gyepes'
;Charles University
Czech Republic
;
_audit_update_record             
;
2020-08-20 deposited with the CCDC.	2020-08-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H32 O16 Sr3 [+ solvent]'
_chemical_formula_sum            'C58 H32 N0 O16 Sr3'
_chemical_formula_weight         1247.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
N N 0.0061 0.0033 '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'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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

_cell_length_a                   15.6159(6)
_cell_length_b                   21.5936(8)
_cell_length_c                   28.5465(10)
_cell_angle_alpha                90
_cell_angle_beta                 102.4880(10)
_cell_angle_gamma                90
_cell_volume                     9398.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7648
_cell_measurement_theta_min      2.3779
_cell_measurement_theta_max      24.8369

_exptl_crystal_description       bar
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.882
_exptl_crystal_F_000             2488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.406
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.101
_exptl_absorpt_coefficient_mu    1.737
_shelx_estimated_absorpt_T_min   0.539
_shelx_estimated_absorpt_T_max   0.844
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Nonius KappaCCD with Bruker APEXII detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48493
_diffrn_reflns_av_unetI/netI     0.1145
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.193
_diffrn_reflns_theta_max         26.401
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             18535
_reflns_number_gt                10987
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;

_computing_data_collection       'Bruker Instrument Service v2012.12.0.3'
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'K. Brandenburg, H. Putz, DIAMOND--Crystal and Molecular Structure Visualization, version  4.5, Crystal Impact GbR, Bonn, 2017'
_computing_publication_material  'PLATON (Spek, 2020)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0815P)²+11.2828P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18535
_refine_ls_number_parameters     704
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.1144
_refine_ls_R_factor_gt           0.0647
_refine_ls_wR_factor_ref         0.1792
_refine_ls_wR_factor_gt          0.1632
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.003
_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_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
O1 O 0.0975(2) 0.45334(17) 0.27194(12) 0.0286(9) Uani 1 1 d . . . . .
O13 O 0.1056(3) 0.4761(3) 0.19799(14) 0.0667(15) Uani 1 1 d . . . . .
O14 O 0.4489(2) 0.09371(18) 0.22538(13) 0.0340(9) Uani 1 1 d . . . . .
O15 O 0.4265(2) 0.13608(17) 0.15276(13) 0.0361(9) Uani 1 1 d . . . . .
O16 O 0.8113(3) 0.5495(2) 0.21259(17) 0.0577(13) Uani 1 1 d . . . . .
O17A O 0.7086(7) 0.6190(4) 0.2137(6) 0.090(5) Uani 0.63(2) 1 d D U P A 1
O17B O 0.6926(7) 0.5970(8) 0.1817(5) 0.054(6) Uani 0.37(2) 1 d D U P A 2
O18 O 0.6814(3) 0.44698(18) 0.50733(12) 0.0386(10) Uani 1 1 d D . . . .
O19 O 0.7362(3) 0.3519(2) 0.50431(14) 0.0589(13) Uani 1 1 d . . . . .
C29 C 0.1398(3) 0.4579(3) 0.2385(2) 0.0328(13) Uani 1 1 d . . . . .
C30 C 0.2342(3) 0.4360(3) 0.25019(18) 0.0311(13) Uani 1 1 d . . . . .
C31 C 0.2862(4) 0.4432(3) 0.21665(19) 0.0410(16) Uani 1 1 d . . . . .
H31 H 0.261510 0.459085 0.185619 0.049 Uiso 1 1 calc R U . . .
C32 C 0.3726(4) 0.4274(3) 0.22859(19) 0.0332(14) Uani 1 1 d . . . . .
H32 H 0.406932 0.431917 0.205075 0.040 Uiso 1 1 calc R U . . .
C33 C 0.4124(3) 0.4053(2) 0.27313(19) 0.0268(12) Uani 1 1 d . . . . .
C34 C 0.5046(3) 0.3192(2) 0.26265(17) 0.0245(12) Uani 1 1 d . . . . .
C35 C 0.4870(3) 0.2690(3) 0.28937(18) 0.0284(13) Uani 1 1 d . . . . .
H35 H 0.486027 0.274591 0.322265 0.034 Uiso 1 1 calc R U . . .
C36 C 0.4707(3) 0.2109(2) 0.26907(18) 0.0280(12) Uani 1 1 d . . . . .
H36 H 0.459949 0.176816 0.288031 0.034 Uiso 1 1 calc R U . . .
C37 C 0.4703(3) 0.2027(2) 0.22057(18) 0.0254(12) Uani 1 1 d . . . . .
C38 C 0.4466(3) 0.1402(3) 0.19816(19) 0.0315(14) Uani 1 1 d . . . . .
C39 C 0.4856(4) 0.2537(3) 0.19339(19) 0.0348(14) Uani 1 1 d . . . . .
H39 H 0.482664 0.249262 0.159975 0.042 Uiso 1 1 calc R U . . .
C40 C 0.5047(4) 0.3097(3) 0.21489(18) 0.0338(14) Uani 1 1 d . . . . .
H40 H 0.518592 0.343403 0.196429 0.041 Uiso 1 1 calc R U . . .
C41 C 0.5678(3) 0.4307(2) 0.26303(17) 0.0268(12) Uani 1 1 d . . . . .
C42 C 0.5466(4) 0.4934(3) 0.25906(19) 0.0337(14) Uani 1 1 d . . . . .
H42 H 0.494528 0.507259 0.267860 0.040 Uiso 1 1 calc R U . . .
C43 C 0.6001(4) 0.5364(3) 0.2424(2) 0.0405(15) Uani 1 1 d . . . . .
H43 H 0.583050 0.578617 0.238832 0.049 Uiso 1 1 calc R U . . .
C44 C 0.6786(3) 0.5172(3) 0.2311(2) 0.0381(15) Uani 1 1 d D . . . .
C45 C 0.7349(4) 0.5626(3) 0.2148(3) 0.077(3) Uani 1 1 d D . . . .
C46 C 0.6998(4) 0.4537(3) 0.2355(2) 0.0469(17) Uani 1 1 d . . . . .
H46 H 0.752251 0.439411 0.227353 0.056 Uiso 1 1 calc R U . . .
C47 C 0.6458(3) 0.4120(3) 0.25139(19) 0.0337(14) Uani 1 1 d . . . . .
H47 H 0.662106 0.369543 0.254467 0.040 Uiso 1 1 calc R U . . .
C48 C 0.5529(3) 0.3858(2) 0.33843(18) 0.0279(13) Uani 1 1 d . . . . .
C49 C 0.5309(3) 0.4300(2) 0.36939(18) 0.0269(12) Uani 1 1 d . . . . .
H49 H 0.484489 0.458315 0.357961 0.032 Uiso 1 1 calc R U . . .
C50 C 0.5765(3) 0.4328(3) 0.41705(19) 0.0318(13) Uani 1 1 d . . . . .
H50 H 0.559955 0.462945 0.437705 0.038 Uiso 1 1 calc R U . . .
C51 C 0.6441(3) 0.3937(3) 0.43483(18) 0.0298(13) Uani 1 1 d . . . . .
C52 C 0.6914(4) 0.3961(3) 0.4857(2) 0.0384(15) Uani 1 1 d D . . . .
C53 C 0.6676(3) 0.3484(3) 0.40376(19) 0.0334(14) Uani 1 1 d . . . . .
H53 H 0.713320 0.319681 0.415454 0.040 Uiso 1 1 calc R U . . .
C54 C 0.6230(3) 0.3465(3) 0.35631(18) 0.0318(13) Uani 1 1 d . . . . .
H54 H 0.640773 0.317484 0.335275 0.038 Uiso 1 1 calc R U . . .
C55 C 0.3580(3) 0.3941(2) 0.30566(18) 0.0260(12) Uani 1 1 d . . . . .
H55 H 0.381156 0.374679 0.335586 0.031 Uiso 1 1 calc R U . . .
C56 C 0.2700(3) 0.4116(3) 0.29369(18) 0.0319(13) Uani 1 1 d . . . . .
H56 H 0.234423 0.406217 0.316520 0.038 Uiso 1 1 calc R U . . .
C200 C 0.5092(3) 0.3854(3) 0.28435(17) 0.0272(13) Uani 1 1 d . . . . .
O2 O 0.5417(2) -0.01046(16) 0.18743(12) 0.0280(8) Uani 1 1 d . U . . .
O3 O 0.6263(2) 0.09060(16) -0.12658(12) 0.0298(9) Uani 1 1 d . . . . .
O4 O 0.5711(3) 0.1839(2) -0.11618(14) 0.0586(13) Uani 1 1 d . . . . .
O5 O 0.6210(2) -0.08593(19) 0.16430(13) 0.0372(10) Uani 1 1 d . . . . .
O6 O 0.9139(2) 0.40091(16) 0.22253(12) 0.0309(9) Uani 1 1 d . . . . .
O7 O 0.8992(3) 0.44162(19) 0.14987(13) 0.0546(13) Uani 1 1 d . . . . .
O10 O 1.2375(2) 0.06038(19) 0.17394(12) 0.0372(10) Uani 1 1 d . . . . .
O11 O 1.2319(2) 0.05151(19) 0.09657(12) 0.0368(10) Uani 1 1 d . . . . .
C1 C 0.6216(3) 0.1372(3) -0.10142(19) 0.0320(13) Uani 1 1 d . . . . .
C2 C 0.6059(3) -0.0304(3) 0.16946(16) 0.0231(12) Uani 1 1 d . U . . .
C3 C 0.6642(3) 0.0170(2) 0.15384(16) 0.0200(11) Uani 1 1 d . . . . .
C4 C 0.6426(3) 0.0790(3) 0.14857(19) 0.0330(14) Uani 1 1 d . . . . .
H4 H 0.589892 0.093104 0.156491 0.040 Uiso 1 1 calc R U . . .
C5 C 0.6962(3) 0.1215(3) 0.13195(19) 0.0294(13) Uani 1 1 d . . . . .
H5 H 0.679192 0.163731 0.128409 0.035 Uiso 1 1 calc R U . . .
C6 C 0.7733(3) 0.1030(2) 0.12063(16) 0.0206(11) Uani 1 1 d . . . . .
C7 C 0.7782(3) 0.1474(2) 0.04283(17) 0.0219(12) Uani 1 1 d . . . . .
C8 C 0.7838(4) 0.0971(3) 0.01331(19) 0.0351(14) Uani 1 1 d . U . . .
H8 H 0.823540 0.064493 0.025090 0.042 Uiso 1 1 calc R U . . .
C9 C 0.7332(4) 0.0931(3) -0.03262(19) 0.0338(14) Uani 1 1 d . U . . .
H9 H 0.737175 0.057356 -0.051464 0.041 Uiso 1 1 calc R U . . .
C10 C 0.6766(3) 0.1407(2) -0.05160(17) 0.0235(11) Uani 1 1 d . U . . .
C11 C 0.6703(4) 0.1913(3) -0.0211(2) 0.0509(17) Uani 1 1 d . U . . .
H11 H 0.631602 0.224539 -0.032483 0.061 Uiso 1 1 calc R U . . .
C12 C 0.7198(4) 0.1926(3) 0.02491(18) 0.0384(15) Uani 1 1 d . U . . .
H12 H 0.712885 0.226507 0.045012 0.046 Uiso 1 1 calc R U . . .
C13 C 0.8391(3) 0.2131(2) 0.11708(17) 0.0229(12) Uani 1 1 d . . . . .
C14 C 0.8318(4) 0.2265(3) 0.16373(19) 0.0357(14) Uani 1 1 d . . . . .
H14 H 0.814386 0.195015 0.183012 0.043 Uiso 1 1 calc R U . . .
C15 C 0.8500(4) 0.2864(3) 0.18236(19) 0.0332(14) Uani 1 1 d . . . . .
H15 H 0.845419 0.294797 0.214389 0.040 Uiso 1 1 calc R U . . .
C16 C 0.8740(3) 0.3324(3) 0.15557(18) 0.0282(13) Uani 1 1 d . . . . .
C17 C 0.8972(3) 0.3955(3) 0.1766(2) 0.0339(14) Uani 1 1 d . . . . .
C18 C 0.8821(4) 0.3195(3) 0.1090(2) 0.0387(15) Uani 1 1 d . . . . .
H18 H 0.898978 0.351153 0.089786 0.046 Uiso 1 1 calc R U . . .
C19 C 0.8653(4) 0.2599(3) 0.09074(19) 0.0363(14) Uani 1 1 d . . . . .
H19 H 0.872104 0.251429 0.059103 0.044 Uiso 1 1 calc R U . . .
C20 C 0.9262(3) 0.1258(2) 0.10450(17) 0.0246(12) Uani 1 1 d . . . . .
C21 C 0.9716(4) 0.1230(3) 0.0674(2) 0.0506(19) Uani 1 1 d . . . . .
H21 H 0.942226 0.132768 0.035536 0.061 Uiso 1 1 calc R U . . .
C22 C 1.0579(4) 0.1064(4) 0.0768(2) 0.068(2) Uani 1 1 d . . . . .
H22 H 1.088527 0.108279 0.051427 0.082 Uiso 1 1 calc R U . . .
C23 C 1.1026(3) 0.0872(3) 0.12130(18) 0.0282(13) Uani 1 1 d . . . . .
C24 C 1.0595(3) 0.0921(3) 0.15810(19) 0.0359(14) Uani 1 1 d . . . . .
H24 H 1.089085 0.082239 0.189930 0.043 Uiso 1 1 calc R U . . .
C25 C 0.9724(3) 0.1114(3) 0.1489(2) 0.0378(15) Uani 1 1 d . . . . .
H25 H 0.944116 0.114695 0.175143 0.045 Uiso 1 1 calc R U . . .
C26 C 0.7963(3) 0.0415(3) 0.12658(19) 0.0354(14) Uani 1 1 d . . . . .
H26 H 0.850113 0.028182 0.119562 0.043 Uiso 1 1 calc R U . . .
C27 C 0.7432(3) -0.0018(3) 0.14250(19) 0.0315(13) Uani 1 1 d . . . . .
H27 H 0.760449 -0.044057 0.145704 0.038 Uiso 1 1 calc R U . . .
C28 C 1.1964(3) 0.0660(3) 0.13169(19) 0.0303(13) Uani 1 1 d . . . . .
C100 C 0.8296(3) 0.1483(2) 0.09675(17) 0.0234(12) Uani 1 1 d . . . . .
Sr1 Sr 0.53746(3) 0.01702(2) 0.27926(2) 0.02714(14) Uani 1 1 d . . . . .
Sr2 Sr 0.38262(3) 0.02094(2) 0.15036(2) 0.02205(13) Uani 1 1 d . . . . .
Sr3 Sr 0.00336(3) 0.36582(2) 0.30076(2) 0.03144(15) 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
O1 C29 1.278(6) . ?
O1 Sr2 2.617(3) 2 ?
O1 Sr3 2.633(4) . ?
O1 Sr1 2.672(3) 2 ?
O13 C29 1.228(6) . ?
O13 Sr1 2.611(4) 2 ?
O14 C38 1.265(7) . ?
O14 Sr1 2.470(4) . ?
O14 Sr2 2.677(4) . ?
O15 C38 1.269(6) . ?
O15 Sr2 2.576(4) . ?
O16 C45 1.241(7) . ?
O17A C45 1.282(5) . ?
O17B C45 1.270(5) . ?
O18 C52 1.286(4) . ?
O19 C52 1.234(6) . ?
C29 C30 1.516(7) . ?
C29 Sr1 2.990(5) 2 ?
C30 C56 1.353(7) . ?
C30 C31 1.391(7) . ?
C31 C32 1.362(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.375(7) . ?
C32 H32 0.9500 . ?
C33 C55 1.409(7) . ?
C33 C200 1.537(7) . ?
C34 C40 1.379(7) . ?
C34 C35 1.387(7) . ?
C34 C200 1.554(7) . ?
C35 C36 1.381(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.394(7) . ?
C36 H36 0.9500 . ?
C37 C39 1.398(8) . ?
C37 C38 1.505(7) . ?
C38 Sr2 2.983(6) . ?
C39 C40 1.360(7) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C47 1.389(7) . ?
C41 C42 1.393(7) . ?
C41 C200 1.551(7) . ?
C42 C43 1.399(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.397(8) . ?
C43 H43 0.9500 . ?
C44 C46 1.410(8) . ?
C44 C45 1.458(4) . ?
C46 C47 1.376(8) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.394(7) . ?
C48 C54 1.392(7) . ?
C48 C200 1.547(7) . ?
C49 C50 1.394(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.361(7) . ?
C50 H50 0.9500 . ?
C51 C53 1.422(7) . ?
C51 C52 1.482(7) . ?
C53 C54 1.383(7) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.395(7) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
O2 C2 1.294(6) . ?
O2 Sr2 2.572(3) . ?
O2 Sr1 2.702(3) . ?
O3 C1 1.248(6) . ?
O4 C1 1.293(7) . ?
O5 C2 1.238(6) . ?
O6 C17 1.287(6) . ?
O7 C17 1.259(7) . ?
O10 C28 1.244(6) . ?
O11 C28 1.285(6) . ?
C1 C10 1.496(7) . ?
C2 C3 1.499(7) . ?
C3 C4 1.382(7) . ?
C3 C27 1.402(7) . ?
C4 C5 1.391(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.372(7) . ?
C5 H5 0.9500 . ?
C6 C26 1.377(8) . ?
C6 C100 1.567(7) . ?
C7 C12 1.358(7) . ?
C7 C8 1.390(7) . ?
C7 C100 1.575(7) . ?
C8 C9 1.379(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.388(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.413(8) . ?
C11 C12 1.372(7) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C19 1.375(7) . ?
C13 C14 1.392(7) . ?
C13 C100 1.509(7) . ?
C14 C15 1.404(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.355(7) . ?
C15 H15 0.9500 . ?
C16 C18 1.390(7) . ?
C16 C17 1.501(8) . ?
C18 C19 1.391(7) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C25 1.353(7) . ?
C20 C21 1.397(7) . ?
C20 C100 1.555(7) . ?
C21 C22 1.364(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.376(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.368(7) . ?
C23 C28 1.501(7) . ?
C24 C25 1.393(7) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.389(8) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
Sr1 Sr2 3.9428(6) . ?

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
C29 O1 Sr2 127.2(3) . 2 ?
C29 O1 Sr3 134.7(3) . . ?
Sr2 O1 Sr3 96.17(11) 2 . ?
C29 O1 Sr1 91.4(3) . 2 ?
Sr2 O1 Sr1 96.41(11) 2 2 ?
Sr3 O1 Sr1 96.47(11) . 2 ?
C29 O13 Sr1 95.5(3) . 2 ?
C38 O14 Sr1 148.4(3) . . ?
C38 O14 Sr2 91.1(3) . . ?
Sr1 O14 Sr2 99.91(13) . . ?
C38 O15 Sr2 95.7(3) . . ?
C45 O16 Sr1 170.9(5) . 2_655 ?
O13 C29 O1 122.6(5) . . ?
O13 C29 C30 120.8(5) . . ?
O1 C29 C30 116.5(5) . . ?
O13 C29 Sr1 60.4(3) . 2 ?
O1 C29 Sr1 63.3(3) . 2 ?
C30 C29 Sr1 172.6(4) . 2 ?
C56 C30 C31 119.3(5) . . ?
C56 C30 C29 120.9(5) . . ?
C31 C30 C29 119.8(5) . . ?
C32 C31 C30 119.5(5) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C31 C32 C33 122.9(5) . . ?
C31 C32 H32 118.5 . . ?
C33 C32 H32 118.5 . . ?
C32 C33 C55 116.9(5) . . ?
C32 C33 C200 121.2(5) . . ?
C55 C33 C200 121.4(4) . . ?
C40 C34 C35 118.1(5) . . ?
C40 C34 C200 121.3(5) . . ?
C35 C34 C200 119.9(4) . . ?
C36 C35 C34 121.3(5) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C35 C36 C37 119.6(5) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C36 C37 C39 119.1(5) . . ?
C36 C37 C38 119.0(5) . . ?
C39 C37 C38 121.8(5) . . ?
O14 C38 O15 122.7(5) . . ?
O14 C38 C37 118.6(5) . . ?
O15 C38 C37 118.7(5) . . ?
O14 C38 Sr2 63.8(3) . . ?
O15 C38 Sr2 59.2(3) . . ?
C37 C38 Sr2 174.6(3) . . ?
C40 C39 C37 119.9(5) . . ?
C40 C39 H39 120.1 . . ?
C37 C39 H39 120.1 . . ?
C39 C40 C34 122.0(5) . . ?
C39 C40 H40 119.0 . . ?
C34 C40 H40 119.0 . . ?
C47 C41 C42 117.9(5) . . ?
C47 C41 C200 122.2(5) . . ?
C42 C41 C200 119.6(5) . . ?
C41 C42 C43 121.6(5) . . ?
C41 C42 H42 119.2 . . ?
C43 C42 H42 119.2 . . ?
C44 C43 C42 120.0(6) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C46 117.9(5) . . ?
C43 C44 C45 119.6(6) . . ?
C46 C44 C45 122.5(5) . . ?
O16 C45 O17B 116.5(8) . . ?
O16 C45 O17A 121.4(7) . . ?
O16 C45 C44 121.0(5) . . ?
O17B C45 C44 112.2(8) . . ?
O17A C45 C44 115.8(7) . . ?
C47 C46 C44 121.2(5) . . ?
C47 C46 H46 119.4 . . ?
C44 C46 H46 119.4 . . ?
C46 C47 C41 121.3(6) . . ?
C46 C47 H47 119.3 . . ?
C41 C47 H47 119.3 . . ?
C49 C48 C54 117.9(5) . . ?
C49 C48 C200 121.4(5) . . ?
C54 C48 C200 120.3(5) . . ?
C48 C49 C50 120.3(5) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 H49 119.8 . . ?
C51 C50 C49 121.9(5) . . ?
C51 C50 H50 119.1 . . ?
C49 C50 H50 119.1 . . ?
C50 C51 C53 118.6(5) . . ?
C50 C51 C52 121.8(5) . . ?
C53 C51 C52 119.6(5) . . ?
O19 C52 O18 124.8(5) . . ?
O19 C52 C51 120.8(5) . . ?
O18 C52 C51 114.4(5) . . ?
C54 C53 C51 119.2(5) . . ?
C54 C53 H53 120.4 . . ?
C51 C53 H53 120.4 . . ?
C53 C54 C48 122.1(5) . . ?
C53 C54 H54 119.0 . . ?
C48 C54 H54 119.0 . . ?
C56 C55 C33 119.7(5) . . ?
C56 C55 H55 120.2 . . ?
C33 C55 H55 120.2 . . ?
C30 C56 C55 121.3(5) . . ?
C30 C56 H56 119.4 . . ?
C55 C56 H56 119.4 . . ?
C33 C200 C48 114.1(4) . . ?
C33 C200 C41 112.3(4) . . ?
C48 C200 C41 102.6(4) . . ?
C33 C200 C34 102.5(4) . . ?
C48 C200 C34 112.0(4) . . ?
C41 C200 C34 113.8(4) . . ?
C2 O2 Sr2 133.3(3) . . ?
C2 O2 Sr1 129.9(3) . . ?
Sr2 O2 Sr1 96.73(11) . . ?
C2 O2 Sr3 88.1(3) . 2_545 ?
Sr2 O2 Sr3 93.18(10) . 2_545 ?
Sr1 O2 Sr3 91.90(10) . 2_545 ?
C1 O3 Sr2 158.0(3) . 3_655 ?
C1 O3 Sr3 92.3(3) . 4_665 ?
Sr2 O3 Sr3 98.04(11) 3_655 4_665 ?
C1 O4 Sr3 94.2(3) . 4_665 ?
C2 O5 Sr3 99.5(3) . 2_545 ?
C17 O6 Sr3 147.1(3) . 1_655 ?
C17 O6 Sr1 93.6(3) . 2_655 ?
Sr3 O6 Sr1 101.55(12) 1_655 2_655 ?
C17 O7 Sr1 94.5(3) . 2_655 ?
C28 O10 Sr2 94.4(3) . 1_655 ?
C28 O11 Sr2 95.1(3) . 1_655 ?
O3 C1 O4 123.3(5) . . ?
O3 C1 C10 119.6(5) . . ?
O4 C1 C10 117.0(5) . . ?
O3 C1 Sr3 63.1(3) . 4_665 ?
O4 C1 Sr3 60.3(3) . 4_665 ?
C10 C1 Sr3 176.7(4) . 4_665 ?
O5 C2 O2 123.6(5) . . ?
O5 C2 C3 118.7(5) . . ?
O2 C2 C3 117.6(5) . . ?
O5 C2 Sr3 56.8(3) . 2_545 ?
O2 C2 Sr3 66.8(3) . 2_545 ?
C3 C2 Sr3 175.6(4) . 2_545 ?
C4 C3 C27 117.4(5) . . ?
C4 C3 C2 123.0(4) . . ?
C27 C3 C2 119.6(5) . . ?
C3 C4 C5 121.7(5) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C6 C5 C4 120.8(5) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C26 118.1(5) . . ?
C5 C6 C100 121.6(5) . . ?
C26 C6 C100 120.0(4) . . ?
C12 C7 C8 117.3(5) . . ?
C12 C7 C100 121.2(4) . . ?
C8 C7 C100 121.1(4) . . ?
C9 C8 C7 121.8(5) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C8 C9 C10 120.7(5) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C11 117.1(5) . . ?
C9 C10 C1 121.3(5) . . ?
C11 C10 C1 121.5(5) . . ?
C12 C11 C10 120.5(5) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C7 C12 C11 122.6(5) . . ?
C7 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
C19 C13 C14 117.8(5) . . ?
C19 C13 C100 119.2(4) . . ?
C14 C13 C100 122.6(5) . . ?
C13 C14 C15 120.1(5) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 121.3(5) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C18 119.1(5) . . ?
C15 C16 C17 120.8(5) . . ?
C18 C16 C17 120.0(5) . . ?
O7 C17 O6 121.3(5) . . ?
O7 C17 C16 120.8(5) . . ?
O6 C17 C16 117.9(5) . . ?
O7 C17 Sr1 60.7(3) . 2_655 ?
O6 C17 Sr1 61.0(3) . 2_655 ?
C16 C17 Sr1 174.2(4) . 2_655 ?
C16 C18 C19 119.7(5) . . ?
C16 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C13 C19 C18 122.0(5) . . ?
C13 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
C25 C20 C21 116.5(5) . . ?
C25 C20 C100 120.6(5) . . ?
C21 C20 C100 122.8(4) . . ?
C22 C21 C20 120.3(5) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 122.8(6) . . ?
C21 C22 H22 118.6 . . ?
C23 C22 H22 118.6 . . ?
C24 C23 C22 116.8(5) . . ?
C24 C23 C28 119.5(4) . . ?
C22 C23 C28 123.5(5) . . ?
C23 C24 C25 120.1(5) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C20 C25 C24 123.1(5) . . ?
C20 C25 H25 118.5 . . ?
C24 C25 H25 118.5 . . ?
C6 C26 C27 122.1(5) . . ?
C6 C26 H26 118.9 . . ?
C27 C26 H26 118.9 . . ?
C26 C27 C3 119.9(5) . . ?
C26 C27 H27 120.1 . . ?
C3 C27 H27 120.1 . . ?
O10 C28 O11 120.9(5) . . ?
O10 C28 C23 119.9(5) . . ?
O11 C28 C23 119.2(4) . . ?
O10 C28 Sr2 61.2(3) . 1_655 ?
O11 C28 Sr2 59.7(2) . 1_655 ?
C23 C28 Sr2 178.4(4) . 1_655 ?
C13 C100 C20 102.9(4) . . ?
C13 C100 C6 115.4(4) . . ?
C20 C100 C6 111.2(4) . . ?
C13 C100 C7 111.9(4) . . ?
C20 C100 C7 114.1(4) . . ?
C6 C100 C7 101.7(4) . . ?
O16 Sr1 O14 105.55(15) 2_645 . ?
O16 Sr1 O13 160.27(15) 2_645 2_545 ?
O14 Sr1 O13 89.29(15) . 2_545 ?
O16 Sr1 O7 84.75(16) 2_645 2_645 ?
O14 Sr1 O7 164.82(14) . 2_645 ?
O13 Sr1 O7 78.37(16) 2_545 2_645 ?
O16 Sr1 O6 89.92(13) 2_645 2_645 ?
O14 Sr1 O6 138.94(11) . 2_645 ?
O13 Sr1 O6 87.06(15) 2_545 2_645 ?
O7 Sr1 O6 50.08(11) 2_645 2_645 ?
O16 Sr1 O1 146.91(13) 2_645 2_545 ?
O14 Sr1 O1 74.64(12) . 2_545 ?
O13 Sr1 O1 49.15(11) 2_545 2_545 ?
O7 Sr1 O1 102.97(13) 2_645 2_545 ?
O6 Sr1 O1 72.24(11) 2_645 2_545 ?
O16 Sr1 O2 85.93(13) 2_645 . ?
O14 Sr1 O2 70.79(11) . . ?
O13 Sr1 O2 111.64(11) 2_545 . ?
O7 Sr1 O2 121.90(12) 2_645 . ?
O6 Sr1 O2 72.74(10) 2_645 . ?
O1 Sr1 O2 62.50(10) 2_545 . ?
O16 Sr1 C29 170.41(15) 2_645 2_545 ?
O14 Sr1 C29 78.89(14) . 2_545 ?
O13 Sr1 C29 24.13(13) 2_545 2_545 ?
O7 Sr1 C29 92.69(15) 2_645 2_545 ?
O6 Sr1 C29 81.39(14) 2_645 2_545 ?
O1 Sr1 C29 25.29(12) 2_545 2_545 ?
O2 Sr1 C29 87.60(13) . 2_545 ?
O16 Sr1 C17 88.70(16) 2_645 2_645 ?
O14 Sr1 C17 160.73(14) . 2_645 ?
O13 Sr1 C17 80.26(16) 2_545 2_645 ?
O7 Sr1 C17 24.79(13) 2_645 2_645 ?
O6 Sr1 C17 25.40(13) 2_645 2_645 ?
O1 Sr1 C17 86.33(13) 2_545 2_645 ?
O2 Sr1 C17 97.96(14) . 2_645 ?
C29 Sr1 C17 85.18(15) 2_545 2_645 ?
O16 Sr1 Sr2 118.10(11) 2_645 . ?
O14 Sr1 Sr2 41.98(8) . . ?
O13 Sr1 Sr2 81.63(9) 2_545 . ?
O7 Sr1 Sr2 141.95(10) 2_645 . ?
O6 Sr1 Sr2 97.12(7) 2_645 . ?
O1 Sr1 Sr2 41.27(7) 2_545 . ?
O2 Sr1 Sr2 40.37(7) . . ?
C29 Sr1 Sr2 59.52(11) 2_545 . ?
C17 Sr1 Sr2 119.75(11) 2_645 . ?
O16 Sr1 Sr3 109.04(10) 2_645 2_545 ?
O14 Sr1 Sr3 101.25(8) . 2_545 ?
O13 Sr1 Sr3 79.92(11) 2_545 2_545 ?
O7 Sr1 Sr3 85.40(9) 2_645 2_545 ?
O6 Sr1 Sr3 37.93(7) 2_645 2_545 ?
O1 Sr1 Sr3 41.40(8) 2_545 2_545 ?
O2 Sr1 Sr3 45.05(7) . 2_545 ?
C29 Sr1 Sr3 61.48(11) 2_545 2_545 ?
C17 Sr1 Sr3 61.14(11) 2_645 2_545 ?
Sr2 Sr1 Sr3 59.283(12) . 2_545 ?
O3 Sr2 O2 81.37(11) 3_655 . ?
O3 Sr2 O15 159.51(12) 3_655 . ?
O2 Sr2 O15 90.91(11) . . ?
O3 Sr2 O11 95.39(12) 3_655 1_455 ?
O2 Sr2 O11 168.45(11) . 1_455 ?
O15 Sr2 O11 88.41(12) . 1_455 ?
O3 Sr2 O1 71.46(11) 3_655 2_545 ?
O2 Sr2 O1 64.99(10) . 2_545 ?
O15 Sr2 O1 122.26(11) . 2_545 ?
O11 Sr2 O1 124.61(11) 1_455 2_545 ?
O3 Sr2 O10 112.31(12) 3_655 1_455 ?
O2 Sr2 O10 141.81(11) . 1_455 ?
O15 Sr2 O10 85.40(12) . 1_455 ?
O11 Sr2 O10 49.61(10) 1_455 1_455 ?
O1 Sr2 O10 85.12(11) 2_545 1_455 ?
O3 Sr2 O14 140.58(11) 3_655 . ?
O2 Sr2 O14 69.74(11) . . ?
O15 Sr2 O14 50.04(11) . . ?
O11 Sr2 O14 117.84(11) 1_455 . ?
O1 Sr2 O14 72.24(11) 2_545 . ?
O10 Sr2 O14 79.13(11) 1_455 . ?
O3 Sr2 C38 161.80(13) 3_655 . ?
O2 Sr2 C38 80.87(13) . . ?
O15 Sr2 C38 25.04(13) . . ?
O11 Sr2 C38 102.81(13) 1_455 . ?
O1 Sr2 C38 97.31(14) 2_545 . ?
O10 Sr2 C38 79.97(13) 1_455 . ?
O14 Sr2 C38 25.08(12) . . ?
O3 Sr2 C28 105.59(14) 3_655 1_455 ?
O2 Sr2 C28 166.09(13) . 1_455 ?
O15 Sr2 C28 86.22(14) . 1_455 ?
O11 Sr2 C28 25.22(12) 1_455 1_455 ?
O1 Sr2 C28 105.30(12) 2_545 1_455 ?
O10 Sr2 C28 24.39(12) 1_455 1_455 ?
O14 Sr2 C28 98.28(13) . 1_455 ?
C38 Sr2 C28 91.00(14) . 1_455 ?
O3 Sr2 Sr3 42.68(8) 3_655 2_545 ?
O2 Sr2 Sr3 45.72(8) . 2_545 ?
O15 Sr2 Sr3 136.06(8) . 2_545 ?
O11 Sr2 Sr3 135.44(9) 1_455 2_545 ?
O1 Sr2 Sr3 42.07(8) 2_545 2_545 ?
O10 Sr2 Sr3 122.38(9) 1_455 2_545 ?
O14 Sr2 Sr3 98.63(8) . 2_545 ?
C38 Sr2 Sr3 119.67(10) . 2_545 ?
C28 Sr2 Sr3 133.64(11) 1_455 2_545 ?
O3 Sr2 Sr1 102.70(8) 3_655 . ?
O2 Sr2 Sr1 42.90(8) . . ?
O15 Sr2 Sr1 83.69(8) . . ?
O11 Sr2 Sr1 148.23(8) 1_455 . ?
O1 Sr2 Sr1 42.33(7) 2_545 . ?
O10 Sr2 Sr1 98.97(7) 1_455 . ?
O14 Sr2 Sr1 38.11(8) . . ?
C38 Sr2 Sr1 60.96(11) . . ?
C28 Sr2 Sr1 123.20(10) 1_455 . ?
Sr3 Sr2 Sr1 60.533(12) 2_545 . ?
O6 Sr3 O5 84.29(12) 1_455 2 ?
O6 Sr3 O4 169.00(13) 1_455 4_566 ?
O5 Sr3 O4 90.35(14) 2 4_566 ?
O6 Sr3 O1 75.14(11) 1_455 . ?
O5 Sr3 O1 110.36(11) 2 . ?
O4 Sr3 O1 115.80(12) 4_566 . ?
O6 Sr3 O3 139.48(11) 1_455 4_566 ?
O5 Sr3 O3 91.85(11) 2 4_566 ?
O4 Sr3 O3 50.07(12) 4_566 4_566 ?
O1 Sr3 O3 68.53(10) . 4_566 ?
O6 Sr3 O2 73.14(10) 1_455 2 ?
O5 Sr3 O2 48.73(11) 2 2 ?
O4 Sr3 O2 110.25(12) 4_566 2 ?
O1 Sr3 O2 61.63(10) . 2 ?
O3 Sr3 O2 74.22(10) 4_566 2 ?
O6 Sr3 C1 163.40(14) 1_455 4_566 ?
O5 Sr3 C1 90.71(13) 2 4_566 ?
O4 Sr3 C1 25.49(14) 4_566 4_566 ?
O1 Sr3 C1 91.93(13) . 4_566 ?
O3 Sr3 C1 24.59(12) 4_566 4_566 ?
O2 Sr3 C1 91.66(13) 2 4_566 ?
O6 Sr3 C2 77.66(12) 1_455 2 ?
O5 Sr3 C2 23.62(12) 2 2 ?
O4 Sr3 C2 100.99(14) 4_566 2 ?
O1 Sr3 C2 86.74(13) . 2 ?
O3 Sr3 C2 82.88(11) 4_566 2 ?
O2 Sr3 C2 25.11(12) 2 2 ?
C1 Sr3 C2 91.46(13) 4_566 2 ?
O6 Sr3 Sr2 100.60(8) 1_455 2 ?
O5 Sr3 Sr2 80.75(9) 2 2 ?
O4 Sr3 Sr2 87.96(9) 4_566 2 ?
O1 Sr3 Sr2 41.76(7) . 2 ?
O3 Sr3 Sr2 39.28(7) 4_566 2 ?
O2 Sr3 Sr2 41.09(7) 2 2 ?
C1 Sr3 Sr2 62.91(11) 4_566 2 ?
C2 Sr3 Sr2 60.59(9) 2 2 ?
O6 Sr3 Sr1 40.51(8) 1_455 2 ?
O5 Sr3 Sr1 81.35(9) 2 2 ?
O4 Sr3 Sr1 147.91(9) 4_566 2 ?
O1 Sr3 Sr1 42.14(7) . 2 ?
O3 Sr3 Sr1 99.00(7) 4_566 2 ?
O2 Sr3 Sr1 43.06(7) 2 2 ?
C1 Sr3 Sr1 123.09(11) 4_566 2 ?
C2 Sr3 Sr1 61.57(10) 2 2 ?
Sr2 Sr3 Sr1 60.185(12) 2 2 ?

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
Sr1 O13 C29 O1 12.2(6) 2 . . . ?
Sr1 O13 C29 C30 -171.5(5) 2 . . . ?
Sr2 O1 C29 O13 -111.1(6) 2 . . . ?
Sr3 O1 C29 O13 88.7(7) . . . . ?
Sr1 O1 C29 O13 -11.9(6) 2 . . . ?
Sr2 O1 C29 C30 72.6(6) 2 . . . ?
Sr3 O1 C29 C30 -87.7(6) . . . . ?
Sr1 O1 C29 C30 171.7(4) 2 . . . ?
Sr2 O1 C29 Sr1 -99.2(3) 2 . . 2 ?
Sr3 O1 C29 Sr1 100.6(4) . . . 2 ?
O13 C29 C30 C56 -175.0(6) . . . . ?
O1 C29 C30 C56 1.5(8) . . . . ?
O13 C29 C30 C31 7.7(9) . . . . ?
O1 C29 C30 C31 -175.8(5) . . . . ?
C56 C30 C31 C32 -2.0(9) . . . . ?
C29 C30 C31 C32 175.4(5) . . . . ?
C30 C31 C32 C33 -1.2(9) . . . . ?
C31 C32 C33 C55 5.5(8) . . . . ?
C31 C32 C33 C200 177.3(5) . . . . ?
C40 C34 C35 C36 0.6(7) . . . . ?
C200 C34 C35 C36 171.2(4) . . . . ?
C34 C35 C36 C37 -1.3(8) . . . . ?
C35 C36 C37 C39 -0.5(7) . . . . ?
C35 C36 C37 C38 -176.0(5) . . . . ?
Sr1 O14 C38 O15 104.5(7) . . . . ?
Sr2 O14 C38 O15 -6.6(5) . . . . ?
Sr1 O14 C38 C37 -74.3(8) . . . . ?
Sr2 O14 C38 C37 174.5(4) . . . . ?
Sr1 O14 C38 Sr2 111.1(6) . . . . ?
Sr2 O15 C38 O14 6.9(5) . . . . ?
Sr2 O15 C38 C37 -174.3(4) . . . . ?
C36 C37 C38 O14 -17.1(7) . . . . ?
C39 C37 C38 O14 167.5(5) . . . . ?
C36 C37 C38 O15 164.0(5) . . . . ?
C39 C37 C38 O15 -11.4(7) . . . . ?
C36 C37 C39 C40 3.1(8) . . . . ?
C38 C37 C39 C40 178.4(5) . . . . ?
C37 C39 C40 C34 -3.9(8) . . . . ?
C35 C34 C40 C39 2.1(8) . . . . ?
C200 C34 C40 C39 -168.4(5) . . . . ?
C47 C41 C42 C43 2.0(8) . . . . ?
C200 C41 C42 C43 176.6(5) . . . . ?
C41 C42 C43 C44 -2.5(9) . . . . ?
C42 C43 C44 C46 2.0(9) . . . . ?
C42 C43 C44 C45 -178.6(6) . . . . ?
C43 C44 C45 O16 167.2(7) . . . . ?
C46 C44 C45 O16 -13.5(12) . . . . ?
C43 C44 C45 O17B -49.0(13) . . . . ?
C46 C44 C45 O17B 130.4(11) . . . . ?
C43 C44 C45 O17A 2.4(13) . . . . ?
C46 C44 C45 O17A -178.3(10) . . . . ?
C43 C44 C46 C47 -1.3(9) . . . . ?
C45 C44 C46 C47 179.4(6) . . . . ?
C44 C46 C47 C41 0.9(9) . . . . ?
C42 C41 C47 C46 -1.3(8) . . . . ?
C200 C41 C47 C46 -175.6(5) . . . . ?
C54 C48 C49 C50 -1.9(8) . . . . ?
C200 C48 C49 C50 -174.3(5) . . . . ?
C48 C49 C50 C51 0.8(8) . . . . ?
C49 C50 C51 C53 -0.8(8) . . . . ?
C49 C50 C51 C52 -178.8(5) . . . . ?
C50 C51 C52 O19 161.6(6) . . . . ?
C53 C51 C52 O19 -16.5(8) . . . . ?
C50 C51 C52 O18 -18.7(8) . . . . ?
C53 C51 C52 O18 163.2(5) . . . . ?
C50 C51 C53 C54 1.9(8) . . . . ?
C52 C51 C53 C54 180.0(5) . . . . ?
C51 C53 C54 C48 -3.1(8) . . . . ?
C49 C48 C54 C53 3.1(8) . . . . ?
C200 C48 C54 C53 175.6(5) . . . . ?
C32 C33 C55 C56 -6.7(8) . . . . ?
C200 C33 C55 C56 -178.5(5) . . . . ?
C31 C30 C56 C55 0.6(9) . . . . ?
C29 C30 C56 C55 -176.7(5) . . . . ?
C33 C55 C56 C30 3.9(8) . . . . ?
C32 C33 C200 C48 157.9(5) . . . . ?
C55 C33 C200 C48 -30.7(7) . . . . ?
C32 C33 C200 C41 41.7(7) . . . . ?
C55 C33 C200 C41 -146.9(5) . . . . ?
C32 C33 C200 C34 -80.8(6) . . . . ?
C55 C33 C200 C34 90.6(5) . . . . ?
C49 C48 C200 C33 -35.0(7) . . . . ?
C54 C48 C200 C33 152.8(5) . . . . ?
C49 C48 C200 C41 86.7(6) . . . . ?
C54 C48 C200 C41 -85.5(6) . . . . ?
C49 C48 C200 C34 -150.8(5) . . . . ?
C54 C48 C200 C34 37.0(7) . . . . ?
C47 C41 C200 C33 -153.8(5) . . . . ?
C42 C41 C200 C33 31.9(6) . . . . ?
C47 C41 C200 C48 83.3(6) . . . . ?
C42 C41 C200 C48 -91.0(5) . . . . ?
C47 C41 C200 C34 -37.9(7) . . . . ?
C42 C41 C200 C34 147.8(5) . . . . ?
C40 C34 C200 C33 85.5(5) . . . . ?
C35 C34 C200 C33 -84.8(5) . . . . ?
C40 C34 C200 C48 -151.8(5) . . . . ?
C35 C34 C200 C48 37.9(6) . . . . ?
C40 C34 C200 C41 -36.0(6) . . . . ?
C35 C34 C200 C41 153.8(4) . . . . ?
Sr2 O3 C1 O4 -120.7(8) 3_655 . . . ?
Sr3 O3 C1 O4 -2.3(6) 4_665 . . . ?
Sr2 O3 C1 C10 59.6(11) 3_655 . . . ?
Sr3 O3 C1 C10 177.9(4) 4_665 . . . ?
Sr2 O3 C1 Sr3 -118.3(9) 3_655 . . 4_665 ?
Sr3 O4 C1 O3 2.4(6) 4_665 . . . ?
Sr3 O4 C1 C10 -177.9(4) 4_665 . . . ?
Sr3 O5 C2 O2 -0.9(5) 2_545 . . . ?
Sr3 O5 C2 C3 179.6(3) 2_545 . . . ?
Sr2 O2 C2 O5 -91.8(6) . . . . ?
Sr1 O2 C2 O5 91.7(5) . . . . ?
Sr3 O2 C2 O5 0.8(5) 2_545 . . . ?
Sr2 O2 C2 C3 87.7(5) . . . . ?
Sr1 O2 C2 C3 -88.8(5) . . . . ?
Sr3 O2 C2 C3 -179.7(4) 2_545 . . . ?
Sr2 O2 C2 Sr3 -92.6(4) . . . 2_545 ?
Sr1 O2 C2 Sr3 90.9(3) . . . 2_545 ?
O5 C2 C3 C4 165.9(5) . . . . ?
O2 C2 C3 C4 -13.6(7) . . . . ?
O5 C2 C3 C27 -12.1(7) . . . . ?
O2 C2 C3 C27 168.3(4) . . . . ?
C27 C3 C4 C5 1.0(8) . . . . ?
C2 C3 C4 C5 -177.1(5) . . . . ?
C3 C4 C5 C6 -0.7(8) . . . . ?
C4 C5 C6 C26 -0.5(8) . . . . ?
C4 C5 C6 C100 173.4(4) . . . . ?
C12 C7 C8 C9 0.9(8) . . . . ?
C100 C7 C8 C9 174.0(5) . . . . ?
C7 C8 C9 C10 2.2(9) . . . . ?
C8 C9 C10 C11 -3.1(8) . . . . ?
C8 C9 C10 C1 179.7(5) . . . . ?
O3 C1 C10 C9 0.1(8) . . . . ?
O4 C1 C10 C9 -179.7(5) . . . . ?
O3 C1 C10 C11 -177.0(5) . . . . ?
O4 C1 C10 C11 3.3(8) . . . . ?
C9 C10 C11 C12 1.1(9) . . . . ?
C1 C10 C11 C12 178.2(6) . . . . ?
C8 C7 C12 C11 -3.0(9) . . . . ?
C100 C7 C12 C11 -176.1(6) . . . . ?
C10 C11 C12 C7 2.0(10) . . . . ?
C19 C13 C14 C15 0.6(8) . . . . ?
C100 C13 C14 C15 173.5(5) . . . . ?
C13 C14 C15 C16 0.8(9) . . . . ?
C14 C15 C16 C18 -1.1(8) . . . . ?
C14 C15 C16 C17 -177.2(5) . . . . ?
Sr1 O7 C17 O6 7.4(6) 2_655 . . . ?
Sr1 O7 C17 C16 -173.5(4) 2_655 . . . ?
Sr3 O6 C17 O7 -125.2(6) 1_655 . . . ?
Sr1 O6 C17 O7 -7.4(6) 2_655 . . . ?
Sr3 O6 C17 C16 55.6(8) 1_655 . . . ?
Sr1 O6 C17 C16 173.5(4) 2_655 . . . ?
Sr3 O6 C17 Sr1 -117.9(6) 1_655 . . 2_655 ?
C15 C16 C17 O7 -163.0(5) . . . . ?
C18 C16 C17 O7 20.9(8) . . . . ?
C15 C16 C17 O6 16.1(8) . . . . ?
C18 C16 C17 O6 -159.9(5) . . . . ?
C15 C16 C18 C19 0.2(8) . . . . ?
C17 C16 C18 C19 176.3(5) . . . . ?
C14 C13 C19 C18 -1.5(8) . . . . ?
C100 C13 C19 C18 -174.7(5) . . . . ?
C16 C18 C19 C13 1.2(9) . . . . ?
C25 C20 C21 C22 0.2(10) . . . . ?
C100 C20 C21 C22 176.0(6) . . . . ?
C20 C21 C22 C23 5.2(12) . . . . ?
C21 C22 C23 C24 -7.5(11) . . . . ?
C21 C22 C23 C28 177.1(7) . . . . ?
C22 C23 C24 C25 4.7(9) . . . . ?
C28 C23 C24 C25 -179.7(5) . . . . ?
C21 C20 C25 C24 -2.9(9) . . . . ?
C100 C20 C25 C24 -178.8(5) . . . . ?
C23 C24 C25 C20 0.4(9) . . . . ?
C5 C6 C26 C27 1.4(8) . . . . ?
C100 C6 C26 C27 -172.6(5) . . . . ?
C6 C26 C27 C3 -1.1(8) . . . . ?
C4 C3 C27 C26 -0.1(7) . . . . ?
C2 C3 C27 C26 178.0(4) . . . . ?
Sr2 O10 C28 O11 1.5(6) 1_655 . . . ?
Sr2 O10 C28 C23 178.8(5) 1_655 . . . ?
Sr2 O11 C28 O10 -1.6(6) 1_655 . . . ?
Sr2 O11 C28 C23 -178.8(4) 1_655 . . . ?
C24 C23 C28 O10 -8.8(8) . . . . ?
C22 C23 C28 O10 166.4(6) . . . . ?
C24 C23 C28 O11 168.4(5) . . . . ?
C22 C23 C28 O11 -16.3(9) . . . . ?
C19 C13 C100 C20 76.8(5) . . . . ?
C14 C13 C100 C20 -96.1(5) . . . . ?
C19 C13 C100 C6 -161.9(4) . . . . ?
C14 C13 C100 C6 25.2(7) . . . . ?
C19 C13 C100 C7 -46.2(6) . . . . ?
C14 C13 C100 C7 140.9(5) . . . . ?
C25 C20 C100 C13 72.6(6) . . . . ?
C21 C20 C100 C13 -103.1(6) . . . . ?
C25 C20 C100 C6 -51.5(6) . . . . ?
C21 C20 C100 C6 132.8(6) . . . . ?
C25 C20 C100 C7 -165.8(5) . . . . ?
C21 C20 C100 C7 18.4(7) . . . . ?
C5 C6 C100 C13 42.5(6) . . . . ?
C26 C6 C100 C13 -143.7(5) . . . . ?
C5 C6 C100 C20 159.2(5) . . . . ?
C26 C6 C100 C20 -27.0(6) . . . . ?
C5 C6 C100 C7 -78.9(5) . . . . ?
C26 C6 C100 C7 94.9(5) . . . . ?
C12 C7 C100 C13 -26.1(7) . . . . ?
C8 C7 C100 C13 161.1(5) . . . . ?
C12 C7 C100 C20 -142.5(5) . . . . ?
C8 C7 C100 C20 44.7(6) . . . . ?
C12 C7 C100 C6 97.7(5) . . . . ?
C8 C7 C100 C6 -75.1(5) . . . . ?

_refine_diff_density_max         1.043
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.093



####################################################################### 
# 
# 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_bamtb_sq
_database_code_depnum_ccdc_archive 'CCDC 1978637'
loop_
_audit_author_name
_audit_author_address
'Robert Gyepes'
;Charles University
Czech Republic
;
_audit_update_record             
;
2020-08-20 deposited with the CCDC.	2020-08-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H34 Ba3 O17 [+ solvent]'
_chemical_formula_sum            'C58 H34 Ba3 O17'
_chemical_formula_weight         1414.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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

_cell_length_a                   30.7615(16)
_cell_length_b                   11.9378(6)
_cell_length_c                   25.851(2)
_cell_angle_alpha                90
_cell_angle_beta                 122.4480(10)
_cell_angle_gamma                90
_cell_volume                     8011.0(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5580
_cell_measurement_theta_min      2.6392
_cell_measurement_theta_max      26.6552

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_F_000             2744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    1.507
_shelx_estimated_absorpt_T_min   0.661
_shelx_estimated_absorpt_T_max   0.828
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27811
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.569
_diffrn_reflns_theta_max         27.520
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9208
_reflns_number_gt                6618
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;

_computing_data_collection       'Bruker Instrument Service v2012.12.0.3'
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
'K. Brandenburg, H. Putz, DIAMOND--Crystal and Molecular Structure Visualization, version  4.5, Crystal Impact GbR, Bonn, 2017'
_computing_publication_material  'PLATON (Spek, 2020)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0419P)²+0.3178P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9208
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.0970
_refine_ls_wR_factor_gt          0.0897
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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_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
Ba1 Ba 0.000000 0.93647(3) 0.250000 0.01605(9) Uani 1 2 d S T P . .
Ba2 Ba 0.04236(2) 0.98302(2) 0.11280(2) 0.02405(8) Uani 1 1 d . . . . .
C1 C 0.43921(15) 0.6481(4) 0.57880(17) 0.0274(10) Uani 1 1 d . . . . .
C2 C 0.39769(14) 0.7322(3) 0.56242(16) 0.0203(9) Uani 1 1 d . . . . .
C3 C 0.40323(15) 0.8075(4) 0.60659(16) 0.0246(10) Uani 1 1 d . . . . .
H3 H 0.432065 0.801688 0.647472 0.030 Uiso 1 1 calc R U . . .
C4 C 0.36728(15) 0.8903(4) 0.59156(15) 0.0235(9) Uani 1 1 d . . . . .
H4 H 0.372097 0.942118 0.622120 0.028 Uiso 1 1 calc R U . . .
C5 C 0.32367(14) 0.8999(3) 0.53207(15) 0.0169(8) Uani 1 1 d . . . . .
C6 C 0.31756(14) 0.8226(3) 0.48917(15) 0.0195(9) Uani 1 1 d . . . . .
H6 H 0.287564 0.825063 0.448991 0.023 Uiso 1 1 calc R U . . .
C7 C 0.35472(16) 0.7409(4) 0.50384(16) 0.0253(10) Uani 1 1 d . . . . .
H7 H 0.350447 0.690436 0.473035 0.030 Uiso 1 1 calc R U . . .
C8 C 0.28802(14) 1.0029(3) 0.51758(15) 0.0169(8) Uani 1 1 d . . . . .
C9 C 0.32532(14) 1.1056(3) 0.54045(15) 0.0176(8) Uani 1 1 d . . . . .
C10 C 0.33051(15) 1.1805(3) 0.58398(16) 0.0237(9) Uani 1 1 d . . . . .
H10 H 0.306758 1.178444 0.596762 0.028 Uiso 1 1 calc R U . . .
C11 C 0.36978(17) 1.2585(4) 0.60927(18) 0.0318(11) Uani 1 1 d . . . . .
H11 H 0.372504 1.308827 0.639364 0.038 Uiso 1 1 calc R U . . .
C12 C 0.40496(15) 1.2657(4) 0.59229(17) 0.0276(10) Uani 1 1 d . . . . .
C13 C 0.45042(19) 1.3455(4) 0.6249(2) 0.0404(13) Uani 1 1 d . . . . .
C14 C 0.39854(16) 1.1943(4) 0.54571(17) 0.0275(10) Uani 1 1 d . . . . .
H14 H 0.421144 1.200018 0.531368 0.033 Uiso 1 1 calc R U . . .
C15 C 0.35936(14) 1.1155(4) 0.52041(16) 0.0223(9) Uani 1 1 d . . . . .
H15 H 0.355533 1.067338 0.488959 0.027 Uiso 1 1 calc R U . . .
C16 C 0.24598(14) 1.0091(3) 0.44808(15) 0.0171(8) Uani 1 1 d . . . . .
C17 C 0.24537(14) 1.0897(3) 0.40914(15) 0.0198(9) Uani 1 1 d . . . . .
H17 H 0.271920 1.144417 0.424935 0.024 Uiso 1 1 calc R U . . .
C18 C 0.20654(14) 1.0918(4) 0.34733(16) 0.0230(9) Uani 1 1 d . . . . .
H18 H 0.207374 1.146536 0.321190 0.028 Uiso 1 1 calc R U . . .
C19 C 0.16664(14) 1.0148(3) 0.32352(15) 0.0181(9) Uani 1 1 d . . . . .
C20 C 0.12309(15) 1.0202(4) 0.25722(16) 0.0238(10) Uani 1 1 d . . . . .
C21 C 0.16640(14) 0.9354(4) 0.36234(15) 0.0213(9) Uani 1 1 d . . . . .
H21 H 0.139068 0.882685 0.346761 0.026 Uiso 1 1 calc R U . . .
C22 C 0.20553(14) 0.9321(4) 0.42357(16) 0.0219(9) Uani 1 1 d . . . . .
H22 H 0.204889 0.876372 0.449407 0.026 Uiso 1 1 calc R U . . .
C23 C 0.25941(14) 0.9972(3) 0.55176(16) 0.0199(9) Uani 1 1 d . . . . .
C24 C 0.26958(16) 0.9162(4) 0.59561(17) 0.0272(10) Uani 1 1 d . . . . .
H24 H 0.294644 0.859972 0.605071 0.033 Uiso 1 1 calc R U . . .
C25 C 0.24327(17) 0.9171(4) 0.62559(18) 0.0329(11) Uani 1 1 d . . . . .
H25 H 0.251198 0.861857 0.655876 0.040 Uiso 1 1 calc R U . . .
C26 C 0.20589(15) 0.9961(4) 0.61260(18) 0.0280(10) Uani 1 1 d . . . . .
C27 C 0.17872(16) 0.9969(4) 0.6469(2) 0.0341(11) Uani 1 1 d . . . . .
C28 C 0.19469(15) 1.0770(4) 0.56765(17) 0.0276(10) Uani 1 1 d . . . . .
H28 H 0.169182 1.132289 0.557837 0.033 Uiso 1 1 calc R U . . .
C29 C 0.22088(15) 1.0761(4) 0.53754(17) 0.0268(10) Uani 1 1 d . . . . .
H29 H 0.212457 1.130274 0.506594 0.032 Uiso 1 1 calc R U . . .
O1 O 0.47188(11) 0.6290(3) 0.63455(11) 0.0320(8) Uani 1 1 d . . . . .
O2 O 0.44130(12) 0.6026(3) 0.53591(12) 0.0443(9) Uani 1 1 d . . . . .
O3 O 0.47927(13) 1.3522(3) 0.60388(15) 0.0512(10) Uani 1 1 d . . . . .
O4 O 0.45809(14) 1.3921(3) 0.67152(15) 0.0582(11) Uani 1 1 d . . . . .
O5 O 0.08263(10) 0.9681(3) 0.24076(11) 0.0337(8) Uani 1 1 d . . . . .
O6 O 0.12871(10) 1.0798(3) 0.22085(11) 0.0320(8) Uani 1 1 d . . . . .
O7 O 0.14207(13) 1.0610(3) 0.62963(16) 0.0531(10) Uani 1 1 d . . . . .
O8 O 0.19358(12) 0.9240(3) 0.68856(14) 0.0488(10) Uani 1 1 d . . . . .
O9 O 0.0428(3) 0.9167(7) 0.0106(3) 0.059(2) Uiso 0.5 1 d . . P . .
H9A H 0.068304 0.899200 0.028904 0.088 Uiso 1 1 d . U . . .


_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
Ba1 O4 2.676(3) 7_576 ?
Ba1 O4 2.676(3) 8_475 ?
Ba1 O5 2.704(3) 2 ?
Ba1 O5 2.704(3) . ?
Ba1 O1 2.738(2) 8_465 ?
Ba1 O1 2.738(2) 7_566 ?
Ba2 O3 2.685(3) 8_475 ?
Ba2 O9 2.765(7) . ?
Ba2 O2 2.834(3) 8_465 ?
Ba2 O5 2.848(2) . ?
Ba2 O1 2.848(3) 8_465 ?
Ba2 O6 2.869(3) . ?
Ba2 O7 2.905(3) 6_575 ?
Ba2 O9 3.082(7) 5_575 ?
Ba2 C1 3.209(4) 8_465 ?
C1 O1 1.259(4) . ?
C1 O2 1.267(5) . ?
C1 C2 1.496(5) . ?
C2 C7 1.380(5) . ?
C2 C3 1.390(5) . ?
C3 C4 1.375(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.401(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.376(5) . ?
C5 C8 1.554(5) . ?
C6 C7 1.392(5) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C23 1.547(5) . ?
C8 C16 1.553(5) . ?
C8 C9 1.563(5) . ?
C9 C10 1.378(5) . ?
C9 C15 1.400(5) . ?
C10 C11 1.381(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.372(6) . ?
C11 H11 0.9500 . ?
C12 C14 1.400(6) . ?
C12 C13 1.519(6) . ?
C13 O4 1.230(5) . ?
C13 O3 1.267(6) . ?
C14 C15 1.386(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.385(5) . ?
C16 C22 1.397(5) . ?
C17 C18 1.390(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(5) . ?
C18 H18 0.9500 . ?
C19 C21 1.383(5) . ?
C19 C20 1.507(5) . ?
C20 O5 1.244(5) . ?
C20 O6 1.263(5) . ?
C21 C22 1.383(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.392(5) . ?
C23 C29 1.400(6) . ?
C24 C25 1.389(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(6) . ?
C25 H25 0.9500 . ?
C26 C28 1.404(6) . ?
C26 C27 1.511(6) . ?
C27 O7 1.232(5) . ?
C27 O8 1.263(5) . ?
C28 C29 1.389(5) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
O9 H9A 0.697(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
O4 Ba1 O4 80.20(16) 7_576 8_475 ?
O4 Ba1 O5 85.38(11) 7_576 2 ?
O4 Ba1 O5 82.34(10) 8_475 2 ?
O4 Ba1 O5 82.34(10) 7_576 . ?
O4 Ba1 O5 85.38(11) 8_475 . ?
O5 Ba1 O5 163.92(15) 2 . ?
O4 Ba1 O1 141.88(10) 7_576 8_465 ?
O4 Ba1 O1 69.51(10) 8_475 8_465 ?
O5 Ba1 O1 111.96(8) 2 8_465 ?
O5 Ba1 O1 72.89(8) . 8_465 ?
O4 Ba1 O1 69.51(10) 7_576 7_566 ?
O4 Ba1 O1 141.88(10) 8_475 7_566 ?
O5 Ba1 O1 72.89(8) 2 7_566 ?
O5 Ba1 O1 111.96(8) . 7_566 ?
O1 Ba1 O1 146.83(13) 8_465 7_566 ?
O4 Ba1 Ba2 61.65(8) 7_576 2 ?
O4 Ba1 Ba2 106.41(8) 8_475 2 ?
O5 Ba1 Ba2 38.37(5) 2 2 ?
O5 Ba1 Ba2 138.50(5) . 2 ?
O1 Ba1 Ba2 148.61(6) 8_465 2 ?
O1 Ba1 Ba2 38.57(6) 7_566 2 ?
O4 Ba1 Ba2 106.41(8) 7_576 . ?
O4 Ba1 Ba2 61.65(8) 8_475 . ?
O5 Ba1 Ba2 138.49(5) 2 . ?
O5 Ba1 Ba2 38.37(5) . . ?
O1 Ba1 Ba2 38.57(6) 8_465 . ?
O1 Ba1 Ba2 148.61(6) 7_566 . ?
Ba2 Ba1 Ba2 165.557(12) 2 . ?
O3 Ba2 O9 120.10(17) 8_475 . ?
O3 Ba2 O2 74.55(11) 8_475 8_465 ?
O9 Ba2 O2 78.00(16) . 8_465 ?
O3 Ba2 O5 89.39(10) 8_475 . ?
O9 Ba2 O5 150.45(17) . . ?
O2 Ba2 O5 114.96(8) 8_465 . ?
O3 Ba2 O1 76.66(10) 8_475 8_465 ?
O9 Ba2 O1 116.64(17) . 8_465 ?
O2 Ba2 O1 45.92(7) 8_465 8_465 ?
O5 Ba2 O1 69.16(7) . 8_465 ?
O3 Ba2 O6 92.15(10) 8_475 . ?
O9 Ba2 O6 124.70(16) . . ?
O2 Ba2 O6 157.28(8) 8_465 . ?
O5 Ba2 O6 45.23(8) . . ?
O1 Ba2 O6 113.71(7) 8_465 . ?
O3 Ba2 O7 143.30(11) 8_475 6_575 ?
O9 Ba2 O7 62.97(16) . 6_575 ?
O2 Ba2 O7 135.44(10) 8_465 6_575 ?
O5 Ba2 O7 92.77(9) . 6_575 ?
O1 Ba2 O7 137.70(10) 8_465 6_575 ?
O6 Ba2 O7 64.88(9) . 6_575 ?
O3 Ba2 O9 56.83(15) 8_475 5_575 ?
O9 Ba2 O9 63.9(3) . 5_575 ?
O2 Ba2 O9 53.93(16) 8_465 5_575 ?
O5 Ba2 O9 145.55(15) . 5_575 ?
O1 Ba2 O9 94.17(15) 8_465 5_575 ?
O6 Ba2 O9 132.82(16) . 5_575 ?
O7 Ba2 O9 117.89(16) 6_575 5_575 ?
O3 Ba2 C1 76.76(11) 8_475 8_465 ?
O9 Ba2 C1 96.28(17) . 8_465 ?
O2 Ba2 C1 23.15(8) 8_465 8_465 ?
O5 Ba2 C1 92.15(9) . 8_465 ?
O1 Ba2 C1 23.01(8) 8_465 8_465 ?
O6 Ba2 C1 136.55(9) . 8_465 ?
O7 Ba2 C1 139.63(11) 6_575 8_465 ?
O9 Ba2 C1 74.93(16) 5_575 8_465 ?
O3 Ba2 C20 94.06(10) 8_475 . ?
O9 Ba2 C20 138.76(17) . . ?
O2 Ba2 C20 137.47(9) 8_465 . ?
O5 Ba2 C20 22.64(9) . . ?
O1 Ba2 C20 91.78(9) 8_465 . ?
O6 Ba2 C20 23.04(9) . . ?
O7 Ba2 C20 75.86(10) 6_575 . ?
O9 Ba2 C20 147.69(16) 5_575 . ?
C1 Ba2 C20 114.79(10) 8_465 . ?
O3 Ba2 Ba1 69.54(8) 8_475 . ?
O9 Ba2 Ba1 152.26(16) . . ?
O2 Ba2 Ba1 80.37(5) 8_465 . ?
O5 Ba2 Ba1 36.11(5) . . ?
O1 Ba2 Ba1 36.81(5) 8_465 . ?
O6 Ba2 Ba1 77.70(5) . . ?
O7 Ba2 Ba1 126.79(7) 6_575 . ?
O9 Ba2 Ba1 115.25(14) 5_575 . ?
C1 Ba2 Ba1 58.98(7) 8_465 . ?
C20 Ba2 Ba1 57.50(7) . . ?
O1 C1 O2 122.7(4) . . ?
O1 C1 C2 118.8(3) . . ?
O2 C1 C2 118.5(3) . . ?
O1 C1 Ba2 62.2(2) . 8_566 ?
O2 C1 Ba2 61.5(2) . 8_566 ?
C2 C1 Ba2 166.8(3) . 8_566 ?
C7 C2 C3 118.4(4) . . ?
C7 C2 C1 122.1(3) . . ?
C3 C2 C1 119.4(3) . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 121.3(4) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C6 C5 C4 117.8(4) . . ?
C6 C5 C8 124.2(3) . . ?
C4 C5 C8 117.7(3) . . ?
C5 C6 C7 120.9(3) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C2 C7 C6 121.0(4) . . ?
C2 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C23 C8 C16 106.7(3) . . ?
C23 C8 C5 111.8(3) . . ?
C16 C8 C5 111.0(3) . . ?
C23 C8 C9 110.2(3) . . ?
C16 C8 C9 112.7(3) . . ?
C5 C8 C9 104.5(3) . . ?
C10 C9 C15 117.7(4) . . ?
C10 C9 C8 123.9(3) . . ?
C15 C9 C8 118.0(3) . . ?
C9 C10 C11 120.9(4) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 122.0(4) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C11 C12 C14 117.8(4) . . ?
C11 C12 C13 120.7(4) . . ?
C14 C12 C13 121.4(4) . . ?
O4 C13 O3 125.6(5) . . ?
O4 C13 C12 117.5(5) . . ?
O3 C13 C12 116.7(4) . . ?
C15 C14 C12 120.3(4) . . ?
C15 C14 H14 119.8 . . ?
C12 C14 H14 119.8 . . ?
C14 C15 C9 121.1(4) . . ?
C14 C15 H15 119.5 . . ?
C9 C15 H15 119.5 . . ?
C17 C16 C22 117.8(3) . . ?
C17 C16 C8 123.5(3) . . ?
C22 C16 C8 118.6(3) . . ?
C16 C17 C18 121.1(4) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C19 C18 C17 120.6(4) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C21 C19 C18 118.7(3) . . ?
C21 C19 C20 120.5(4) . . ?
C18 C19 C20 120.8(3) . . ?
O5 C20 O6 122.6(3) . . ?
O5 C20 C19 118.9(3) . . ?
O6 C20 C19 118.5(4) . . ?
O5 C20 Ba2 61.74(19) . . ?
O6 C20 Ba2 62.78(19) . . ?
C19 C20 Ba2 167.2(3) . . ?
C22 C21 C19 120.7(4) . . ?
C22 C21 H21 119.7 . . ?
C19 C21 H21 119.7 . . ?
C21 C22 C16 121.1(4) . . ?
C21 C22 H22 119.4 . . ?
C16 C22 H22 119.4 . . ?
C24 C23 C29 118.0(4) . . ?
C24 C23 C8 123.2(4) . . ?
C29 C23 C8 118.8(3) . . ?
C25 C24 C23 120.4(4) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C26 C25 C24 121.9(4) . . ?
C26 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
C25 C26 C28 118.2(4) . . ?
C25 C26 C27 120.8(4) . . ?
C28 C26 C27 121.0(4) . . ?
O7 C27 O8 125.5(4) . . ?
O7 C27 C26 118.5(4) . . ?
O8 C27 C26 115.8(4) . . ?
C29 C28 C26 120.0(4) . . ?
C29 C28 H28 120.0 . . ?
C26 C28 H28 120.0 . . ?
C28 C29 C23 121.5(4) . . ?
C28 C29 H29 119.3 . . ?
C23 C29 H29 119.3 . . ?
C1 O1 Ba1 153.0(3) . 7_566 ?
C1 O1 Ba2 94.8(2) . 8_566 ?
Ba1 O1 Ba2 104.62(8) 7_566 8_566 ?
C1 O2 Ba2 95.3(2) . 8_566 ?
C13 O3 Ba2 130.5(3) . 8_576 ?
C13 O4 Ba1 148.2(3) . 7_576 ?
C20 O5 Ba1 148.7(3) . . ?
C20 O5 Ba2 95.6(2) . . ?
Ba1 O5 Ba2 105.52(8) . . ?
C20 O6 Ba2 94.2(2) . . ?
C27 O7 Ba2 129.0(3) . 6_576 ?
Ba2 O9 Ba2 116.1(3) . 5_575 ?
Ba2 O9 H9A 91.0(6) . . ?
Ba2 O9 H9A 147.3(7) 5_575 . ?

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
O1 C1 C2 C7 -166.1(4) . . . . ?
O2 C1 C2 C7 16.9(6) . . . . ?
Ba2 C1 C2 C7 103.3(11) 8_566 . . . ?
O1 C1 C2 C3 16.8(6) . . . . ?
O2 C1 C2 C3 -160.3(4) . . . . ?
Ba2 C1 C2 C3 -73.9(12) 8_566 . . . ?
C7 C2 C3 C4 -1.7(6) . . . . ?
C1 C2 C3 C4 175.6(4) . . . . ?
C2 C3 C4 C5 1.4(6) . . . . ?
C3 C4 C5 C6 0.8(6) . . . . ?
C3 C4 C5 C8 -174.0(4) . . . . ?
C4 C5 C6 C7 -2.9(6) . . . . ?
C8 C5 C6 C7 171.6(4) . . . . ?
C3 C2 C7 C6 -0.4(6) . . . . ?
C1 C2 C7 C6 -177.6(4) . . . . ?
C5 C6 C7 C2 2.7(6) . . . . ?
C6 C5 C8 C23 117.0(4) . . . . ?
C4 C5 C8 C23 -68.5(4) . . . . ?
C6 C5 C8 C16 -2.0(5) . . . . ?
C4 C5 C8 C16 172.4(3) . . . . ?
C6 C5 C8 C9 -123.8(4) . . . . ?
C4 C5 C8 C9 50.6(4) . . . . ?
C23 C8 C9 C10 -1.2(5) . . . . ?
C16 C8 C9 C10 117.8(4) . . . . ?
C5 C8 C9 C10 -121.5(4) . . . . ?
C23 C8 C9 C15 171.8(3) . . . . ?
C16 C8 C9 C15 -69.2(4) . . . . ?
C5 C8 C9 C15 51.5(4) . . . . ?
C15 C9 C10 C11 -3.5(6) . . . . ?
C8 C9 C10 C11 169.5(4) . . . . ?
C9 C10 C11 C12 0.4(7) . . . . ?
C10 C11 C12 C14 3.1(6) . . . . ?
C10 C11 C12 C13 -174.6(4) . . . . ?
C11 C12 C13 O4 9.1(7) . . . . ?
C14 C12 C13 O4 -168.5(4) . . . . ?
C11 C12 C13 O3 -175.7(4) . . . . ?
C14 C12 C13 O3 6.7(7) . . . . ?
C11 C12 C14 C15 -3.4(6) . . . . ?
C13 C12 C14 C15 174.3(4) . . . . ?
C12 C14 C15 C9 0.3(6) . . . . ?
C10 C9 C15 C14 3.1(6) . . . . ?
C8 C9 C15 C14 -170.3(3) . . . . ?
C23 C8 C16 C17 128.5(4) . . . . ?
C5 C8 C16 C17 -109.5(4) . . . . ?
C9 C8 C16 C17 7.4(5) . . . . ?
C23 C8 C16 C22 -49.3(4) . . . . ?
C5 C8 C16 C22 72.8(4) . . . . ?
C9 C8 C16 C22 -170.4(3) . . . . ?
C22 C16 C17 C18 -1.8(6) . . . . ?
C8 C16 C17 C18 -179.5(4) . . . . ?
C16 C17 C18 C19 1.7(6) . . . . ?
C17 C18 C19 C21 -0.5(6) . . . . ?
C17 C18 C19 C20 177.0(4) . . . . ?
C21 C19 C20 O5 13.9(6) . . . . ?
C18 C19 C20 O5 -163.5(4) . . . . ?
C21 C19 C20 O6 -167.8(4) . . . . ?
C18 C19 C20 O6 14.8(6) . . . . ?
C21 C19 C20 Ba2 -75.4(13) . . . . ?
C18 C19 C20 Ba2 107.2(13) . . . . ?
C18 C19 C21 C22 -0.8(6) . . . . ?
C20 C19 C21 C22 -178.2(4) . . . . ?
C19 C21 C22 C16 0.7(6) . . . . ?
C17 C16 C22 C21 0.6(6) . . . . ?
C8 C16 C22 C21 178.4(3) . . . . ?
C16 C8 C23 C24 128.8(4) . . . . ?
C5 C8 C23 C24 7.2(5) . . . . ?
C9 C8 C23 C24 -108.5(4) . . . . ?
C16 C8 C23 C29 -50.3(4) . . . . ?
C5 C8 C23 C29 -171.8(3) . . . . ?
C9 C8 C23 C29 72.4(4) . . . . ?
C29 C23 C24 C25 -2.3(6) . . . . ?
C8 C23 C24 C25 178.7(4) . . . . ?
C23 C24 C25 C26 1.1(7) . . . . ?
C24 C25 C26 C28 0.1(7) . . . . ?
C24 C25 C26 C27 -178.6(4) . . . . ?
C25 C26 C27 O7 -172.5(4) . . . . ?
C28 C26 C27 O7 8.9(7) . . . . ?
C25 C26 C27 O8 2.1(7) . . . . ?
C28 C26 C27 O8 -176.5(4) . . . . ?
C25 C26 C28 C29 0.0(6) . . . . ?
C27 C26 C28 C29 178.7(4) . . . . ?
C26 C28 C29 C23 -1.3(6) . . . . ?
C24 C23 C29 C28 2.4(6) . . . . ?
C8 C23 C29 C28 -178.5(4) . . . . ?
O2 C1 O1 Ba1 -124.4(5) . . . 7_566 ?
C2 C1 O1 Ba1 58.7(8) . . . 7_566 ?
Ba2 C1 O1 Ba1 -136.3(6) 8_566 . . 7_566 ?
O2 C1 O1 Ba2 11.9(5) . . . 8_566 ?
C2 C1 O1 Ba2 -165.0(3) . . . 8_566 ?
O1 C1 O2 Ba2 -12.0(5) . . . 8_566 ?
C2 C1 O2 Ba2 164.9(3) . . . 8_566 ?
O4 C13 O3 Ba2 -28.7(8) . . . 8_576 ?
C12 C13 O3 Ba2 156.5(3) . . . 8_576 ?
O3 C13 O4 Ba1 27.4(11) . . . 7_576 ?
C12 C13 O4 Ba1 -157.8(4) . . . 7_576 ?
O6 C20 O5 Ba1 -116.5(5) . . . . ?
C19 C20 O5 Ba1 61.7(7) . . . . ?
Ba2 C20 O5 Ba1 -132.9(5) . . . . ?
O6 C20 O5 Ba2 16.3(5) . . . . ?
C19 C20 O5 Ba2 -165.4(3) . . . . ?
O5 C20 O6 Ba2 -16.2(4) . . . . ?
C19 C20 O6 Ba2 165.6(3) . . . . ?
O8 C27 O7 Ba2 -39.1(7) . . . 6_576 ?
C26 C27 O7 Ba2 135.0(3) . . . 6_576 ?

_refine_diff_density_max         1.362
_refine_diff_density_min         -1.235
_refine_diff_density_rms         0.110



####################################################################### 
# 
# 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_camtb_100c_new_sq
_database_code_depnum_ccdc_archive 'CCDC 1978638'
loop_
_audit_author_name
_audit_author_address
'Robert Gyepes'
;Charles University
Czech Republic
;
_audit_update_record             
;
2020-08-20 deposited with the CCDC.	2020-08-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H32 Ca4 O16 [+ solvent]'
_chemical_formula_sum            'C58 H32 Ca4 O16'
_chemical_formula_weight         1145.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

_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.
;

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

_cell_length_a                   12.4203(6)
_cell_length_b                   22.3330(8)
_cell_length_c                   28.0820(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7789.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7837
_cell_measurement_theta_min      2.3713
_cell_measurement_theta_max      25.2116

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.976
_exptl_crystal_F_000             2352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.471
_exptl_crystal_size_mid          0.436
_exptl_crystal_size_min          0.298
_exptl_absorpt_coefficient_mu    0.327
_shelx_estimated_absorpt_T_min   0.861
_shelx_estimated_absorpt_T_max   0.909
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Nonius KappaCCD with Bruker APEX II detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            66563
_diffrn_reflns_av_unetI/netI     0.0799
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         0.912
_diffrn_reflns_theta_max         26.092
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             15332
_reflns_number_gt                9687
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.946
_reflns_Friedel_fraction_max     0.987
_reflns_Friedel_fraction_full    0.992

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.10'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'K. Brandenburg, H. Putz, DIAMOND--Crystal and Molecular Structure Visualization, version  4.5, Crystal Impact GbR, Bonn, 2017'
_computing_publication_material  'PLATON (Spek, 2020)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0867P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.33(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         15332
_refine_ls_number_parameters     704
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0572
_refine_ls_wR_factor_ref         0.1622
_refine_ls_wR_factor_gt          0.1402
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.004
_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_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 0.22961(14) 0.25213(6) 0.13303(5) 0.0325(4) Uani 1 1 d . . . . .
Ca2 Ca -0.24835(19) -0.33569(5) 0.00097(6) 0.0358(3) Uani 1 1 d . . . . .
Ca3 Ca 0.27779(15) 0.25409(6) -0.12991(5) 0.0339(4) Uani 1 1 d . . . . .
Ca4 Ca 0.29809(11) 0.17097(5) -0.25076(6) 0.0357(3) Uani 1 1 d . . . . .
O1 O 0.2625(6) 0.1605(2) -0.1623(2) 0.061(2) Uani 1 1 d . . . . .
O2 O 0.3631(7) 0.0934(3) -0.1953(2) 0.087(2) Uani 1 1 d . . . . .
O3 O -0.1167(5) -0.2604(2) 0.01143(17) 0.0427(14) Uani 1 1 d . . . . .
O4 O -0.1580(5) -0.2212(2) -0.05751(19) 0.0515(15) Uani 1 1 d . . . . .
O5 O 0.2347(6) 0.1560(2) 0.16222(18) 0.0519(18) Uani 1 1 d . . . . .
O6 O 0.1467(7) 0.0855(2) 0.2008(2) 0.077(2) Uani 1 1 d . . . . .
O7 O 0.6136(5) -0.2650(2) -0.00701(19) 0.0495(17) Uani 1 1 d . . . . .
O8 O 0.6561(5) -0.2233(2) 0.06340(18) 0.0538(16) Uani 1 1 d . . . . .
O9 O 0.2690(4) 0.2734(2) 0.29099(17) 0.0385(13) Uani 1 1 d . . . . .
O10 O 0.2910(4) 0.2600(2) 0.21313(17) 0.0410(14) Uani 1 1 d . . . . .
O11 O 0.7120(5) 0.6551(2) 0.41121(18) 0.0489(17) Uani 1 1 d . . . . .
O12 O 0.8090(6) 0.5852(2) 0.44729(18) 0.072(2) Uani 1 1 d . . . . .
O13 O 0.7489(5) 0.6590(2) 0.09100(19) 0.0476(16) Uani 1 1 d . . . . .
O14 O 0.6459(5) 0.5973(2) 0.05007(17) 0.0626(17) Uani 1 1 d . . . . .
O15 O 0.0690(4) 0.26816(19) 0.17015(15) 0.0406(12) Uani 1 1 d . . . . .
O16 O 0.0461(4) 0.22950(18) 0.2440(2) 0.0456(12) Uani 1 1 d . . . . .
C1 C 0.3034(8) 0.1066(4) -0.1644(3) 0.052(3) Uani 1 1 d . . . . .
C2 C 0.2879(8) 0.0658(3) -0.1239(3) 0.046(2) Uani 1 1 d . . . . .
C3 C 0.3534(8) 0.0172(3) -0.1171(3) 0.053(2) Uani 1 1 d . . . . .
H3 H 0.411311 0.010382 -0.138523 0.064 Uiso 1 1 calc R U . . .
C4 C 0.3375(8) -0.0221(3) -0.0799(3) 0.047(2) Uani 1 1 d . . . . .
H4 H 0.379288 -0.057652 -0.078542 0.056 Uiso 1 1 calc R U . . .
C5 C 0.2629(7) -0.0112(3) -0.0447(2) 0.034(2) Uani 1 1 d . . . . .
C6 C 0.1998(7) 0.0376(3) -0.0491(3) 0.039(2) Uani 1 1 d . . . . .
H6 H 0.146837 0.045373 -0.025512 0.046 Uiso 1 1 calc R U . . .
C7 C 0.2104(7) 0.0775(3) -0.0879(3) 0.040(2) Uani 1 1 d . . . . .
H7 H 0.165788 0.111936 -0.089869 0.048 Uiso 1 1 calc R U . . .
C8 C 0.2544(8) -0.0532(2) -0.0014(3) 0.0293(14) Uani 1 1 d . . . . .
C9 C 0.1555(6) -0.0947(3) -0.0070(2) 0.0283(17) Uani 1 1 d . . . . .
C10 C 0.0752(7) -0.0871(3) -0.0403(3) 0.0382(19) Uani 1 1 d . . . . .
H10 H 0.076611 -0.053311 -0.060898 0.046 Uiso 1 1 calc R U . . .
C11 C -0.0078(7) -0.1285(3) -0.0440(3) 0.043(2) Uani 1 1 d . . . . .
H11 H -0.062930 -0.121871 -0.066865 0.051 Uiso 1 1 calc R U . . .
C12 C -0.0132(6) -0.1777(3) -0.0164(2) 0.0305(17) Uani 1 1 d . . . . .
C13 C -0.1035(6) -0.2236(3) -0.0225(2) 0.0274(16) Uani 1 1 d . U . . .
C14 C 0.0653(6) -0.1849(3) 0.0177(2) 0.0342(18) Uani 1 1 d . . . . .
H14 H 0.063195 -0.218920 0.037991 0.041 Uiso 1 1 calc R U . . .
C15 C 0.1427(6) -0.1457(3) 0.0228(2) 0.0304(17) Uani 1 1 d . . . . .
H15 H 0.193140 -0.151624 0.047820 0.036 Uiso 1 1 calc R U . . .
C16 C 0.2338(6) -0.0135(3) 0.0440(2) 0.0294(17) Uani 1 1 d . . . . .
C17 C 0.1548(6) -0.0227(3) 0.0769(2) 0.0306(18) Uani 1 1 d . . . . .
H17 H 0.105234 -0.054634 0.072437 0.037 Uiso 1 1 calc R U . . .
C18 C 0.1452(7) 0.0141(3) 0.1174(3) 0.045(2) Uani 1 1 d . . . . .
H18 H 0.094366 0.004835 0.141608 0.055 Uiso 1 1 calc R U . . .
C19 C 0.2125(7) 0.0651(3) 0.1215(2) 0.042(2) Uani 1 1 d . . . . .
C20 C 0.1951(8) 0.1057(3) 0.1616(3) 0.050(2) Uani 1 1 d . . . . .
C21 C 0.2913(8) 0.0747(3) 0.0879(3) 0.046(2) Uani 1 1 d . . . . .
H21 H 0.337581 0.108332 0.091377 0.055 Uiso 1 1 calc R U . . .
C22 C 0.3046(7) 0.0390(3) 0.0512(3) 0.037(2) Uani 1 1 d . . . . .
H22 H 0.360379 0.047080 0.028955 0.044 Uiso 1 1 calc R U . . .
C23 C 0.3525(7) -0.0936(3) 0.0049(2) 0.0304(18) Uani 1 1 d . . . . .
C24 C 0.3607(7) -0.1419(3) -0.0262(3) 0.041(2) Uani 1 1 d . . . . .
H24 H 0.309343 -0.146684 -0.050945 0.050 Uiso 1 1 calc R U . . .
C25 C 0.4463(7) -0.1844(3) -0.0210(2) 0.038(2) Uani 1 1 d . . . . .
H25 H 0.451841 -0.216682 -0.042859 0.045 Uiso 1 1 calc R U . . .
C26 C 0.5193(7) -0.1793(3) 0.0145(3) 0.0378(19) Uani 1 1 d . . . . .
C27 C 0.6037(7) -0.2268(4) 0.0225(4) 0.056(3) Uani 1 1 d . . . . .
C28 C 0.5097(7) -0.1287(3) 0.0469(3) 0.047(2) Uani 1 1 d . . . . .
H28 H 0.558688 -0.124256 0.072638 0.057 Uiso 1 1 calc R U . . .
C29 C 0.4287(7) -0.0873(3) 0.0398(3) 0.044(2) Uani 1 1 d . . . . .
H29 H 0.425736 -0.053121 0.059924 0.052 Uiso 1 1 calc R U . . .
C30 C 0.3160(5) 0.2862(2) 0.2521(3) 0.0330(13) Uani 1 1 d . . . . .
C31 C 0.4079(4) 0.3285(2) 0.2528(3) 0.0276(12) Uani 1 1 d . . . . .
C32 C 0.4238(6) 0.3692(3) 0.2877(2) 0.0376(17) Uani 1 1 d . . . . .
H32 H 0.372816 0.371702 0.312875 0.045 Uiso 1 1 calc R U . . .
C33 C 0.5128(6) 0.4080(3) 0.2883(2) 0.0383(17) Uani 1 1 d . . . . .
H33 H 0.523164 0.435342 0.313748 0.046 Uiso 1 1 calc R U . . .
C34 C 0.5862(4) 0.4054(2) 0.2503(3) 0.0280(12) Uani 1 1 d . . . . .
C35 C 0.5689(6) 0.3631(3) 0.2150(2) 0.0325(15) Uani 1 1 d . . . . .
H35 H 0.619750 0.359844 0.189890 0.039 Uiso 1 1 calc R U . . .
C36 C 0.4824(6) 0.3261(3) 0.2150(2) 0.0356(16) Uani 1 1 d . . . . .
H36 H 0.472100 0.298624 0.189560 0.043 Uiso 1 1 calc R U . . .
C37 C 0.6875(5) 0.4455(2) 0.2485(3) 0.0337(14) Uani 1 1 d . . . . .
C38 C 0.7025(6) 0.4828(3) 0.2934(2) 0.0303(17) Uani 1 1 d . . . . .
C39 C 0.6346(6) 0.5316(3) 0.3018(2) 0.0342(16) Uani 1 1 d . . . . .
H39 H 0.575691 0.538080 0.280845 0.041 Uiso 1 1 calc R U . . .
C40 C 0.6494(6) 0.5704(3) 0.3390(2) 0.0408(18) Uani 1 1 d . . . . .
H40 H 0.603870 0.604210 0.342717 0.049 Uiso 1 1 calc R U . . .
C41 C 0.7326(7) 0.5595(3) 0.3714(2) 0.039(2) Uani 1 1 d . . . . .
C42 C 0.7530(7) 0.6026(3) 0.4119(3) 0.048(2) Uani 1 1 d . . . . .
C43 C 0.7955(6) 0.5117(3) 0.3661(2) 0.0415(19) Uani 1 1 d . . . . .
H43 H 0.849210 0.503669 0.389387 0.050 Uiso 1 1 calc R U . . .
C44 C 0.7845(7) 0.4723(3) 0.3266(2) 0.0422(19) Uani 1 1 d . . . . .
H44 H 0.832089 0.439402 0.322739 0.051 Uiso 1 1 calc R U . . .
C45 C 0.6819(7) 0.4910(3) 0.2061(2) 0.0307(17) Uani 1 1 d . . . . .
C46 C 0.7559(6) 0.5358(3) 0.2044(2) 0.0389(17) Uani 1 1 d . . . . .
H46 H 0.806505 0.539826 0.229531 0.047 Uiso 1 1 calc R U . . .
C47 C 0.7587(6) 0.5762(3) 0.1660(2) 0.0381(18) Uani 1 1 d . . . . .
H47 H 0.811388 0.606979 0.164855 0.046 Uiso 1 1 calc R U . . .
C48 C 0.6860(7) 0.5705(3) 0.1309(2) 0.0398(19) Uani 1 1 d D . . . .
C49 C 0.6903(7) 0.6123(4) 0.0868(3) 0.046(2) Uani 1 1 d D . . . .
C50 C 0.6085(6) 0.5264(3) 0.1327(2) 0.0389(17) Uani 1 1 d . . . . .
H50 H 0.557139 0.523027 0.107815 0.047 Uiso 1 1 calc R U . . .
C51 C 0.6052(6) 0.4873(3) 0.1706(2) 0.0359(17) Uani 1 1 d . . . . .
H51 H 0.550273 0.457844 0.172315 0.043 Uiso 1 1 calc R U . . .
C52 C 0.7828(5) 0.4017(3) 0.2402(2) 0.0345(17) Uani 1 1 d . . . . .
C53 C 0.8617(6) 0.4104(3) 0.2061(2) 0.0439(19) Uani 1 1 d . . . . .
H53 H 0.861678 0.446121 0.187706 0.053 Uiso 1 1 calc R U . . .
C54 C 0.9401(7) 0.3680(3) 0.1985(3) 0.054(2) Uani 1 1 d . . . . .
H54 H 0.993488 0.375183 0.174952 0.065 Uiso 1 1 calc R U . . .
C55 C 0.9434(6) 0.3160(3) 0.2237(2) 0.0357(16) Uani 1 1 d . . . . .
C56 C 0.0246(6) 0.2684(3) 0.2132(3) 0.0430(18) Uani 1 1 d . . . . .
C57 C 0.8688(6) 0.3080(3) 0.2600(2) 0.0406(18) Uani 1 1 d . . . . .
H57 H 0.872736 0.273403 0.279591 0.049 Uiso 1 1 calc R U . . .
C58 C 0.7894(6) 0.3496(3) 0.2678(2) 0.0358(17) Uani 1 1 d . . . . .
H58 H 0.738039 0.342986 0.292354 0.043 Uiso 1 1 calc R U . . .


_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 O8 2.252(5) 4_455 ?
Ca1 O15 2.279(5) . ?
Ca1 O5 2.299(5) . ?
Ca1 O13 2.321(5) 4_465 ?
Ca1 O10 2.382(5) . ?
Ca2 O7 2.341(6) 1_455 ?
Ca2 O3 2.364(6) . ?
Ca2 O14 2.422(5) 1_445 ?
Ca2 O12 2.441(5) 3_544 ?
Ca2 O13 2.531(5) 1_445 ?
Ca2 O11 2.569(5) 3_544 ?
Ca3 O1 2.288(5) . ?
Ca3 O4 2.304(5) 4 ?
Ca3 O9 2.336(5) 3_554 ?
Ca3 O11 2.337(5) 2_664 ?
Ca4 O16 2.340(5) 3_554 ?
Ca4 O6 2.442(5) 3_554 ?
Ca4 O2 2.465(7) . ?
Ca4 O10 2.492(5) 3_554 ?
Ca4 O5 2.500(5) 3_554 ?
Ca4 O1 2.534(6) . ?
Ca4 C1 2.821(8) . ?
O1 C1 1.308(9) . ?
O2 C1 1.181(10) . ?
O3 C13 1.269(7) . ?
O4 C13 1.194(8) . ?
O5 C20 1.225(9) . ?
O6 C20 1.334(10) . ?
O7 C27 1.195(11) . ?
O8 C27 1.323(11) . ?
O9 C30 1.271(9) . ?
O10 C30 1.279(9) . ?
O11 C42 1.278(9) . ?
O12 C42 1.274(9) . ?
O13 C49 1.279(9) . ?
O14 C49 1.216(9) . ?
O15 C56 1.330(8) . ?
O16 C56 1.254(8) . ?
C1 C2 1.468(10) . ?
C2 C3 1.371(11) . ?
C2 C7 1.421(11) . ?
C3 C4 1.377(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.348(10) . ?
C5 C8 1.536(9) . ?
C6 C7 1.413(9) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C23 1.527(11) . ?
C8 C9 1.547(11) . ?
C8 C16 1.573(10) . ?
C9 C10 1.378(10) . ?
C9 C15 1.423(9) . ?
C10 C11 1.389(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.345(10) . ?
C11 H11 0.9500 . ?
C12 C14 1.378(10) . ?
C12 C13 1.529(10) . ?
C14 C15 1.307(10) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.364(10) . ?
C16 C22 1.481(10) . ?
C17 C18 1.408(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.419(11) . ?
C18 H18 0.9500 . ?
C19 C21 1.376(11) . ?
C19 C20 1.461(10) . ?
C21 C22 1.314(10) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C29 1.370(10) . ?
C23 C24 1.391(9) . ?
C24 C25 1.433(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.352(11) . ?
C25 H25 0.9500 . ?
C26 C28 1.456(10) . ?
C26 C27 1.508(11) . ?
C28 C29 1.382(10) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.481(8) . ?
C31 C32 1.353(9) . ?
C31 C36 1.410(9) . ?
C32 C33 1.404(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.404(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(9) . ?
C34 C37 1.545(8) . ?
C35 C36 1.355(9) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.524(10) . ?
C37 C52 1.553(9) . ?
C37 C45 1.567(10) . ?
C38 C39 1.397(9) . ?
C38 C44 1.400(10) . ?
C39 C40 1.369(9) . ?
C39 H39 0.9500 . ?
C40 C41 1.398(10) . ?
C40 H40 0.9500 . ?
C41 C43 1.331(10) . ?
C41 C42 1.512(10) . ?
C43 C44 1.423(9) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.359(10) . ?
C45 C51 1.381(10) . ?
C46 C47 1.407(9) . ?
C46 H46 0.9500 . ?
C47 C48 1.341(10) . ?
C47 H47 0.9500 . ?
C48 C50 1.379(10) . ?
C48 C49 1.551(8) . ?
C50 C51 1.376(9) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C53 1.384(9) . ?
C52 C58 1.400(8) . ?
C53 C54 1.376(10) . ?
C53 H53 0.9500 . ?
C54 C55 1.361(9) . ?
C54 H54 0.9500 . ?
C55 C57 1.388(9) . ?
C55 C56 1.495(10) 1_655 ?
C57 C58 1.374(9) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?

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 Ca1 O15 95.0(2) 4_455 . ?
O8 Ca1 O5 93.1(2) 4_455 . ?
O15 Ca1 O5 90.4(2) . . ?
O8 Ca1 O13 81.1(2) 4_455 4_465 ?
O15 Ca1 O13 100.89(19) . 4_465 ?
O5 Ca1 O13 167.6(2) . 4_465 ?
O8 Ca1 O10 166.2(2) 4_455 . ?
O15 Ca1 O10 80.60(18) . . ?
O5 Ca1 O10 73.96(18) . . ?
O13 Ca1 O10 112.58(19) 4_465 . ?
O8 Ca1 Ca4 125.47(16) 4_455 3 ?
O15 Ca1 Ca4 66.26(11) . 3 ?
O5 Ca1 Ca4 40.60(13) . 3 ?
O13 Ca1 Ca4 149.94(14) 4_465 3 ?
O10 Ca1 Ca4 40.80(12) . 3 ?
O8 Ca1 Ca2 51.77(15) 4_455 4 ?
O15 Ca1 Ca2 113.26(12) . 4 ?
O5 Ca1 Ca2 137.29(14) . 4 ?
O13 Ca1 Ca2 32.49(13) 4_465 4 ?
O10 Ca1 Ca2 141.96(13) . 4 ?
Ca4 Ca1 Ca2 177.24(5) 3 4 ?
O7 Ca2 O3 92.25(16) 1_455 . ?
O7 Ca2 O14 94.2(2) 1_455 1_445 ?
O3 Ca2 O14 138.08(19) . 1_445 ?
O7 Ca2 O12 101.7(2) 1_455 3_544 ?
O3 Ca2 O12 143.6(2) . 3_544 ?
O14 Ca2 O12 74.77(18) 1_445 3_544 ?
O7 Ca2 O13 96.7(2) 1_455 1_445 ?
O3 Ca2 O13 85.31(19) . 1_445 ?
O14 Ca2 O13 52.80(18) 1_445 1_445 ?
O12 Ca2 O13 125.39(18) 3_544 1_445 ?
O7 Ca2 O11 95.10(19) 1_455 3_544 ?
O3 Ca2 O11 93.28(19) . 3_544 ?
O14 Ca2 O11 127.19(18) 1_445 3_544 ?
O12 Ca2 O11 52.43(17) 3_544 3_544 ?
O13 Ca2 O11 168.1(2) 1_445 3_544 ?
O7 Ca2 C49 99.4(2) 1_455 1_445 ?
O3 Ca2 C49 112.3(2) . 1_445 ?
O14 Ca2 C49 25.9(2) 1_445 1_445 ?
O12 Ca2 C49 98.5(2) 3_544 1_445 ?
O13 Ca2 C49 27.34(19) 1_445 1_445 ?
O11 Ca2 C49 149.8(2) 3_544 1_445 ?
O7 Ca2 C42 103.1(2) 1_455 3_544 ?
O3 Ca2 C42 117.8(2) . 3_544 ?
O14 Ca2 C42 100.9(2) 1_445 3_544 ?
O12 Ca2 C42 26.4(2) 3_544 3_544 ?
O13 Ca2 C42 148.43(18) 1_445 3_544 ?
O11 Ca2 C42 26.58(19) 3_544 3_544 ?
C49 Ca2 C42 123.5(2) 1_445 3_544 ?
O7 Ca2 C27 19.6(2) 1_455 1_455 ?
O3 Ca2 C27 80.1(2) . 1_455 ?
O14 Ca2 C27 93.0(2) 1_445 1_455 ?
O12 Ca2 C27 120.2(3) 3_544 1_455 ?
O13 Ca2 C27 80.5(2) 1_445 1_455 ?
O11 Ca2 C27 110.9(2) 3_544 1_455 ?
C49 Ca2 C27 89.8(2) 1_445 1_455 ?
C42 Ca2 C27 122.4(3) 3_544 1_455 ?
O7 Ca2 C13 82.13(19) 1_455 . ?
O3 Ca2 C13 20.99(17) . . ?
O14 Ca2 C13 156.82(18) 1_445 . ?
O12 Ca2 C13 128.41(19) 3_544 . ?
O13 Ca2 C13 104.69(18) 1_445 . ?
O11 Ca2 C13 75.99(17) 3_544 . ?
C49 Ca2 C13 132.0(2) 1_445 . ?
C42 Ca2 C13 102.2(2) 3_544 . ?
C27 Ca2 C13 75.93(16) 1_455 . ?
O7 Ca2 Ca3 70.97(14) 1_455 4_455 ?
O3 Ca2 Ca3 75.01(13) . 4_455 ?
O14 Ca2 Ca3 145.57(16) 1_445 4_455 ?
O12 Ca2 Ca3 78.06(13) 3_544 4_455 ?
O13 Ca2 Ca3 156.02(12) 1_445 4_455 ?
O11 Ca2 Ca3 31.28(11) 3_544 4_455 ?
C49 Ca2 Ca3 168.6(2) 1_445 4_455 ?
C42 Ca2 Ca3 55.47(16) 3_544 4_455 ?
C27 Ca2 Ca3 82.73(17) 1_455 4_455 ?
C13 Ca2 Ca3 54.30(12) . 4_455 ?
O7 Ca2 Ca1 74.62(15) 1_455 4_455 ?
O3 Ca2 Ca1 67.40(13) . 4_455 ?
O14 Ca2 Ca1 74.57(13) 1_445 4_455 ?
O12 Ca2 Ca1 148.72(15) 3_544 4_455 ?
O13 Ca2 Ca1 29.50(11) 1_445 4_455 ?
O11 Ca2 Ca1 157.23(12) 3_544 4_455 ?
C49 Ca2 Ca1 52.93(17) 1_445 4_455 ?
C42 Ca2 Ca1 174.6(2) 3_544 4_455 ?
C27 Ca2 Ca1 55.7(2) 1_455 4_455 ?
C13 Ca2 Ca1 82.42(12) . 4_455 ?
Ca3 Ca2 Ca1 127.06(3) 4_455 4_455 ?
O1 Ca3 O4 95.1(2) . 4 ?
O1 Ca3 O9 76.67(19) . 3_554 ?
O4 Ca3 O9 169.7(2) 4 3_554 ?
O1 Ca3 O11 173.7(2) . 2_664 ?
O4 Ca3 O11 79.7(2) 4 2_664 ?
O9 Ca3 O11 108.88(18) 3_554 2_664 ?
O1 Ca3 Ca4 38.71(15) . . ?
O4 Ca3 Ca4 126.69(15) 4 . ?
O9 Ca3 Ca4 43.27(12) 3_554 . ?
O11 Ca3 Ca4 147.62(13) 2_664 . ?
O1 Ca3 Ca2 138.88(16) . 4 ?
O4 Ca3 Ca2 51.70(14) 4 4 ?
O9 Ca3 Ca2 138.43(13) 3_554 4 ?
O11 Ca3 Ca2 34.79(12) 2_664 4 ?
Ca4 Ca3 Ca2 177.57(5) . 4 ?
O16 Ca4 O6 99.8(2) 3_554 3_554 ?
O16 Ca4 O2 99.3(2) 3_554 . ?
O6 Ca4 O2 73.14(17) 3_554 . ?
O16 Ca4 O10 84.04(17) 3_554 3_554 ?
O6 Ca4 O10 121.46(19) 3_554 3_554 ?
O2 Ca4 O10 164.5(2) . 3_554 ?
O16 Ca4 O5 98.5(2) 3_554 3_554 ?
O6 Ca4 O5 52.89(19) 3_554 3_554 ?
O2 Ca4 O5 125.2(2) . 3_554 ?
O10 Ca4 O5 68.70(18) 3_554 3_554 ?
O16 Ca4 O1 104.9(2) 3_554 . ?
O6 Ca4 O1 121.52(18) 3_554 . ?
O2 Ca4 O1 51.2(2) . . ?
O10 Ca4 O1 113.28(18) 3_554 . ?
O5 Ca4 O1 156.55(17) 3_554 . ?
O16 Ca4 O9 79.01(17) 3_554 3_554 ?
O6 Ca4 O9 171.88(18) 3_554 3_554 ?
O2 Ca4 O9 114.98(19) . 3_554 ?
O10 Ca4 O9 50.51(12) 3_554 3_554 ?
O5 Ca4 O9 119.17(17) 3_554 3_554 ?
O1 Ca4 O9 66.35(15) . 3_554 ?
O16 Ca4 C1 108.6(2) 3_554 . ?
O6 Ca4 C1 94.2(2) 3_554 . ?
O2 Ca4 C1 24.7(2) . . ?
O10 Ca4 C1 140.1(2) 3_554 . ?
O5 Ca4 C1 140.9(2) 3_554 . ?
O1 Ca4 C1 27.61(19) . . ?
O9 Ca4 C1 93.7(2) 3_554 . ?
O16 Ca4 C20 101.9(2) 3_554 3_554 ?
O6 Ca4 C20 27.7(2) 3_554 3_554 ?
O2 Ca4 C20 100.1(2) . 3_554 ?
O10 Ca4 C20 94.0(2) 3_554 3_554 ?
O5 Ca4 C20 25.3(2) 3_554 3_554 ?
O1 Ca4 C20 143.3(2) . 3_554 ?
O9 Ca4 C20 144.4(2) 3_554 3_554 ?
C1 Ca4 C20 118.67(18) . 3_554 ?
O16 Ca4 C30 84.91(16) 3_554 3_554 ?
O6 Ca4 C30 146.6(2) 3_554 3_554 ?
O2 Ca4 C30 139.1(2) . 3_554 ?
O10 Ca4 C30 25.58(19) 3_554 3_554 ?
O5 Ca4 C30 93.8(2) 3_554 3_554 ?
O1 Ca4 C30 88.3(2) . 3_554 ?
O9 Ca4 C30 25.60(18) 3_554 3_554 ?
C1 Ca4 C30 115.7(2) . 3_554 ?
C20 Ca4 C30 118.9(2) 3_554 3_554 ?
O16 Ca4 Ca1 75.61(14) 3_554 3_554 ?
O6 Ca4 Ca1 85.35(15) 3_554 3_554 ?
O2 Ca4 Ca1 156.85(17) . 3_554 ?
O10 Ca4 Ca1 38.65(12) 3_554 3_554 ?
O5 Ca4 Ca1 36.77(12) 3_554 3_554 ?
O1 Ca4 Ca1 151.89(13) . 3_554 ?
O9 Ca4 Ca1 86.57(11) 3_554 3_554 ?
C1 Ca4 Ca1 175.8(2) . 3_554 ?
C20 Ca4 Ca1 60.00(17) 3_554 3_554 ?
C30 Ca4 Ca1 63.65(16) 3_554 3_554 ?
O16 Ca4 Ca3 80.85(14) 3_554 . ?
O6 Ca4 Ca3 151.66(15) 3_554 . ?
O2 Ca4 Ca3 78.78(16) . . ?
O10 Ca4 Ca3 86.86(12) 3_554 . ?
O5 Ca4 Ca3 155.42(14) 3_554 . ?
O1 Ca4 Ca3 34.38(12) . . ?
O9 Ca4 Ca3 36.35(10) 3_554 . ?
C1 Ca4 Ca3 59.51(17) . . ?
C20 Ca4 Ca3 177.20(18) 3_554 . ?
C30 Ca4 Ca3 61.67(17) 3_554 . ?
Ca1 Ca4 Ca3 121.64(3) 3_554 . ?
C1 O1 Ca3 145.7(6) . . ?
C1 O1 Ca4 88.5(4) . . ?
Ca3 O1 Ca4 106.9(2) . . ?
C1 O2 Ca4 94.8(6) . . ?
C13 O3 Ca2 117.2(5) . . ?
C13 O4 Ca3 155.2(5) . 4_455 ?
C20 O5 Ca1 147.0(6) . . ?
C20 O5 Ca4 94.1(5) . 3 ?
Ca1 O5 Ca4 102.63(18) . 3 ?
C20 O6 Ca4 93.9(4) . 3 ?
C27 O7 Ca2 119.3(6) . 1_655 ?
C27 O8 Ca1 159.5(6) . 4 ?
C30 O9 Ca3 166.6(5) . 3 ?
C30 O9 Ca4 87.7(4) . 3 ?
Ca3 O9 Ca4 100.38(17) 3 3 ?
C30 O10 Ca1 156.8(4) . . ?
C30 O10 Ca4 97.2(4) . 3 ?
Ca1 O10 Ca4 100.55(19) . 3 ?
C42 O11 Ca3 141.4(5) . 2_665 ?
C42 O11 Ca2 89.4(4) . 3_565 ?
Ca3 O11 Ca2 113.94(19) 2_665 3_565 ?
C42 O12 Ca2 95.3(5) . 3_565 ?
C49 O13 Ca1 133.3(5) . 4_565 ?
C49 O13 Ca2 87.3(4) . 1_665 ?
Ca1 O13 Ca2 118.0(2) 4_565 1_665 ?
C49 O14 Ca2 93.9(4) . 1_665 ?
C56 O15 Ca1 141.2(4) . . ?
C56 O16 Ca4 127.2(5) . 3 ?
O2 C1 O1 120.4(7) . . ?
O2 C1 C2 119.8(8) . . ?
O1 C1 C2 119.1(7) . . ?
O2 C1 Ca4 60.6(5) . . ?
O1 C1 Ca4 63.9(4) . . ?
C2 C1 Ca4 168.0(7) . . ?
C3 C2 C7 116.6(7) . . ?
C3 C2 C1 121.5(8) . . ?
C7 C2 C1 121.8(8) . . ?
C2 C3 C4 121.7(9) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C3 C4 C5 122.0(7) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C6 C5 C4 117.8(7) . . ?
C6 C5 C8 121.8(7) . . ?
C4 C5 C8 120.5(7) . . ?
C5 C6 C7 121.8(8) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C6 C7 C2 119.8(7) . . ?
C6 C7 H7 120.1 . . ?
C2 C7 H7 120.1 . . ?
C23 C8 C5 113.4(7) . . ?
C23 C8 C9 106.9(4) . . ?
C5 C8 C9 109.9(7) . . ?
C23 C8 C16 111.6(6) . . ?
C5 C8 C16 108.0(4) . . ?
C9 C8 C16 106.9(7) . . ?
C10 C9 C15 114.7(7) . . ?
C10 C9 C8 124.7(6) . . ?
C15 C9 C8 120.6(6) . . ?
C9 C10 C11 120.3(7) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 122.5(7) . . ?
C12 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
C11 C12 C14 117.4(7) . . ?
C11 C12 C13 121.3(7) . . ?
C14 C12 C13 121.2(6) . . ?
O4 C13 O3 125.0(7) . . ?
O4 C13 C12 118.5(6) . . ?
O3 C13 C12 116.4(6) . . ?
O4 C13 Ca2 83.3(4) . . ?
C12 C13 Ca2 158.1(4) . . ?
C15 C14 C12 121.2(7) . . ?
C15 C14 H14 119.4 . . ?
C12 C14 H14 119.4 . . ?
C14 C15 C9 123.6(7) . . ?
C14 C15 H15 118.2 . . ?
C9 C15 H15 118.2 . . ?
C17 C16 C22 116.9(6) . . ?
C17 C16 C8 125.6(6) . . ?
C22 C16 C8 117.4(6) . . ?
C16 C17 C18 121.4(7) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C17 C18 C19 119.0(7) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C21 C19 C18 119.2(6) . . ?
C21 C19 C20 122.5(8) . . ?
C18 C19 C20 118.3(7) . . ?
O5 C20 O6 118.6(7) . . ?
O5 C20 C19 121.3(8) . . ?
O6 C20 C19 119.5(7) . . ?
O5 C20 Ca4 60.6(4) . 3 ?
O6 C20 Ca4 58.4(4) . 3 ?
C19 C20 Ca4 166.8(6) . 3 ?
C22 C21 C19 122.2(7) . . ?
C22 C21 H21 118.9 . . ?
C19 C21 H21 118.9 . . ?
C21 C22 C16 121.0(7) . . ?
C21 C22 H22 119.5 . . ?
C16 C22 H22 119.5 . . ?
C29 C23 C24 118.5(7) . . ?
C29 C23 C8 125.0(6) . . ?
C24 C23 C8 116.4(7) . . ?
C23 C24 C25 120.3(8) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C26 C25 C24 121.2(7) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C25 C26 C28 118.0(7) . . ?
C25 C26 C27 121.1(7) . . ?
C28 C26 C27 120.7(8) . . ?
O7 C27 O8 126.5(8) . . ?
O7 C27 C26 118.1(9) . . ?
O8 C27 C26 115.4(9) . . ?
O8 C27 Ca2 85.7(5) . 1_655 ?
C26 C27 Ca2 158.9(7) . 1_655 ?
C29 C28 C26 119.3(7) . . ?
C29 C28 H28 120.3 . . ?
C26 C28 H28 120.3 . . ?
C23 C29 C28 122.5(7) . . ?
C23 C29 H29 118.8 . . ?
C28 C29 H29 118.8 . . ?
O9 C30 O10 121.3(5) . . ?
O9 C30 C31 119.1(7) . . ?
O10 C30 C31 119.3(7) . . ?
O9 C30 Ca4 66.7(3) . 3 ?
O10 C30 Ca4 57.2(3) . 3 ?
C31 C30 Ca4 158.4(4) . 3 ?
C32 C31 C36 118.4(5) . . ?
C32 C31 C30 123.4(7) . . ?
C36 C31 C30 118.2(6) . . ?
C31 C32 C33 122.5(6) . . ?
C31 C32 H32 118.7 . . ?
C33 C32 H32 118.7 . . ?
C34 C33 C32 118.5(6) . . ?
C34 C33 H33 120.7 . . ?
C32 C33 H33 120.7 . . ?
C35 C34 C33 118.1(5) . . ?
C35 C34 C37 119.9(6) . . ?
C33 C34 C37 122.0(6) . . ?
C36 C35 C34 122.6(6) . . ?
C36 C35 H35 118.7 . . ?
C34 C35 H35 118.7 . . ?
C35 C36 C31 119.8(6) . . ?
C35 C36 H36 120.1 . . ?
C31 C36 H36 120.1 . . ?
C38 C37 C34 113.0(6) . . ?
C38 C37 C52 112.0(6) . . ?
C34 C37 C52 105.2(4) . . ?
C38 C37 C45 106.2(4) . . ?
C34 C37 C45 111.4(6) . . ?
C52 C37 C45 109.2(6) . . ?
C39 C38 C44 117.2(6) . . ?
C39 C38 C37 119.5(6) . . ?
C44 C38 C37 123.3(6) . . ?
C40 C39 C38 122.7(7) . . ?
C40 C39 H39 118.7 . . ?
C38 C39 H39 118.7 . . ?
C39 C40 C41 119.1(7) . . ?
C39 C40 H40 120.5 . . ?
C41 C40 H40 120.5 . . ?
C43 C41 C40 120.1(6) . . ?
C43 C41 C42 119.7(7) . . ?
C40 C41 C42 120.2(7) . . ?
O12 C42 O11 120.6(6) . . ?
O12 C42 C41 119.0(7) . . ?
O11 C42 C41 120.4(7) . . ?
O12 C42 Ca2 58.3(4) . 3_565 ?
O11 C42 Ca2 64.1(4) . 3_565 ?
C41 C42 Ca2 164.3(5) . 3_565 ?
C41 C43 C44 121.6(7) . . ?
C41 C43 H43 119.2 . . ?
C44 C43 H43 119.2 . . ?
C38 C44 C43 119.1(6) . . ?
C38 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C46 C45 C51 118.9(6) . . ?
C46 C45 C37 118.3(6) . . ?
C51 C45 C37 122.7(6) . . ?
C45 C46 C47 121.1(7) . . ?
C45 C46 H46 119.5 . . ?
C47 C46 H46 119.5 . . ?
C48 C47 C46 119.0(6) . . ?
C48 C47 H47 120.5 . . ?
C46 C47 H47 120.5 . . ?
C47 C48 C50 120.7(6) . . ?
C47 C48 C49 120.4(7) . . ?
C50 C48 C49 118.9(7) . . ?
O14 C49 O13 124.1(6) . . ?
O14 C49 C48 119.8(7) . . ?
O13 C49 C48 115.9(7) . . ?
O14 C49 Ca2 60.3(4) . 1_665 ?
O13 C49 Ca2 65.3(4) . 1_665 ?
C48 C49 Ca2 162.2(6) . 1_665 ?
C51 C50 C48 120.1(7) . . ?
C51 C50 H50 119.9 . . ?
C48 C50 H50 119.9 . . ?
C50 C51 C45 120.0(7) . . ?
C50 C51 H51 120.0 . . ?
C45 C51 H51 120.0 . . ?
C53 C52 C58 117.3(6) . . ?
C53 C52 C37 123.7(6) . . ?
C58 C52 C37 119.0(6) . . ?
C54 C53 C52 120.8(6) . . ?
C54 C53 H53 119.6 . . ?
C52 C53 H53 119.6 . . ?
C55 C54 C53 121.9(7) . . ?
C55 C54 H54 119.1 . . ?
C53 C54 H54 119.1 . . ?
C54 C55 C57 118.1(6) . . ?
C54 C55 C56 121.6(7) . 1_655 ?
C57 C55 C56 120.2(6) . 1_655 ?
O16 C56 O15 122.5(6) . . ?
O16 C56 C55 120.0(7) . 1_455 ?
O15 C56 C55 117.5(6) . 1_455 ?
C58 C57 C55 120.7(6) . . ?
C58 C57 H57 119.7 . . ?
C55 C57 H57 119.7 . . ?
C57 C58 C52 121.0(6) . . ?
C57 C58 H58 119.5 . . ?
C52 C58 H58 119.5 . . ?

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
Ca4 O2 C1 O1 -23.3(10) . . . . ?
Ca4 O2 C1 C2 166.2(8) . . . . ?
Ca3 O1 C1 O2 -96.0(11) . . . . ?
Ca4 O1 C1 O2 22.6(10) . . . . ?
Ca3 O1 C1 C2 74.5(14) . . . . ?
Ca4 O1 C1 C2 -166.9(8) . . . . ?
Ca3 O1 C1 Ca4 -118.6(10) . . . . ?
O2 C1 C2 C3 10.7(14) . . . . ?
O1 C1 C2 C3 -159.9(9) . . . . ?
Ca4 C1 C2 C3 99(3) . . . . ?
O2 C1 C2 C7 -174.7(9) . . . . ?
O1 C1 C2 C7 14.8(13) . . . . ?
Ca4 C1 C2 C7 -86(3) . . . . ?
C7 C2 C3 C4 6.8(13) . . . . ?
C1 C2 C3 C4 -178.3(8) . . . . ?
C2 C3 C4 C5 -7.3(14) . . . . ?
C3 C4 C5 C6 4.3(13) . . . . ?
C3 C4 C5 C8 -174.5(8) . . . . ?
C4 C5 C6 C7 -1.3(12) . . . . ?
C8 C5 C6 C7 177.5(7) . . . . ?
C5 C6 C7 C2 1.2(12) . . . . ?
C3 C2 C7 C6 -3.8(12) . . . . ?
C1 C2 C7 C6 -178.7(8) . . . . ?
C6 C5 C8 C23 -162.3(7) . . . . ?
C4 C5 C8 C23 16.4(10) . . . . ?
C6 C5 C8 C9 78.2(9) . . . . ?
C4 C5 C8 C9 -103.1(9) . . . . ?
C6 C5 C8 C16 -38.1(12) . . . . ?
C4 C5 C8 C16 140.7(7) . . . . ?
C23 C8 C9 C10 -135.9(7) . . . . ?
C5 C8 C9 C10 -12.4(11) . . . . ?
C16 C8 C9 C10 104.5(8) . . . . ?
C23 C8 C9 C15 43.2(9) . . . . ?
C5 C8 C9 C15 166.7(6) . . . . ?
C16 C8 C9 C15 -76.4(8) . . . . ?
C15 C9 C10 C11 -2.2(11) . . . . ?
C8 C9 C10 C11 177.0(7) . . . . ?
C9 C10 C11 C12 -1.1(12) . . . . ?
C10 C11 C12 C14 2.6(12) . . . . ?
C10 C11 C12 C13 -177.7(7) . . . . ?
Ca3 O4 C13 O3 -71.6(16) 4_455 . . . ?
Ca3 O4 C13 C12 111.1(11) 4_455 . . . ?
Ca3 O4 C13 Ca2 -67.3(12) 4_455 . . . ?
Ca2 O3 C13 O4 6.3(10) . . . . ?
Ca2 O3 C13 C12 -176.3(4) . . . . ?
C11 C12 C13 O4 13.4(11) . . . . ?
C14 C12 C13 O4 -166.9(7) . . . . ?
C11 C12 C13 O3 -164.1(7) . . . . ?
C14 C12 C13 O3 15.5(10) . . . . ?
C11 C12 C13 Ca2 -170.7(10) . . . . ?
C14 C12 C13 Ca2 9.0(17) . . . . ?
C11 C12 C14 C15 -0.7(11) . . . . ?
C13 C12 C14 C15 179.7(7) . . . . ?
C12 C14 C15 C9 -2.8(12) . . . . ?
C10 C9 C15 C14 4.2(11) . . . . ?
C8 C9 C15 C14 -175.0(7) . . . . ?
C23 C8 C16 C17 -104.7(9) . . . . ?
C5 C8 C16 C17 130.0(7) . . . . ?
C9 C8 C16 C17 11.8(10) . . . . ?
C23 C8 C16 C22 76.7(7) . . . . ?
C5 C8 C16 C22 -48.6(10) . . . . ?
C9 C8 C16 C22 -166.8(6) . . . . ?
C22 C16 C17 C18 -3.7(10) . . . . ?
C8 C16 C17 C18 177.7(7) . . . . ?
C16 C17 C18 C19 6.2(12) . . . . ?
C17 C18 C19 C21 -5.2(12) . . . . ?
C17 C18 C19 C20 174.6(7) . . . . ?
Ca1 O5 C20 O6 -114.3(10) . . . . ?
Ca4 O5 C20 O6 6.6(9) 3 . . . ?
Ca1 O5 C20 C19 74.2(14) . . . . ?
Ca4 O5 C20 C19 -164.9(8) 3 . . . ?
Ca1 O5 C20 Ca4 -120.9(10) . . . 3 ?
Ca4 O6 C20 O5 -6.8(9) 3 . . . ?
Ca4 O6 C20 C19 164.9(7) 3 . . . ?
C21 C19 C20 O5 14.5(14) . . . . ?
C18 C19 C20 O5 -165.3(8) . . . . ?
C21 C19 C20 O6 -156.9(9) . . . . ?
C18 C19 C20 O6 23.3(13) . . . . ?
C21 C19 C20 Ca4 -80(3) . . . 3 ?
C18 C19 C20 Ca4 100(3) . . . 3 ?
C18 C19 C21 C22 1.9(13) . . . . ?
C20 C19 C21 C22 -177.9(8) . . . . ?
C19 C21 C22 C16 0.6(13) . . . . ?
C17 C16 C22 C21 0.2(11) . . . . ?
C8 C16 C22 C21 179.0(7) . . . . ?
C5 C8 C23 C29 107.6(8) . . . . ?
C9 C8 C23 C29 -131.1(7) . . . . ?
C16 C8 C23 C29 -14.6(10) . . . . ?
C5 C8 C23 C24 -75.6(8) . . . . ?
C9 C8 C23 C24 45.6(9) . . . . ?
C16 C8 C23 C24 162.2(6) . . . . ?
C29 C23 C24 C25 1.0(12) . . . . ?
C8 C23 C24 C25 -176.0(7) . . . . ?
C23 C24 C25 C26 1.3(12) . . . . ?
C24 C25 C26 C28 -1.1(12) . . . . ?
C24 C25 C26 C27 174.8(7) . . . . ?
Ca2 O7 C27 O8 -8.3(12) 1_655 . . . ?
Ca2 O7 C27 C26 175.6(5) 1_655 . . . ?
Ca1 O8 C27 O7 -45(2) 4 . . . ?
Ca1 O8 C27 C26 131.7(14) 4 . . . ?
Ca1 O8 C27 Ca2 -50.0(17) 4 . . 1_655 ?
C25 C26 C27 O7 9.6(12) . . . . ?
C28 C26 C27 O7 -174.6(8) . . . . ?
C25 C26 C27 O8 -166.9(8) . . . . ?
C28 C26 C27 O8 8.8(11) . . . . ?
C25 C26 C27 Ca2 18(2) . . . 1_655 ?
C28 C26 C27 Ca2 -166.5(12) . . . 1_655 ?
C25 C26 C28 C29 -1.4(12) . . . . ?
C27 C26 C28 C29 -177.3(8) . . . . ?
C24 C23 C29 C28 -3.6(12) . . . . ?
C8 C23 C29 C28 173.1(8) . . . . ?
C26 C28 C29 C23 3.8(13) . . . . ?
Ca3 O9 C30 O10 145.4(16) 3 . . . ?
Ca4 O9 C30 O10 17.8(6) 3 . . . ?
Ca3 O9 C30 C31 -29(2) 3 . . . ?
Ca4 O9 C30 C31 -156.8(4) 3 . . . ?
Ca3 O9 C30 Ca4 127.6(18) 3 . . 3 ?
Ca1 O10 C30 O9 120.3(11) . . . . ?
Ca4 O10 C30 O9 -19.5(6) 3 . . . ?
Ca1 O10 C30 C31 -65.2(14) . . . . ?
Ca4 O10 C30 C31 155.1(4) 3 . . . ?
Ca1 O10 C30 Ca4 139.7(13) . . . 3 ?
O9 C30 C31 C32 -22.8(9) . . . . ?
O10 C30 C31 C32 162.5(6) . . . . ?
Ca4 C30 C31 C32 -123.0(14) 3 . . . ?
O9 C30 C31 C36 157.2(6) . . . . ?
O10 C30 C31 C36 -17.4(8) . . . . ?
Ca4 C30 C31 C36 57.1(17) 3 . . . ?
C36 C31 C32 C33 -1.5(10) . . . . ?
C30 C31 C32 C33 178.5(6) . . . . ?
C31 C32 C33 C34 1.9(10) . . . . ?
C32 C33 C34 C35 -2.4(9) . . . . ?
C32 C33 C34 C37 -178.7(6) . . . . ?
C33 C34 C35 C36 2.6(10) . . . . ?
C37 C34 C35 C36 179.1(6) . . . . ?
C34 C35 C36 C31 -2.3(10) . . . . ?
C32 C31 C36 C35 1.7(9) . . . . ?
C30 C31 C36 C35 -178.4(6) . . . . ?
C35 C34 C37 C38 -171.5(6) . . . . ?
C33 C34 C37 C38 4.8(8) . . . . ?
C35 C34 C37 C52 -49.0(8) . . . . ?
C33 C34 C37 C52 127.3(6) . . . . ?
C35 C34 C37 C45 69.1(7) . . . . ?
C33 C34 C37 C45 -114.6(7) . . . . ?
C34 C37 C38 C39 -72.7(8) . . . . ?
C52 C37 C38 C39 168.8(6) . . . . ?
C45 C37 C38 C39 49.7(8) . . . . ?
C34 C37 C38 C44 109.7(7) . . . . ?
C52 C37 C38 C44 -8.9(9) . . . . ?
C45 C37 C38 C44 -128.0(7) . . . . ?
C44 C38 C39 C40 3.9(10) . . . . ?
C37 C38 C39 C40 -173.9(6) . . . . ?
C38 C39 C40 C41 -3.2(11) . . . . ?
C39 C40 C41 C43 -0.5(11) . . . . ?
C39 C40 C41 C42 178.1(7) . . . . ?
Ca2 O12 C42 O11 15.9(8) 3_565 . . . ?
Ca2 O12 C42 C41 -162.1(6) 3_565 . . . ?
Ca3 O11 C42 O12 114.5(8) 2_665 . . . ?
Ca2 O11 C42 O12 -15.1(8) 3_565 . . . ?
Ca3 O11 C42 C41 -67.5(11) 2_665 . . . ?
Ca2 O11 C42 C41 163.0(7) 3_565 . . . ?
Ca3 O11 C42 Ca2 129.5(8) 2_665 . . 3_565 ?
C43 C41 C42 O12 -18.9(11) . . . . ?
C40 C41 C42 O12 162.5(8) . . . . ?
C43 C41 C42 O11 163.1(8) . . . . ?
C40 C41 C42 O11 -15.6(11) . . . . ?
C43 C41 C42 Ca2 -94(2) . . . 3_565 ?
C40 C41 C42 Ca2 87(2) . . . 3_565 ?
C40 C41 C43 C44 3.4(11) . . . . ?
C42 C41 C43 C44 -175.3(7) . . . . ?
C39 C38 C44 C43 -1.0(10) . . . . ?
C37 C38 C44 C43 176.7(6) . . . . ?
C41 C43 C44 C38 -2.6(11) . . . . ?
C38 C37 C45 C46 45.9(8) . . . . ?
C34 C37 C45 C46 169.3(6) . . . . ?
C52 C37 C45 C46 -75.0(8) . . . . ?
C38 C37 C45 C51 -134.3(7) . . . . ?
C34 C37 C45 C51 -10.9(9) . . . . ?
C52 C37 C45 C51 104.8(7) . . . . ?
C51 C45 C46 C47 -3.2(11) . . . . ?
C37 C45 C46 C47 176.6(6) . . . . ?
C45 C46 C47 C48 0.8(11) . . . . ?
C46 C47 C48 C50 1.0(11) . . . . ?
C46 C47 C48 C49 -177.0(7) . . . . ?
Ca2 O14 C49 O13 14.8(9) 1_665 . . . ?
Ca2 O14 C49 C48 -159.5(7) 1_665 . . . ?
Ca1 O13 C49 O14 112.9(9) 4_565 . . . ?
Ca2 O13 C49 O14 -14.2(9) 1_665 . . . ?
Ca1 O13 C49 C48 -72.6(10) 4_565 . . . ?
Ca2 O13 C49 C48 160.4(7) 1_665 . . . ?
Ca1 O13 C49 Ca2 127.0(6) 4_565 . . 1_665 ?
C47 C48 C49 O14 159.6(8) . . . . ?
C50 C48 C49 O14 -18.4(12) . . . . ?
C47 C48 C49 O13 -15.1(11) . . . . ?
C50 C48 C49 O13 166.9(7) . . . . ?
C47 C48 C49 Ca2 74.5(19) . . . 1_665 ?
C50 C48 C49 Ca2 -103.5(19) . . . 1_665 ?
C47 C48 C50 C51 -0.4(11) . . . . ?
C49 C48 C50 C51 177.6(7) . . . . ?
C48 C50 C51 C45 -2.1(11) . . . . ?
C46 C45 C51 C50 3.8(11) . . . . ?
C37 C45 C51 C50 -176.0(6) . . . . ?
C38 C37 C52 C53 -105.1(8) . . . . ?
C34 C37 C52 C53 131.8(7) . . . . ?
C45 C37 C52 C53 12.2(9) . . . . ?
C38 C37 C52 C58 76.4(7) . . . . ?
C34 C37 C52 C58 -46.8(8) . . . . ?
C45 C37 C52 C58 -166.4(6) . . . . ?
C58 C52 C53 C54 2.8(11) . . . . ?
C37 C52 C53 C54 -175.7(7) . . . . ?
C52 C53 C54 C55 0.3(12) . . . . ?
C53 C54 C55 C57 -4.0(12) . . . . ?
C53 C54 C55 C56 176.1(7) . . . 1_655 ?
Ca4 O16 C56 O15 24.0(9) 3 . . . ?
Ca4 O16 C56 C55 -158.3(5) 3 . . 1_455 ?
Ca1 O15 C56 O16 -41.1(11) . . . . ?
Ca1 O15 C56 C55 141.1(6) . . . 1_455 ?
C54 C55 C57 C58 4.5(10) . . . . ?
C56 C55 C57 C58 -175.6(6) 1_655 . . . ?
C55 C57 C58 C52 -1.4(10) . . . . ?
C53 C52 C58 C57 -2.3(10) . . . . ?
C37 C52 C58 C57 176.3(6) . . . . ?

_refine_diff_density_max         1.186
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.059



