#------------------------------------------------------------------------------
#$Date: 2024-03-04 22:34:55 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290232 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/29/7062980.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7062980
loop_
_publ_author_name
'Zhang, Jinfang'
'Zhao, Shunchang'
'Tao, Xingyu'
'Chen, Qinghan'
'Yin, Dejing'
'Zhang, Chi'
_publ_section_title
;
 An AIE-ligand-based coordination polymer with a new wheel-shaped Cd6
 cluster, a unique bamboo-like architecture and highly efficient
 dual-response sensing properties
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3656
_journal_page_last               3664
_journal_paper_doi               10.1039/D3NJ04960D
_journal_volume                  48
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C168 H96 Cd6 O28 S, [+ solvents]'
_chemical_formula_sum            'C168 H96 Cd6 O28 S'
_chemical_formula_weight         3268.90
_space_group_crystal_system      trigonal
_space_group_IT_number           159
_space_group_name_Hall           'P 3 -2c'
_space_group_name_H-M_alt        'P 3 1 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-12-21
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-01-16 deposited with the CCDC.	2024-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   19.7106(8)
_cell_length_b                   19.7106(8)
_cell_length_c                   26.2488(15)
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      68.261
_cell_measurement_theta_min      2.587
_cell_volume                     8831.6(7)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       APEX-3
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  ' Bruker D8 VENTURE CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1138
_diffrn_reflns_av_unetI/netI     0.0992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            46406
_diffrn_reflns_point_group_measured_fraction_full 0.929
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.467
_diffrn_reflns_theta_min         2.588
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.288
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1488 before and 0.0768 after correction.
The Ratio of minimum to maximum transmission is 0.7064.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_description       block
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.478(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         10063
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0523P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1400
_reflns_Friedel_coverage         0.853
_reflns_Friedel_fraction_full    0.857
_reflns_Friedel_fraction_max     0.854
_reflns_number_gt                6095
_reflns_number_total             10063
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj04960d2.cif
_cod_data_source_block           20231220_hg_3_0m
_cod_depositor_comments          'Adding full bibliography for 7062980.cif.'
_cod_original_cell_volume        8831.6(9)
_cod_database_code               7062980
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.572
_shelx_estimated_absorpt_t_min   0.572
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.522(18)
 0.478(18)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Restrained distances
 C43-C40
 1.53 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C18) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C11(H11), C13(H13), C14(H14),
 C19(H19), C20(H20), C21(H21), C22(H22), C28(H28), C27(H27), C26(H26), C25(H25),
  C31(H31), C32(H32), C34(H34), C35(H35), C38(H38), C39(H39), C41(H41),
 C42(H42), C47(H47), C48(H48), C49(H49), C50(H50), C53(H53), C54(H54), C55(H55),
  C56(H56)
5.b Fitted hexagon refined as free rotating group:
 C17(C18,C19,C20,C21,C22), C23(C28,C27,C26,C25,C24), C46(C47,C48,C49,C50,C51),
 C53(C54,C55,C56,C57,C52)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'
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
Cd1 Cd 0.09806(6) 0.89627(6) 0.68589(2) 0.0517(3) Uani 1 1 d . . . . .
Cd2 Cd 0.09800(7) 0.89615(6) 0.19080(2) 0.0511(3) Uani 1 1 d . . . . .
S1 S 0.000000 1.000000 0.66676(17) 0.0485(9) Uani 1 3 d S T P . .
O1 O 0.2886(6) 1.0890(6) 0.2361(3) 0.068(3) Uani 1 1 d . . . . .
O2 O 0.1681(6) 0.9946(5) 0.2491(4) 0.055(2) Uani 1 1 d . . . . .
O3 O 0.0964(6) 0.8007(6) 0.2406(3) 0.069(3) Uani 1 1 d . . . . .
O4 O -0.0128(7) 0.8069(7) 0.2480(4) 0.084(4) Uani 1 1 d . . . . .
O5 O 0.0940(7) 0.7996(6) 0.6367(4) 0.072(3) Uani 1 1 d . . . . .
O6 O -0.0127(7) 0.8064(7) 0.6308(4) 0.080(3) Uani 1 1 d . . . . .
O7 O 0.000000 1.000000 0.6105(5) 0.072(4) Uani 1 3 d S T P . .
O8 O 0.0000(4) 0.9316(4) 0.6891(2) 0.0457(14) Uani 1 1 d . . . . .
O9 O 0.1680(6) 0.9940(5) 0.6299(4) 0.055(2) Uani 1 1 d . . . . .
O10 O 0.2869(6) 1.0881(6) 0.6406(3) 0.070(3) Uani 1 1 d . . . . .
C1 C 0.2372(8) 1.0278(8) 0.2610(4) 0.054(3) Uani 1 1 d . . . . .
C2 C 0.2674(7) 1.0042(7) 0.3058(5) 0.042(3) Uani 1 1 d . . . . .
C3 C 0.3370(7) 1.0502(7) 0.3239(4) 0.052(3) Uani 1 1 d . . . . .
H3 H 0.370133 1.099031 0.307816 0.063 Uiso 1 1 calc R U . . .
C4 C 0.3650(9) 1.0276(9) 0.3690(6) 0.059(4) Uani 1 1 d . . . . .
H4 H 0.415515 1.061080 0.382843 0.071 Uiso 1 1 calc R U . . .
C5 C 0.3159(6) 0.9570(6) 0.3901(4) 0.037(2) Uani 1 1 d . . . . .
C6 C 0.2419(8) 0.9105(8) 0.3715(5) 0.064(4) Uani 1 1 d . . . . .
H6 H 0.208137 0.861819 0.387480 0.077 Uiso 1 1 calc R U . . .
C7 C 0.2148(8) 0.9335(9) 0.3291(5) 0.075(4) Uani 1 1 d . . . . .
H7 H 0.162826 0.902258 0.316744 0.090 Uiso 1 1 calc R U . . .
C8 C 0.3383(6) 0.9334(6) 0.4379(4) 0.041(2) Uani 1 1 d . . . . .
C9 C 0.3145(7) 0.9574(7) 0.4862(4) 0.043(3) Uani 1 1 d . . . . .
C10 C 0.3654(8) 1.0299(8) 0.5103(5) 0.054(3) Uani 1 1 d . . . . .
H10 H 0.416680 1.063093 0.497450 0.064 Uiso 1 1 calc R U . . .
C11 C 0.3399(7) 1.0508(7) 0.5513(4) 0.051(3) Uani 1 1 d . . . . .
H11 H 0.373421 1.101319 0.565153 0.061 Uiso 1 1 calc R U . . .
C12 C 0.2664(7) 1.0033(7) 0.5761(5) 0.049(3) Uani 1 1 d . . . . .
C13 C 0.2181(8) 0.9299(9) 0.5481(5) 0.076(5) Uani 1 1 d . . . . .
H13 H 0.167515 0.894660 0.561216 0.091 Uiso 1 1 calc R U . . .
C14 C 0.2402(7) 0.9093(8) 0.5058(4) 0.059(3) Uani 1 1 d . . . . .
H14 H 0.205179 0.861657 0.489054 0.071 Uiso 1 1 calc R U . . .
C15 C 0.2358(8) 1.0266(9) 0.6172(4) 0.060(3) Uani 1 1 d . . . . .
C16 C 0.3785(6) 0.8932(6) 0.4380(5) 0.046(3) Uani 1 1 d . . . . .
C17 C 0.4006(5) 0.8627(5) 0.3942(4) 0.065(4) Uani 1 1 d G . . . .
C18 C 0.4275(5) 0.8140(5) 0.4120(4) 0.065(4) Uani 1 1 d G U . . .
C19 C 0.4494(6) 0.7746(5) 0.3777(5) 0.101(7) Uani 1 1 d G . . . .
H19 H 0.467752 0.741312 0.389844 0.121 Uiso 1 1 calc R U . . .
C20 C 0.4443(6) 0.7840(6) 0.3256(5) 0.136(11) Uani 1 1 d G . . . .
H20 H 0.459283 0.757149 0.302154 0.163 Uiso 1 1 calc R U . . .
C21 C 0.4174(7) 0.8328(7) 0.3078(3) 0.113(8) Uani 1 1 d G . . . .
H21 H 0.414001 0.839224 0.272205 0.135 Uiso 1 1 calc R U . . .
C22 C 0.3956(6) 0.8721(5) 0.3421(4) 0.073(4) Uani 1 1 d G . . . .
H22 H 0.377190 0.905463 0.329946 0.088 Uiso 1 1 calc R U . . .
C23 C 0.4003(5) 0.8618(4) 0.4820(4) 0.059(4) Uani 1 1 d G . . . .
C28 C 0.3974(6) 0.8740(5) 0.5339(4) 0.081(5) Uani 1 1 d G . . . .
H28 H 0.379585 0.908003 0.545588 0.097 Uiso 1 1 calc R U . . .
C27 C 0.4206(7) 0.8364(7) 0.5688(4) 0.114(8) Uani 1 1 d G . . . .
H27 H 0.418603 0.844742 0.604242 0.137 Uiso 1 1 calc R U . . .
C26 C 0.4466(6) 0.7866(7) 0.5517(5) 0.142(12) Uani 1 1 d G . . . .
H26 H 0.462465 0.760913 0.575494 0.170 Uiso 1 1 calc R U . . .
C25 C 0.4495(6) 0.7744(5) 0.4998(5) 0.093(7) Uani 1 1 d G . . . .
H25 H 0.467310 0.740345 0.488093 0.111 Uiso 1 1 calc R U . . .
C24 C 0.4263(5) 0.8120(5) 0.4649(4) 0.075(5) Uani 1 1 d G . . . .
C29 C 0.0337(10) 0.7783(9) 0.6169(5) 0.061(3) Uani 1 1 d . . . . .
C30 C 0.0016(8) 0.7203(8) 0.5733(7) 0.057(4) Uani 1 1 d . . . . .
C31 C 0.0543(8) 0.7002(9) 0.5487(5) 0.060(3) Uani 1 1 d . . . . .
H31 H 0.105549 0.719316 0.561867 0.072 Uiso 1 1 calc R U . . .
C32 C 0.0321(7) 0.6560(8) 0.5085(5) 0.050(3) Uani 1 1 d . . . . .
H32 H 0.068654 0.643762 0.493777 0.060 Uiso 1 1 calc R U . . .
C33 C -0.0414(7) 0.6249(7) 0.4850(5) 0.047(3) Uani 1 1 d . . . . .
C34 C -0.0924(8) 0.6442(8) 0.5095(5) 0.062(3) Uani 1 1 d . . . . .
H34 H -0.144506 0.621956 0.497192 0.075 Uiso 1 1 calc R U . . .
C35 C -0.0708(7) 0.6933(8) 0.5503(5) 0.058(3) Uani 1 1 d . . . . .
H35 H -0.105683 0.709294 0.563162 0.070 Uiso 1 1 calc R U . . .
C36 C -0.0645(6) 0.5769(5) 0.4381(4) 0.037(2) Uani 1 1 d . . . . .
C37 C -0.0416(7) 0.6254(7) 0.3919(5) 0.042(3) Uani 1 1 d . . . . .
C38 C 0.0325(9) 0.6549(9) 0.3700(5) 0.062(4) Uani 1 1 d . . . . .
H38 H 0.069059 0.642768 0.384959 0.074 Uiso 1 1 calc R U . . .
C39 C 0.0534(8) 0.7011(9) 0.3274(5) 0.065(4) Uani 1 1 d . . . . .
H39 H 0.102323 0.717655 0.311255 0.078 Uiso 1 1 calc R U . . .
C40 C 0.0028(8) 0.7231(7) 0.3085(5) 0.053(4) Uani 1 1 d D . . . .
C41 C -0.0686(8) 0.6947(9) 0.3254(5) 0.059(3) Uani 1 1 d . . . . .
H41 H -0.103947 0.707830 0.309712 0.071 Uiso 1 1 calc R U . . .
C42 C -0.0917(7) 0.6431(7) 0.3685(4) 0.055(3) Uani 1 1 d . . . . .
H42 H -0.143868 0.620702 0.380834 0.066 Uiso 1 1 calc R U . . .
C43 C 0.0323(9) 0.7775(9) 0.2609(5) 0.065(4) Uani 1 1 d D . . . .
C44 C -0.1029(6) 0.4984(6) 0.4383(5) 0.042(2) Uani 1 1 d . . . . .
C46 C -0.1888(5) 0.3713(5) 0.4116(4) 0.076(5) Uani 1 1 d G . . . .
C47 C -0.2316(5) 0.3107(4) 0.3775(5) 0.096(7) Uani 1 1 d G . . . .
H47 H -0.268918 0.260281 0.389766 0.115 Uiso 1 1 calc R U . . .
C48 C -0.2196(6) 0.3239(5) 0.3254(5) 0.106(7) Uani 1 1 d G . . . .
H48 H -0.248851 0.282538 0.302059 0.128 Uiso 1 1 calc R U . . .
C49 C -0.1650(7) 0.3977(7) 0.3074(3) 0.093(6) Uani 1 1 d G . . . .
H49 H -0.156826 0.406775 0.271805 0.112 Uiso 1 1 calc R U . . .
C50 C -0.1222(5) 0.4583(4) 0.3415(4) 0.065(4) Uani 1 1 d G . . . .
H50 H -0.084867 0.508757 0.329258 0.079 Uiso 1 1 calc R U . . .
C51 C -0.1341(5) 0.4451(4) 0.3936(3) 0.055(4) Uani 1 1 d G . . . .
C53 C -0.1232(5) 0.4595(4) 0.5345(4) 0.071(4) Uani 1 1 d G . . . .
H53 H -0.086077 0.510275 0.546402 0.085 Uiso 1 1 calc R U . . .
C54 C -0.1652(7) 0.3994(7) 0.5692(3) 0.094(6) Uani 1 1 d G . . . .
H54 H -0.156905 0.409249 0.604696 0.113 Uiso 1 1 calc R U . . .
C55 C -0.2195(6) 0.3251(6) 0.5518(5) 0.108(8) Uani 1 1 d G . . . .
H55 H -0.248229 0.284066 0.575465 0.130 Uiso 1 1 calc R U . . .
C56 C -0.2316(5) 0.3107(4) 0.4998(5) 0.098(7) Uani 1 1 d G . . . .
H56 H -0.268725 0.259909 0.487942 0.118 Uiso 1 1 calc R U . . .
C57 C -0.1896(5) 0.3707(5) 0.4652(4) 0.078(5) Uani 1 1 d G . . . .
C52 C -0.1353(5) 0.4451(4) 0.4825(4) 0.059(4) Uani 1 1 d G . . . .
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'
Cd Cd 0.1185 4.6533 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 Cd2 137.2(3) 5_675 6 ?
O1 Cd1 O2 53.8(3) 5_675 5_675 ?
O1 Cd1 O6 146.0(4) 5_675 . ?
O1 Cd1 O8 137.3(3) 5_675 . ?
O1 Cd1 C29 119.9(4) 5_675 . ?
O2 Cd1 Cd2 119.0(2) 5_675 6 ?
O2 Cd1 C29 172.9(4) 5_675 . ?
O4 Cd1 Cd2 48.4(3) 6 6 ?
O4 Cd1 O1 88.9(4) 6 5_675 ?
O4 Cd1 O2 91.1(4) 6 5_675 ?
O4 Cd1 O6 81.4(4) 6 . ?
O4 Cd1 O8 74.3(3) 6 . ?
O4 Cd1 C29 92.1(5) 6 . ?
O5 Cd1 Cd2 89.5(3) . 6 ?
O5 Cd1 O1 95.5(3) . 5_675 ?
O5 Cd1 O2 147.8(4) . 5_675 ?
O5 Cd1 O4 98.4(4) . 6 ?
O5 Cd1 O6 54.4(4) . . ?
O5 Cd1 O8 125.3(3) . . ?
O5 Cd1 C29 25.1(4) . . ?
O6 Cd1 Cd2 42.2(2) . 6 ?
O6 Cd1 O2 157.7(3) . 5_675 ?
O6 Cd1 C29 29.4(4) . . ?
O8 Cd1 Cd2 44.80(17) . 6 ?
O8 Cd1 O2 86.9(3) . 5_675 ?
O8 Cd1 O6 70.9(3) . . ?
O8 Cd1 C29 100.1(4) . . ?
O9 Cd1 Cd2 123.5(3) . 6 ?
O9 Cd1 O1 98.3(4) . 5_675 ?
O9 Cd1 O2 81.6(3) . 5_675 ?
O9 Cd1 O4 163.7(4) . 6 ?
O9 Cd1 O5 95.5(4) . . ?
O9 Cd1 O6 100.0(4) . . ?
O9 Cd1 O8 90.7(3) . . ?
O9 Cd1 C29 96.9(4) . . ?
C29 Cd1 Cd2 67.7(3) . 6 ?
O2 Cd2 Cd1 122.9(2) . 6_554 ?
O2 Cd2 O4 97.9(4) . . ?
O2 Cd2 O8 89.9(3) . 6_554 ?
O2 Cd2 O9 81.3(3) . 5_674 ?
O2 Cd2 C15 91.4(4) . 5_674 ?
O2 Cd2 C43 95.8(4) . . ?
O3 Cd2 Cd1 90.6(3) . 6_554 ?
O3 Cd2 O2 94.0(3) . . ?
O3 Cd2 O4 55.2(4) . . ?
O3 Cd2 O8 125.4(3) . 6_554 ?
O3 Cd2 O9 146.9(4) . 5_674 ?
O3 Cd2 C15 122.7(4) . 5_674 ?
O3 Cd2 C43 26.4(4) . . ?
O4 Cd2 Cd1 43.0(2) . 6_554 ?
O4 Cd2 C15 170.5(4) . 5_674 ?
O4 Cd2 C43 28.8(4) . . ?
O6 Cd2 Cd1 47.7(3) 6_554 6_554 ?
O6 Cd2 O2 164.2(3) 6_554 . ?
O6 Cd2 O3 98.5(4) 6_554 . ?
O6 Cd2 O4 81.4(4) 6_554 . ?
O6 Cd2 O8 75.0(4) 6_554 6_554 ?
O6 Cd2 O9 93.4(4) 6_554 5_674 ?
O6 Cd2 O10 89.6(4) 6_554 5_674 ?
O6 Cd2 C15 90.1(4) 6_554 5_674 ?
O6 Cd2 C43 91.1(4) 6_554 . ?
O8 Cd2 Cd1 44.80(18) 6_554 6_554 ?
O8 Cd2 O4 70.3(3) 6_554 . ?
O8 Cd2 O9 87.5(3) 6_554 5_674 ?
O8 Cd2 C15 111.6(3) 6_554 5_674 ?
O8 Cd2 C43 99.1(4) 6_554 . ?
O9 Cd2 Cd1 119.6(2) 5_674 6_554 ?
O9 Cd2 O4 157.8(3) 5_674 . ?
O9 Cd2 C15 26.1(4) 5_674 5_674 ?
O9 Cd2 C43 172.8(4) 5_674 . ?
O10 Cd2 Cd1 137.2(3) 5_674 6_554 ?
O10 Cd2 O2 98.9(4) 5_674 . ?
O10 Cd2 O3 95.5(3) 5_674 . ?
O10 Cd2 O4 147.1(4) 5_674 . ?
O10 Cd2 O8 137.5(3) 5_674 6_554 ?
O10 Cd2 O9 53.6(3) 5_674 5_674 ?
O10 Cd2 C15 27.6(4) 5_674 5_674 ?
O10 Cd2 C43 120.9(4) 5_674 . ?
C15 Cd2 Cd1 131.6(3) 5_674 6_554 ?
C43 Cd2 Cd1 67.5(3) . 6_554 ?
C43 Cd2 C15 148.5(4) . 5_674 ?
O8 S1 O7 113.5(3) . . ?
O8 S1 O7 113.5(3) 2_675 . ?
O8 S1 O7 113.5(3) 3_465 . ?
O8 S1 O8 105.1(3) . 2_675 ?
O8 S1 O8 105.1(3) . 3_465 ?
O8 S1 O8 105.1(3) 2_675 3_465 ?
C1 O1 Cd1 97.0(8) . 5_674 ?
Cd2 O2 Cd1 94.1(3) . 5_674 ?
C1 O2 Cd1 87.9(8) . 5_674 ?
C1 O2 Cd2 131.2(8) . . ?
C43 O3 Cd2 98.3(9) . . ?
Cd1 O4 Cd2 88.6(4) 6_554 . ?
C43 O4 Cd1 141.1(11) . 6_554 ?
C43 O4 Cd2 85.4(9) . . ?
C29 O5 Cd1 99.1(9) . . ?
Cd2 O6 Cd1 90.1(4) 6 . ?
C29 O6 Cd1 85.2(10) . . ?
C29 O6 Cd2 143.5(10) . 6 ?
Cd2 O8 Cd1 90.4(2) 6 . ?
S1 O8 Cd1 129.2(4) . . ?
S1 O8 Cd2 130.8(4) . 6 ?
Cd1 O9 Cd2 96.2(3) . 5_675 ?
C15 O9 Cd1 132.5(10) . . ?
C15 O9 Cd2 88.3(9) . 5_675 ?
C15 O10 Cd2 97.0(8) . 5_675 ?
O1 C1 C2 116.0(11) . . ?
O2 C1 O1 120.8(12) . . ?
O2 C1 C2 123.1(12) . . ?
C3 C2 C1 121.1(12) . . ?
C3 C2 C7 122.5(12) . . ?
C7 C2 C1 116.3(12) . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.6(12) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 121.3 . . ?
C5 C4 C3 117.4(12) . . ?
C5 C4 H4 121.3 . . ?
C4 C5 C6 121.1(11) . . ?
C4 C5 C8 119.9(10) . . ?
C6 C5 C8 118.6(10) . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.2(12) . . ?
C7 C6 H6 119.4 . . ?
C2 C7 C6 117.1(12) . . ?
C2 C7 H7 121.4 . . ?
C6 C7 H7 121.4 . . ?
C5 C8 C9 115.2(9) . . ?
C16 C8 C5 122.2(10) . . ?
C16 C8 C9 122.6(10) . . ?
C10 C9 C8 121.1(11) . . ?
C14 C9 C8 119.1(11) . . ?
C14 C9 C10 119.7(11) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 118.9(12) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 H11 117.3 . . ?
C10 C11 C12 125.4(12) . . ?
C12 C11 H11 117.3 . . ?
C11 C12 C13 111.3(11) . . ?
C15 C12 C11 126.1(12) . . ?
C15 C12 C13 121.9(12) . . ?
C12 C13 H13 117.7 . . ?
C14 C13 C12 124.7(12) . . ?
C14 C13 H13 117.7 . . ?
C9 C14 H14 120.1 . . ?
C13 C14 C9 119.8(12) . . ?
C13 C14 H14 120.1 . . ?
O9 C15 Cd2 65.7(8) . 5_675 ?
O9 C15 O10 120.7(13) . . ?
O9 C15 C12 125.0(13) . . ?
O10 C15 Cd2 55.3(7) . 5_675 ?
O10 C15 C12 114.3(12) . . ?
C12 C15 Cd2 167.5(10) . 5_675 ?
C8 C16 C17 127.7(10) . . ?
C8 C16 C23 128.3(10) . . ?
C17 C16 C23 103.6(9) . . ?
C18 C17 C16 108.3(8) . . ?
C18 C17 C22 120.0 . . ?
C22 C17 C16 131.6(8) . . ?
C17 C18 C19 120.0 . . ?
C17 C18 C24 110.4(8) . . ?
C24 C18 C19 129.6(8) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
C17 C22 H22 120.0 . . ?
C21 C22 C17 120.0 . . ?
C21 C22 H22 120.0 . . ?
C28 C23 C16 130.6(8) . . ?
C28 C23 C24 120.0 . . ?
C24 C23 C16 109.4(8) . . ?
C23 C28 H28 120.0 . . ?
C23 C28 C27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 C28 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C26 H26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C25 H25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C18 C24 C23 108.0(8) . . ?
C18 C24 C25 131.9(8) . . ?
C25 C24 C23 120.0 . . ?
O5 C29 Cd1 55.8(8) . . ?
O5 C29 O6 120.9(14) . . ?
O5 C29 C30 125.0(13) . . ?
O6 C29 Cd1 65.5(8) . . ?
O6 C29 C30 114.0(14) . . ?
C30 C29 Cd1 172.8(10) . . ?
C31 C30 C29 117.5(13) . . ?
C35 C30 C29 125.4(13) . . ?
C35 C30 C31 116.4(14) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.2(13) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 117.3 . . ?
C31 C32 C33 125.5(13) . . ?
C33 C32 H32 117.3 . . ?
C32 C33 C36 124.5(11) . . ?
C34 C33 C32 113.8(13) . . ?
C34 C33 C36 121.7(11) . . ?
C33 C34 H34 118.5 . . ?
C35 C34 C33 123.1(13) . . ?
C35 C34 H34 118.5 . . ?
C30 C35 H35 119.7 . . ?
C34 C35 C30 120.7(12) . . ?
C34 C35 H35 119.7 . . ?
C37 C36 C33 112.0(8) . . ?
C44 C36 C33 123.5(10) . . ?
C44 C36 C37 124.5(10) . . ?
C38 C37 C36 121.8(10) . . ?
C42 C37 C36 121.3(11) . . ?
C42 C37 C38 117.0(12) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 C37 121.0(13) . . ?
C39 C38 H38 119.5 . . ?
C38 C39 H39 120.5 . . ?
C40 C39 C38 119.0(13) . . ?
C40 C39 H39 120.5 . . ?
C39 C40 C43 115.5(13) . . ?
C41 C40 C39 122.9(12) . . ?
C41 C40 C43 121.3(12) . . ?
C40 C41 H41 121.2 . . ?
C40 C41 C42 117.7(12) . . ?
C42 C41 H41 121.2 . . ?
C37 C42 C41 121.9(12) . . ?
C37 C42 H42 119.1 . . ?
C41 C42 H42 119.1 . . ?
O3 C43 Cd2 55.3(7) . . ?
O3 C43 O4 121.0(13) . . ?
O3 C43 C40 124.4(13) . . ?
O4 C43 Cd2 65.7(8) . . ?
O4 C43 C40 113.9(13) . . ?
C40 C43 Cd2 168.9(10) . . ?
C36 C44 C51 127.5(10) . . ?
C36 C44 C52 128.0(10) . . ?
C52 C44 C51 103.7(8) . . ?
C47 C46 C51 120.0 . . ?
C47 C46 C57 129.7(8) . . ?
C51 C46 C57 110.3(8) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 120.0 . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 120.0 . . ?
C49 C48 H48 120.0 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120.0 . . ?
C50 C49 H49 120.0 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 C49 120.0 . . ?
C51 C50 H50 120.0 . . ?
C46 C51 C44 107.6(7) . . ?
C50 C51 C44 132.2(7) . . ?
C50 C51 C46 120.0 . . ?
C54 C53 H53 120.0 . . ?
C54 C53 C52 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 120.0 . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 C54 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 H56 120.0 . . ?
C57 C56 C55 120.0 . . ?
C57 C56 H56 120.0 . . ?
C56 C57 C46 131.3(8) . . ?
C56 C57 C52 120.0 . . ?
C52 C57 C46 108.7(8) . . ?
C53 C52 C44 131.1(7) . . ?
C57 C52 C44 108.8(7) . . ?
C57 C52 C53 120.0 . . ?
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
Cd1 Cd2 3.3492(15) 6 ?
Cd1 O1 2.290(9) 5_675 ?
Cd1 O2 2.528(9) 5_675 ?
Cd1 O4 2.285(11) 6 ?
Cd1 O5 2.270(9) . ?
Cd1 O6 2.476(12) . ?
Cd1 O8 2.360(7) . ?
Cd1 O9 2.261(9) . ?
Cd2 O2 2.309(10) . ?
Cd2 O3 2.277(9) . ?
Cd2 O4 2.506(12) . ?
Cd2 O6 2.251(10) 6_554 ?
Cd2 O8 2.360(7) 6_554 ?
Cd2 O9 2.499(9) 5_674 ?
Cd2 O10 2.272(9) 5_674 ?
S1 O7 1.477(13) . ?
S1 O8 1.471(7) 2_675 ?
S1 O8 1.471(7) 3_465 ?
S1 O8 1.471(7) . ?
O1 C1 1.298(16) . ?
O2 C1 1.220(17) . ?
O3 C43 1.231(18) . ?
O4 C43 1.326(19) . ?
O5 C29 1.167(18) . ?
O6 C29 1.335(18) . ?
O9 C15 1.205(17) . ?
O10 C15 1.280(17) . ?
C1 C2 1.495(17) . ?
C2 C3 1.299(17) . ?
C2 C7 1.394(18) . ?
C3 H3 0.9500 . ?
C3 C4 1.466(18) . ?
C4 H4 0.9500 . ?
C4 C5 1.354(19) . ?
C5 C6 1.369(17) . ?
C5 C8 1.479(14) . ?
C6 H6 0.9500 . ?
C6 C7 1.403(16) . ?
C7 H7 0.9500 . ?
C8 C9 1.507(15) . ?
C8 C16 1.373(15) . ?
C9 C10 1.420(18) . ?
C9 C14 1.385(17) . ?
C10 H10 0.9500 . ?
C10 C11 1.337(17) . ?
C11 H11 0.9500 . ?
C11 C12 1.429(17) . ?
C12 C13 1.470(18) . ?
C12 C15 1.420(18) . ?
C13 H13 0.9500 . ?
C13 C14 1.328(17) . ?
C14 H14 0.9500 . ?
C16 C17 1.461(13) . ?
C16 C23 1.472(13) . ?
C17 C18 1.3900 . ?
C17 C22 1.3900 . ?
C18 C19 1.3900 . ?
C18 C24 1.390(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.3900 . ?
C20 H20 0.9500 . ?
C20 C21 1.3900 . ?
C21 H21 0.9500 . ?
C21 C22 1.3900 . ?
C22 H22 0.9500 . ?
C23 C28 1.3900 . ?
C23 C24 1.3900 . ?
C28 H28 0.9500 . ?
C28 C27 1.3900 . ?
C27 H27 0.9500 . ?
C27 C26 1.3900 . ?
C26 H26 0.9500 . ?
C26 C25 1.3900 . ?
C25 H25 0.9500 . ?
C25 C24 1.3900 . ?
C29 C30 1.51(2) . ?
C30 C31 1.436(19) . ?
C30 C35 1.388(19) . ?
C31 H31 0.9500 . ?
C31 C32 1.296(17) . ?
C32 H32 0.9500 . ?
C32 C33 1.403(17) . ?
C33 C34 1.396(16) . ?
C33 C36 1.478(15) . ?
C34 H34 0.9500 . ?
C34 C35 1.362(17) . ?
C35 H35 0.9500 . ?
C36 C37 1.469(15) . ?
C36 C44 1.339(13) . ?
C37 C38 1.398(19) . ?
C37 C42 1.349(16) . ?
C38 H38 0.9500 . ?
C38 C39 1.370(17) . ?
C39 H39 0.9500 . ?
C39 C40 1.363(19) . ?
C40 C41 1.305(18) . ?
C40 C43 1.556(16) . ?
C41 H41 0.9500 . ?
C41 C42 1.435(16) . ?
C42 H42 0.9500 . ?
C44 C51 1.486(13) . ?
C44 C52 1.481(12) . ?
C46 C47 1.3900 . ?
C46 C51 1.3900 . ?
C46 C57 1.406(10) . ?
C47 H47 0.9500 . ?
C47 C48 1.3900 . ?
C48 H48 0.9500 . ?
C48 C49 1.3900 . ?
C49 H49 0.9500 . ?
C49 C50 1.3900 . ?
C50 H50 0.9500 . ?
C50 C51 1.3900 . ?
C53 H53 0.9500 . ?
C53 C54 1.3900 . ?
C53 C52 1.3900 . ?
C54 H54 0.9500 . ?
C54 C55 1.3900 . ?
C55 H55 0.9500 . ?
C55 C56 1.3900 . ?
C56 H56 0.9500 . ?
C56 C57 1.3900 . ?
C57 C52 1.3900 . ?
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
Cd1 O1 C1 O2 7.0(14) 5_674 . . . ?
Cd1 O1 C1 C2 -169.9(9) 5_674 . . . ?
Cd1 O2 C1 O1 -6.3(12) 5_674 . . . ?
Cd1 O2 C1 C2 170.4(12) 5_674 . . . ?
Cd1 O4 C43 Cd2 82.0(14) 6_554 . . . ?
Cd1 O4 C43 O3 79(2) 6_554 . . . ?
Cd1 O4 C43 C40 -110.1(15) 6_554 . . . ?
Cd1 O5 C29 O6 -6.5(16) . . . . ?
Cd1 O5 C29 C30 171.3(13) . . . . ?
Cd1 O6 C29 O5 5.9(15) . . . . ?
Cd1 O6 C29 C30 -172.2(11) . . . . ?
Cd1 O9 C15 Cd2 -96.7(10) . . . 5_675 ?
Cd1 O9 C15 O10 -90.5(18) . . . . ?
Cd1 O9 C15 C12 90.7(16) . . . . ?
Cd2 O2 C1 O1 87.4(16) . . . . ?
Cd2 O2 C1 C2 -95.9(13) . . . . ?
Cd2 O3 C43 O4 3.4(16) . . . . ?
Cd2 O3 C43 C40 -166.5(12) . . . . ?
Cd2 O4 C43 O3 -3.1(14) . . . . ?
Cd2 O4 C43 C40 167.9(11) . . . . ?
Cd2 O6 C29 Cd1 -83.7(16) 6 . . . ?
Cd2 O6 C29 O5 -78(2) 6 . . . ?
Cd2 O6 C29 C30 104.2(18) 6 . . . ?
Cd2 O9 C15 O10 6.2(14) 5_675 . . . ?
Cd2 O9 C15 C12 -172.6(15) 5_675 . . . ?
Cd2 O10 C15 O9 -6.9(16) 5_675 . . . ?
Cd2 O10 C15 C12 172.0(11) 5_675 . . . ?
O1 C1 C2 C3 12.1(19) . . . . ?
O1 C1 C2 C7 -172.7(13) . . . . ?
O2 C1 C2 C3 -164.7(13) . . . . ?
O2 C1 C2 C7 10(2) . . . . ?
O5 C29 C30 C31 -11(2) . . . . ?
O5 C29 C30 C35 178.5(15) . . . . ?
O6 C29 C30 C31 166.8(13) . . . . ?
O6 C29 C30 C35 -4(2) . . . . ?
O7 S1 O8 Cd1 66.1(5) . . . . ?
O7 S1 O8 Cd2 -69.6(5) . . . 6 ?
O8 S1 O8 Cd1 -169.2(3) 3_465 . . . ?
O8 S1 O8 Cd1 -58.6(7) 2_675 . . . ?
O8 S1 O8 Cd2 165.8(3) 2_675 . . 6 ?
O8 S1 O8 Cd2 55.1(8) 3_465 . . 6 ?
C1 C2 C3 C4 177.9(13) . . . . ?
C1 C2 C7 C6 -179.6(13) . . . . ?
C2 C3 C4 C5 1(2) . . . . ?
C3 C2 C7 C6 -5(2) . . . . ?
C3 C4 C5 C6 -3(2) . . . . ?
C3 C4 C5 C8 -175.4(11) . . . . ?
C4 C5 C6 C7 2(2) . . . . ?
C4 C5 C8 C9 88.9(14) . . . . ?
C4 C5 C8 C16 -90.6(15) . . . . ?
C5 C6 C7 C2 2(2) . . . . ?
C5 C8 C9 C10 -91.0(13) . . . . ?
C5 C8 C9 C14 86.0(13) . . . . ?
C5 C8 C16 C17 -4.6(17) . . . . ?
C5 C8 C16 C23 -175.8(9) . . . . ?
C6 C5 C8 C9 -83.6(14) . . . . ?
C6 C5 C8 C16 96.9(14) . . . . ?
C7 C2 C3 C4 3(2) . . . . ?
C8 C5 C6 C7 173.9(13) . . . . ?
C8 C9 C10 C11 176.1(11) . . . . ?
C8 C9 C14 C13 -179.5(13) . . . . ?
C8 C16 C17 C18 -169.2(10) . . . . ?
C8 C16 C17 C22 7.7(16) . . . . ?
C8 C16 C23 C28 -11.1(15) . . . . ?
C8 C16 C23 C24 168.1(10) . . . . ?
C9 C8 C16 C17 176.0(10) . . . . ?
C9 C8 C16 C23 4.8(17) . . . . ?
C9 C10 C11 C12 5(2) . . . . ?
C10 C9 C14 C13 -2(2) . . . . ?
C10 C11 C12 C13 -5(2) . . . . ?
C10 C11 C12 C15 -174.8(15) . . . . ?
C11 C12 C13 C14 1(2) . . . . ?
C11 C12 C15 Cd2 15(6) . . . 5_675 ?
C11 C12 C15 O9 161.7(15) . . . . ?
C11 C12 C15 O10 -17(2) . . . . ?
C12 C13 C14 C9 2(2) . . . . ?
C13 C12 C15 Cd2 -154(4) . . . 5_675 ?
C13 C12 C15 O9 -7(2) . . . . ?
C13 C12 C15 O10 173.8(14) . . . . ?
C14 C9 C10 C11 -1(2) . . . . ?
C15 C12 C13 C14 171.7(16) . . . . ?
C16 C8 C9 C10 88.5(15) . . . . ?
C16 C8 C9 C14 -94.6(14) . . . . ?
C16 C17 C18 C19 177.3(8) . . . . ?
C16 C17 C18 C24 -1.5(8) . . . . ?
C16 C17 C22 C21 -176.6(10) . . . . ?
C16 C23 C28 C27 179.2(9) . . . . ?
C16 C23 C24 C18 4.0(8) . . . . ?
C16 C23 C24 C25 -179.3(7) . . . . ?
C17 C16 C23 C28 176.0(7) . . . . ?
C17 C16 C23 C24 -4.7(9) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C17 C18 C24 C23 -1.6(8) . . . . ?
C17 C18 C24 C25 -177.7(6) . . . . ?
C18 C17 C22 C21 0.0 . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C19 C18 C24 C23 179.7(6) . . . . ?
C19 C18 C24 C25 3.6(13) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C21 C22 C17 0.0 . . . . ?
C22 C17 C18 C19 0.0 . . . . ?
C22 C17 C18 C24 -178.8(9) . . . . ?
C23 C16 C17 C18 3.7(8) . . . . ?
C23 C16 C17 C22 -179.3(7) . . . . ?
C23 C28 C27 C26 0.0 . . . . ?
C28 C23 C24 C18 -176.6(9) . . . . ?
C28 C23 C24 C25 0.0 . . . . ?
C28 C27 C26 C25 0.0 . . . . ?
C27 C26 C25 C24 0.0 . . . . ?
C26 C25 C24 C18 175.7(11) . . . . ?
C26 C25 C24 C23 0.0 . . . . ?
C24 C18 C19 C20 178.6(11) . . . . ?
C24 C23 C28 C27 0.0 . . . . ?
C29 C30 C31 C32 -174.2(14) . . . . ?
C29 C30 C35 C34 176.6(14) . . . . ?
C30 C31 C32 C33 1(2) . . . . ?
C31 C30 C35 C34 6(2) . . . . ?
C31 C32 C33 C34 -1(2) . . . . ?
C31 C32 C33 C36 177.8(13) . . . . ?
C32 C33 C34 C35 5(2) . . . . ?
C32 C33 C36 C37 -86.5(14) . . . . ?
C32 C33 C36 C44 94.7(15) . . . . ?
C33 C34 C35 C30 -7(2) . . . . ?
C33 C36 C37 C38 86.8(14) . . . . ?
C33 C36 C37 C42 -93.6(13) . . . . ?
C33 C36 C44 C51 174.6(10) . . . . ?
C33 C36 C44 C52 5.7(17) . . . . ?
C34 C33 C36 C37 92.5(13) . . . . ?
C34 C33 C36 C44 -86.3(15) . . . . ?
C35 C30 C31 C32 -3(2) . . . . ?
C36 C33 C34 C35 -174.6(12) . . . . ?
C36 C37 C38 C39 -178.9(13) . . . . ?
C36 C37 C42 C41 175.7(11) . . . . ?
C36 C44 C51 C46 -162.3(10) . . . . ?
C36 C44 C51 C50 12.6(16) . . . . ?
C36 C44 C52 C53 -13.6(16) . . . . ?
C36 C44 C52 C57 162.4(10) . . . . ?
C37 C36 C44 C51 -4.1(17) . . . . ?
C37 C36 C44 C52 -173.0(10) . . . . ?
C37 C38 C39 C40 5(2) . . . . ?
C38 C37 C42 C41 -4.7(19) . . . . ?
C38 C39 C40 C41 -8(2) . . . . ?
C38 C39 C40 C43 178.3(14) . . . . ?
C39 C40 C41 C42 5(2) . . . . ?
C39 C40 C43 Cd2 -85(6) . . . . ?
C39 C40 C43 O3 0(2) . . . . ?
C39 C40 C43 O4 -170.6(14) . . . . ?
C40 C41 C42 C37 2(2) . . . . ?
C41 C40 C43 Cd2 102(6) . . . . ?
C41 C40 C43 O3 -173.6(15) . . . . ?
C41 C40 C43 O4 16(2) . . . . ?
C42 C37 C38 C39 1(2) . . . . ?
C43 C40 C41 C42 178.1(12) . . . . ?
C44 C36 C37 C38 -94.4(15) . . . . ?
C44 C36 C37 C42 85.2(15) . . . . ?
C46 C47 C48 C49 0.0 . . . . ?
C46 C57 C52 C44 5.3(8) . . . . ?
C46 C57 C52 C53 -178.2(8) . . . . ?
C47 C46 C51 C44 175.6(7) . . . . ?
C47 C46 C51 C50 0.0 . . . . ?
C47 C46 C57 C56 0.8(13) . . . . ?
C47 C46 C57 C52 178.7(6) . . . . ?
C47 C48 C49 C50 0.0 . . . . ?
C48 C49 C50 C51 0.0 . . . . ?
C49 C50 C51 C44 -174.3(10) . . . . ?
C49 C50 C51 C46 0.0 . . . . ?
C51 C44 C52 C53 175.4(7) . . . . ?
C51 C44 C52 C57 -8.6(8) . . . . ?
C51 C46 C47 C48 0.0 . . . . ?
C51 C46 C57 C56 -177.4(6) . . . . ?
C51 C46 C57 C52 0.5(8) . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
C54 C53 C52 C44 175.6(10) . . . . ?
C54 C53 C52 C57 0.0 . . . . ?
C54 C55 C56 C57 0.0 . . . . ?
C55 C56 C57 C46 177.7(11) . . . . ?
C55 C56 C57 C52 0.0 . . . . ?
C56 C57 C52 C44 -176.5(8) . . . . ?
C56 C57 C52 C53 0.0 . . . . ?
C57 C46 C47 C48 -178.0(10) . . . . ?
C57 C46 C51 C44 -6.1(8) . . . . ?
C57 C46 C51 C50 178.4(9) . . . . ?
C52 C44 C51 C46 8.8(8) . . . . ?
C52 C44 C51 C50 -176.4(7) . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.522(18)
2 0.478(18)
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.066 544.0 124.3 '3 ?'
2 0.000 0.000 0.434 544.0 125.3 '3 ?'
3 -0.245 -0.551 0.188 1046.2 219.4 '3 ?'
4 -0.446 -0.738 0.688 1046.2 219.4 '3 ?'
