#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/05/4510556.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_4510556
loop_
_publ_author_name
'Liu, Lu'
'Ding, Jie'
'Huang, Chao'
'Li, Ming'
'Hou, Hongwei'
'Fan, Yaoting'
_publ_section_title
;
 Polynuclear CdIIPolymers: Crystal Structures, Topologies, and the
 Photodegradation for Organic Dye Contaminants
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3035
_journal_paper_doi               10.1021/cg500295r
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety
'C70 H42 Cd3 N6 O14 S2, 2(C O0.50), 2(C O0.50), 2(O0.25)'
_chemical_formula_sum            'C74 H61 Cd3 N6 O17.5 S2'
_chemical_formula_weight         1715.61
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.16(3)
_cell_angle_beta                 104.51(3)
_cell_angle_gamma                114.40(3)
_cell_formula_units_Z            1
_cell_length_a                   12.072(2)
_cell_length_b                   14.124(3)
_cell_length_c                   14.338(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1980.2(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17370
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.918
_exptl_absorpt_correction_T_max  0.8595
_exptl_absorpt_correction_T_min  0.8235
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabas
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             863
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         2.453
_refine_diff_density_min         -1.064
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         7346
_refine_ls_number_restraints     597
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0622
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1161P)²+6.2838P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1905
_refine_ls_wR_factor_ref         0.1994
_reflns_number_gt                6379
_reflns_number_total             7346
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500295r_si_002.cif
_cod_data_source_block           complex_3
_cod_depositor_comments
'Adding full bibliography for 4510554--4510557.cif.'
_cod_original_cell_volume        1980.2(7)
_cod_original_formula_sum        'C74 H61 Cd3 N6 O17.50 S2'
_cod_database_code               4510556
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C15' C 0.2951(6) 0.8058(5) 0.8253(5) 0.0375(11) Uani 0.502(4) 1 d PGU A 2
C16' C 0.3297(5) 0.7887(5) 0.9171(4) 0.0414(15) Uani 0.502(4) 1 d PGU A 2
H16' H 0.3715 0.8490 0.9818 0.050 Uiso 0.502(4) 1 calc PR A 2
C17' C 0.3019(7) 0.6813(6) 0.9122(5) 0.0418(15) Uani 0.502(4) 1 d PGU A 2
H17' H 0.3251 0.6699 0.9737 0.050 Uiso 0.502(4) 1 calc PR A 2
C18' C 0.2394(8) 0.5912(5) 0.8155(6) 0.0381(11) Uani 0.502(4) 1 d PGU A 2
C19' C 0.2048(7) 0.6083(6) 0.7237(5) 0.0460(16) Uani 0.502(4) 1 d PGU A 2
H19' H 0.1630 0.5480 0.6590 0.055 Uiso 0.502(4) 1 calc PR A 2
C20' C 0.2326(8) 0.7157(6) 0.7285(4) 0.0447(15) Uani 0.502(4) 1 d PGU A 2
H20' H 0.2094 0.7272 0.6671 0.054 Uiso 0.502(4) 1 calc PR A 2
C8' C 0.2026(7) 0.9427(4) 0.9491(5) 0.0379(11) Uani 0.502(4) 1 d PGU A 2
C9' C 0.2455(5) 0.9080(4) 1.0254(4) 0.0444(15) Uani 0.502(4) 1 d PGU A 2
H9' H 0.3268 0.9111 1.0400 0.053 Uiso 0.502(4) 1 calc PR A 2
C10' C 0.1656(7) 0.8658(6) 1.0851(4) 0.0479(16) Uani 0.502(4) 1 d PGU A 2
H10' H 0.1974 0.8453 1.1383 0.058 Uiso 0.502(4) 1 calc PR A 2
C11' C 0.0513(7) 0.8583(6) 1.0613(6) 0.0424(11) Uani 0.502(4) 1 d PGU A 2
C12' C 0.0032(7) 0.8943(7) 1.0034(6) 0.0489(16) Uani 0.502(4) 1 d PGU A 2
H12' H -0.0747 0.8944 0.9998 0.059 Uiso 0.502(4) 1 calc PR A 2
C13' C 0.0828(8) 0.9433(6) 0.9310(6) 0.0455(15) Uani 0.502(4) 1 d PGU A 2
H13' H 0.0507 0.9688 0.8827 0.055 Uiso 0.502(4) 1 calc PR A 2
C8 C 0.2043(14) 0.9435(11) 0.9514(11) 0.0379(11) Uani 0.498(4) 1 d PU A 1
C9 C 0.2504(13) 0.9988(11) 1.0559(10) 0.0444(15) Uani 0.498(4) 1 d PU A 1
H9 H 0.3325 1.0650 1.0918 0.053 Uiso 0.498(4) 1 calc PR A 1
C10 C 0.1722(13) 0.9549(12) 1.1102(11) 0.0479(16) Uani 0.498(4) 1 d PU A 1
H10 H 0.2056 0.9926 1.1825 0.058 Uiso 0.498(4) 1 calc PR A 1
C11 C 0.0486(15) 0.8585(13) 1.0604(12) 0.0424(11) Uani 0.498(4) 1 d PU A 1
C12 C 0.0087(13) 0.8022(12) 0.9488(11) 0.0489(16) Uani 0.498(4) 1 d PU A 1
H12 H -0.0723 0.7351 0.9112 0.059 Uiso 0.498(4) 1 calc PR A 1
C13 C 0.0860(13) 0.8440(11) 0.8958(11) 0.0455(15) Uani 0.498(4) 1 d PU A 1
H13 H 0.0583 0.8054 0.8242 0.055 Uiso 0.498(4) 1 calc PR A 1
C15 C 0.2975(13) 0.8114(11) 0.8349(10) 0.0375(11) Uani 0.498(4) 1 d PU A 1
C16 C 0.4014(13) 0.7923(10) 0.8777(10) 0.0414(15) Uani 0.498(4) 1 d PU A 1
H16 H 0.4882 0.8528 0.9102 0.050 Uiso 0.498(4) 1 calc PR A 1
C17 C 0.3784(13) 0.6880(10) 0.8728(10) 0.0418(15) Uani 0.498(4) 1 d PU A 1
H17 H 0.4491 0.6788 0.9025 0.050 Uiso 0.498(4) 1 calc PR A 1
C18 C 0.2495(14) 0.5946(11) 0.8239(11) 0.0381(11) Uani 0.498(4) 1 d PU A 1
C19 C 0.1462(14) 0.6135(11) 0.7865(10) 0.0460(16) Uani 0.498(4) 1 d PU A 1
H19 H 0.0593 0.5538 0.7579 0.055 Uiso 0.498(4) 1 calc PR A 1
C20 C 0.1707(13) 0.7228(10) 0.7909(10) 0.0447(15) Uani 0.498(4) 1 d PU A 1
H20 H 0.1003 0.7334 0.7638 0.054 Uiso 0.498(4) 1 calc PR A 1
C1 C 0.4626(6) 1.2682(5) 0.8658(5) 0.0401(13) Uani 1 1 d . . .
C2 C 0.4125(6) 1.1474(5) 0.8533(5) 0.0360(12) Uani 1 1 d . A .
C3 C 0.4551(6) 1.0837(5) 0.7975(5) 0.0437(14) Uani 1 1 d . . .
H3 H 0.5114 1.1150 0.7660 0.052 Uiso 1 1 calc R . .
C4 C 0.4130(7) 0.9739(5) 0.7894(5) 0.0448(15) Uani 1 1 d . A .
H4 H 0.4402 0.9315 0.7509 0.054 Uiso 1 1 calc R . .
C5 C 0.3306(6) 0.9249(5) 0.8376(5) 0.0375(13) Uani 1 1 d . . .
C6 C 0.2878(6) 0.9885(5) 0.8934(5) 0.0371(13) Uani 1 1 d . A .
C7 C 0.3277(6) 1.0994(5) 0.8984(5) 0.0362(13) Uani 1 1 d . . .
H7 H 0.2962 1.1408 0.9327 0.043 Uiso 1 1 calc R A .
C14 C -0.0330(6) 0.8119(5) 1.1191(5) 0.0420(14) Uani 1 1 d . . .
C21 C 0.2207(6) 0.4782(5) 0.8114(5) 0.0385(13) Uani 1 1 d . . .
C43 C 0.0913(6) 0.9923(5) 0.6252(5) 0.0411(14) Uani 1 1 d . . .
C44 C 0.0024(7) 0.9286(6) 0.6596(6) 0.0522(17) Uani 1 1 d . . .
H44 H -0.0171 0.9623 0.7127 0.063 Uiso 1 1 calc R . .
C45 C -0.0573(8) 0.8112(7) 0.6114(7) 0.067(2) Uani 1 1 d . . .
H45 H -0.1176 0.7656 0.6331 0.080 Uiso 1 1 calc R . .
C46 C -0.0286(9) 0.7606(7) 0.5312(7) 0.073(2) Uani 1 1 d . . .
H46 H -0.0703 0.6821 0.5007 0.088 Uiso 1 1 calc R . .
C47 C 0.0587(8) 0.8232(7) 0.4969(6) 0.065(2) Uani 1 1 d . . .
H47 H 0.0775 0.7893 0.4435 0.078 Uiso 1 1 calc R . .
C48 C 0.1189(6) 0.9403(6) 0.5448(5) 0.0464(15) Uani 1 1 d . . .
C49 C 0.2338(6) 1.1262(6) 0.5967(5) 0.0419(14) Uani 1 1 d . . .
C50 C 0.3217(7) 1.2387(6) 0.6063(5) 0.0484(15) Uani 1 1 d . . .
C51 C 0.4100(9) 1.2767(9) 0.5641(7) 0.082(3) Uani 1 1 d . . .
H51 H 0.4282 1.2308 0.5194 0.098 Uiso 1 1 calc R . .
C52 C 0.3934(9) 1.4207(7) 0.6763(7) 0.067(2) Uani 1 1 d . . .
H52 H 0.4009 1.4875 0.7161 0.080 Uiso 1 1 calc R . .
C53 C 0.2555(7) 1.0079(7) 0.4430(5) 0.059(2) Uani 1 1 d . . .
H53A H 0.2686 1.0681 0.4181 0.071 Uiso 1 1 calc R . .
H53B H 0.1869 0.9371 0.3850 0.071 Uiso 1 1 calc R . .
C54 C 0.3841(7) 1.0048(6) 0.4747(5) 0.0515(15) Uani 1 1 d U . .
C55 C 0.4095(9) 0.9531(8) 0.5417(6) 0.0694(19) Uani 1 1 d U . .
H55 H 0.3485 0.9201 0.5691 0.083 Uiso 1 1 calc R . .
C56 C 0.4728(8) 1.0485(8) 0.4329(6) 0.0660(19) Uani 1 1 d U . .
H56 H 0.4541 1.0804 0.3860 0.079 Uiso 1 1 calc R . .
Cd1 Cd 0.18790(4) 1.26569(3) 0.77799(3) 0.03430(17) Uani 1 1 d . . .
Cd2 Cd 0.5000 1.5000 1.0000 0.0405(2) Uani 1 2 d S . .
N1 N 0.3145(6) 1.3242(5) 0.6732(5) 0.0482(13) Uani 1 1 d . . .
N2 N 0.1651(5) 1.1089(4) 0.6564(4) 0.0392(11) Uani 1 1 d . . .
N3 N 0.2086(5) 1.0255(5) 0.5269(4) 0.0478(14) Uani 1 1 d . . .
O1 O 0.4023(4) 1.3145(3) 0.9009(3) 0.0406(10) Uani 1 1 d . . .
O2 O 0.5586(5) 1.3174(4) 0.8440(5) 0.0601(13) Uani 1 1 d . . .
O3 O 0.3709(6) 1.4532(5) 1.0926(4) 0.0638(14) Uani 1 1 d . . .
O7 O 0.0151(5) 0.8484(5) 1.2129(4) 0.0747(18) Uani 1 1 d . . .
O8 O -0.1493(6) 0.7380(7) 1.0684(5) 0.098(2) Uani 1 1 d . . .
O9 O 0.3090(5) 0.4720(4) 0.8752(4) 0.0515(12) Uani 1 1 d . . .
O10 O 0.1191(5) 0.3918(4) 0.7430(4) 0.0543(12) Uani 1 1 d . . .
S1 S 0.4836(3) 1.4180(2) 0.6023(3) 0.1029(10) Uani 1 1 d . . .
O11 O 0.2923(19) 0.6632(14) 0.4698(13) 0.051(5) Uani 0.25 1 d P . .
C60 C 0.794(3) 0.301(3) 0.759(2) 0.152(9) Uani 0.50 1 d PDU . .
O13 O 0.841(2) 0.3149(18) 0.6805(14) 0.139(6) Uani 0.50 1 d PDU . .
C59 C 0.872(3) 0.377(3) 0.8556(17) 0.138(8) Uani 0.50 1 d PDU . .
C58 C 0.559(3) 0.733(3) 0.711(2) 0.157(8) Uani 0.50 1 d PDU . .
O12 O 0.674(2) 0.738(2) 0.7650(19) 0.184(8) Uani 0.50 1 d PDU . .
C57 C 0.477(3) 0.675(3) 0.625(2) 0.154(9) Uani 0.50 1 d PDU . .
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'
Cd Cd -0.8075 1.2024 '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'
S S 0.1246 0.1234 '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
C16' C15' C20' 120.0 . .
C16' C15' C5 116.5(4) . .
C20' C15' C5 123.5(4) . .
C17' C16' C15' 120.0 . .
C17' C16' H16' 120.0 . .
C15' C16' H16' 120.0 . .
C16' C17' C18' 120.0 . .
C16' C17' H17' 120.0 . .
C18' C17' H17' 120.0 . .
C17' C18' C19' 120.0 . .
C17' C18' C21 119.3(5) . .
C19' C18' C21 120.5(5) . .
C18' C19' C20' 120.0 . .
C18' C19' H19' 120.0 . .
C20' C19' H19' 120.0 . .
C19' C20' C15' 120.0 . .
C19' C20' H20' 120.0 . .
C15' C20' H20' 120.0 . .
C9' C8' C13' 118.9 . .
C9' C8' C6 120.2(4) . .
C13' C8' C6 120.7(4) . .
C8' C9' C10' 121.8 . .
C8' C9' H9' 119.1 . .
C10' C9' H9' 119.1 . .
C11' C10' C9' 118.3 . .
C11' C10' H10' 120.9 . .
C9' C10' H10' 120.9 . .
C12' C11' C10' 128.5 . .
C12' C11' C14 112.2(5) . .
C10' C11' C14 118.9(5) . .
C11' C12' C13' 117.4 . .
C11' C12' H12' 121.3 . .
C13' C12' H12' 121.3 . .
C8' C13' C12' 114.5 . .
C8' C13' H13' 122.7 . .
C12' C13' H13' 122.7 . .
C9 C8 C13 122.4(13) . .
C9 C8 C6 119.5(11) . .
C13 C8 C6 118.0(11) . .
C8 C9 C10 119.1(13) . .
C8 C9 H9 120.4 . .
C10 C9 H9 120.4 . .
C11 C10 C9 122.8(13) . .
C11 C10 H10 118.6 . .
C9 C10 H10 118.6 . .
C10 C11 C12 114.4(13) . .
C10 C11 C14 122.3(12) . .
C12 C11 C14 123.1(12) . .
C13 C12 C11 122.8(13) . .
C13 C12 H12 118.6 . .
C11 C12 H12 118.6 . .
C12 C13 C8 118.3(13) . .
C12 C13 H13 120.9 . .
C8 C13 H13 120.9 . .
C20 C15 C16 118.3(11) . .
C20 C15 C5 122.8(11) . .
C16 C15 C5 118.9(11) . .
C17 C16 C15 121.9(12) . .
C17 C16 H16 119.0 . .
C15 C16 H16 119.0 . .
C16 C17 C18 120.8(12) . .
C16 C17 H17 119.6 . .
C18 C17 H17 119.6 . .
C17 C18 C19 117.6(11) . .
C17 C18 C21 122.6(11) . .
C19 C18 C21 119.8(12) . .
C18 C19 C20 121.3(13) . .
C18 C19 H19 119.3 . .
C20 C19 H19 119.3 . .
C15 C20 C19 119.8(12) . .
C15 C20 H20 120.1 . .
C19 C20 H20 120.1 . .
O2 C1 O1 124.1(5) . .
O2 C1 C2 120.1(5) . .
O1 C1 C2 115.8(5) . .
C7 C2 C3 119.6(5) . .
C7 C2 C1 120.9(5) . .
C3 C2 C1 119.5(5) . .
C4 C3 C2 119.5(6) . .
C4 C3 H3 120.2 . .
C2 C3 H3 120.2 . .
C3 C4 C5 121.8(6) . .
C3 C4 H4 119.1 . .
C5 C4 H4 119.1 . .
C6 C5 C4 118.7(5) . .
C6 C5 C15 121.1(7) . .
C4 C5 C15 120.1(7) . .
C6 C5 C15' 124.8(5) . .
C4 C5 C15' 116.5(5) . .
C15 C5 C15' 4.8(6) . .
C5 C6 C7 119.1(5) . .
C5 C6 C8' 121.6(5) . .
C7 C6 C8' 119.2(5) . .
C5 C6 C8 121.7(7) . .
C7 C6 C8 119.1(6) . .
C8' C6 C8 1.1(7) . .
C2 C7 C6 121.2(5) . .
C2 C7 H7 119.4 . .
C6 C7 H7 119.4 . .
O7 C14 O8 121.6(7) . .
O7 C14 C11 120.3(8) . .
O8 C14 C11 118.1(8) . .
O7 C14 C11' 119.5(6) . .
O8 C14 C11' 118.9(7) . .
C11 C14 C11' 1.3(7) . .
O7 C14 Cd1 60.8(4) . 2_577
O8 C14 Cd1 60.8(4) . 2_577
C11 C14 Cd1 176.6(6) . 2_577
C11' C14 Cd1 177.8(4) . 2_577
O10 C21 O9 121.1(5) . .
O10 C21 C18 123.4(7) . .
O9 C21 C18 115.5(8) . .
O10 C21 C18' 118.5(6) . .
O9 C21 C18' 120.4(6) . .
C18 C21 C18' 4.9(8) . .
O10 C21 Cd1 58.4(3) . 1_545
O9 C21 Cd1 63.0(3) . 1_545
C18 C21 Cd1 173.5(7) . 1_545
C18' C21 Cd1 172.4(4) . 1_545
C44 C43 N2 130.7(6) . .
C44 C43 C48 120.8(6) . .
N2 C43 C48 108.5(6) . .
C43 C44 C45 117.0(7) . .
C43 C44 H44 121.5 . .
C45 C44 H44 121.5 . .
C44 C45 C46 121.5(8) . .
C44 C45 H45 119.2 . .
C46 C45 H45 119.2 . .
C47 C46 C45 121.5(8) . .
C47 C46 H46 119.2 . .
C45 C46 H46 119.2 . .
C46 C47 C48 117.3(7) . .
C46 C47 H47 121.4 . .
C48 C47 H47 121.4 . .
N3 C48 C47 131.1(7) . .
N3 C48 C43 107.0(5) . .
C47 C48 C43 121.9(7) . .
N2 C49 N3 111.7(6) . .
N2 C49 C50 122.1(6) . .
N3 C49 C50 126.3(6) . .
C51 C50 N1 113.8(7) . .
C51 C50 C49 132.3(7) . .
N1 C50 C49 113.9(6) . .
C50 C51 S1 111.4(7) . .
C50 C51 H51 124.3 . .
S1 C51 H51 124.3 . .
N1 C52 S1 115.4(6) . .
N1 C52 H52 122.3 . .
S1 C52 H52 122.3 . .
N3 C53 C54 114.6(6) . .
N3 C53 H53A 108.6 . .
C54 C53 H53A 108.6 . .
N3 C53 H53B 108.6 . .
C54 C53 H53B 108.6 . .
H53A C53 H53B 107.6 . .
C56 C54 C55 119.1(7) . .
C56 C54 C53 119.6(7) . .
C55 C54 C53 121.2(7) . .
C56 C55 C54 118.9(8) 2_676 .
C56 C55 H55 120.6 2_676 .
C54 C55 H55 120.6 . .
C54 C56 C55 121.9(8) . 2_676
C54 C56 H56 119.0 . .
C55 C56 H56 119.0 2_676 .
N2 Cd1 O10 127.20(18) . 1_565
N2 Cd1 O8 121.9(3) . 2_577
O10 Cd1 O8 100.8(3) 1_565 2_577
N2 Cd1 O7 90.9(2) . 2_577
O10 Cd1 O7 91.9(2) 1_565 2_577
O8 Cd1 O7 52.9(2) 2_577 2_577
N2 Cd1 O1 93.68(16) . .
O10 Cd1 O1 127.11(15) 1_565 .
O8 Cd1 O1 77.45(19) 2_577 .
O7 Cd1 O1 122.89(19) 2_577 .
N2 Cd1 N1 69.78(19) . .
O10 Cd1 N1 82.54(19) 1_565 .
O8 Cd1 N1 157.4(2) 2_577 .
O7 Cd1 N1 149.7(2) 2_577 .
O1 Cd1 N1 82.70(18) . .
N2 Cd1 O9 148.87(19) . 1_565
O10 Cd1 O9 53.81(15) 1_565 1_565
O8 Cd1 O9 83.7(2) 2_577 1_565
O7 Cd1 O9 119.94(19) 2_577 1_565
O1 Cd1 O9 73.71(15) . 1_565
N1 Cd1 O9 80.30(19) . 1_565
N2 Cd1 C14 107.1(2) . 2_577
O10 Cd1 C14 97.58(18) 1_565 2_577
O8 Cd1 C14 26.8(2) 2_577 2_577
O7 Cd1 C14 26.15(18) 2_577 2_577
O1 Cd1 C14 100.48(18) . 2_577
N1 Cd1 C14 175.8(2) . 2_577
O9 Cd1 C14 103.21(19) 1_565 2_577
N2 Cd1 C21 143.40(18) . 1_565
O10 Cd1 C21 26.51(17) 1_565 1_565
O8 Cd1 C21 94.1(3) 2_577 1_565
O7 Cd1 C21 108.4(2) 2_577 1_565
O1 Cd1 C21 100.68(17) . 1_565
N1 Cd1 C21 78.84(18) . 1_565
O9 Cd1 C21 27.39(17) 1_565 1_565
C14 Cd1 C21 103.15(18) 2_577 1_565
O1 Cd2 O1 180.000(2) . 2_687
O1 Cd2 O3 91.45(19) . 2_687
O1 Cd2 O3 88.55(19) 2_687 2_687
O1 Cd2 O3 88.55(19) . .
O1 Cd2 O3 91.45(19) 2_687 .
O3 Cd2 O3 180.000(3) 2_687 .
O1 Cd2 O9 79.34(16) . 1_565
O1 Cd2 O9 100.66(16) 2_687 1_565
O3 Cd2 O9 95.37(19) 2_687 1_565
O3 Cd2 O9 84.6(2) . 1_565
O1 Cd2 O9 100.66(16) . 2_677
O1 Cd2 O9 79.34(16) 2_687 2_677
O3 Cd2 O9 84.6(2) 2_687 2_677
O3 Cd2 O9 95.37(19) . 2_677
O9 Cd2 O9 180.000(2) 1_565 2_677
C52 N1 C50 110.2(6) . .
C52 N1 Cd1 133.6(5) . .
C50 N1 Cd1 115.3(4) . .
C49 N2 C43 106.3(5) . .
C49 N2 Cd1 118.1(4) . .
C43 N2 Cd1 135.6(4) . .
C49 N3 C48 106.5(5) . .
C49 N3 C53 128.4(7) . .
C48 N3 C53 124.9(6) . .
C1 O1 Cd2 123.9(4) . .
C1 O1 Cd1 117.0(4) . .
Cd2 O1 Cd1 104.96(16) . .
C14 O7 Cd1 93.0(4) . 2_577
C14 O8 Cd1 92.4(5) . 2_577
C21 O9 Cd2 168.1(4) . 1_545
C21 O9 Cd1 89.7(4) . 1_545
Cd2 O9 Cd1 101.35(16) 1_545 1_545
C21 O10 Cd1 95.1(4) . 1_545
C51 S1 C52 89.3(4) . .
C59 C60 O13 117(2) . .
C57 C58 O12 132(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C15' C16' 1.3900 .
C15' C20' 1.3900 .
C15' C5 1.504(7) .
C16' C17' 1.3900 .
C16' H16' 0.9300 .
C17' C18' 1.3900 .
C17' H17' 0.9300 .
C18' C19' 1.3900 .
C18' C21 1.500(8) .
C19' C20' 1.3900 .
C19' H19' 0.9300 .
C20' H20' 0.9300 .
C8' C9' 1.3761 .
C8' C13' 1.4073 .
C8' C6 1.493(8) .
C9' C10' 1.4858 .
C9' H9' 0.9300 .
C10' C11' 1.2871 .
C10' H10' 0.9300 .
C11' C12' 1.2236 .
C11' C14 1.513(9) .
C12' C13' 1.6667 .
C12' H12' 0.9300 .
C13' H13' 0.9300 .
C8 C9 1.347(19) .
C8 C13 1.369(19) .
C8 C6 1.503(15) .
C9 C10 1.416(18) .
C9 H9 0.9300 .
C10 C11 1.38(2) .
C10 H10 0.9300 .
C11 C12 1.45(2) .
C11 C14 1.504(15) .
C12 C13 1.384(19) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C15 C20 1.362(19) .
C15 C16 1.413(17) .
C15 C5 1.472(13) .
C16 C17 1.361(17) .
C16 H16 0.9300 .
C17 C18 1.399(19) .
C17 H17 0.9300 .
C18 C19 1.387(18) .
C18 C21 1.486(13) .
C19 C20 1.428(17) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C1 O2 1.243(8) .
C1 O1 1.276(7) .
C1 C2 1.500(8) .
C2 C7 1.377(8) .
C2 C3 1.397(8) .
C3 C4 1.381(8) .
C3 H3 0.9300 .
C4 C5 1.398(9) .
C4 H4 0.9300 .
C5 C6 1.397(8) .
C6 C7 1.413(8) .
C7 H7 0.9300 .
C14 O7 1.197(8) .
C14 O8 1.223(9) .
C14 Cd1 2.712(7) 2_577
C21 O10 1.237(8) .
C21 O9 1.270(7) .
C21 Cd1 2.760(6) 1_545
C43 C44 1.374(10) .
C43 N2 1.392(8) .
C43 C48 1.400(9) .
C44 C45 1.396(10) .
C44 H44 0.9300 .
C45 C46 1.399(12) .
C45 H45 0.9300 .
C46 C47 1.355(13) .
C46 H46 0.9300 .
C47 C48 1.392(10) .
C47 H47 0.9300 .
C48 N3 1.379(9) .
C49 N2 1.331(8) .
C49 N3 1.382(8) .
C49 C50 1.447(10) .
C50 C51 1.342(11) .
C50 N1 1.396(8) .
C51 S1 1.682(11) .
C51 H51 0.9300 .
C52 N1 1.282(10) .
C52 S1 1.704(8) .
C52 H52 0.9300 .
C53 N3 1.463(9) .
C53 C54 1.527(9) .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C54 C56 1.357(11) .
C54 C55 1.390(11) .
C55 C56 1.387(11) 2_676
C55 H55 0.9300 .
C56 C55 1.387(11) 2_676
C56 H56 0.9300 .
Cd1 N2 2.320(5) .
Cd1 O10 2.360(4) 1_565
Cd1 O8 2.371(6) 2_577
Cd1 O7 2.371(5) 2_577
Cd1 O1 2.434(4) .
Cd1 N1 2.447(6) .
Cd1 O9 2.458(5) 1_565
Cd1 C14 2.712(7) 2_577
Cd1 C21 2.760(6) 1_565
Cd2 O1 2.250(4) .
Cd2 O1 2.250(4) 2_687
Cd2 O3 2.290(5) 2_687
Cd2 O3 2.290(5) .
Cd2 O9 2.346(5) 1_565
Cd2 O9 2.346(5) 2_677
O7 Cd1 2.371(5) 2_577
O8 Cd1 2.371(6) 2_577
O9 Cd2 2.346(5) 1_545
O9 Cd1 2.458(5) 1_545
O10 Cd1 2.360(4) 1_545
C60 C59 1.323(18) .
C60 O13 1.397(17) .
C58 C57 1.185(17) .
C58 O12 1.380(17) .
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_4
C20' C15' C16' C17' 0.0 . .
C5 C15' C16' C17' -179.1(4) . .
C15' C16' C17' C18' 0.0 . .
C16' C17' C18' C19' 0.0 . .
C16' C17' C18' C21 174.8(5) . .
C17' C18' C19' C20' 0.0 . .
C21 C18' C19' C20' -174.7(5) . .
C18' C19' C20' C15' 0.0 . .
C16' C15' C20' C19' 0.0 . .
C5 C15' C20' C19' 179.0(4) . .
C13' C8' C9' C10' 3.2 . .
C6 C8' C9' C10' 177.8(4) . .
C8' C9' C10' C11' 2.5 . .
C9' C10' C11' C12' -9.9 . .
C9' C10' C11' C14 178.1(5) . .
C10' C11' C12' C13' 10.0 . .
C14 C11' C12' C13' -177.6(5) . .
C9' C8' C13' C12' -2.8 . .
C6 C8' C13' C12' -177.5(4) . .
C11' C12' C13' C8' -3.1 . .
C13 C8 C9 C10 -2(2) . .
C6 C8 C9 C10 -178.9(10) . .
C8 C9 C10 C11 -1(2) . .
C9 C10 C11 C12 3(2) . .
C9 C10 C11 C14 179.3(11) . .
C10 C11 C12 C13 -2(2) . .
C14 C11 C12 C13 -178.2(11) . .
C11 C12 C13 C8 -1(2) . .
C9 C8 C13 C12 3(2) . .
C6 C8 C13 C12 -180.0(10) . .
C20 C15 C16 C17 2(2) . .
C5 C15 C16 C17 -176.5(11) . .
C15 C16 C17 C18 1(2) . .
C16 C17 C18 C19 -4(2) . .
C16 C17 C18 C21 176.4(12) . .
C17 C18 C19 C20 4(2) . .
C21 C18 C19 C20 -175.9(11) . .
C16 C15 C20 C19 -2(2) . .
C5 C15 C20 C19 177.0(11) . .
C18 C19 C20 C15 -2(2) . .
O2 C1 C2 C7 165.2(6) . .
O1 C1 C2 C7 -13.6(8) . .
O2 C1 C2 C3 -13.2(9) . .
O1 C1 C2 C3 168.0(6) . .
C7 C2 C3 C4 -0.9(10) . .
C1 C2 C3 C4 177.5(6) . .
C2 C3 C4 C5 -1.3(10) . .
C3 C4 C5 C6 1.4(10) . .
C3 C4 C5 C15 -174.6(8) . .
C3 C4 C5 C15' -178.3(6) . .
C20 C15 C5 C6 63.8(15) . .
C16 C15 C5 C6 -117.5(11) . .
C20 C15 C5 C4 -120.2(12) . .
C16 C15 C5 C4 58.5(14) . .
C20 C15 C5 C15' -77(8) . .
C16 C15 C5 C15' 102(8) . .
C16' C15' C5 C6 -58.2(7) . .
C20' C15' C5 C6 122.7(6) . .
C16' C15' C5 C4 121.5(5) . .
C20' C15' C5 C4 -57.6(6) . .
C16' C15' C5 C15 -17(8) . .
C20' C15' C5 C15 164(8) . .
C4 C5 C6 C7 0.7(9) . .
C15 C5 C6 C7 176.7(8) . .
C15' C5 C6 C7 -179.6(6) . .
C4 C5 C6 C8' -178.4(6) . .
C15 C5 C6 C8' -2.4(11) . .
C15' C5 C6 C8' 1.3(9) . .
C4 C5 C6 C8 -177.1(8) . .
C15 C5 C6 C8 -1.1(12) . .
C15' C5 C6 C8 2.6(12) . .
C9' C8' C6 C5 58.2(7) . .
C13' C8' C6 C5 -127.2(5) . .
C9' C8' C6 C7 -120.9(5) . .
C13' C8' C6 C7 53.7(6) . .
C9' C8' C6 C8 -37(29) . .
C13' C8' C6 C8 137(29) . .
C9 C8 C6 C5 119.5(11) . .
C13 C8 C6 C5 -57.4(14) . .
C9 C8 C6 C7 -58.4(14) . .
C13 C8 C6 C7 124.7(10) . .
C9 C8 C6 C8' -156(30) . .
C13 C8 C6 C8' 28(28) . .
C3 C2 C7 C6 3.0(9) . .
C1 C2 C7 C6 -175.4(6) . .
C5 C6 C7 C2 -3.0(9) . .
C8' C6 C7 C2 176.2(6) . .
C8 C6 C7 C2 175.0(8) . .
C10 C11 C14 O7 -10.6(17) . .
C12 C11 C14 O7 164.9(11) . .
C10 C11 C14 O8 168.1(12) . .
C12 C11 C14 O8 -16.4(16) . .
C10 C11 C14 C11' -65(35) . .
C12 C11 C14 C11' 111(36) . .
C10 C11 C14 Cd1 97(12) . 2_577
C12 C11 C14 Cd1 -87(12) . 2_577
C12' C11' C14 O7 -124.2(6) . .
C10' C11' C14 O7 49.0(8) . .
C12' C11' C14 O8 55.6(8) . .
C10' C11' C14 O8 -131.2(7) . .
C12' C11' C14 C11 2(36) . .
C10' C11' C14 C11 175(36) . .
C12' C11' C14 Cd1 -26(13) . 2_577
C10' C11' C14 Cd1 147(13) . 2_577
C17 C18 C21 O10 -156.6(11) . .
C19 C18 C21 O10 23.7(17) . .
C17 C18 C21 O9 22.4(16) . .
C19 C18 C21 O9 -157.3(11) . .
C17 C18 C21 C18' -150(9) . .
C19 C18 C21 C18' 30(8) . .
C17 C18 C21 Cd1 -53(7) . 1_545
C19 C18 C21 Cd1 128(5) . 1_545
C17' C18' C21 O10 145.1(5) . .
C19' C18' C21 O10 -40.2(7) . .
C17' C18' C21 O9 -36.6(7) . .
C19' C18' C21 O9 138.2(5) . .
C17' C18' C21 C18 -29(8) . .
C19' C18' C21 C18 146(9) . .
C17' C18' C21 Cd1 -151(3) . 1_545
C19' C18' C21 Cd1 24(4) . 1_545
N2 C43 C44 C45 179.5(6) . .
C48 C43 C44 C45 0.4(10) . .
C43 C44 C45 C46 -0.4(11) . .
C44 C45 C46 C47 0.1(13) . .
C45 C46 C47 C48 0.1(12) . .
C46 C47 C48 N3 -178.8(7) . .
C46 C47 C48 C43 0.0(11) . .
C44 C43 C48 N3 178.8(6) . .
N2 C43 C48 N3 -0.5(7) . .
C44 C43 C48 C47 -0.2(10) . .
N2 C43 C48 C47 -179.5(6) . .
N2 C49 C50 C51 171.4(9) . .
N3 C49 C50 C51 -9.2(13) . .
N2 C49 C50 N1 -7.7(9) . .
N3 C49 C50 N1 171.7(6) . .
N1 C50 C51 S1 -1.7(10) . .
C49 C50 C51 S1 179.2(6) . .
N3 C53 C54 C56 -144.8(8) . .
N3 C53 C54 C55 38.3(10) . .
C56 C54 C55 C56 2.4(14) . 2_676
C53 C54 C55 C56 179.3(7) . 2_676
C55 C54 C56 C55 -2.5(14) . 2_676
C53 C54 C56 C55 -179.4(8) . 2_676
S1 C52 N1 C50 -1.0(9) . .
S1 C52 N1 Cd1 167.3(4) . .
C51 C50 N1 C52 1.7(10) . .
C49 C50 N1 C52 -179.0(7) . .
C51 C50 N1 Cd1 -168.9(6) . .
C49 C50 N1 Cd1 10.4(7) . .
N2 Cd1 N1 C52 -175.4(8) . .
O10 Cd1 N1 C52 50.3(8) 1_565 .
O8 Cd1 N1 C52 -49.9(11) 2_577 .
O7 Cd1 N1 C52 131.2(8) 2_577 .
O1 Cd1 N1 C52 -78.7(8) . .
O9 Cd1 N1 C52 -4.1(8) 1_565 .
C14 Cd1 N1 C52 142(2) 2_577 .
C21 Cd1 N1 C52 23.7(8) 1_565 .
N2 Cd1 N1 C50 -7.6(4) . .
O10 Cd1 N1 C50 -141.9(5) 1_565 .
O8 Cd1 N1 C50 117.9(7) 2_577 .
O7 Cd1 N1 C50 -61.0(7) 2_577 .
O1 Cd1 N1 C50 89.0(5) . .
O9 Cd1 N1 C50 163.7(5) 1_565 .
C14 Cd1 N1 C50 -50(3) 2_577 .
C21 Cd1 N1 C50 -168.5(5) 1_565 .
N3 C49 N2 C43 -0.1(7) . .
C50 C49 N2 C43 179.4(6) . .
N3 C49 N2 Cd1 -178.9(4) . .
C50 C49 N2 Cd1 0.6(7) . .
C44 C43 N2 C49 -178.9(7) . .
C48 C43 N2 C49 0.4(7) . .
C44 C43 N2 Cd1 -0.4(10) . .
C48 C43 N2 Cd1 178.8(4) . .
O10 Cd1 N2 C49 66.7(5) 1_565 .
O8 Cd1 N2 C49 -154.7(4) 2_577 .
O7 Cd1 N2 C49 159.8(4) 2_577 .
O1 Cd1 N2 C49 -77.2(4) . .
N1 Cd1 N2 C49 3.7(4) . .
O9 Cd1 N2 C49 -13.1(6) 1_565 .
C14 Cd1 N2 C49 -179.3(4) 2_577 .
C21 Cd1 N2 C49 36.3(6) 1_565 .
O10 Cd1 N2 C43 -111.6(6) 1_565 .
O8 Cd1 N2 C43 27.0(6) 2_577 .
O7 Cd1 N2 C43 -18.5(6) 2_577 .
O1 Cd1 N2 C43 104.5(6) . .
N1 Cd1 N2 C43 -174.7(6) . .
O9 Cd1 N2 C43 168.6(5) 1_565 .
C14 Cd1 N2 C43 2.4(6) 2_577 .
C21 Cd1 N2 C43 -142.0(5) 1_565 .
N2 C49 N3 C48 -0.2(7) . .
C50 C49 N3 C48 -179.6(6) . .
N2 C49 N3 C53 174.5(6) . .
C50 C49 N3 C53 -4.9(10) . .
C47 C48 N3 C49 179.3(7) . .
C43 C48 N3 C49 0.4(7) . .
C47 C48 N3 C53 4.4(11) . .
C43 C48 N3 C53 -174.6(5) . .
C54 C53 N3 C49 92.6(9) . .
C54 C53 N3 C48 -93.6(8) . .
O2 C1 O1 Cd2 -30.1(9) . .
C2 C1 O1 Cd2 148.7(4) . .
O2 C1 O1 Cd1 103.7(7) . .
C2 C1 O1 Cd1 -77.5(6) . .
O1 Cd2 O1 C1 35(100) 2_687 .
O3 Cd2 O1 C1 36.8(5) 2_687 .
O3 Cd2 O1 C1 -143.2(5) . .
O9 Cd2 O1 C1 131.9(5) 1_565 .
O9 Cd2 O1 C1 -48.1(5) 2_677 .
O1 Cd2 O1 Cd1 -103(100) 2_687 .
O3 Cd2 O1 Cd1 -101.5(2) 2_687 .
O3 Cd2 O1 Cd1 78.5(2) . .
O9 Cd2 O1 Cd1 -6.33(16) 1_565 .
O9 Cd2 O1 Cd1 173.67(16) 2_677 .
N2 Cd1 O1 C1 15.5(4) . .
O10 Cd1 O1 C1 -128.4(4) 1_565 .
O8 Cd1 O1 C1 137.4(5) 2_577 .
O7 Cd1 O1 C1 109.0(4) 2_577 .
N1 Cd1 O1 C1 -53.5(4) . .
O9 Cd1 O1 C1 -135.5(5) 1_565 .
C14 Cd1 O1 C1 123.7(4) 2_577 .
C21 Cd1 O1 C1 -130.7(4) 1_565 .
N2 Cd1 O1 Cd2 157.2(2) . .
O10 Cd1 O1 Cd2 13.3(3) 1_565 .
O8 Cd1 O1 Cd2 -80.9(3) 2_577 .
O7 Cd1 O1 Cd2 -109.3(2) 2_577 .
N1 Cd1 O1 Cd2 88.2(2) . .
O9 Cd1 O1 Cd2 6.19(16) 1_565 .
C14 Cd1 O1 Cd2 -94.7(2) 2_577 .
C21 Cd1 O1 Cd2 11.0(2) 1_565 .
O8 C14 O7 Cd1 -2.3(8) . 2_577
C11 C14 O7 Cd1 176.3(7) . 2_577
C11' C14 O7 Cd1 177.5(5) . 2_577
O7 C14 O8 Cd1 2.3(8) . 2_577
C11 C14 O8 Cd1 -176.3(7) . 2_577
C11' C14 O8 Cd1 -177.5(5) . 2_577
O10 C21 O9 Cd2 163.9(18) . 1_545
C18 C21 O9 Cd2 -15(3) . 1_545
C18' C21 O9 Cd2 -14(3) . 1_545
Cd1 C21 O9 Cd2 158(2) 1_545 1_545
O10 C21 O9 Cd1 6.1(6) . 1_545
C18 C21 O9 Cd1 -172.9(7) . 1_545
C18' C21 O9 Cd1 -172.2(5) . 1_545
O9 C21 O10 Cd1 -6.4(7) . 1_545
C18 C21 O10 Cd1 172.6(8) . 1_545
C18' C21 O10 Cd1 171.9(5) . 1_545
C50 C51 S1 C52 0.9(8) . .
N1 C52 S1 C51 0.0(8) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.500 0.500 132.0 11.0
