#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/46/7104697.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_7104697
loop_
_publ_author_name
'Feng, Rui'
'Jiang, Fei-Long'
'Chen, Lian'
'Yan, Chun-Feng'
'Wu, Ming-Yan'
'Hong, Mao-Chun'
_publ_section_title
;
 A luminescent homochiral 3D Cd(II) framework with a threefold
 interpenetrating uniform net 8(6).
;
_journal_issue                   35
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5296
_journal_page_last               5298
_journal_paper_doi               10.1039/b908792c
_journal_volume                  34
_journal_year                    2009
_chemical_formula_sum            'C27 H22 Cd N2 O4 S2'
_chemical_formula_weight         614.99
_chemical_name_systematic
;
?
;
_space_group_IT_number           145
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32'
_symmetry_space_group_name_H-M   'P 32'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   20.444(2)
_cell_length_b                   20.444(2)
_cell_length_c                   16.064(3)
_cell_measurement_reflns_used    14650
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4642
_cell_measurement_theta_min      2.6269
_cell_volume                     5814.5(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
;
Saturn70 (4x4 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            45695
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.30
_diffrn_standards_number         8849
_exptl_absorpt_coefficient_mu    1.043
_exptl_absorpt_correction_T_max  0.8426
_exptl_absorpt_correction_T_min  0.7381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2790
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.764
_refine_diff_density_min         -1.927
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_coef       0.0045(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     968
_refine_ls_number_reflns         14913
_refine_ls_number_restraints     115
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0613
_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)+(0.0514P)²+10.8037P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1393
_refine_ls_wR_factor_ref         0.1446
_reflns_number_gt                13350
_reflns_number_total             14913
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b908792c.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     P_32
_cod_original_sg_symbol_H-M      P_32
_cod_database_code               7104697
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
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
Cd1 Cd 0.68260(3) 0.84546(3) 0.19989(5) 0.0624(2) Uani 1 1 d . . .
Cd2 Cd 0.49115(3) 0.50708(3) 0.86711(5) 0.0650(3) Uani 1 1 d . . .
Cd3 Cd 0.82128(3) 0.65065(3) 0.49700(3) 0.04826(14) Uani 1 1 d . . .
S2 S 0.38651(11) 0.51068(14) 0.37987(17) 0.0737(6) Uani 1 1 d . . .
S6 S 0.80192(11) 0.93423(10) 0.71234(15) 0.0641(5) Uani 1 1 d . . .
S1 S 0.46886(13) 0.60325(12) 0.31910(17) 0.0737(6) Uani 1 1 d . . .
C27 C 0.3153(4) 0.3895(4) 0.5193(6) 0.068(2) Uani 1 1 d . . .
C14 C 0.6042(4) 0.6948(4) 0.2016(7) 0.071(2) Uani 1 1 d . . .
C68 C 0.7401(4) 0.7204(3) 0.5100(5) 0.0522(16) Uani 1 1 d . . .
C81 C 0.7577(4) 1.0260(4) 0.8279(5) 0.0554(17) Uani 1 1 d . . .
C20 C 0.4976(5) 0.5635(4) 0.2366(6) 0.069(2) Uani 1 1 d . . .
C18 C 0.4828(7) 0.4574(6) 0.1629(11) 0.111(5) Uani 1 1 d . . .
H18 H 0.4568 0.4053 0.1557 0.134 Uiso 1 1 calc R . .
O5 O 0.4803(4) 0.0880(4) 0.5780(5) 0.089(2) Uani 1 1 d . . .
N4 N 0.1105(4) 0.5551(4) 0.2997(6) 0.080(2) Uani 1 1 d . . .
C25 C 0.4403(5) 0.4187(5) 0.5749(7) 0.076(2) Uani 1 1 d . . .
H25 H 0.4152 0.3835 0.6168 0.091 Uiso 1 1 calc R . .
C26 C 0.3987(4) 0.4315(4) 0.5147(6) 0.062(2) Uani 1 1 d . . .
N2 N 1.1136(4) 0.8857(4) 0.7593(5) 0.0711(18) Uani 1 1 d . . .
C54 C 0.4126(5) 0.3566(4) 0.8594(6) 0.062(2) Uani 1 1 d . . .
C41 C 0.4196(4) 0.0619(4) 0.5412(6) 0.064(2) Uani 1 1 d . . .
N1 N 0.7672(3) 0.8879(3) 0.3072(5) 0.0613(15) Uani 1 1 d . . .
N5 N 0.7872(4) 0.5692(4) 0.6095(4) 0.0640(16) Uani 1 1 d . . .
C15 C 0.5609(4) 0.6105(4) 0.1902(6) 0.065(2) Uani 1 1 d . . .
O10 O 0.7298(4) 0.6785(4) 0.4501(5) 0.085(2) Uani 1 1 d . . .
O3 O 0.2837(4) 0.3447(5) 0.5780(8) 0.143(5) Uani 1 1 d . . .
C42 C 0.3779(4) 0.1065(4) 0.5338(5) 0.0561(17) Uani 1 1 d . . .
O2 O 0.6683(4) 0.7303(3) 0.1711(7) 0.115(2) Uani 1 1 d . . .
C80 C 0.7195(4) 0.9431(4) 0.8422(6) 0.062(2) Uani 1 1 d . . .
N3 N 0.4570(3) 0.5522(3) 0.7506(5) 0.0676(18) Uani 1 1 d . . .
C75 C 0.7344(4) 0.8955(4) 0.7960(6) 0.0619(19) Uani 1 1 d . . .
O11 O 0.7260(4) 1.0619(3) 0.8548(6) 0.106(3) Uani 1 1 d . . .
O7 O 0.3978(4) 0.3894(4) 0.9144(6) 0.107(2) Uani 1 1 d U . .
O12 O 0.8199(3) 1.0604(3) 0.7940(4) 0.0679(15) Uani 1 1 d . . .
C19 C 0.4601(6) 0.4869(5) 0.2223(7) 0.085(3) Uani 1 1 d . . .
H19 H 0.4183 0.4552 0.2546 0.102 Uiso 1 1 calc R . .
C69 C 0.6972(4) 0.7628(4) 0.5166(5) 0.0548(17) Uani 1 1 d . . .
N6 N 0.4405(3) 0.2168(3) 1.0607(5) 0.0668(17) Uani 1 1 d . . .
C65 C 0.4556(5) 0.1725(5) 1.0145(6) 0.067(2) Uani 1 1 d . . .
H65 H 0.4237 0.1205 1.0176 0.080 Uiso 1 1 calc R . .
O9 O 0.7853(4) 0.7277(4) 0.5671(4) 0.0797(18) Uani 1 1 d . . .
C64 C 0.5170(6) 0.2006(6) 0.9619(7) 0.087(3) Uani 1 1 d . . .
H64 H 0.5245 0.1677 0.9287 0.104 Uiso 1 1 calc R . .
S3 S 0.46433(12) 0.19253(15) 0.66530(14) 0.0711(6) Uani 1 1 d . . .
C31 C 0.4881(4) 0.6510(5) 0.6501(7) 0.082(3) Uani 1 1 d . . .
H31 H 0.5248 0.6964 0.6270 0.099 Uiso 1 1 calc R . .
C74 C 0.7143(4) 0.8186(4) 0.5780(5) 0.0555(17) Uani 1 1 d . . .
C43 C 0.3266(6) 0.0868(5) 0.4719(7) 0.088(3) Uani 1 1 d . . .
H43 H 0.3161 0.0461 0.4375 0.105 Uiso 1 1 calc R . .
C47 C 0.3933(5) 0.1657(5) 0.5874(6) 0.064(2) Uani 1 1 d . . .
C30 C 0.5052(5) 0.6188(5) 0.7172(8) 0.092(3) Uani 1 1 d . . .
H30 H 0.5534 0.6457 0.7400 0.110 Uiso 1 1 calc R . .
O1 O 0.5770(4) 0.7268(4) 0.2406(7) 0.115(2) Uani 1 1 d . . .
S4 S 0.46084(12) 0.27845(11) 0.72833(14) 0.0694(5) Uani 1 1 d . . .
S5 S 0.78968(11) 0.84063(11) 0.65028(15) 0.0659(5) Uani 1 1 d . . .
C70 C 0.6430(4) 0.7491(4) 0.4581(6) 0.067(2) Uani 1 1 d . . .
H70 H 0.6332 0.7135 0.4169 0.080 Uiso 1 1 calc R . .
C71 C 0.6024(5) 0.7867(5) 0.4586(7) 0.076(2) Uani 1 1 d . . .
H71 H 0.5660 0.7773 0.4184 0.092 Uiso 1 1 calc R . .
C39 C 0.1259(5) 0.6146(6) 0.3453(8) 0.087(3) Uani 1 1 d . . .
H39 H 0.0941 0.6348 0.3418 0.105 Uiso 1 1 calc R . .
C10 C 1.1371(8) 0.9791(6) 0.6587(8) 0.100(4) Uani 1 1 d . . .
H10 H 1.1736 1.0218 0.6309 0.120 Uiso 1 1 calc R . .
C11 C 1.1596(6) 0.9483(5) 0.7180(9) 0.097(4) Uani 1 1 d . . .
H11 H 1.2107 0.9724 0.7310 0.117 Uiso 1 1 calc R . .
C76 C 0.6955(6) 0.8198(5) 0.8138(7) 0.085(3) Uani 1 1 d . . .
H76 H 0.7029 0.7868 0.7805 0.102 Uiso 1 1 calc R . .
C21 C 0.4384(4) 0.4880(4) 0.4532(5) 0.0560(17) Uani 1 1 d . . .
C53 C 0.3708(4) 0.2719(4) 0.8591(5) 0.0539(16) Uani 1 1 d . . .
C57 C 0.7219(5) 0.5398(5) 0.6483(7) 0.076(2) Uani 1 1 d . . .
H57 H 0.6877 0.5543 0.6306 0.091 Uiso 1 1 calc R . .
C55 C 0.8186(5) 0.5011(5) 0.7080(7) 0.081(3) Uani 1 1 d . . .
H55 H 0.8550 0.4903 0.7276 0.097 Uiso 1 1 calc R . .
C48 C 0.3875(5) 0.2306(4) 0.8028(5) 0.064(2) Uani 1 1 d . . .
O8 O 0.4600(5) 0.3918(3) 0.8068(5) 0.105(2) Uani 1 1 d U . .
C49 C 0.3435(6) 0.1514(5) 0.8050(7) 0.087(3) Uani 1 1 d . . .
H49 H 0.3488 0.1223 0.7640 0.105 Uiso 1 1 calc R . .
O4 O 0.2766(3) 0.4012(5) 0.4679(5) 0.104(3) Uani 1 1 d . . .
C32 C 0.4148(4) 0.6137(4) 0.6186(6) 0.0627(19) Uani 1 1 d . . .
C56 C 0.8347(5) 0.5501(5) 0.6422(6) 0.076(2) Uani 1 1 d . . .
H56 H 0.8828 0.5714 0.6190 0.091 Uiso 1 1 calc R . .
C73 C 0.6730(4) 0.8556(4) 0.5787(6) 0.064(2) Uani 1 1 d . . .
H73 H 0.6831 0.8921 0.6189 0.077 Uiso 1 1 calc R . .
C28 C 0.3652(4) 0.5453(4) 0.6521(6) 0.0642(19) Uani 1 1 d . . .
H28 H 0.3161 0.5183 0.6317 0.077 Uiso 1 1 calc R . .
C59 C 0.7489(4) 0.4684(4) 0.7443(6) 0.067(2) Uani 1 1 d . . .
C33 C 0.3978(5) 0.6519(5) 0.5501(6) 0.076(2) Uani 1 1 d . . .
H33A H 0.4316 0.6593 0.5041 0.091 Uiso 1 1 calc R . .
H33B H 0.4094 0.7015 0.5695 0.091 Uiso 1 1 calc R . .
C40 C 0.1878(6) 0.6487(5) 0.3985(8) 0.089(3) Uani 1 1 d . . .
H40 H 0.1955 0.6896 0.4310 0.106 Uiso 1 1 calc R . .
C3 C 0.8043(6) 0.8552(5) 0.3291(6) 0.076(2) Uani 1 1 d . . .
H3 H 0.7930 0.8098 0.3038 0.091 Uiso 1 1 calc R . .
O6 O 0.3895(4) -0.0021(4) 0.5125(7) 0.128(4) Uani 1 1 d . . .
C79 C 0.6666(4) 0.9122(5) 0.9075(6) 0.072(2) Uani 1 1 d . . .
H79 H 0.6561 0.9437 0.9395 0.087 Uiso 1 1 calc R . .
C34 C 0.3187(4) 0.6122(5) 0.5177(6) 0.070(2) Uani 1 1 d . . .
H34A H 0.2837 0.6014 0.5633 0.084 Uiso 1 1 calc R . .
H34B H 0.3077 0.5646 0.4926 0.084 Uiso 1 1 calc R . .
C52 C 0.3150(5) 0.2341(5) 0.9192(6) 0.074(2) Uani 1 1 d . . .
H52 H 0.3048 0.2624 0.9568 0.089 Uiso 1 1 calc R . .
C58 C 0.6999(5) 0.4880(5) 0.7148(7) 0.077(2) Uani 1 1 d . . .
H58 H 0.6519 0.4677 0.7378 0.093 Uiso 1 1 calc R . .
C17 C 0.5439(6) 0.5015(5) 0.1109(7) 0.089(3) Uani 1 1 d . . .
H17 H 0.5579 0.4806 0.0678 0.106 Uiso 1 1 calc R . .
C35 C 0.3080(6) 0.6617(6) 0.4520(10) 0.116(3) Uani 1 1 d U . .
H35A H 0.3099 0.7046 0.4803 0.139 Uiso 1 1 calc R . .
H35B H 0.3502 0.6813 0.4135 0.139 Uiso 1 1 calc R . .
C62 C 0.6397(6) 0.3118(6) 0.9095(9) 0.107(3) Uani 1 1 d U . .
H62A H 0.6424 0.2717 0.8803 0.128 Uiso 1 1 calc R . .
H62B H 0.6814 0.3339 0.9487 0.128 Uiso 1 1 calc R . .
C22 C 0.5165(5) 0.5234(5) 0.4526(6) 0.073(2) Uani 1 1 d . . .
H22 H 0.5431 0.5594 0.4119 0.088 Uiso 1 1 calc R . .
C36 C 0.2365(6) 0.6227(5) 0.4031(9) 0.099(3) Uani 1 1 d U . .
C61 C 0.6513(4) 0.3720(5) 0.8464(7) 0.077(2) Uani 1 1 d . . .
H61A H 0.6171 0.3488 0.7999 0.093 Uiso 1 1 calc R . .
H61B H 0.6401 0.4083 0.8720 0.093 Uiso 1 1 calc R . .
C50 C 0.2931(6) 0.1182(5) 0.8680(8) 0.092(4) Uani 1 1 d . . .
H50 H 0.2695 0.0660 0.8731 0.111 Uiso 1 1 calc R . .
C5 C 0.8795(7) 0.9517(5) 0.4273(7) 0.091(3) Uani 1 1 d . . .
C16 C 0.5831(5) 0.5793(5) 0.1278(7) 0.087(3) Uani 1 1 d . . .
H16 H 0.6253 0.6108 0.0961 0.105 Uiso 1 1 calc R . .
C60 C 0.7316(5) 0.4121(6) 0.8153(7) 0.086(3) Uani 1 1 d . . .
H60A H 0.7439 0.3744 0.7968 0.103 Uiso 1 1 calc R . .
H60B H 0.7646 0.4388 0.8617 0.103 Uiso 1 1 calc R . .
C78 C 0.6307(6) 0.8368(6) 0.9243(8) 0.091(3) Uani 1 1 d . . .
H78 H 0.5955 0.8167 0.9672 0.110 Uiso 1 1 calc R . .
C51 C 0.2748(6) 0.1567(6) 0.9247(7) 0.086(3) Uani 1 1 d . . .
H51 H 0.2373 0.1319 0.9645 0.103 Uiso 1 1 calc R . .
C24 C 0.5179(5) 0.4577(6) 0.5731(7) 0.089(3) Uani 1 1 d . . .
H24 H 0.5454 0.4505 0.6146 0.107 Uiso 1 1 calc R . .
C63 C 0.5674(5) 0.2773(6) 0.9579(8) 0.098(3) Uani 1 1 d U . .
C29 C 0.3875(4) 0.5162(4) 0.7154(6) 0.067(2) Uani 1 1 d . . .
H29 H 0.3527 0.4687 0.7357 0.080 Uiso 1 1 calc R . .
C9 C 1.0667(9) 0.9518(6) 0.6384(9) 0.134(4) Uani 1 1 d U . .
C77 C 0.6469(6) 0.7917(5) 0.8785(9) 0.101(4) Uani 1 1 d . . .
H77 H 0.6243 0.7406 0.8913 0.121 Uiso 1 1 calc R . .
C38 C 0.1569(6) 0.5289(6) 0.3050(10) 0.111(3) Uani 1 1 d U . .
H38 H 0.1474 0.4873 0.2726 0.133 Uiso 1 1 calc R . .
C67 C 0.5490(6) 0.3224(6) 1.0034(9) 0.117(3) Uani 1 1 d U . .
H67 H 0.5794 0.3746 1.0004 0.140 Uiso 1 1 calc R . .
C72 C 0.6185(5) 0.8393(5) 0.5221(6) 0.074(3) Uani 1 1 d . . .
H72 H 0.5907 0.8639 0.5253 0.089 Uiso 1 1 calc R . .
C12 C 1.0438(6) 0.8552(7) 0.7370(10) 0.129(6) Uani 1 1 d . . .
H12 H 1.0088 0.8110 0.7636 0.155 Uiso 1 1 calc R . .
C4 C 0.8601(7) 0.8850(6) 0.3886(8) 0.102(4) Uani 1 1 d . . .
H4 H 0.8851 0.8591 0.4028 0.123 Uiso 1 1 calc R . .
C13 C 1.0183(9) 0.8843(7) 0.6761(10) 0.155(4) Uani 1 1 d U . .
H13 H 0.9678 0.8580 0.6604 0.186 Uiso 1 1 calc R . .
C66 C 0.4857(6) 0.2912(5) 1.0540(10) 0.124(6) Uani 1 1 d . . .
H66 H 0.4743 0.3231 1.0841 0.149 Uiso 1 1 calc R . .
C23 C 0.5545(5) 0.5075(5) 0.5087(7) 0.083(3) Uani 1 1 d . . .
H23 H 0.6067 0.5304 0.5044 0.099 Uiso 1 1 calc R . .
C2 C 0.7826(6) 0.9510(6) 0.3498(8) 0.091(3) Uani 1 1 d . . .
H2 H 0.7536 0.9736 0.3397 0.110 Uiso 1 1 calc R . .
C46 C 0.3562(7) 0.2046(7) 0.5785(9) 0.124(6) Uani 1 1 d . . .
H46 H 0.3672 0.2450 0.6136 0.149 Uiso 1 1 calc R . .
C1 C 0.8390(7) 0.9825(6) 0.4067(8) 0.094(3) Uani 1 1 d . . .
H1 H 0.8493 1.0275 0.4321 0.113 Uiso 1 1 calc R . .
C37 C 0.2200(6) 0.5602(6) 0.3568(10) 0.114(3) Uani 1 1 d U . .
H37 H 0.2507 0.5387 0.3599 0.137 Uiso 1 1 calc R . .
C44 C 0.2892(8) 0.1279(7) 0.4594(11) 0.142(7) Uani 1 1 d . . .
H44 H 0.2573 0.1177 0.4139 0.171 Uiso 1 1 calc R . .
C7 C 0.9726(8) 0.9457(6) 0.5305(9) 0.124(3) Uani 1 1 d U . .
H6A H 0.9343 0.9032 0.5618 0.149 Uiso 1 1 calc R . .
H6B H 0.9900 0.9259 0.4861 0.149 Uiso 1 1 calc R . .
C6 C 0.9384(9) 0.9904(6) 0.4931(9) 0.141(4) Uani 1 1 d U . .
H7A H 0.9163 1.0047 0.5379 0.169 Uiso 1 1 calc R . .
H7B H 0.9791 1.0366 0.4695 0.169 Uiso 1 1 calc R . .
C8 C 1.0344(9) 0.9918(7) 0.5841(9) 0.156(4) Uani 1 1 d U . .
H8A H 1.0186 1.0189 0.6209 0.188 Uiso 1 1 calc R . .
H8B H 1.0752 1.0292 0.5500 0.188 Uiso 1 1 calc R . .
C45 C 0.3003(8) 0.1836(9) 0.5153(12) 0.128(5) Uani 1 1 d U . .
H45 H 0.2716 0.2073 0.5119 0.154 Uiso 1 1 calc R . .
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'
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'
H H 0.0000 0.0000 '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
O2 Cd1 N1 103.2(3) . . ?
O2 Cd1 O4 116.7(3) . 2_664 ?
N1 Cd1 O4 139.0(2) . 2_664 ?
O2 Cd1 N2 83.9(3) . 3_674 ?
N1 Cd1 N2 96.4(2) . 3_674 ?
O4 Cd1 N2 96.9(3) 2_664 3_674 ?
O2 Cd1 O3 160.7(3) . 2_664 ?
N1 Cd1 O3 84.4(2) . 2_664 ?
O4 Cd1 O3 54.7(3) 2_664 2_664 ?
N2 Cd1 O3 113.2(3) 3_674 2_664 ?
O2 Cd1 O1 54.7(3) . . ?
N1 Cd1 O1 107.9(3) . . ?
O4 Cd1 O1 88.8(3) 2_664 . ?
N2 Cd1 O1 135.3(3) 3_674 . ?
O3 Cd1 O1 106.2(3) 2_664 . ?
O2 Cd1 C27 141.7(3) . 2_664 ?
N1 Cd1 C27 111.7(3) . 2_664 ?
O4 Cd1 C27 27.4(3) 2_664 2_664 ?
N2 Cd1 C27 106.7(2) 3_674 2_664 ?
O3 Cd1 C27 27.3(3) 2_664 2_664 ?
O1 Cd1 C27 98.5(2) . 2_664 ?
O6 Cd2 N4 99.8(3) 3_665 2_665 ?
O6 Cd2 O8 120.2(3) 3_665 . ?
N4 Cd2 O8 139.3(3) 2_665 . ?
O6 Cd2 O7 160.0(3) 3_665 . ?
N4 Cd2 O7 85.3(2) 2_665 . ?
O8 Cd2 O7 54.6(3) . . ?
O6 Cd2 N3 84.1(3) 3_665 . ?
N4 Cd2 N3 96.7(3) 2_665 . ?
O8 Cd2 N3 94.7(3) . . ?
O7 Cd2 N3 114.6(3) . . ?
O6 Cd2 O5 54.2(2) 3_665 3_665 ?
N4 Cd2 O5 110.5(3) 2_665 3_665 ?
O8 Cd2 O5 89.2(3) . 3_665 ?
O7 Cd2 O5 105.9(3) . 3_665 ?
N3 Cd2 O5 132.6(2) . 3_665 ?
O6 Cd2 C41 27.1(2) 3_665 3_665 ?
N4 Cd2 C41 109.5(2) 2_665 3_665 ?
O8 Cd2 C41 103.9(3) . 3_665 ?
O7 Cd2 C41 133.1(3) . 3_665 ?
N3 Cd2 C41 107.6(3) . 3_665 ?
O5 Cd2 C41 27.3(2) 3_665 3_665 ?
O11 Cd3 N6 101.0(3) 2_764 3_664 ?
O11 Cd3 N5 82.7(2) 2_764 . ?
N6 Cd3 N5 97.1(3) 3_664 . ?
O11 Cd3 O9 119.7(3) 2_764 . ?
N6 Cd3 O9 139.2(2) 3_664 . ?
N5 Cd3 O9 91.5(2) . . ?
O11 Cd3 O10 159.6(2) 2_764 . ?
N6 Cd3 O10 85.5(2) 3_664 . ?
N5 Cd3 O10 115.9(3) . . ?
O9 Cd3 O10 55.3(2) . . ?
O11 Cd3 O12 54.91(19) 2_764 2_764 ?
N6 Cd3 O12 112.6(2) 3_664 2_764 ?
N5 Cd3 O12 131.1(2) . 2_764 ?
O9 Cd3 O12 90.2(2) . 2_764 ?
O10 Cd3 O12 104.7(2) . 2_764 ?
O11 Cd3 C81 28.0(2) 2_764 2_764 ?
N6 Cd3 C81 110.8(2) 3_664 2_764 ?
N5 Cd3 C81 107.0(2) . 2_764 ?
O9 Cd3 C81 104.5(2) . 2_764 ?
O10 Cd3 C81 131.7(2) . 2_764 ?
O12 Cd3 C81 27.06(19) 2_764 2_764 ?
C21 S2 S1 103.5(2) . . ?
C75 S6 S5 104.0(3) . . ?
C20 S1 S2 103.7(3) . . ?
O3 C27 O4 119.8(7) . . ?
O3 C27 C26 119.3(9) . . ?
O4 C27 C26 120.9(8) . . ?
O3 C27 Cd1 60.3(5) . 3_565 ?
O4 C27 Cd1 59.4(4) . 3_565 ?
C26 C27 Cd1 177.3(6) . 3_565 ?
O1 C14 O2 121.4(8) . . ?
O1 C14 C15 120.7(7) . . ?
O2 C14 C15 117.9(9) . . ?
O10 C68 O9 120.8(6) . . ?
O10 C68 C69 120.3(7) . . ?
O9 C68 C69 118.9(6) . . ?
O12 C81 O11 120.0(6) . . ?
O12 C81 C80 121.6(6) . . ?
O11 C81 C80 118.4(7) . . ?
O12 C81 Cd3 62.5(4) . 3_675 ?
O11 C81 Cd3 57.9(4) . 3_675 ?
C80 C81 Cd3 170.3(6) . 3_675 ?
C19 C20 C15 119.8(9) . . ?
C19 C20 S1 121.0(7) . . ?
C15 C20 S1 119.1(6) . . ?
C19 C18 C17 122.7(10) . . ?
C19 C18 H18 118.6 . . ?
C17 C18 H18 118.6 . . ?
C41 O5 Cd2 90.3(5) . 2_654 ?
C38 N4 C39 117.2(8) . . ?
C38 N4 Cd2 120.5(8) . 3_564 ?
C39 N4 Cd2 121.8(5) . 3_564 ?
C24 C25 C26 120.7(9) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C25 C26 C21 118.6(7) . . ?
C25 C26 C27 119.3(8) . . ?
C21 C26 C27 122.0(8) . . ?
C12 N2 C11 114.1(9) . . ?
C12 N2 Cd1 122.8(6) . 2_765 ?
C11 N2 Cd1 123.1(7) . 2_765 ?
O8 C54 O7 121.0(8) . . ?
O8 C54 C53 120.5(7) . . ?
O7 C54 C53 118.5(9) . . ?
O6 C41 O5 120.2(8) . . ?
O6 C41 C42 118.5(8) . . ?
O5 C41 C42 121.3(6) . . ?
O6 C41 Cd2 58.6(4) . 2_654 ?
O5 C41 Cd2 62.4(4) . 2_654 ?
C42 C41 Cd2 173.0(6) . 2_654 ?
C3 N1 C2 116.2(8) . . ?
C3 N1 Cd1 122.7(6) . . ?
C2 N1 Cd1 121.1(6) . . ?
C57 N5 C56 113.8(7) . . ?
C57 N5 Cd3 124.8(6) . . ?
C56 N5 Cd3 121.4(5) . . ?
C16 C15 C20 118.6(8) . . ?
C16 C15 C14 118.5(8) . . ?
C20 C15 C14 122.8(8) . . ?
C68 O10 Cd3 92.2(5) . . ?
C27 O3 Cd1 92.3(6) . 3_565 ?
C43 C42 C47 121.3(7) . . ?
C43 C42 C41 117.4(7) . . ?
C47 C42 C41 121.3(7) . . ?
C14 O2 Cd1 94.4(6) . . ?
C75 C80 C79 118.5(7) . . ?
C75 C80 C81 123.2(7) . . ?
C79 C80 C81 118.4(7) . . ?
C30 N3 C29 115.2(8) . . ?
C30 N3 Cd2 120.8(5) . . ?
C29 N3 Cd2 123.9(6) . . ?
C76 C75 C80 118.5(8) . . ?
C76 C75 S6 122.4(7) . . ?
C80 C75 S6 119.0(6) . . ?
C81 O11 Cd3 94.2(5) . 3_675 ?
C54 O7 Cd2 91.8(6) . . ?
C81 O12 Cd3 90.4(4) . 3_675 ?
C18 C19 C20 120.9(9) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C70 C69 C74 119.5(6) . . ?
C70 C69 C68 118.4(7) . . ?
C74 C69 C68 122.0(7) . . ?
C65 N6 C66 118.2(7) . . ?
C65 N6 Cd3 122.6(5) . 2_655 ?
C66 N6 Cd3 118.8(7) . 2_655 ?
N6 C65 C64 122.3(8) . . ?
N6 C65 H65 118.9 . . ?
C64 C65 H65 118.9 . . ?
C68 O9 Cd3 91.7(4) . . ?
C65 C64 C63 120.6(9) . . ?
C65 C64 H64 119.7 . . ?
C63 C64 H64 119.7 . . ?
C47 S3 S4 103.7(3) . . ?
C30 C31 C32 118.5(8) . . ?
C30 C31 H31 120.7 . . ?
C32 C31 H31 120.7 . . ?
C73 C74 C69 118.2(7) . . ?
C73 C74 S5 122.5(6) . . ?
C69 C74 S5 119.2(5) . . ?
C42 C43 C44 120.1(9) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C46 C47 C42 119.9(8) . . ?
C46 C47 S3 120.2(6) . . ?
C42 C47 S3 119.9(6) . . ?
N3 C30 C31 124.2(8) . . ?
N3 C30 H30 117.9 . . ?
C31 C30 H30 117.9 . . ?
C14 O1 Cd1 88.9(5) . . ?
C48 S4 S3 103.9(2) . . ?
C74 S5 S6 103.7(2) . . ?
C69 C70 C71 122.1(8) . . ?
C69 C70 H70 119.0 . . ?
C71 C70 H70 119.0 . . ?
C70 C71 C72 117.0(8) . . ?
C70 C71 H71 121.5 . . ?
C72 C71 H71 121.5 . . ?
N4 C39 C40 122.8(9) . . ?
N4 C39 H39 118.6 . . ?
C40 C39 H39 118.6 . . ?
C9 C10 C11 122.8(11) . . ?
C9 C10 H10 118.6 . . ?
C11 C10 H10 118.6 . . ?
N2 C11 C10 124.3(11) . . ?
N2 C11 H11 117.9 . . ?
C10 C11 H11 117.9 . . ?
C77 C76 C75 121.9(9) . . ?
C77 C76 H76 119.0 . . ?
C75 C76 H76 119.0 . . ?
C22 C21 C26 117.9(7) . . ?
C22 C21 S2 122.4(7) . . ?
C26 C21 S2 119.6(5) . . ?
C48 C53 C52 119.6(7) . . ?
C48 C53 C54 122.1(7) . . ?
C52 C53 C54 118.2(7) . . ?
N5 C57 C58 125.0(8) . . ?
N5 C57 H57 117.5 . . ?
C58 C57 H57 117.5 . . ?
C59 C55 C56 119.7(8) . . ?
C59 C55 H55 120.2 . . ?
C56 C55 H55 120.2 . . ?
C53 C48 C49 118.3(8) . . ?
C53 C48 S4 119.9(6) . . ?
C49 C48 S4 121.9(6) . . ?
C54 O8 Cd2 92.5(5) . . ?
C50 C49 C48 118.8(8) . . ?
C50 C49 H49 120.6 . . ?
C48 C49 H49 120.6 . . ?
C27 O4 Cd1 93.2(5) . 3_565 ?
C28 C32 C31 117.6(8) . . ?
C28 C32 C33 125.6(7) . . ?
C31 C32 C33 116.8(7) . . ?
N5 C56 C55 125.1(8) . . ?
N5 C56 H56 117.5 . . ?
C55 C56 H56 117.5 . . ?
C72 C73 C74 121.0(8) . . ?
C72 C73 H73 119.5 . . ?
C74 C73 H73 119.5 . . ?
C32 C28 C29 120.1(7) . . ?
C32 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C58 C59 C55 117.2(8) . . ?
C58 C59 C60 124.2(7) . . ?
C55 C59 C60 118.6(8) . . ?
C32 C33 C34 116.5(7) . . ?
C32 C33 H33A 108.2 . . ?
C34 C33 H33A 108.2 . . ?
C32 C33 H33B 108.2 . . ?
C34 C33 H33B 108.2 . . ?
H33A C33 H33B 107.3 . . ?
C36 C40 C39 120.3(10) . . ?
C36 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
N1 C3 C4 122.3(8) . . ?
N1 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C41 O6 Cd2 94.3(6) . 2_654 ?
C78 C79 C80 121.0(8) . . ?
C78 C79 H79 119.5 . . ?
C80 C79 H79 119.5 . . ?
C33 C34 C35 110.5(7) . . ?
C33 C34 H34A 109.6 . . ?
C35 C34 H34A 109.6 . . ?
C33 C34 H34B 109.6 . . ?
C35 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
C51 C52 C53 122.4(8) . . ?
C51 C52 H52 118.8 . . ?
C53 C52 H52 118.8 . . ?
C59 C58 C57 119.2(8) . . ?
C59 C58 H58 120.4 . . ?
C57 C58 H58 120.4 . . ?
C18 C17 C16 115.7(10) . . ?
C18 C17 H17 122.1 . . ?
C16 C17 H17 122.1 . . ?
C36 C35 C34 115.4(9) . . ?
C36 C35 H35A 108.4 . . ?
C34 C35 H35A 108.4 . . ?
C36 C35 H35B 108.4 . . ?
C34 C35 H35B 108.4 . . ?
H35A C35 H35B 107.5 . . ?
C63 C62 C61 116.4(8) . . ?
C63 C62 H62A 108.2 . . ?
C61 C62 H62A 108.2 . . ?
C63 C62 H62B 108.2 . . ?
C61 C62 H62B 108.2 . . ?
H62A C62 H62B 107.3 . . ?
C23 C22 C21 121.9(9) . . ?
C23 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
C40 C36 C37 117.0(9) . . ?
C40 C36 C35 122.6(11) . . ?
C37 C36 C35 120.3(10) . . ?
C60 C61 C62 110.4(7) . . ?
C60 C61 H61A 109.6 . . ?
C62 C61 H61A 109.6 . . ?
C60 C61 H61B 109.6 . . ?
C62 C61 H61B 109.6 . . ?
H61A C61 H61B 108.1 . . ?
C49 C50 C51 124.3(8) . . ?
C49 C50 H50 117.9 . . ?
C51 C50 H50 117.9 . . ?
C1 C5 C4 115.3(10) . . ?
C1 C5 C6 117.4(10) . . ?
C4 C5 C6 127.3(10) . . ?
C15 C16 C17 122.1(8) . . ?
C15 C16 H16 118.9 . . ?
C17 C16 H16 118.9 . . ?
C61 C60 C59 115.8(8) . . ?
C61 C60 H60A 108.3 . . ?
C59 C60 H60A 108.3 . . ?
C61 C60 H60B 108.3 . . ?
C59 C60 H60B 108.3 . . ?
H60A C60 H60B 107.4 . . ?
C77 C78 C79 119.3(10) . . ?
C77 C78 H78 120.4 . . ?
C79 C78 H78 120.4 . . ?
C52 C51 C50 116.1(9) . . ?
C52 C51 H51 122.0 . . ?
C50 C51 H51 122.0 . . ?
C25 C24 C23 119.1(9) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C67 C63 C64 116.1(8) . . ?
C67 C63 C62 120.0(9) . . ?
C64 C63 C62 124.0(10) . . ?
N3 C29 C28 124.2(8) . . ?
N3 C29 H29 117.9 . . ?
C28 C29 H29 117.9 . . ?
C10 C9 C13 114.1(12) . . ?
C10 C9 C8 125.9(12) . . ?
C13 C9 C8 119.6(14) . . ?
C78 C77 C76 120.7(9) . . ?
C78 C77 H77 119.7 . . ?
C76 C77 H77 119.7 . . ?
N4 C38 C37 123.1(11) . . ?
N4 C38 H38 118.5 . . ?
C37 C38 H38 118.5 . . ?
C66 C67 C63 120.8(9) . . ?
C66 C67 H67 119.6 . . ?
C63 C67 H67 119.6 . . ?
C73 C72 C71 122.1(7) . . ?
C73 C72 H72 119.0 . . ?
C71 C72 H72 119.0 . . ?
N2 C12 C13 123.7(11) . . ?
N2 C12 H12 118.1 . . ?
C13 C12 H12 118.1 . . ?
C5 C4 C3 121.5(9) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C12 C13 C9 120.6(13) . . ?
C12 C13 H13 119.7 . . ?
C9 C13 H13 119.7 . . ?
N6 C66 C67 121.9(10) . . ?
N6 C66 H66 119.1 . . ?
C67 C66 H66 119.1 . . ?
C22 C23 C24 121.3(8) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
N1 C2 C1 122.1(9) . . ?
N1 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
C47 C46 C45 120.0(10) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C5 C1 C2 122.3(10) . . ?
C5 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C36 C37 C38 119.6(10) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
C45 C44 C43 119.1(11) . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C8 C7 C6 111.2(10) . . ?
C8 C7 H6A 109.4 . . ?
C6 C7 H6A 109.4 . . ?
C8 C7 H6B 109.4 . . ?
C6 C7 H6B 109.4 . . ?
H6A C7 H6B 108.0 . . ?
C5 C6 C7 116.8(10) . . ?
C5 C6 H7A 108.1 . . ?
C7 C6 H7A 108.1 . . ?
C5 C6 H7B 108.1 . . ?
C7 C6 H7B 108.1 . . ?
H7A C6 H7B 107.3 . . ?
C7 C8 C9 117.4(11) . . ?
C7 C8 H8A 108.0 . . ?
C9 C8 H8A 108.0 . . ?
C7 C8 H8B 108.0 . . ?
C9 C8 H8B 108.0 . . ?
H8A C8 H8B 107.2 . . ?
C44 C45 C46 119.3(11) . . ?
C44 C45 H45 120.4 . . ?
C46 C45 H45 120.4 . . ?
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 O2 2.271(7) . ?
Cd1 N1 2.284(7) . ?
Cd1 O4 2.336(6) 2_664 ?
Cd1 N2 2.343(7) 3_674 ?
Cd1 O3 2.356(7) 2_664 ?
Cd1 O1 2.395(6) . ?
Cd1 C27 2.709(7) 2_664 ?
Cd2 O6 2.293(7) 3_665 ?
Cd2 N4 2.313(7) 2_665 ?
Cd2 O8 2.323(6) . ?
Cd2 O7 2.327(7) . ?
Cd2 N3 2.341(7) . ?
Cd2 O5 2.374(6) 3_665 ?
Cd2 C41 2.680(7) 3_665 ?
Cd3 O11 2.298(6) 2_764 ?
Cd3 N6 2.311(6) 3_664 ?
Cd3 N5 2.316(6) . ?
Cd3 O9 2.334(5) . ?
Cd3 O10 2.334(6) . ?
Cd3 O12 2.401(5) 2_764 ?
Cd3 C81 2.706(7) 2_764 ?
S2 C21 1.794(8) . ?
S2 S1 2.045(3) . ?
S6 C75 1.801(9) . ?
S6 S5 2.059(2) . ?
S1 C20 1.800(10) . ?
C27 O3 1.245(12) . ?
C27 O4 1.247(11) . ?
C27 C26 1.479(10) . ?
C27 Cd1 2.709(7) 3_565 ?
C14 O1 1.224(12) . ?
C14 O2 1.237(10) . ?
C14 C15 1.504(11) . ?
C68 O10 1.235(9) . ?
C68 O9 1.255(9) . ?
C68 C69 1.516(9) . ?
C81 O12 1.231(9) . ?
C81 O11 1.273(8) . ?
C81 C80 1.486(10) . ?
C81 Cd3 2.706(7) 3_675 ?
C20 C19 1.376(12) . ?
C20 C15 1.382(11) . ?
C18 C19 1.329(17) . ?
C18 C17 1.395(15) . ?
C18 H18 0.9300 . ?
O5 C41 1.230(11) . ?
O5 Cd2 2.374(6) 2_654 ?
N4 C38 1.305(11) . ?
N4 C39 1.316(13) . ?
N4 Cd2 2.313(7) 3_564 ?
C25 C24 1.375(11) . ?
C25 C26 1.396(13) . ?
C25 H25 0.9300 . ?
C26 C21 1.425(11) . ?
N2 C12 1.289(12) . ?
N2 C11 1.325(11) . ?
N2 Cd1 2.343(7) 2_765 ?
C54 O8 1.215(11) . ?
C54 O7 1.234(10) . ?
C54 C53 1.499(10) . ?
C41 O6 1.224(9) . ?
C41 C42 1.532(10) . ?
C41 Cd2 2.680(7) 2_654 ?
N1 C3 1.286(10) . ?
N1 C2 1.350(11) . ?
N5 C57 1.314(11) . ?
N5 C56 1.325(10) . ?
C15 C16 1.381(13) . ?
O3 Cd1 2.356(7) 3_565 ?
C42 C43 1.352(13) . ?
C42 C47 1.388(10) . ?
C80 C75 1.375(11) . ?
C80 C79 1.407(11) . ?
N3 C30 1.332(11) . ?
N3 C29 1.355(10) . ?
C75 C76 1.371(11) . ?
O11 Cd3 2.298(6) 3_675 ?
O12 Cd3 2.401(5) 3_675 ?
C19 H19 0.9300 . ?
C69 C70 1.370(11) . ?
C69 C74 1.412(11) . ?
N6 C65 1.321(11) . ?
N6 C66 1.332(10) . ?
N6 Cd3 2.311(6) 2_655 ?
C65 C64 1.378(12) . ?
C65 H65 0.9300 . ?
C64 C63 1.381(13) . ?
C64 H64 0.9300 . ?
S3 C47 1.783(8) . ?
S3 S4 2.059(3) . ?
C31 C30 1.395(14) . ?
C31 C32 1.394(10) . ?
C31 H31 0.9300 . ?
C74 C73 1.387(10) . ?
C74 S5 1.798(8) . ?
C43 C44 1.406(14) . ?
C43 H43 0.9300 . ?
C47 C46 1.353(11) . ?
C30 H30 0.9300 . ?
S4 C48 1.781(9) . ?
C70 C71 1.384(11) . ?
C70 H70 0.9300 . ?
C71 C72 1.397(13) . ?
C71 H71 0.9300 . ?
C39 C40 1.391(14) . ?
C39 H39 0.9300 . ?
C10 C9 1.298(18) . ?
C10 C11 1.344(17) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C76 C77 1.352(15) . ?
C76 H76 0.9300 . ?
C21 C22 1.384(10) . ?
C53 C48 1.391(10) . ?
C53 C52 1.395(12) . ?
C57 C58 1.410(13) . ?
C57 H57 0.9300 . ?
C55 C59 1.365(11) . ?
C55 C56 1.378(12) . ?
C55 H55 0.9300 . ?
C48 C49 1.404(11) . ?
C49 C50 1.360(14) . ?
C49 H49 0.9300 . ?
O4 Cd1 2.336(6) 3_565 ?
C32 C28 1.362(11) . ?
C32 C33 1.487(13) . ?
C56 H56 0.9300 . ?
C73 C72 1.344(13) . ?
C73 H73 0.9300 . ?
C28 C29 1.366(13) . ?
C28 H28 0.9300 . ?
C59 C58 1.339(12) . ?
C59 C60 1.531(13) . ?
C33 C34 1.495(11) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C40 C36 1.345(13) . ?
C40 H40 0.9300 . ?
C3 C4 1.375(13) . ?
C3 H3 0.9300 . ?
O6 Cd2 2.293(7) 2_654 ?
C79 C78 1.363(12) . ?
C79 H79 0.9300 . ?
C34 C35 1.551(14) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C52 C51 1.373(13) . ?
C52 H52 0.9300 . ?
C58 H58 0.9300 . ?
C17 C16 1.404(13) . ?
C17 H17 0.9300 . ?
C35 C36 1.491(13) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C62 C63 1.499(11) . ?
C62 C61 1.519(13) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C22 C23 1.332(13) . ?
C22 H22 0.9300 . ?
C36 C37 1.366(16) . ?
C61 C60 1.506(11) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C50 C51 1.373(13) . ?
C50 H50 0.9300 . ?
C5 C1 1.309(14) . ?
C5 C4 1.364(13) . ?
C5 C6 1.496(15) . ?
C16 H16 0.9300 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C78 C77 1.344(14) . ?
C78 H78 0.9300 . ?
C51 H51 0.9300 . ?
C24 C23 1.380(14) . ?
C24 H24 0.9300 . ?
C63 C67 1.368(16) . ?
C29 H29 0.9300 . ?
C9 C13 1.373(17) . ?
C9 C8 1.553(17) . ?
C77 H77 0.9300 . ?
C38 C37 1.393(14) . ?
C38 H38 0.9300 . ?
C67 C66 1.384(13) . ?
C67 H67 0.9300 . ?
C72 H72 0.9300 . ?
C12 C13 1.375(16) . ?
C12 H12 0.9300 . ?
C4 H4 0.9300 . ?
C13 H13 0.9300 . ?
C66 H66 0.9300 . ?
C23 H23 0.9300 . ?
C2 C1 1.357(16) . ?
C2 H2 0.9300 . ?
C46 C45 1.425(17) . ?
C46 H46 0.9300 . ?
C1 H1 0.9300 . ?
C37 H37 0.9300 . ?
C44 C45 1.38(2) . ?
C44 H44 0.9300 . ?
C7 C8 1.426(15) . ?
C7 C6 1.524(17) . ?
C7 H6A 0.9700 . ?
C7 H6B 0.9700 . ?
C6 H7A 0.9700 . ?
C6 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C45 H45 0.9300 . ?
