#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:02:58 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180409 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/78/7207816.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_7207816
loop_
_publ_author_name
'Wang, Huang'
'Huo, Li-Hua'
'Deng, Zhao-Peng'
'Zhao, Hui'
'Gao, Shan'
_publ_section_title
;
 Syntheses, crystal structures and luminescent properties of Zn(ii)/Cd(ii)
 supramolecular complexes incorporating 4-sulfinobenzoate and its in situ
 oxidized ligand
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              3501
_journal_paper_doi               10.1039/c2ce06584c
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C54 H46 Cd2 N8 O13 S2, 3(H2 O)'
_chemical_formula_sum            'C54 H52 Cd2 N8 O16 S2'
_chemical_formula_weight         1357.96
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_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                 107.99(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.490(4)
_cell_length_b                   12.400(3)
_cell_length_c                   25.000(5)
_cell_measurement_reflns_used    19179
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.28
_cell_volume                     5452(2)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_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  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            26385
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.28
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.936
_exptl_absorpt_correction_T_max  0.8960
_exptl_absorpt_correction_T_min  0.8496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prim
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.071
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.009(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         12107
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0410
_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)+(0.0640P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1016
_reflns_number_gt                10391
_reflns_number_total             12107
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06584c.txt
_cod_data_source_block           complex6
_cod_original_cell_volume        5451.5(19)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7207816
loop_
_symmetry_equiv_pos_as_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'
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
Cd1 Cd 0.445909(11) 0.13764(2) 0.265459(9) 0.02936(8) Uani 1 1 d .
Cd2 Cd 0.569239(14) 0.37133(2) 0.738411(11) 0.03601(9) Uani 1 1 d .
S1 S 0.34845(10) -0.37981(12) 0.47217(7) 0.0603(4) Uani 1 1 d .
S2 S 0.14657(8) 0.63896(10) 0.06289(6) 0.0492(3) Uani 1 1 d .
O1W O 0.6848(2) 0.3883(4) 0.72265(17) 0.0712(12) Uani 1 1 d .
H1W1 H 0.7199 0.4016 0.7082 0.107 Uiso 1 1 d R
H1W2 H 0.7001 0.3359 0.7458 0.107 Uiso 1 1 d R
O1 O 0.33332(17) 0.2501(3) 0.24142(13) 0.0460(7) Uani 1 1 d .
O2W O 0.5878(2) 0.1927(3) 0.76614(15) 0.0591(9) Uani 1 1 d .
H2W1 H 0.5839 0.1275 0.7750 0.089 Uiso 1 1 d R
H2W2 H 0.6121 0.2421 0.7553 0.089 Uiso 1 1 d R
O2 O 0.42840(17) 0.3140(3) 0.21675(14) 0.0472(8) Uani 1 1 d .
O3W O 0.53557(19) 0.5466(3) 0.70605(14) 0.0464(7) Uani 1 1 d .
H3W1 H 0.5767 0.5136 0.7085 0.070 Uiso 1 1 d R
H3W2 H 0.5074 0.5047 0.7178 0.070 Uiso 1 1 d R
O3 O 0.0740(3) 0.6009(8) 0.0532(4) 0.179(5) Uani 1 1 d .
O4 O 0.1692(3) 0.6579(5) 0.0141(2) 0.0887(16) Uani 1 1 d .
O4W O 0.5300(3) -0.3399(4) 0.61296(18) 0.0705(11) Uani 1 1 d .
H4W1 H 0.5444 -0.2798 0.6029 0.106 Uiso 1 1 d R
H4W2 H 0.4994 -0.3679 0.5827 0.106 Uiso 1 1 d R
O5 O 0.1595(6) 0.7326(5) 0.0962(3) 0.169(4) Uani 1 1 d .
O5W O 0.2435(3) -0.3093(5) -0.1884(2) 0.0925(16) Uani 1 1 d .
H5W1 H 0.2704 -0.2904 -0.2100 0.139 Uiso 1 1 d R
H5W2 H 0.2546 -0.2800 -0.1563 0.139 Uiso 1 1 d R
O6 O 0.3717(3) 0.0151(3) 0.29448(16) 0.0639(10) Uani 1 1 d .
O6W O 0.1674(3) 0.5413(5) -0.0808(2) 0.1027(18) Uani 1 1 d .
H6W1 H 0.1659 0.5802 -0.0532 0.154 Uiso 1 1 d R
H6W2 H 0.1965 0.4880 -0.0682 0.154 Uiso 1 1 d R
O7 O 0.4840(2) -0.0593(4) 0.30604(18) 0.0685(11) Uani 1 1 d .
O8 O 0.2714(4) -0.3585(4) 0.4713(3) 0.106(2) Uani 1 1 d .
O9 O 0.3504(4) -0.4787(4) 0.4436(3) 0.1000(17) Uani 1 1 d .
O10 O 0.4065(5) -0.3774(6) 0.5244(2) 0.150(4) Uani 1 1 d .
N1 N 0.4083(2) 0.0645(3) 0.17478(15) 0.0411(9) Uani 1 1 d .
N2 N 0.3030(2) -0.2013(4) -0.08815(16) 0.0483(10) Uani 1 1 d .
N3 N 0.4840(2) 0.1995(3) 0.35921(15) 0.0394(8) Uani 1 1 d .
N4 N 0.5243(2) 0.3122(3) 0.64463(16) 0.0397(8) Uani 1 1 d .
N5 N 0.5738(2) 0.1408(3) 0.26907(18) 0.0343(9) Uani 1 1 d .
N6 N 0.9491(2) 0.1343(3) 0.25279(17) 0.0368(10) Uani 1 1 d .
N7 N 0.6176(2) 0.4347(3) 0.83098(16) 0.0396(9) Uani 1 1 d .
N8 N 0.6920(2) 0.6103(4) 1.11275(18) 0.0550(11) Uani 1 1 d .
C1 C 0.3595(2) 0.3151(3) 0.21394(16) 0.0341(8) Uani 1 1 d .
C2 C 0.3062(2) 0.3924(3) 0.17476(16) 0.0318(8) Uani 1 1 d .
C3 C 0.3251(2) 0.4389(4) 0.13132(19) 0.0433(10) Uani 1 1 d .
H3A H 0.3713 0.4215 0.1259 0.052 Uiso 1 1 calc R
C4 C 0.2764(2) 0.5123(4) 0.09487(19) 0.0448(10) Uani 1 1 d .
H4A H 0.2892 0.5422 0.0649 0.054 Uiso 1 1 calc R
C5 C 0.2087(2) 0.5394(3) 0.10452(17) 0.0374(9) Uani 1 1 d .
C6 C 0.1888(2) 0.4918(3) 0.14786(18) 0.0378(9) Uani 1 1 d .
H6A H 0.1427 0.5089 0.1534 0.045 Uiso 1 1 calc R
C7 C 0.2373(2) 0.4189(4) 0.18297(18) 0.0374(9) Uani 1 1 d .
H7A H 0.2238 0.3874 0.2123 0.045 Uiso 1 1 calc R
C8 C 0.4218(3) -0.0560(4) 0.31532(19) 0.0503(12) Uani 1 1 d .
C9 C 0.4041(3) -0.1351(4) 0.3550(2) 0.0451(11) Uani 1 1 d .
C10 C 0.3288(3) -0.1550(4) 0.3530(2) 0.0456(10) Uani 1 1 d .
H10A H 0.2892 -0.1192 0.3268 0.055 Uiso 1 1 calc R
C11 C 0.3130(3) -0.2284(4) 0.3900(2) 0.0445(10) Uani 1 1 d .
H11A H 0.2629 -0.2433 0.3878 0.053 Uiso 1 1 calc R
C12 C 0.3709(3) -0.2781(4) 0.4292(2) 0.0459(10) Uani 1 1 d .
C13 C 0.4468(3) -0.2570(5) 0.4335(2) 0.0643(15) Uani 1 1 d .
H13A H 0.4862 -0.2895 0.4613 0.077 Uiso 1 1 calc R
C14 C 0.4617(3) -0.1869(5) 0.3954(2) 0.0591(14) Uani 1 1 d .
H14A H 0.5119 -0.1743 0.3970 0.071 Uiso 1 1 calc R
C15 C 0.3621(3) -0.0199(4) 0.16400(18) 0.0448(11) Uani 1 1 d .
H15A H 0.3444 -0.0454 0.1926 0.054 Uiso 1 1 calc R
C16 C 0.3389(3) -0.0719(4) 0.11315(19) 0.0441(10) Uani 1 1 d .
H16A H 0.3048 -0.1292 0.1075 0.053 Uiso 1 1 calc R
C17 C 0.3666(3) -0.0384(4) 0.07010(18) 0.0388(10) Uani 1 1 d .
C18 C 0.4150(3) 0.0472(5) 0.0815(2) 0.0556(13) Uani 1 1 d .
H18A H 0.4356 0.0722 0.0543 0.067 Uiso 1 1 calc R
C19 C 0.4339(3) 0.0973(5) 0.1337(2) 0.0607(15) Uani 1 1 d .
H19A H 0.4661 0.1568 0.1400 0.073 Uiso 1 1 calc R
C20 C 0.3002(3) -0.2507(4) -0.0413(2) 0.0514(11) Uani 1 1 d .
H20A H 0.2842 -0.3222 -0.0437 0.062 Uiso 1 1 calc R
C21 C 0.3198(3) -0.2004(4) 0.01012(19) 0.0439(10) Uani 1 1 d .
H21A H 0.3162 -0.2370 0.0417 0.053 Uiso 1 1 calc R
C22 C 0.3450(2) -0.0948(4) 0.01445(19) 0.0381(9) Uani 1 1 d .
C23 C 0.3490(3) -0.0457(4) -0.0333(2) 0.0461(10) Uani 1 1 d .
H23A H 0.3662 0.0250 -0.0320 0.055 Uiso 1 1 calc R
C24 C 0.3272(3) -0.1015(5) -0.0839(2) 0.0517(12) Uani 1 1 d .
H24A H 0.3299 -0.0665 -0.1161 0.062 Uiso 1 1 calc R
C25 C 0.5230(4) 0.1355(4) 0.3995(3) 0.0527(16) Uani 1 1 d .
H25A H 0.5441 0.0732 0.3898 0.063 Uiso 1 1 calc R
C26 C 0.5344(3) 0.1566(5) 0.4566(2) 0.0519(14) Uani 1 1 d .
H26A H 0.5627 0.1089 0.4838 0.062 Uiso 1 1 calc R
C27 C 0.5038(2) 0.2476(4) 0.47249(17) 0.0351(9) Uani 1 1 d .
C28 C 0.4641(3) 0.3158(4) 0.42921(19) 0.0418(10) Uani 1 1 d .
H28A H 0.4435 0.3797 0.4375 0.050 Uiso 1 1 calc R
C29 C 0.4554(3) 0.2893(4) 0.3742(2) 0.0456(11) Uani 1 1 d .
H29A H 0.4282 0.3360 0.3460 0.055 Uiso 1 1 calc R
C30 C 0.5495(3) 0.2213(4) 0.6292(2) 0.0453(12) Uani 1 1 d .
H30A H 0.5729 0.1716 0.6570 0.054 Uiso 1 1 calc R
C31 C 0.5433(3) 0.1961(4) 0.5745(2) 0.0491(12) Uani 1 1 d .
H31A H 0.5615 0.1305 0.5660 0.059 Uiso 1 1 calc R
C32 C 0.5097(2) 0.2693(4) 0.53194(17) 0.0338(9) Uani 1 1 d .
C33 C 0.4810(3) 0.3631(4) 0.5483(2) 0.0426(12) Uani 1 1 d .
H33A H 0.4565 0.4138 0.5214 0.051 Uiso 1 1 calc R
C34 C 0.4885(3) 0.3808(4) 0.6027(2) 0.0418(12) Uani 1 1 d .
H34A H 0.4679 0.4438 0.6121 0.050 Uiso 1 1 calc R
C35 C 0.6268(2) 0.0748(4) 0.30134(19) 0.0437(10) Uani 1 1 d .
H35A H 0.6130 0.0278 0.3255 0.052 Uiso 1 1 calc R
C36 C 0.7012(2) 0.0736(4) 0.3004(2) 0.0473(11) Uani 1 1 d .
H36A H 0.7359 0.0254 0.3230 0.057 Uiso 1 1 calc R
C37 C 0.7239(2) 0.1434(3) 0.26608(18) 0.0349(9) Uani 1 1 d .
C38 C 0.6693(3) 0.2131(4) 0.2334(2) 0.0481(11) Uani 1 1 d .
H38A H 0.6823 0.2628 0.2100 0.058 Uiso 1 1 calc R
C39 C 0.5968(2) 0.2084(4) 0.2355(2) 0.0462(11) Uani 1 1 d .
H39A H 0.5610 0.2547 0.2124 0.055 Uiso 1 1 calc R
C40 C 0.9313(3) 0.0848(4) 0.2937(2) 0.0465(11) Uani 1 1 d .
H40A H 0.9694 0.0465 0.3199 0.056 Uiso 1 1 calc R
C41 C 0.8605(2) 0.0862(4) 0.3003(2) 0.0427(10) Uani 1 1 d .
H41A H 0.8514 0.0501 0.3302 0.051 Uiso 1 1 calc R
C42 C 0.8026(2) 0.1419(3) 0.26191(19) 0.0321(9) Uani 1 1 d .
C43 C 0.8209(3) 0.1945(4) 0.2189(2) 0.0480(11) Uani 1 1 d .
H43A H 0.7839 0.2332 0.1920 0.058 Uiso 1 1 calc R
C44 C 0.8935(3) 0.1894(4) 0.2161(2) 0.0454(10) Uani 1 1 d .
H44A H 0.9047 0.2261 0.1871 0.055 Uiso 1 1 calc R
C45 C 0.6246(3) 0.3657(4) 0.8737(2) 0.0424(11) Uani 1 1 d .
H45A H 0.6195 0.2923 0.8658 0.051 Uiso 1 1 calc R
C46 C 0.6390(3) 0.3985(4) 0.92854(19) 0.0427(10) Uani 1 1 d .
H46A H 0.6433 0.3476 0.9567 0.051 Uiso 1 1 calc R
C47 C 0.6471(2) 0.5069(4) 0.94195(17) 0.0370(10) Uani 1 1 d .
C48 C 0.6407(3) 0.5782(4) 0.89812(19) 0.0436(10) Uani 1 1 d .
H48A H 0.6465 0.6519 0.9050 0.052 Uiso 1 1 calc R
C49 C 0.6256(3) 0.5389(4) 0.84372(19) 0.0454(11) Uani 1 1 d .
H49A H 0.6208 0.5881 0.8147 0.055 Uiso 1 1 calc R
C50 C 0.6574(3) 0.5170(5) 1.0938(2) 0.0560(12) Uani 1 1 d .
H50A H 0.6427 0.4739 1.1191 0.067 Uiso 1 1 calc R
C51 C 0.6421(3) 0.4808(5) 1.0401(2) 0.0508(11) Uani 1 1 d .
H51A H 0.6182 0.4147 1.0295 0.061 Uiso 1 1 calc R
C52 C 0.6630(2) 0.5440(4) 1.00131(19) 0.0401(9) Uani 1 1 d .
C53 C 0.7001(3) 0.6396(4) 1.0211(2) 0.0506(12) Uani 1 1 d .
H53A H 0.7174 0.6832 0.9973 0.061 Uiso 1 1 calc R
C54 C 0.7114(3) 0.6700(5) 1.0756(2) 0.0607(14) Uani 1 1 d .
H54A H 0.7341 0.7365 1.0872 0.073 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'
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'
S S 0.1246 0.1234 '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'
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
O6 Cd1 N1 91.24(14) . .
O6 Cd1 N5 133.69(14) . .
N1 Cd1 N5 92.20(14) . .
O6 Cd1 N3 85.76(14) . .
N1 Cd1 N3 176.17(13) . .
N5 Cd1 N3 88.16(14) . .
O6 Cd1 O1 84.73(14) . .
N1 Cd1 O1 90.42(13) . .
N5 Cd1 O1 141.37(12) . .
N3 Cd1 O1 91.68(12) . .
O6 Cd1 O2 137.37(13) . .
N1 Cd1 O2 84.91(13) . .
N5 Cd1 O2 88.92(11) . .
N3 Cd1 O2 98.91(13) . .
O1 Cd1 O2 52.95(10) . .
O1W Cd2 O2W 94.55(16) . .
O1W Cd2 O3W 91.01(14) . .
O2W Cd2 O3W 173.36(13) . .
O1W Cd2 N7 92.70(14) . .
O2W Cd2 N7 92.81(14) . .
O3W Cd2 N7 90.55(14) . .
O1W Cd2 N4 85.35(15) . .
O2W Cd2 N4 88.54(13) . .
O3W Cd2 N4 88.29(13) . .
N7 Cd2 N4 177.71(14) . .
O1W Cd2 N6 176.28(16) . 4_455
O2W Cd2 N6 89.17(14) . 4_455
O3W Cd2 N6 85.27(13) . 4_455
N7 Cd2 N6 87.12(13) . 4_455
N4 Cd2 N6 94.75(14) . 4_455
O1W Cd2 H2W2 75.8 . .
O2W Cd2 H2W2 18.8 . .
O3W Cd2 H2W2 166.3 . .
N7 Cd2 H2W2 93.5 . .
N4 Cd2 H2W2 87.2 . .
N6 Cd2 H2W2 108.0 4_455 .
O1W Cd2 H3W1 70.7 . .
O2W Cd2 H3W1 164.8 . .
O3W Cd2 H3W1 20.3 . .
N7 Cd2 H3W1 91.4 . .
N4 Cd2 H3W1 86.8 . .
N6 Cd2 H3W1 105.6 4_455 .
H2W2 Cd2 H3W1 146.3 . .
O1W Cd2 H3W2 111.7 . .
O2W Cd2 H3W2 153.5 . .
O3W Cd2 H3W2 20.7 . .
N7 Cd2 H3W2 89.5 . .
N4 Cd2 H3W2 90.1 . .
N6 Cd2 H3W2 64.6 4_455 .
H2W2 Cd2 H3W2 171.8 . .
H3W1 Cd2 H3W2 41.0 . .
O10 S1 O9 110.7(5) . .
O10 S1 O8 118.3(5) . .
O9 S1 O8 109.1(4) . .
O10 S1 C12 106.9(3) . .
O9 S1 C12 105.1(3) . .
O8 S1 C12 105.9(3) . .
O3 S2 O5 111.6(7) . .
O3 S2 O4 115.8(5) . .
O5 S2 O4 109.2(5) . .
O3 S2 C5 106.5(3) . .
O5 S2 C5 105.3(3) . .
O4 S2 C5 107.9(2) . .
Cd2 O1W H1W1 164.1 . .
Cd2 O1W H1W2 86.9 . .
H1W1 O1W H1W2 107.2 . .
C1 O1 Cd1 93.4(2) . .
Cd2 O2W H2W1 167.1 . .
H2W1 O2W H2W2 149.9 . .
C1 O2 Cd1 90.8(2) . .
Cd2 O3W H3W1 52.4 . .
Cd2 O3W H3W2 55.7 . .
H3W1 O3W H3W2 108.1 . .
H4W1 O4W H4W2 105.9 . .
H5W1 O5W H5W2 117.0 . .
C8 O6 Cd1 99.0(3) . .
H6W1 O6W H6W2 108.3 . .
C19 N1 C15 116.6(4) . .
C19 N1 Cd1 124.3(3) . .
C15 N1 Cd1 118.9(3) . .
C24 N2 C20 117.8(4) . .
C25 N3 C29 117.5(4) . .
C25 N3 Cd1 119.5(3) . .
C29 N3 Cd1 121.8(3) . .
C30 N4 C34 116.2(4) . .
C30 N4 Cd2 120.6(3) . .
C34 N4 Cd2 121.0(3) . .
C35 N5 C39 116.4(4) . .
C35 N5 Cd1 123.8(3) . .
C39 N5 Cd1 119.8(3) . .
C40 N6 C44 116.7(4) . .
C40 N6 Cd2 125.2(3) . 4_554
C44 N6 Cd2 118.1(3) . 4_554
C49 N7 C45 116.9(4) . .
C49 N7 Cd2 122.9(3) . .
C45 N7 Cd2 119.0(3) . .
C54 N8 C50 116.1(5) . .
O1 C1 O2 121.4(4) . .
O1 C1 C2 118.9(4) . .
O2 C1 C2 119.6(4) . .
C3 C2 C7 119.2(4) . .
C3 C2 C1 120.7(4) . .
C7 C2 C1 120.1(4) . .
C2 C3 C4 121.3(4) . .
C2 C3 H3A 119.3 . .
C4 C3 H3A 119.3 . .
C5 C4 C3 118.5(4) . .
C5 C4 H4A 120.7 . .
C3 C4 H4A 120.7 . .
C6 C5 C4 120.4(4) . .
C6 C5 S2 118.3(3) . .
C4 C5 S2 121.2(3) . .
C5 C6 C7 120.1(4) . .
C5 C6 H6A 120.0 . .
C7 C6 H6A 120.0 . .
C6 C7 C2 120.4(4) . .
C6 C7 H7A 119.8 . .
C2 C7 H7A 119.8 . .
O7 C8 O6 123.2(5) . .
O7 C8 C9 120.3(5) . .
O6 C8 C9 116.4(5) . .
C14 C9 C10 118.6(4) . .
C14 C9 C8 120.8(5) . .
C10 C9 C8 120.6(5) . .
C11 C10 C9 120.1(4) . .
C11 C10 H10A 119.9 . .
C9 C10 H10A 119.9 . .
C12 C11 C10 119.8(5) . .
C12 C11 H11A 120.1 . .
C10 C11 H11A 120.1 . .
C11 C12 C13 121.3(5) . .
C11 C12 S1 118.5(4) . .
C13 C12 S1 120.0(4) . .
C14 C13 C12 118.4(5) . .
C14 C13 H13A 120.8 . .
C12 C13 H13A 120.8 . .
C13 C14 C9 121.7(5) . .
C13 C14 H14A 119.2 . .
C9 C14 H14A 119.2 . .
N1 C15 C16 123.9(4) . .
N1 C15 H15A 118.1 . .
C16 C15 H15A 118.1 . .
C15 C16 C17 119.5(4) . .
C15 C16 H16A 120.2 . .
C17 C16 H16A 120.2 . .
C18 C17 C16 116.5(4) . .
C18 C17 C22 121.9(4) . .
C16 C17 C22 121.5(4) . .
C17 C18 C19 120.3(5) . .
C17 C18 H18A 119.8 . .
C19 C18 H18A 119.8 . .
N1 C19 C18 123.1(4) . .
N1 C19 H19A 118.4 . .
C18 C19 H19A 118.4 . .
N2 C20 C21 122.8(5) . .
N2 C20 H20A 118.6 . .
C21 C20 H20A 118.6 . .
C20 C21 C22 119.2(5) . .
C20 C21 H21A 120.4 . .
C22 C21 H21A 120.4 . .
C23 C22 C21 117.6(4) . .
C23 C22 C17 122.3(4) . .
C21 C22 C17 120.1(4) . .
C22 C23 C24 119.8(5) . .
C22 C23 H23A 120.1 . .
C24 C23 H23A 120.1 . .
N2 C24 C23 122.7(5) . .
N2 C24 H24A 118.6 . .
C23 C24 H24A 118.6 . .
N3 C25 C26 122.9(5) . .
N3 C25 H25A 118.5 . .
C26 C25 H25A 118.5 . .
C27 C26 C25 120.1(5) . .
C27 C26 H26A 119.9 . .
C25 C26 H26A 119.9 . .
C26 C27 C28 116.1(4) . .
C26 C27 C32 122.0(4) . .
C28 C27 C32 121.9(4) . .
C29 C28 C27 120.2(4) . .
C29 C28 H28A 119.9 . .
C27 C28 H28A 119.9 . .
N3 C29 C28 123.1(5) . .
N3 C29 H29A 118.5 . .
C28 C29 H29A 118.5 . .
N4 C30 C31 123.8(5) . .
N4 C30 H30A 118.1 . .
C31 C30 H30A 118.1 . .
C30 C31 C32 119.6(5) . .
C30 C31 H31A 120.2 . .
C32 C31 H31A 120.2 . .
C33 C32 C31 116.2(4) . .
C33 C32 C27 122.1(4) . .
C31 C32 C27 121.8(4) . .
C34 C33 C32 120.4(5) . .
C34 C33 H33A 119.8 . .
C32 C33 H33A 119.8 . .
C33 C34 N4 123.8(4) . .
C33 C34 H34A 118.1 . .
N4 C34 H34A 118.1 . .
N5 C35 C36 122.9(4) . .
N5 C35 H35A 118.6 . .
C36 C35 H35A 118.6 . .
C37 C36 C35 120.1(4) . .
C37 C36 H36A 120.0 . .
C35 C36 H36A 120.0 . .
C36 C37 C38 117.0(4) . .
C36 C37 C42 121.9(4) . .
C38 C37 C42 121.0(4) . .
C39 C38 C37 119.8(4) . .
C39 C38 H38A 120.1 . .
C37 C38 H38A 120.1 . .
N5 C39 C38 123.8(4) . .
N5 C39 H39A 118.1 . .
C38 C39 H39A 118.1 . .
N6 C40 C41 124.3(4) . .
N6 C40 H40A 117.9 . .
C41 C40 H40A 117.9 . .
C40 C41 C42 119.2(4) . .
C40 C41 H41A 120.4 . .
C42 C41 H41A 120.4 . .
C41 C42 C43 116.9(4) . .
C41 C42 C37 121.4(4) . .
C43 C42 C37 121.7(4) . .
C44 C43 C42 119.8(4) . .
C44 C43 H43A 120.1 . .
C42 C43 H43A 120.1 . .
N6 C44 C43 123.2(4) . .
N6 C44 H44A 118.4 . .
C43 C44 H44A 118.4 . .
N7 C45 C46 123.1(4) . .
N7 C45 H45A 118.5 . .
C46 C45 H45A 118.5 . .
C45 C46 C47 120.2(4) . .
C45 C46 H46A 119.9 . .
C47 C46 H46A 119.9 . .
C46 C47 C48 116.9(4) . .
C46 C47 C52 120.9(4) . .
C48 C47 C52 122.2(4) . .
C47 C48 C49 119.6(4) . .
C47 C48 H48A 120.2 . .
C49 C48 H48A 120.2 . .
N7 C49 C48 123.3(4) . .
N7 C49 H49A 118.3 . .
C48 C49 H49A 118.3 . .
N8 C50 C51 124.5(5) . .
N8 C50 H50A 117.8 . .
C51 C50 H50A 117.8 . .
C50 C51 C52 119.0(5) . .
C50 C51 H51A 120.5 . .
C52 C51 H51A 120.5 . .
C53 C52 C51 116.6(4) . .
C53 C52 C47 122.9(4) . .
C51 C52 C47 120.5(4) . .
C54 C53 C52 119.9(5) . .
C54 C53 H53A 120.0 . .
C52 C53 H53A 120.0 . .
N8 C54 C53 123.8(5) . .
N8 C54 H54A 118.1 . .
C53 C54 H54A 118.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O6 2.310(4) .
Cd1 N1 2.339(4) .
Cd1 N5 2.339(4) .
Cd1 N3 2.358(4) .
Cd1 O1 2.422(3) .
Cd1 O2 2.475(3) .
Cd2 O1W 2.300(4) .
Cd2 O2W 2.314(4) .
Cd2 O3W 2.336(3) .
Cd2 N7 2.344(4) .
Cd2 N4 2.350(4) .
Cd2 N6 2.359(4) 4_455
Cd2 H2W2 1.7797 .
Cd2 H3W1 1.9376 .
Cd2 H3W2 1.9855 .
S1 O10 1.412(6) .
S1 O9 1.424(5) .
S1 O8 1.443(6) .
S1 C12 1.786(5) .
S2 O3 1.371(6) .
S2 O5 1.406(7) .
S2 O4 1.426(5) .
S2 C5 1.785(4) .
O1W H1W1 0.8507 .
O1W H1W2 0.8579 .
O1 C1 1.249(5) .
O2W H2W1 0.8472 .
O2W H2W2 0.8514 .
O2 C1 1.255(5) .
O3W H3W1 0.8500 .
O3W H3W2 0.8499 .
O4W H4W1 0.8547 .
O4W H4W2 0.8658 .
O5W H5W1 0.8705 .
O5W H5W2 0.8479 .
O6 C8 1.268(7) .
O6W H6W1 0.8500 .
O6W H6W2 0.8500 .
O7 C8 1.242(6) .
N1 C19 1.322(6) .
N1 C15 1.325(6) .
N2 C24 1.309(7) .
N2 C20 1.336(7) .
N3 C25 1.311(7) .
N3 C29 1.335(6) .
N4 C30 1.323(6) .
N4 C34 1.353(6) .
N5 C35 1.339(6) .
N5 C39 1.344(6) .
N6 C40 1.319(6) .
N6 C44 1.335(6) .
N6 Cd2 2.359(4) 4_554
N7 C49 1.328(7) .
N7 C45 1.343(6) .
N8 C54 1.322(8) .
N8 C50 1.336(7) .
C1 C2 1.500(5) .
C2 C3 1.367(6) .
C2 C7 1.391(6) .
C3 C4 1.401(6) .
C3 H3A 0.9300 .
C4 C5 1.388(6) .
C4 H4A 0.9300 .
C5 C6 1.380(6) .
C6 C7 1.380(6) .
C6 H6A 0.9300 .
C7 H7A 0.9300 .
C8 C9 1.502(6) .
C9 C14 1.379(8) .
C9 C10 1.400(7) .
C10 C11 1.392(7) .
C10 H10A 0.9300 .
C11 C12 1.357(7) .
C11 H11A 0.9300 .
C12 C13 1.398(7) .
C13 C14 1.379(8) .
C13 H13A 0.9300 .
C14 H14A 0.9300 .
C15 C16 1.371(6) .
C15 H15A 0.9300 .
C16 C17 1.391(6) .
C16 H16A 0.9300 .
C17 C18 1.361(7) .
C17 C22 1.497(6) .
C18 C19 1.387(7) .
C18 H18A 0.9300 .
C19 H19A 0.9300 .
C20 C21 1.374(7) .
C20 H20A 0.9300 .
C21 C22 1.383(7) .
C21 H21A 0.9300 .
C22 C23 1.361(7) .
C23 C24 1.388(7) .
C23 H23A 0.9300 .
C24 H24A 0.9300 .
C25 C26 1.401(8) .
C25 H25A 0.9300 .
C26 C27 1.375(7) .
C26 H26A 0.9300 .
C27 C28 1.391(6) .
C27 C32 1.481(5) .
C28 C29 1.375(7) .
C28 H28A 0.9300 .
C29 H29A 0.9300 .
C30 C31 1.371(7) .
C30 H30A 0.9300 .
C31 C32 1.391(7) .
C31 H31A 0.9300 .
C32 C33 1.391(6) .
C33 C34 1.341(8) .
C33 H33A 0.9300 .
C34 H34A 0.9300 .
C35 C36 1.383(6) .
C35 H35A 0.9300 .
C36 C37 1.371(6) .
C36 H36A 0.9300 .
C37 C38 1.387(6) .
C37 C42 1.492(5) .
C38 C39 1.359(6) .
C38 H38A 0.9300 .
C39 H39A 0.9300 .
C40 C41 1.369(6) .
C40 H40A 0.9300 .
C41 C42 1.381(6) .
C41 H41A 0.9300 .
C42 C43 1.386(6) .
C43 C44 1.367(6) .
C43 H43A 0.9300 .
C44 H44A 0.9300 .
C45 C46 1.375(7) .
C45 H45A 0.9300 .
C46 C47 1.383(7) .
C46 H46A 0.9300 .
C47 C48 1.384(6) .
C47 C52 1.494(6) .
C48 C49 1.389(7) .
C48 H48A 0.9300 .
C49 H49A 0.9300 .
C50 C51 1.360(7) .
C50 H50A 0.9300 .
C51 C52 1.391(7) .
C51 H51A 0.9300 .
C52 C53 1.383(7) .
C53 C54 1.365(7) .
C53 H53A 0.9300 .
C54 H54A 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1W1 N8 0.85 2.29 2.791(6) 118.3 2_564
O1W H1W2 O5W 0.86 2.40 3.261(7) 179.2 3_556
O2W H2W1 O7 0.85 2.37 2.932(6) 124.4 2
O2W H2W2 O1W 0.85 2.54 3.389(6) 179.6 .
O3W H3W1 O1W 0.85 2.47 3.307(5) 168.8 .
O3W H3W2 N6 0.85 2.34 3.180(5) 169.0 4_455
O4W H4W1 O5 0.85 2.26 2.880(9) 129.2 4
O4W H4W2 O10 0.87 1.88 2.685(8) 153.7 .
O5W H5W1 O1 0.87 1.99 2.858(6) 178.7 2_554
O5W H5W2 N2 0.85 1.93 2.754(6) 164.9 .
O6W H6W1 O4 0.85 1.92 2.770(8) 174.4 .
O6W H6W2 O8 0.85 2.15 2.998(9) 174.8 2_554
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
O6 Cd1 O1 C1 -167.7(3) .
N1 Cd1 O1 C1 -76.5(3) .
N5 Cd1 O1 C1 17.6(4) .
N3 Cd1 O1 C1 106.7(3) .
O2 Cd1 O1 C1 6.8(2) .
O6 Cd1 O2 C1 1.3(3) .
N1 Cd1 O2 C1 87.6(2) .
N5 Cd1 O2 C1 179.9(3) .
N3 Cd1 O2 C1 -92.1(2) .
O1 Cd1 O2 C1 -6.8(2) .
N1 Cd1 O6 C8 95.0(3) .
N5 Cd1 O6 C8 0.8(4) .
N3 Cd1 O6 C8 -82.6(3) .
O1 Cd1 O6 C8 -174.7(3) .
O2 Cd1 O6 C8 178.8(3) .
O6 Cd1 N1 C19 -177.4(5) .
O1 Cd1 N1 C19 97.8(5) .
O2 Cd1 N1 C19 45.1(5) .
O6 Cd1 N1 C15 -2.0(4) .
N5 Cd1 N1 C15 131.8(4) .
O1 Cd1 N1 C15 -86.7(4) .
O2 Cd1 N1 C15 -139.5(4) .
O6 Cd1 N3 C25 65.2(5) .
N5 Cd1 N3 C25 -68.9(5) .
O1 Cd1 N3 C25 149.7(5) .
O2 Cd1 N3 C25 -157.5(4) .
O6 Cd1 N3 C29 -101.8(4) .
N5 Cd1 N3 C29 124.1(4) .
O1 Cd1 N3 C29 -17.2(4) .
O2 Cd1 N3 C29 35.5(4) .
O1W Cd2 N4 C30 65.1(4) .
O2W Cd2 N4 C30 -29.6(4) .
O3W Cd2 N4 C30 156.2(4) .
N6 Cd2 N4 C30 -118.7(4) 4_455
O1W Cd2 N4 C34 -97.3(4) .
O2W Cd2 N4 C34 168.0(4) .
O3W Cd2 N4 C34 -6.2(4) .
N6 Cd2 N4 C34 79.0(4) 4_455
O6 Cd1 N5 C35 -15.1(5) .
N1 Cd1 N5 C35 -108.9(4) .
N3 Cd1 N5 C35 67.3(4) .
O1 Cd1 N5 C35 157.7(3) .
O2 Cd1 N5 C35 166.2(4) .
O6 Cd1 N5 C39 161.8(3) .
N1 Cd1 N5 C39 68.0(4) .
N3 Cd1 N5 C39 -115.9(4) .
O1 Cd1 N5 C39 -25.5(5) .
O2 Cd1 N5 C39 -16.9(4) .
O1W Cd2 N7 C49 82.2(4) .
O2W Cd2 N7 C49 176.9(4) .
O3W Cd2 N7 C49 -8.8(3) .
N6 Cd2 N7 C49 -94.1(4) 4_455
O1W Cd2 N7 C45 -110.4(4) .
O2W Cd2 N7 C45 -15.7(4) .
O3W Cd2 N7 C45 158.5(3) .
N6 Cd2 N7 C45 73.3(3) 4_455
Cd1 O1 C1 O2 -12.7(4) .
Cd1 O1 C1 C2 164.4(3) .
Cd1 O2 C1 O1 12.4(4) .
Cd1 O2 C1 C2 -164.7(3) .
O1 C1 C2 C3 -158.4(4) .
O2 C1 C2 C3 18.7(6) .
O1 C1 C2 C7 22.8(6) .
O2 C1 C2 C7 -160.1(4) .
C7 C2 C3 C4 -0.3(7) .
C1 C2 C3 C4 -179.1(4) .
C2 C3 C4 C5 1.6(7) .
C3 C4 C5 C6 -2.3(7) .
C3 C4 C5 S2 175.8(4) .
O3 S2 C5 C6 -42.2(6) .
O5 S2 C5 C6 76.4(6) .
O4 S2 C5 C6 -167.0(4) .
O3 S2 C5 C4 139.7(6) .
O5 S2 C5 C4 -101.8(6) .
O4 S2 C5 C4 14.8(5) .
C4 C5 C6 C7 1.8(6) .
S2 C5 C6 C7 -176.4(3) .
C5 C6 C7 C2 -0.4(6) .
C3 C2 C7 C6 -0.3(6) .
C1 C2 C7 C6 178.5(4) .
Cd1 O6 C8 O7 -15.4(5) .
Cd1 O6 C8 C9 161.6(3) .
O7 C8 C9 C14 22.0(7) .
O6 C8 C9 C14 -155.1(5) .
O7 C8 C9 C10 -160.0(5) .
O6 C8 C9 C10 22.8(6) .
C14 C9 C10 C11 -2.0(7) .
C8 C9 C10 C11 -180.0(4) .
C9 C10 C11 C12 2.0(7) .
C10 C11 C12 C13 0.1(8) .
C10 C11 C12 S1 -175.0(4) .
O10 S1 C12 C11 -149.6(6) .
O9 S1 C12 C11 92.8(5) .
O8 S1 C12 C11 -22.7(5) .
O10 S1 C12 C13 35.2(6) .
O9 S1 C12 C13 -82.4(5) .
O8 S1 C12 C13 162.2(5) .
C11 C12 C13 C14 -2.3(9) .
S1 C12 C13 C14 172.8(5) .
C12 C13 C14 C9 2.3(10) .
C10 C9 C14 C13 -0.2(9) .
C8 C9 C14 C13 177.8(6) .
C19 N1 C15 C16 -1.5(8) .
Cd1 N1 C15 C16 -177.3(4) .
N1 C15 C16 C17 2.4(8) .
C15 C16 C17 C18 -1.2(7) .
C15 C16 C17 C22 178.0(5) .
C16 C17 C18 C19 -0.7(9) .
C22 C17 C18 C19 -179.8(5) .
C15 N1 C19 C18 -0.6(9) .
Cd1 N1 C19 C18 175.0(5) .
C17 C18 C19 N1 1.7(10) .
C24 N2 C20 C21 1.5(8) .
N2 C20 C21 C22 -1.2(8) .
C20 C21 C22 C23 0.0(7) .
C20 C21 C22 C17 179.9(4) .
C18 C17 C22 C23 -23.5(7) .
C16 C17 C22 C23 157.3(5) .
C18 C17 C22 C21 156.5(5) .
C16 C17 C22 C21 -22.6(7) .
C21 C22 C23 C24 0.8(7) .
C17 C22 C23 C24 -179.1(4) .
C20 N2 C24 C23 -0.6(8) .
C22 C23 C24 N2 -0.6(8) .
C29 N3 C25 C26 1.1(9) .
Cd1 N3 C25 C26 -166.5(5) .
N3 C25 C26 C27 0.3(11) .
C25 C26 C27 C28 -1.8(9) .
C25 C26 C27 C32 175.7(5) .
C26 C27 C28 C29 1.9(7) .
C32 C27 C28 C29 -175.5(4) .
C25 N3 C29 C28 -0.9(8) .
Cd1 N3 C29 C28 166.3(4) .
C27 C28 C29 N3 -0.6(8) .
C34 N4 C30 C31 2.0(8) .
Cd2 N4 C30 C31 -161.2(4) .
N4 C30 C31 C32 0.9(9) .
C30 C31 C32 C33 -2.9(8) .
C30 C31 C32 C27 178.0(4) .
C26 C27 C32 C33 177.8(6) .
C28 C27 C32 C33 -5.0(6) .
C26 C27 C32 C31 -3.2(7) .
C28 C27 C32 C31 174.0(5) .
C31 C32 C33 C34 2.0(8) .
C27 C32 C33 C34 -179.0(5) .
C32 C33 C34 N4 1.0(9) .
C30 N4 C34 C33 -3.0(8) .
Cd2 N4 C34 C33 160.1(4) .
C39 N5 C35 C36 -0.9(7) .
Cd1 N5 C35 C36 176.0(4) .
N5 C35 C36 C37 1.2(8) .
C35 C36 C37 C38 0.0(7) .
C35 C36 C37 C42 -177.4(5) .
C36 C37 C38 C39 -1.3(7) .
C42 C37 C38 C39 176.1(5) .
C35 N5 C39 C38 -0.5(7) .
Cd1 N5 C39 C38 -177.6(4) .
C37 C38 C39 N5 1.7(8) .
C44 N6 C40 C41 0.5(7) .
Cd2 N6 C40 C41 -177.7(4) 4_554
N6 C40 C41 C42 0.4(8) .
C40 C41 C42 C43 -0.7(7) .
C40 C41 C42 C37 178.2(5) .
C36 C37 C42 C41 -13.4(7) .
C38 C37 C42 C41 169.3(4) .
C36 C37 C42 C43 165.5(5) .
C38 C37 C42 C43 -11.8(7) .
C41 C42 C43 C44 0.1(7) .
C37 C42 C43 C44 -178.8(5) .
C40 N6 C44 C43 -1.1(7) .
Cd2 N6 C44 C43 177.2(4) 4_554
C42 C43 C44 N6 0.8(8) .
C49 N7 C45 C46 0.3(7) .
Cd2 N7 C45 C46 -167.8(4) .
N7 C45 C46 C47 -0.1(8) .
C45 C46 C47 C48 -0.5(7) .
C45 C46 C47 C52 -179.8(4) .
C46 C47 C48 C49 1.0(6) .
C52 C47 C48 C49 -179.7(4) .
C45 N7 C49 C48 0.2(7) .
Cd2 N7 C49 C48 167.8(3) .
C47 C48 C49 N7 -0.8(7) .
C54 N8 C50 C51 0.6(8) .
N8 C50 C51 C52 -0.5(8) .
C50 C51 C52 C53 1.7(7) .
C50 C51 C52 C47 -179.9(4) .
C46 C47 C52 C53 153.7(5) .
C48 C47 C52 C53 -25.5(7) .
C46 C47 C52 C51 -24.6(6) .
C48 C47 C52 C51 156.2(5) .
C51 C52 C53 C54 -3.0(8) .
C47 C52 C53 C54 178.6(5) .
C50 N8 C54 C53 -2.1(9) .
C52 C53 C54 N8 3.4(9) .
