#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/59/4505920.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_4505920
loop_
_publ_author_name
'Kan, Wei-Qiu'
'Liu, Bo'
'Yang, Jin'
'Liu, Ying-Ying'
'Ma, Jian-Fang'
_publ_section_title
;
 A Series of Highly Connected Metal--Organic Frameworks Based on
 Triangular Ligands and d10Metals: Syntheses, Structures,
 Photoluminescence, and Photocatalysis
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2288
_journal_paper_doi               10.1021/cg2015644
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C62 H46 Cd3 N16 O16, 3.5(H2 O)'
_chemical_formula_sum            'C62 H53 Cd3 N16 O19.5'
_chemical_formula_weight         1671.40
_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                108.107(5)
_cell_angle_beta                 95.042(5)
_cell_angle_gamma                96.301(5)
_cell_formula_units_Z            2
_cell_length_a                   8.548(5)
_cell_length_b                   19.599(5)
_cell_length_c                   20.740(5)
_cell_measurement_reflns_used    5224
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1802
_cell_measurement_theta_min      3.0244
_cell_volume                     3255(2)
_computing_cell_refinement       CrysAlis
_computing_data_collection       CrysAlis
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0898
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20871
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    1.059
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1674
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.313
_refine_diff_density_min         -1.032
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     910
_refine_ls_number_reflns         11876
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0282P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.1002
_reflns_number_gt                8049
_reflns_number_total             11876
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            cg2015644_si_002.cif
_cod_data_source_block           compound-3
_cod_original_sg_symbol_Hall     '-p 1'
_cod_original_sg_symbol_H-M      p-1
_cod_original_formula_sum        'C62 H53 Cd3 N16 O19.50'
_cod_database_code               4505920
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
Cd1 Cd 0.93635(4) -0.19858(2) -0.530823(18) 0.02838(11) Uani 1 1 d .
Cd2 Cd 0.53146(4) -0.30418(2) -0.490124(18) 0.02858(11) Uani 1 1 d .
Cd3 Cd -0.25966(5) 0.23310(3) 0.00446(2) 0.04799(14) Uani 1 1 d .
C1 C 0.7279(6) -0.2160(3) -0.6798(3) 0.0423(14) Uani 1 1 d .
H1 H 0.6744 -0.1812 -0.6528 0.051 Uiso 1 1 calc R
C2 C 0.6933(7) -0.2369(3) -0.7503(3) 0.0473(16) Uani 1 1 d .
H2 H 0.6184 -0.2158 -0.7701 0.057 Uiso 1 1 calc R
C3 C 0.7698(7) -0.2887(3) -0.7906(3) 0.0464(15) Uani 1 1 d .
H3 H 0.7459 -0.3040 -0.8380 0.056 Uiso 1 1 calc R
C4 C 0.8840(7) -0.3181(3) -0.7597(3) 0.0400(14) Uani 1 1 d .
C5 C 0.9105(7) -0.2940(3) -0.6895(3) 0.0382(14) Uani 1 1 d .
H5 H 0.9856 -0.3137 -0.6683 0.046 Uiso 1 1 calc R
C6 C 0.9717(7) -0.3730(3) -0.7998(3) 0.0404(14) Uani 1 1 d .
C7 C 1.2554(7) -0.3078(3) -0.7540(3) 0.0453(15) Uani 1 1 d .
H7A H 1.3244 -0.2941 -0.7840 0.054 Uiso 1 1 calc R
H7B H 1.2058 -0.2661 -0.7314 0.054 Uiso 1 1 calc R
C8 C 1.3546(7) -0.3028(3) -0.6348(3) 0.0402(14) Uani 1 1 d .
H8 H 1.2919 -0.2701 -0.6111 0.048 Uiso 1 1 calc R
C9 C 1.5209(6) -0.3747(3) -0.6607(3) 0.0390(14) Uani 1 1 d .
H9 H 1.5998 -0.4025 -0.6559 0.047 Uiso 1 1 calc R
C10 C 1.0404(7) -0.4662(3) -0.8704(3) 0.0400(14) Uani 1 1 d .
C11 C 1.0385(7) -0.5364(3) -0.9233(3) 0.0405(14) Uani 1 1 d .
C12 C 1.1662(8) -0.5480(4) -0.9597(3) 0.0602(19) Uani 1 1 d .
H12 H 1.2472 -0.5101 -0.9542 0.072 Uiso 1 1 calc R
C13 C 1.1725(9) -0.6157(4) -1.0040(3) 0.070(2) Uani 1 1 d .
H13 H 1.2587 -0.6248 -1.0282 0.084 Uiso 1 1 calc R
C14 C 1.0496(8) -0.6694(4) -1.0118(3) 0.0641(19) Uani 1 1 d .
H14 H 1.0548 -0.7152 -1.0420 0.077 Uiso 1 1 calc R
C15 C 0.9191(7) -0.5945(3) -0.9353(3) 0.0456(15) Uani 1 1 d .
H15 H 0.8317 -0.5870 -0.9116 0.055 Uiso 1 1 calc R
C16 C 0.7503(6) -0.2903(3) -0.3441(3) 0.0426(15) Uani 1 1 d .
H16 H 0.8033 -0.3246 -0.3722 0.051 Uiso 1 1 calc R
C17 C 0.7881(7) -0.2714(3) -0.2745(3) 0.0444(15) Uani 1 1 d .
H17 H 0.8673 -0.2915 -0.2561 0.053 Uiso 1 1 calc R
C18 C 0.7080(7) -0.2226(3) -0.2323(3) 0.0453(15) Uani 1 1 d .
H18 H 0.7314 -0.2097 -0.1851 0.054 Uiso 1 1 calc R
C19 C 0.5915(7) -0.1925(3) -0.2608(3) 0.0374(14) Uani 1 1 d .
C20 C 0.5643(7) -0.2139(3) -0.3314(3) 0.0403(14) Uani 1 1 d .
H20 H 0.4875 -0.1937 -0.3510 0.048 Uiso 1 1 calc R
C21 C 0.4984(7) -0.1415(3) -0.2190(3) 0.0374(14) Uani 1 1 d .
C22 C 0.2179(6) -0.2048(3) -0.2717(3) 0.0411(14) Uani 1 1 d .
H22A H 0.2686 -0.2452 -0.2965 0.049 Uiso 1 1 calc R
H22B H 0.1464 -0.2220 -0.2445 0.049 Uiso 1 1 calc R
C23 C 0.1169(6) -0.2023(3) -0.3880(3) 0.0347(13) Uani 1 1 d .
H23 H 0.1770 -0.2350 -0.4135 0.042 Uiso 1 1 calc R
C24 C -0.0446(6) -0.1295(3) -0.3574(3) 0.0402(14) Uani 1 1 d .
H24 H -0.1222 -0.1004 -0.3599 0.048 Uiso 1 1 calc R
C25 C 0.4286(7) -0.0557(3) -0.1424(3) 0.0400(14) Uani 1 1 d .
C26 C 0.4284(7) 0.0103(3) -0.0840(3) 0.0428(15) Uani 1 1 d .
C27 C 0.2996(8) 0.0206(4) -0.0479(3) 0.0559(17) Uani 1 1 d .
H27 H 0.2120 -0.0154 -0.0593 0.067 Uiso 1 1 calc R
C28 C 0.3005(8) 0.0833(4) 0.0040(3) 0.0601(18) Uani 1 1 d .
H28 H 0.2150 0.0909 0.0289 0.072 Uiso 1 1 calc R
C29 C 0.4311(8) 0.1350(4) 0.0186(3) 0.0571(18) Uani 1 1 d .
H29 H 0.4313 0.1778 0.0542 0.068 Uiso 1 1 calc R
C30 C 0.5555(7) 0.0657(3) -0.0649(3) 0.0495(16) Uani 1 1 d .
H30 H 0.6437 0.0593 -0.0882 0.059 Uiso 1 1 calc R
C31 C 0.8905(6) -0.3515(3) -0.5366(3) 0.0376(7) Uani 1 1 d U
C32 C 0.6871(6) -0.6049(3) -0.5427(3) 0.0300(12) Uani 1 1 d .
C33 C 0.7992(5) -0.5520(3) -0.5624(2) 0.0244(11) Uani 1 1 d .
C34 C 0.7893(6) -0.4785(3) -0.5405(2) 0.0284(12) Uani 1 1 d .
H34 H 0.7124 -0.4609 -0.5132 0.034 Uiso 1 1 calc R
C35 C 0.8947(5) -0.4312(3) -0.5594(2) 0.0238(11) Uani 1 1 d .
C36 C 1.0092(6) -0.4578(3) -0.6004(2) 0.0270(11) Uani 1 1 d .
H36 H 1.0803 -0.4260 -0.6127 0.032 Uiso 1 1 calc R
C37 C 1.0176(6) -0.5315(3) -0.6229(2) 0.0294(12) Uani 1 1 d .
C38 C 0.9137(6) -0.5779(3) -0.6031(2) 0.0293(12) Uani 1 1 d .
H38 H 0.9208 -0.6272 -0.6172 0.035 Uiso 1 1 calc R
C39 C 1.2415(7) -0.5141(3) -0.6796(3) 0.0451(15) Uani 1 1 d .
H39A H 1.3039 -0.4817 -0.6379 0.054 Uiso 1 1 calc R
H39B H 1.1905 -0.4851 -0.7032 0.054 Uiso 1 1 calc R
C40 C 1.3466(7) -0.5590(3) -0.7246(3) 0.0359(13) Uani 1 1 d .
C41 C 1.3069(7) -0.5878(3) -0.7940(3) 0.0498(16) Uani 1 1 d .
H41 H 1.2126 -0.5795 -0.8143 0.060 Uiso 1 1 calc R
C42 C 1.4042(7) -0.6284(3) -0.8337(3) 0.0502(17) Uani 1 1 d .
H42 H 1.3751 -0.6469 -0.8808 0.060 Uiso 1 1 calc R
C43 C 1.5446(7) -0.6427(3) -0.8058(3) 0.0371(13) Uani 1 1 d .
C44 C 1.5847(7) -0.6145(3) -0.7358(3) 0.0436(15) Uani 1 1 d .
H44 H 1.6785 -0.6235 -0.7157 0.052 Uiso 1 1 calc R
C45 C 1.4865(7) -0.5728(3) -0.6950(3) 0.0440(15) Uani 1 1 d .
H45 H 1.5147 -0.5542 -0.6479 0.053 Uiso 1 1 calc R
C46 C 1.6488(8) -0.6886(4) -0.8492(3) 0.0508(17) Uani 1 1 d .
C47 C 0.5892(6) -0.1487(3) -0.4809(3) 0.0373(7) Uani 1 1 d U
C48 C 0.8304(6) 0.1083(3) -0.4435(3) 0.0317(12) Uani 1 1 d .
C49 C 0.5943(6) -0.0688(3) -0.4486(2) 0.0251(11) Uani 1 1 d .
C50 C 0.7073(6) -0.0198(3) -0.4616(2) 0.0269(12) Uani 1 1 d .
H50 H 0.7813 -0.0364 -0.4909 0.032 Uiso 1 1 calc R
C51 C 0.7092(6) 0.0540(3) -0.4307(2) 0.0262(12) Uani 1 1 d .
C52 C 0.5978(6) 0.0787(3) -0.3883(2) 0.0295(12) Uani 1 1 d .
H52 H 0.5984 0.1283 -0.3685 0.035 Uiso 1 1 calc R
C53 C 0.4846(6) 0.0299(3) -0.3751(2) 0.0299(12) Uani 1 1 d .
C54 C 0.4817(6) -0.0438(3) -0.4058(2) 0.0301(12) Uani 1 1 d .
H54 H 0.4047 -0.0766 -0.3979 0.036 Uiso 1 1 calc R
C55 C 0.2569(7) 0.0111(3) -0.3201(3) 0.0484(15) Uani 1 1 d .
H55A H 0.3024 -0.0217 -0.2996 0.058 Uiso 1 1 calc R
H55B H 0.1941 -0.0176 -0.3632 0.058 Uiso 1 1 calc R
C56 C 0.1552(7) 0.0543(3) -0.2739(3) 0.0391(14) Uani 1 1 d .
C57 C 0.0186(7) 0.0724(3) -0.3002(3) 0.0472(16) Uani 1 1 d .
H57 H -0.0088 0.0579 -0.3474 0.057 Uiso 1 1 calc R
C58 C -0.0783(7) 0.1118(4) -0.2580(3) 0.0502(16) Uani 1 1 d .
H58 H -0.1686 0.1247 -0.2769 0.060 Uiso 1 1 calc R
C59 C -0.0428(7) 0.1324(3) -0.1878(3) 0.0398(14) Uani 1 1 d .
C60 C 0.0954(7) 0.1148(4) -0.1618(3) 0.0563(18) Uani 1 1 d .
H60 H 0.1229 0.1289 -0.1146 0.068 Uiso 1 1 calc R
C61 C 0.1930(7) 0.0767(4) -0.2042(3) 0.0543(18) Uani 1 1 d .
H61 H 0.2862 0.0659 -0.1853 0.065 Uiso 1 1 calc R
C62 C -0.1493(7) 0.1739(3) -0.1420(3) 0.0469(16) Uani 1 1 d .
N1 N 0.8352(5) -0.2442(2) -0.6498(2) 0.0377(11) Uani 1 1 d .
N2 N 0.9113(5) -0.4362(3) -0.8476(2) 0.0426(12) Uani 1 1 d .
N3 N 1.1324(5) -0.3674(3) -0.7949(2) 0.0395(11) Uani 1 1 d .
N4 N 1.1769(6) -0.4266(3) -0.8402(2) 0.0444(12) Uani 1 1 d .
N5 N 1.3494(5) -0.3279(2) -0.7029(2) 0.0354(11) Uani 1 1 d .
N6 N 1.4577(5) -0.3741(3) -0.7201(2) 0.0407(12) Uani 1 1 d .
N7 N 1.4620(5) -0.3315(2) -0.6066(2) 0.0370(11) Uani 1 1 d .
N8 N 0.9232(6) -0.6607(3) -0.9790(2) 0.0517(13) Uani 1 1 d .
N9 N 0.6398(5) -0.2614(3) -0.3733(2) 0.0381(11) Uani 1 1 d .
N10 N 0.5597(5) -0.0834(3) -0.1664(2) 0.0426(12) Uani 1 1 d .
N11 N 0.3385(6) -0.1477(3) -0.2266(2) 0.0385(11) Uani 1 1 d .
N12 N 0.2918(5) -0.0928(3) -0.1768(2) 0.0437(12) Uani 1 1 d .
N13 N 0.1274(5) -0.1799(2) -0.3202(2) 0.0326(10) Uani 1 1 d .
N14 N 0.0213(5) -0.1330(3) -0.2995(2) 0.0414(12) Uani 1 1 d .
N15 N 0.0095(5) -0.1719(2) -0.4137(2) 0.0348(11) Uani 1 1 d .
N16 N 0.5571(6) 0.1285(3) -0.0142(2) 0.0512(13) Uani 1 1 d .
O1 O 1.0009(4) -0.31119(19) -0.54947(17) 0.0368(7) Uani 1 1 d U
O2 O 0.7806(4) -0.3264(2) -0.50602(18) 0.0420(7) Uani 1 1 d U
O3 O 0.5832(5) -0.5814(2) -0.50573(19) 0.0450(10) Uani 1 1 d .
O4 O 0.6978(4) -0.6705(2) -0.5646(2) 0.0473(10) Uani 1 1 d .
O5 O 1.1241(4) -0.56270(19) -0.66393(18) 0.0412(9) Uani 1 1 d .
O6 O 1.6175(5) -0.7024(2) -0.91281(19) 0.0612(12) Uani 1 1 d .
O7 O 1.7613(7) -0.7088(3) -0.8222(2) 0.101(2) Uani 1 1 d .
O8 O 0.6895(4) -0.17285(19) -0.51887(18) 0.0407(7) Uani 1 1 d U
O9 O 0.4796(4) -0.18948(19) -0.46813(17) 0.0372(7) Uani 1 1 d U
O10 O 0.9357(4) 0.0859(2) -0.4794(2) 0.0471(10) Uani 1 1 d .
O11 O 0.8261(4) 0.1744(2) -0.4159(2) 0.0490(10) Uani 1 1 d .
O12 O 0.3806(4) 0.05970(19) -0.33160(18) 0.0419(9) Uani 1 1 d .
O13 O -0.1360(5) 0.1722(2) -0.08116(18) 0.0497(11) Uani 1 1 d .
O14 O -0.2451(6) 0.2064(3) -0.1650(2) 0.0901(19) Uani 1 1 d .
O1W O -0.0803(6) 0.2076(3) 0.0852(2) 0.0805(15) Uani 1 1 d .
H1A H 0.0112 0.2310 0.0905 0.121 Uiso 1 1 d R
H1B H -0.1209 0.2268 0.1230 0.121 Uiso 1 1 d R
O2W O -0.4321(5) 0.2634(3) -0.0725(2) 0.0762(15) Uani 1 1 d .
H2A H -0.4021 0.2474 -0.1123 0.114 Uiso 1 1 d R
H2B H -0.5284 0.2502 -0.0755 0.114 Uiso 1 1 d R
O3W O 0.9370(7) -0.0762(4) -0.1390(3) 0.128(2) Uani 1 1 d .
H3A H 0.9731 -0.1074 -0.1231 0.192 Uiso 1 1 d R
H3B H 0.9382 -0.0377 -0.1053 0.192 Uiso 1 1 d R
O4W O 0.5653(6) -0.4740(4) -0.8812(3) 0.120(2) Uani 1 1 d .
H4A H 0.6655 -0.4622 -0.8725 0.180 Uiso 1 1 d R
H4B H 0.5321 -0.4543 -0.9099 0.180 Uiso 1 1 d R
O5W O 1.5591(7) -0.5887(4) -1.0210(4) 0.146(3) Uani 1 1 d .
H5A H 1.5587 -0.6344 -1.0394 0.219 Uiso 1 1 d R
H5B H 1.5207 -0.5730 -1.0520 0.219 Uiso 1 1 d R
O6W O -0.0656(11) 0.0657(6) -0.0236(5) 0.092(3) Uani 0.50 1 d P
H6A H -0.0871 0.0967 -0.0423 0.137 Uiso 0.50 1 d PR
H6B H -0.0650 0.0254 -0.0567 0.137 Uiso 0.50 1 d PR
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'
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
O8 Cd1 O1 123.18(13) . .
O8 Cd1 O10 99.86(14) . 2_754
O1 Cd1 O10 136.95(13) . 2_754
O8 Cd1 N15 93.86(14) . 1_655
O1 Cd1 N15 89.96(14) . 1_655
O10 Cd1 N15 87.95(14) 2_754 1_655
O8 Cd1 N1 83.35(14) . .
O1 Cd1 N1 83.77(14) . .
O10 Cd1 N1 101.78(14) 2_754 .
N15 Cd1 N1 170.19(15) 1_655 .
O8 Cd1 O11 143.47(13) . 2_754
O1 Cd1 O11 86.00(12) . 2_754
O10 Cd1 O11 54.53(13) 2_754 2_754
N15 Cd1 O11 108.92(14) 1_655 2_754
N1 Cd1 O11 78.24(14) . 2_754
O8 Cd1 C48 123.31(15) . 2_754
O1 Cd1 C48 111.83(15) . 2_754
O10 Cd1 C48 27.17(14) 2_754 2_754
N15 Cd1 C48 99.08(15) 1_655 2_754
N1 Cd1 C48 90.27(15) . 2_754
O11 Cd1 C48 27.36(14) 2_754 2_754
O2 Cd2 O9 118.57(13) . .
O2 Cd2 N7 90.93(15) . 1_455
O9 Cd2 N7 92.52(14) . 1_455
O2 Cd2 O3 99.47(14) . 2_644
O9 Cd2 O3 141.68(13) . 2_644
N7 Cd2 O3 91.32(14) 1_455 2_644
O2 Cd2 N9 83.06(14) . .
O9 Cd2 N9 83.11(14) . .
N7 Cd2 N9 169.71(15) 1_455 .
O3 Cd2 N9 97.89(14) 2_644 .
O2 Cd2 O4 144.91(12) . 2_644
O9 Cd2 O4 88.61(12) . 2_644
N7 Cd2 O4 110.87(15) 1_455 2_644
O3 Cd2 O4 54.67(13) 2_644 2_644
N9 Cd2 O4 78.44(14) . 2_644
O2 Cd2 C32 123.47(15) . 2_644
O9 Cd2 C32 115.29(15) . 2_644
N7 Cd2 C32 102.81(15) 1_455 2_644
O3 Cd2 C32 27.49(14) 2_644 2_644
N9 Cd2 C32 87.48(15) . 2_644
O4 Cd2 C32 27.19(14) 2_644 2_644
O6 Cd3 O13 177.31(15) 1_366 .
O6 Cd3 O2W 87.58(16) 1_366 .
O13 Cd3 O2W 90.44(15) . .
O6 Cd3 N16 92.03(17) 1_366 1_455
O13 Cd3 N16 89.69(16) . 1_455
O2W Cd3 N16 87.24(17) . 1_455
O6 Cd3 N8 88.32(17) 1_366 1_466
O13 Cd3 N8 89.92(16) . 1_466
O2W Cd3 N8 91.51(17) . 1_466
N16 Cd3 N8 178.69(15) 1_455 1_466
O6 Cd3 O1W 91.16(16) 1_366 .
O13 Cd3 O1W 90.75(15) . .
O2W Cd3 O1W 177.57(18) . .
N16 Cd3 O1W 94.88(17) 1_455 .
N8 Cd3 O1W 86.38(17) 1_466 .
N1 C1 C2 121.9(6) . .
N1 C1 H1 119.0 . .
C2 C1 H1 119.0 . .
C3 C2 C1 119.6(5) . .
C3 C2 H2 120.2 . .
C1 C2 H2 120.2 . .
C2 C3 C4 119.0(5) . .
C2 C3 H3 120.5 . .
C4 C3 H3 120.5 . .
C5 C4 C3 117.3(6) . .
C5 C4 C6 120.9(5) . .
C3 C4 C6 121.9(5) . .
N1 C5 C4 124.1(5) . .
N1 C5 H5 117.9 . .
C4 C5 H5 117.9 . .
N2 C6 N3 107.9(5) . .
N2 C6 C4 127.3(5) . .
N3 C6 C4 124.8(5) . .
N5 C7 N3 111.8(4) . .
N5 C7 H7A 109.3 . .
N3 C7 H7A 109.3 . .
N5 C7 H7B 109.3 . .
N3 C7 H7B 109.3 . .
H7A C7 H7B 107.9 . .
N7 C8 N5 109.4(5) . .
N7 C8 H8 125.3 . .
N5 C8 H8 125.3 . .
N6 C9 N7 114.5(5) . .
N6 C9 H9 122.8 . .
N7 C9 H9 122.8 . .
N4 C10 N2 114.2(5) . .
N4 C10 C11 119.5(5) . .
N2 C10 C11 126.3(5) . .
C12 C11 C15 117.5(6) . .
C12 C11 C10 119.4(6) . .
C15 C11 C10 122.9(5) . .
C13 C12 C11 119.5(6) . .
C13 C12 H12 120.3 . .
C11 C12 H12 120.3 . .
C14 C13 C12 118.5(6) . .
C14 C13 H13 120.8 . .
C12 C13 H13 120.8 . .
N8 C14 C13 124.3(6) . .
N8 C14 H14 117.9 . .
C13 C14 H14 117.9 . .
N8 C15 C11 123.5(6) . .
N8 C15 H15 118.3 . .
C11 C15 H15 118.3 . .
N9 C16 C17 122.7(6) . .
N9 C16 H16 118.7 . .
C17 C16 H16 118.7 . .
C18 C17 C16 119.4(5) . .
C18 C17 H17 120.3 . .
C16 C17 H17 120.3 . .
C17 C18 C19 119.3(5) . .
C17 C18 H18 120.3 . .
C19 C18 H18 120.3 . .
C20 C19 C18 117.0(6) . .
C20 C19 C21 120.7(5) . .
C18 C19 C21 122.4(5) . .
N9 C20 C19 124.8(5) . .
N9 C20 H20 117.6 . .
C19 C20 H20 117.6 . .
N10 C21 N11 110.0(5) . .
N10 C21 C19 124.6(5) . .
N11 C21 C19 125.4(5) . .
N13 C22 N11 112.0(4) . .
N13 C22 H22A 109.2 . .
N11 C22 H22A 109.2 . .
N13 C22 H22B 109.2 . .
N11 C22 H22B 109.2 . .
H22A C22 H22B 107.9 . .
N15 C23 N13 110.3(5) . .
N15 C23 H23 124.9 . .
N13 C23 H23 124.9 . .
N14 C24 N15 114.6(5) . .
N14 C24 H24 122.7 . .
N15 C24 H24 122.7 . .
N12 C25 N10 114.8(5) . .
N12 C25 C26 119.2(6) . .
N10 C25 C26 126.0(5) . .
C27 C26 C30 117.5(6) . .
C27 C26 C25 121.6(6) . .
C30 C26 C25 120.8(5) . .
C28 C27 C26 120.2(6) . .
C28 C27 H27 119.9 . .
C26 C27 H27 119.9 . .
C27 C28 C29 117.9(6) . .
C27 C28 H28 121.1 . .
C29 C28 H28 121.1 . .
N16 C29 C28 124.8(6) . .
N16 C29 H29 117.6 . .
C28 C29 H29 117.6 . .
N16 C30 C26 122.9(6) . .
N16 C30 H30 118.6 . .
C26 C30 H30 118.6 . .
O2 C31 O1 121.8(5) . .
O2 C31 C35 120.1(5) . .
O1 C31 C35 118.1(5) . .
O4 C32 O3 121.9(5) . .
O4 C32 C33 119.1(5) . .
O3 C32 C33 119.0(5) . .
O4 C32 Cd2 63.5(3) . 2_644
O3 C32 Cd2 58.4(3) . 2_644
C33 C32 Cd2 176.0(3) . 2_644
C34 C33 C38 119.9(4) . .
C34 C33 C32 121.2(5) . .
C38 C33 C32 119.0(5) . .
C33 C34 C35 119.7(5) . .
C33 C34 H34 120.1 . .
C35 C34 H34 120.1 . .
C34 C35 C36 120.0(5) . .
C34 C35 C31 121.9(5) . .
C36 C35 C31 118.1(4) . .
C37 C36 C35 120.1(4) . .
C37 C36 H36 119.9 . .
C35 C36 H36 119.9 . .
O5 C37 C38 116.3(5) . .
O5 C37 C36 124.4(4) . .
C38 C37 C36 119.4(5) . .
C37 C38 C33 120.9(5) . .
C37 C38 H38 119.5 . .
C33 C38 H38 119.5 . .
O5 C39 C40 108.0(4) . .
O5 C39 H39A 110.1 . .
C40 C39 H39A 110.1 . .
O5 C39 H39B 110.1 . .
C40 C39 H39B 110.1 . .
H39A C39 H39B 108.4 . .
C41 C40 C45 118.9(5) . .
C41 C40 C39 121.8(5) . .
C45 C40 C39 119.4(5) . .
C42 C41 C40 120.8(5) . .
C42 C41 H41 119.6 . .
C40 C41 H41 119.6 . .
C41 C42 C43 121.7(5) . .
C41 C42 H42 119.2 . .
C43 C42 H42 119.2 . .
C44 C43 C42 117.9(5) . .
C44 C43 C46 120.5(5) . .
C42 C43 C46 121.5(5) . .
C43 C44 C45 120.7(5) . .
C43 C44 H44 119.6 . .
C45 C44 H44 119.6 . .
C40 C45 C44 120.1(5) . .
C40 C45 H45 120.0 . .
C44 C45 H45 120.0 . .
O7 C46 O6 123.8(6) . .
O7 C46 C43 119.9(5) . .
O6 C46 C43 116.2(6) . .
O8 C47 O9 122.6(5) . .
O8 C47 C49 120.4(5) . .
O9 C47 C49 117.0(5) . .
O10 C48 O11 122.1(5) . .
O10 C48 C51 118.9(5) . .
O11 C48 C51 119.0(5) . .
O10 C48 Cd1 57.1(3) . 2_754
O11 C48 Cd1 65.0(3) . 2_754
C51 C48 Cd1 175.7(4) . 2_754
C50 C49 C54 120.1(5) . .
C50 C49 C47 121.0(5) . .
C54 C49 C47 118.9(4) . .
C51 C50 C49 119.7(5) . .
C51 C50 H50 120.2 . .
C49 C50 H50 120.2 . .
C52 C51 C50 120.2(5) . .
C52 C51 C48 118.9(5) . .
C50 C51 C48 120.9(5) . .
C51 C52 C53 120.4(5) . .
C51 C52 H52 119.8 . .
C53 C52 H52 119.8 . .
O12 C53 C54 124.2(4) . .
O12 C53 C52 116.0(5) . .
C54 C53 C52 119.8(5) . .
C53 C54 C49 119.8(5) . .
C53 C54 H54 120.1 . .
C49 C54 H54 120.1 . .
O12 C55 C56 108.6(5) . .
O12 C55 H55A 110.0 . .
C56 C55 H55A 110.0 . .
O12 C55 H55B 110.0 . .
C56 C55 H55B 110.0 . .
H55A C55 H55B 108.3 . .
C61 C56 C57 118.2(5) . .
C61 C56 C55 121.5(5) . .
C57 C56 C55 120.4(5) . .
C56 C57 C58 121.1(5) . .
C56 C57 H57 119.4 . .
C58 C57 H57 119.4 . .
C57 C58 C59 120.7(5) . .
C57 C58 H58 119.7 . .
C59 C58 H58 119.7 . .
C60 C59 C58 117.9(5) . .
C60 C59 C62 121.5(5) . .
C58 C59 C62 120.7(5) . .
C61 C60 C59 121.2(5) . .
C61 C60 H60 119.4 . .
C59 C60 H60 119.4 . .
C56 C61 C60 121.0(5) . .
C56 C61 H61 119.5 . .
C60 C61 H61 119.5 . .
O14 C62 O13 124.3(6) . .
O14 C62 C59 119.5(5) . .
O13 C62 C59 116.2(5) . .
C1 N1 C5 118.1(5) . .
C1 N1 Cd1 124.6(4) . .
C5 N1 Cd1 116.4(3) . .
C6 N2 C10 104.5(5) . .
C6 N3 N4 110.5(5) . .
C6 N3 C7 130.6(5) . .
N4 N3 C7 118.8(5) . .
C10 N4 N3 102.9(5) . .
C8 N5 N6 109.9(4) . .
C8 N5 C7 128.3(5) . .
N6 N5 C7 121.6(4) . .
C9 N6 N5 102.5(4) . .
C8 N7 C9 103.7(4) . .
C8 N7 Cd2 124.9(4) . 1_655
C9 N7 Cd2 131.3(4) . 1_655
C14 N8 C15 116.7(6) . .
C14 N8 Cd3 116.4(4) . 1_644
C15 N8 Cd3 126.6(4) . 1_644
C20 N9 C16 116.9(4) . .
C20 N9 Cd2 116.3(3) . .
C16 N9 Cd2 125.6(4) . .
C21 N10 C25 103.0(5) . .
C21 N11 N12 109.7(4) . .
C21 N11 C22 131.2(5) . .
N12 N11 C22 118.7(5) . .
C25 N12 N11 102.6(5) . .
C23 N13 N14 109.6(4) . .
C23 N13 C22 128.9(5) . .
N14 N13 C22 121.0(4) . .
C24 N14 N13 102.4(4) . .
C23 N15 C24 103.2(4) . .
C23 N15 Cd1 123.5(4) . 1_455
C24 N15 Cd1 133.2(4) . 1_455
C29 N16 C30 116.7(6) . .
C29 N16 Cd3 117.9(4) . 1_655
C30 N16 Cd3 124.2(4) . 1_655
C31 O1 Cd1 110.1(3) . .
C31 O2 Cd2 158.2(4) . .
C32 O3 Cd2 94.1(3) . 2_644
C32 O4 Cd2 89.3(3) . 2_644
C37 O5 C39 116.4(4) . .
C46 O6 Cd3 128.5(4) . 1_744
C47 O8 Cd1 149.4(3) . .
C47 O9 Cd2 112.5(3) . .
C48 O10 Cd1 95.7(3) . 2_754
C48 O11 Cd1 87.7(3) . 2_754
C53 O12 C55 117.3(4) . .
C62 O13 Cd3 127.2(4) . .
Cd3 O1W H1A 112.4 . .
Cd3 O1W H1B 100.4 . .
H1A O1W H1B 106.0 . .
Cd3 O2W H2A 107.8 . .
Cd3 O2W H2B 118.8 . .
H2A O2W H2B 109.0 . .
H3A O3W H3B 107.2 . .
H4A O4W H4B 107.8 . .
H5A O5W H5B 107.2 . .
H6A O6W H6B 106.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O8 2.240(4) .
Cd1 O1 2.258(3) .
Cd1 O10 2.293(4) 2_754
Cd1 N15 2.331(4) 1_655
Cd1 N1 2.392(4) .
Cd1 O11 2.465(4) 2_754
Cd1 C48 2.718(5) 2_754
Cd2 O2 2.252(4) .
Cd2 O9 2.253(4) .
Cd2 N7 2.313(4) 1_455
Cd2 O3 2.319(4) 2_644
Cd2 N9 2.367(4) .
Cd2 O4 2.430(4) 2_644
Cd2 C32 2.715(5) 2_644
Cd3 O6 2.215(4) 1_366
Cd3 O13 2.233(4) .
Cd3 O2W 2.333(4) .
Cd3 N16 2.346(5) 1_455
Cd3 N8 2.376(5) 1_466
Cd3 O1W 2.376(4) .
C1 N1 1.326(6) .
C1 C2 1.384(7) .
C1 H1 0.9300 .
C2 C3 1.368(8) .
C2 H2 0.9300 .
C3 C4 1.393(7) .
C3 H3 0.9300 .
C4 C5 1.373(7) .
C4 C6 1.464(8) .
C5 N1 1.333(7) .
C5 H5 0.9300 .
C6 N2 1.337(7) .
C6 N3 1.358(7) .
C7 N5 1.451(6) .
C7 N3 1.465(7) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 N7 1.314(6) .
C8 N5 1.338(6) .
C8 H8 0.9300 .
C9 N6 1.306(6) .
C9 N7 1.353(7) .
C9 H9 0.9300 .
C10 N4 1.314(7) .
C10 N2 1.360(7) .
C10 C11 1.467(8) .
C11 C12 1.381(8) .
C11 C15 1.387(8) .
C12 C13 1.369(9) .
C12 H12 0.9300 .
C13 C14 1.365(9) .
C13 H13 0.9300 .
C14 N8 1.325(8) .
C14 H14 0.9300 .
C15 N8 1.338(7) .
C15 H15 0.9300 .
C16 N9 1.346(6) .
C16 C17 1.374(7) .
C16 H16 0.9300 .
C17 C18 1.370(8) .
C17 H17 0.9300 .
C18 C19 1.389(8) .
C18 H18 0.9300 .
C19 C20 1.382(7) .
C19 C21 1.463(8) .
C20 N9 1.328(7) .
C20 H20 0.9300 .
C21 N10 1.327(7) .
C21 N11 1.350(7) .
C22 N13 1.449(6) .
C22 N11 1.455(6) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 N15 1.309(6) .
C23 N13 1.328(6) .
C23 H23 0.9300 .
C24 N14 1.305(6) .
C24 N15 1.358(7) .
C24 H24 0.9300 .
C25 N12 1.322(7) .
C25 N10 1.364(7) .
C25 C26 1.473(8) .
C26 C27 1.383(8) .
C26 C30 1.384(8) .
C27 C28 1.358(9) .
C27 H27 0.9300 .
C28 C29 1.365(8) .
C28 H28 0.9300 .
C29 N16 1.320(7) .
C29 H29 0.9300 .
C30 N16 1.346(7) .
C30 H30 0.9300 .
C31 O2 1.241(6) .
C31 O1 1.264(6) .
C31 C35 1.490(7) .
C32 O4 1.241(6) .
C32 O3 1.257(6) .
C32 C33 1.510(6) .
C32 Cd2 2.715(5) 2_644
C33 C34 1.383(7) .
C33 C38 1.384(6) .
C34 C35 1.389(6) .
C34 H34 0.9300 .
C35 C36 1.391(6) .
C36 C37 1.386(7) .
C36 H36 0.9300 .
C37 O5 1.364(6) .
C37 C38 1.380(6) .
C38 H38 0.9300 .
C39 O5 1.435(6) .
C39 C40 1.504(7) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 C41 1.369(7) .
C40 C45 1.386(7) .
C41 C42 1.365(8) .
C41 H41 0.9300 .
C42 C43 1.382(8) .
C42 H42 0.9300 .
C43 C44 1.378(7) .
C43 C46 1.492(8) .
C44 C45 1.391(8) .
C44 H44 0.9300 .
C45 H45 0.9300 .
C46 O7 1.233(7) .
C46 O6 1.259(6) .
C47 O8 1.246(6) .
C47 O9 1.264(6) .
C47 C49 1.494(7) .
C48 O10 1.247(6) .
C48 O11 1.250(6) .
C48 C51 1.504(7) .
C48 Cd1 2.718(5) 2_754
C49 C50 1.390(6) .
C49 C54 1.392(7) .
C50 C51 1.385(7) .
C50 H50 0.9300 .
C51 C52 1.377(7) .
C52 C53 1.391(6) .
C52 H52 0.9300 .
C53 O12 1.369(6) .
C53 C54 1.381(7) .
C54 H54 0.9300 .
C55 O12 1.430(6) .
C55 C56 1.482(8) .
C55 H55A 0.9700 .
C55 H55B 0.9700 .
C56 C61 1.371(7) .
C56 C57 1.374(7) .
C57 C58 1.378(8) .
C57 H57 0.9300 .
C58 C59 1.379(7) .
C58 H58 0.9300 .
C59 C60 1.378(8) .
C59 C62 1.493(8) .
C60 C61 1.373(8) .
C60 H60 0.9300 .
C61 H61 0.9300 .
C62 O14 1.240(7) .
C62 O13 1.269(6) .
N3 N4 1.364(6) .
N5 N6 1.357(6) .
N7 Cd2 2.313(4) 1_655
N8 Cd3 2.376(5) 1_644
N11 N12 1.364(6) .
N13 N14 1.364(6) .
N15 Cd1 2.331(4) 1_455
N16 Cd3 2.346(5) 1_655
O3 Cd2 2.319(4) 2_644
O4 Cd2 2.430(4) 2_644
O6 Cd3 2.215(4) 1_744
O10 Cd1 2.293(4) 2_754
O11 Cd1 2.465(4) 2_754
O1W H1A 0.8425 .
O1W H1B 0.8763 .
O2W H2A 0.8597 .
O2W H2B 0.8264 .
O3W H3A 0.8522 .
O3W H3B 0.8529 .
O4W H4A 0.8498 .
O4W H4B 0.8495 .
O5W H5A 0.8559 .
O5W H5B 0.8497 .
O6W H6A 0.8446 .
O6W H6B 0.8715 .
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
N1 C1 C2 C3 0.8(9) . .
C1 C2 C3 C4 -1.5(9) . .
C2 C3 C4 C5 1.4(8) . .
C2 C3 C4 C6 -179.3(5) . .
C3 C4 C5 N1 -0.7(8) . .
C6 C4 C5 N1 180.0(5) . .
C5 C4 C6 N2 125.3(6) . .
C3 C4 C6 N2 -54.0(8) . .
C5 C4 C6 N3 -55.7(8) . .
C3 C4 C6 N3 125.0(6) . .
N4 C10 C11 C12 -25.4(8) . .
N2 C10 C11 C12 155.1(5) . .
N4 C10 C11 C15 149.3(5) . .
N2 C10 C11 C15 -30.2(8) . .
C15 C11 C12 C13 -1.9(9) . .
C10 C11 C12 C13 173.1(6) . .
C11 C12 C13 C14 1.4(10) . .
C12 C13 C14 N8 -0.2(11) . .
C12 C11 C15 N8 1.1(8) . .
C10 C11 C15 N8 -173.7(5) . .
N9 C16 C17 C18 1.9(8) . .
C16 C17 C18 C19 -0.8(8) . .
C17 C18 C19 C20 -0.5(8) . .
C17 C18 C19 C21 178.4(5) . .
C18 C19 C20 N9 0.8(8) . .
C21 C19 C20 N9 -178.0(5) . .
C20 C19 C21 N10 -131.7(6) . .
C18 C19 C21 N10 49.5(8) . .
C20 C19 C21 N11 50.7(8) . .
C18 C19 C21 N11 -128.1(6) . .
N12 C25 C26 C27 24.6(8) . .
N10 C25 C26 C27 -156.2(5) . .
N12 C25 C26 C30 -152.8(5) . .
N10 C25 C26 C30 26.4(8) . .
C30 C26 C27 C28 0.0(9) . .
C25 C26 C27 C28 -177.4(6) . .
C26 C27 C28 C29 0.4(10) . .
C27 C28 C29 N16 0.0(10) . .
C27 C26 C30 N16 -1.0(9) . .
C25 C26 C30 N16 176.5(5) . .
O4 C32 C33 C34 178.5(4) . .
O3 C32 C33 C34 0.0(7) . .
O4 C32 C33 C38 -1.6(7) . .
O3 C32 C33 C38 179.9(4) . .
C38 C33 C34 C35 -0.1(6) . .
C32 C33 C34 C35 179.8(4) . .
C33 C34 C35 C36 0.2(6) . .
C33 C34 C35 C31 -179.3(4) . .
O2 C31 C35 C34 -7.9(7) . .
O1 C31 C35 C34 172.3(4) . .
O2 C31 C35 C36 172.5(4) . .
O1 C31 C35 C36 -7.2(7) . .
C34 C35 C36 C37 0.5(7) . .
C31 C35 C36 C37 -179.9(4) . .
C35 C36 C37 O5 179.1(4) . .
C35 C36 C37 C38 -1.4(7) . .
O5 C37 C38 C33 -178.9(4) . .
C36 C37 C38 C33 1.5(7) . .
C34 C33 C38 C37 -0.8(7) . .
C32 C33 C38 C37 179.3(4) . .
O5 C39 C40 C41 84.8(6) . .
O5 C39 C40 C45 -94.1(6) . .
C45 C40 C41 C42 -1.0(9) . .
C39 C40 C41 C42 -179.9(5) . .
C40 C41 C42 C43 0.7(9) . .
C41 C42 C43 C44 -0.1(9) . .
C41 C42 C43 C46 178.6(6) . .
C42 C43 C44 C45 -0.2(8) . .
C46 C43 C44 C45 -178.8(5) . .
C41 C40 C45 C44 0.7(8) . .
C39 C40 C45 C44 179.7(5) . .
C43 C44 C45 C40 -0.1(9) . .
C44 C43 C46 O7 8.7(9) . .
C42 C43 C46 O7 -169.9(6) . .
C44 C43 C46 O6 -169.0(5) . .
C42 C43 C46 O6 12.4(8) . .
O8 C47 C49 C50 1.9(7) . .
O9 C47 C49 C50 -177.8(4) . .
O8 C47 C49 C54 -179.2(4) . .
O9 C47 C49 C54 1.1(7) . .
C54 C49 C50 C51 1.3(6) . .
C47 C49 C50 C51 -179.9(4) . .
C49 C50 C51 C52 -1.2(6) . .
C49 C50 C51 C48 179.8(4) . .
O10 C48 C51 C52 176.7(4) . .
O11 C48 C51 C52 -0.6(6) . .
O10 C48 C51 C50 -4.2(7) . .
O11 C48 C51 C50 178.4(4) . .
C50 C51 C52 C53 1.3(7) . .
C48 C51 C52 C53 -179.7(4) . .
C51 C52 C53 O12 179.1(4) . .
C51 C52 C53 C54 -1.4(7) . .
O12 C53 C54 C49 -179.1(4) . .
C52 C53 C54 C49 1.5(7) . .
C50 C49 C54 C53 -1.4(7) . .
C47 C49 C54 C53 179.7(4) . .
O12 C55 C56 C61 -85.1(6) . .
O12 C55 C56 C57 95.4(6) . .
C61 C56 C57 C58 -0.2(9) . .
C55 C56 C57 C58 179.2(5) . .
C56 C57 C58 C59 -1.8(9) . .
C57 C58 C59 C60 2.5(9) . .
C57 C58 C59 C62 -178.9(6) . .
C58 C59 C60 C61 -1.3(10) . .
C62 C59 C60 C61 -179.9(6) . .
C57 C56 C61 C60 1.5(9) . .
C55 C56 C61 C60 -178.0(6) . .
C59 C60 C61 C56 -0.7(10) . .
C60 C59 C62 O14 159.5(6) . .
C58 C59 C62 O14 -19.0(9) . .
C60 C59 C62 O13 -21.6(8) . .
C58 C59 C62 O13 159.9(5) . .
C2 C1 N1 C5 0.0(8) . .
C2 C1 N1 Cd1 169.0(4) . .
C4 C5 N1 C1 0.0(8) . .
C4 C5 N1 Cd1 -169.9(4) . .
O8 Cd1 N1 C1 34.4(4) . .
O1 Cd1 N1 C1 159.0(4) . .
O10 Cd1 N1 C1 -64.3(4) 2_754 .
O11 Cd1 N1 C1 -113.8(4) 2_754 .
C48 Cd1 N1 C1 -89.1(4) 2_754 .
O8 Cd1 N1 C5 -156.3(4) . .
O1 Cd1 N1 C5 -31.8(4) . .
O10 Cd1 N1 C5 104.9(4) 2_754 .
O11 Cd1 N1 C5 55.4(4) 2_754 .
C48 Cd1 N1 C5 80.1(4) 2_754 .
N3 C6 N2 C10 -0.6(6) . .
C4 C6 N2 C10 178.6(5) . .
N4 C10 N2 C6 0.2(6) . .
C11 C10 N2 C6 179.8(5) . .
N2 C6 N3 N4 0.7(6) . .
C4 C6 N3 N4 -178.4(5) . .
N2 C6 N3 C7 175.8(5) . .
C4 C6 N3 C7 -3.4(9) . .
N5 C7 N3 C6 114.8(6) . .
N5 C7 N3 N4 -70.5(6) . .
N2 C10 N4 N3 0.2(6) . .
C11 C10 N4 N3 -179.4(5) . .
C6 N3 N4 C10 -0.6(6) . .
C7 N3 N4 C10 -176.3(4) . .
N7 C8 N5 N6 -0.7(6) . .
N7 C8 N5 C7 -176.1(5) . .
N3 C7 N5 C8 -111.8(6) . .
N3 C7 N5 N6 73.2(6) . .
N7 C9 N6 N5 -0.8(6) . .
C8 N5 N6 C9 0.9(5) . .
C7 N5 N6 C9 176.7(4) . .
N5 C8 N7 C9 0.2(6) . .
N5 C8 N7 Cd2 177.1(3) . 1_655
N6 C9 N7 C8 0.4(6) . .
N6 C9 N7 Cd2 -176.3(3) . 1_655
C13 C14 N8 C15 -0.6(9) . .
C13 C14 N8 Cd3 -174.6(5) . 1_644
C11 C15 N8 C14 0.1(8) . .
C11 C15 N8 Cd3 173.4(4) . 1_644
C19 C20 N9 C16 0.2(8) . .
C19 C20 N9 Cd2 168.1(4) . .
C17 C16 N9 C20 -1.5(8) . .
C17 C16 N9 Cd2 -168.2(4) . .
O2 Cd2 N9 C20 156.6(4) . .
O9 Cd2 N9 C20 36.6(4) . .
N7 Cd2 N9 C20 101.9(9) 1_455 .
O3 Cd2 N9 C20 -104.8(4) 2_644 .
O4 Cd2 N9 C20 -53.4(4) 2_644 .
C32 Cd2 N9 C20 -79.3(4) 2_644 .
O2 Cd2 N9 C16 -36.7(4) . .
O9 Cd2 N9 C16 -156.7(4) . .
N7 Cd2 N9 C16 -91.4(10) 1_455 .
O3 Cd2 N9 C16 62.0(4) 2_644 .
O4 Cd2 N9 C16 113.3(4) 2_644 .
C32 Cd2 N9 C16 87.5(4) 2_644 .
N11 C21 N10 C25 0.7(6) . .
C19 C21 N10 C25 -177.3(5) . .
N12 C25 N10 C21 -0.1(6) . .
C26 C25 N10 C21 -179.3(5) . .
N10 C21 N11 N12 -1.1(6) . .
C19 C21 N11 N12 176.9(5) . .
N10 C21 N11 C22 -173.4(5) . .
C19 C21 N11 C22 4.5(9) . .
N13 C22 N11 C21 -115.6(6) . .
N13 C22 N11 N12 72.6(6) . .
N10 C25 N12 N11 -0.5(6) . .
C26 C25 N12 N11 178.8(4) . .
C21 N11 N12 C25 0.9(6) . .
C22 N11 N12 C25 174.4(4) . .
N15 C23 N13 N14 0.7(6) . .
N15 C23 N13 C22 173.1(4) . .
N11 C22 N13 C23 117.1(6) . .
N11 C22 N13 N14 -71.3(6) . .
N15 C24 N14 N13 1.2(6) . .
C23 N13 N14 C24 -1.2(5) . .
C22 N13 N14 C24 -174.2(4) . .
N13 C23 N15 C24 0.0(6) . .
N13 C23 N15 Cd1 -176.5(3) . 1_455
N14 C24 N15 C23 -0.8(6) . .
N14 C24 N15 Cd1 175.1(3) . 1_455
C28 C29 N16 C30 -0.9(9) . .
C28 C29 N16 Cd3 167.1(5) . 1_655
C26 C30 N16 C29 1.4(9) . .
C26 C30 N16 Cd3 -165.8(4) . 1_655
O2 C31 O1 Cd1 -12.4(6) . .
C35 C31 O1 Cd1 167.4(3) . .
O8 Cd1 O1 C31 -14.9(4) . .
O10 Cd1 O1 C31 166.7(3) 2_754 .
N15 Cd1 O1 C31 79.7(3) 1_655 .
N1 Cd1 O1 C31 -92.7(3) . .
O11 Cd1 O1 C31 -171.3(3) 2_754 .
C48 Cd1 O1 C31 179.5(3) 2_754 .
O1 C31 O2 Cd2 112.5(9) . .
C35 C31 O2 Cd2 -67.2(11) . .
O9 Cd2 O2 C31 -114.5(9) . .
N7 Cd2 O2 C31 -21.1(9) 1_455 .
O3 Cd2 O2 C31 70.4(9) 2_644 .
N9 Cd2 O2 C31 167.3(10) . .
O4 Cd2 O2 C31 108.9(9) 2_644 .
C32 Cd2 O2 C31 85.0(10) 2_644 .
O4 C32 O3 Cd2 -1.9(5) . 2_644
C33 C32 O3 Cd2 176.5(4) . 2_644
O3 C32 O4 Cd2 1.8(5) . 2_644
C33 C32 O4 Cd2 -176.6(4) . 2_644
C38 C37 O5 C39 -174.6(4) . .
C36 C37 O5 C39 5.0(7) . .
C40 C39 O5 C37 179.6(4) . .
O7 C46 O6 Cd3 2.0(10) . 1_744
C43 C46 O6 Cd3 179.6(4) . 1_744
O9 C47 O8 Cd1 -103.5(7) . .
C49 C47 O8 Cd1 76.8(8) . .
O1 Cd1 O8 C47 99.7(7) . .
O10 Cd1 O8 C47 -81.4(7) 2_754 .
N15 Cd1 O8 C47 7.2(7) 1_655 .
N1 Cd1 O8 C47 177.7(7) . .
O11 Cd1 O8 C47 -122.4(7) 2_754 .
C48 Cd1 O8 C47 -96.3(7) 2_754 .
O8 C47 O9 Cd2 19.2(6) . .
C49 C47 O9 Cd2 -161.2(3) . .
O2 Cd2 O9 C47 14.3(4) . .
N7 Cd2 O9 C47 -78.2(3) 1_455 .
O3 Cd2 O9 C47 -173.5(3) 2_644 .
N9 Cd2 O9 C47 92.5(3) . .
O4 Cd2 O9 C47 171.0(3) 2_644 .
C32 Cd2 O9 C47 176.4(3) 2_644 .
O11 C48 O10 Cd1 -1.0(5) . 2_754
C51 C48 O10 Cd1 -178.3(3) . 2_754
O10 C48 O11 Cd1 0.9(5) . 2_754
C51 C48 O11 Cd1 178.2(4) . 2_754
C54 C53 O12 C55 -3.1(7) . .
C52 C53 O12 C55 176.4(4) . .
C56 C55 O12 C53 -178.0(4) . .
O14 C62 O13 Cd3 -6.0(9) . .
C59 C62 O13 Cd3 175.1(4) . .
O2W Cd3 O13 C62 12.8(5) . .
N16 Cd3 O13 C62 100.0(5) 1_455 .
N8 Cd3 O13 C62 -78.7(5) 1_466 .
O1W Cd3 O13 C62 -165.1(5) . .
