#------------------------------------------------------------------------------
#$Date: 2022-08-02 01:35:35 +0300 (Tue, 02 Aug 2022) $
#$Revision: 277028 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/52/7245234.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_7245234
loop_
_publ_author_name
'Zhang, Xiao-Sa'
'Liu, Yan'
'Liu, Yu'
'Xiao, Lin-Jiu'
'Cui, Jia-Liang'
'Xiang, Hong'
'Luan, Jian'
'Li, Wen-Ze'
_publ_section_title
;
 A series of bis-pyridyl-bis-amide-modulated metal--organic frameworks:
 formation, transformation and selectivity for the efficient detection of
 multiple analytes
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00915C
_journal_year                    2022
_chemical_formula_sum            'C65 H49 Cd2 N11 O15'
_chemical_formula_weight         1448.95
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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
_audit_update_record
;
2022-05-29 deposited with the CCDC.	2022-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.830(2)
_cell_angle_beta                 91.007(2)
_cell_angle_gamma                109.013(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7737(9)
_cell_length_b                   14.7826(11)
_cell_length_c                   20.3526(16)
_cell_measurement_reflns_used    65206
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.00
_cell_volume                     3063.4(4)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            64945
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.995
_refine_diff_density_min         -3.205
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     863
_refine_ls_number_reflns         15099
_refine_ls_number_restraints     129
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0849
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0562P)²+39.5231P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2153
_refine_ls_wR_factor_ref         0.2209
_reflns_number_gt                12858
_reflns_number_total             15099
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2ce00915c2.cif
_cod_data_source_block           MOF_4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7245234
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.18559(5) 0.61870(3) 0.34254(2) 0.02899(13) Uani 1 1 d . . .
O1 O 0.1000(5) 0.4474(4) 0.3391(3) 0.0445(13) Uani 1 1 d . . .
N1 N 0.2114(6) 0.6175(5) 0.4561(3) 0.0390(14) Uani 1 1 d . . .
C1 C 0.3137(10) 0.6025(9) 0.4846(4) 0.068(3) Uani 1 1 d . . .
H1A H 0.3793 0.5950 0.4581 0.081 Uiso 1 1 calc R . .
O1W O 0.5015(13) 0.4945(12) -0.2379(9) 0.190(7) Uani 1 1 d . . .
H1WA H 0.4409 0.4982 -0.2640 0.228 Uiso 1 1 d R . .
H1WB H 0.5678 0.4971 -0.2607 0.228 Uiso 1 1 d R . .
Cd2 Cd 0.29995(5) -0.11351(3) 0.34135(2) 0.02839(13) Uani 1 1 d . . .
O2 O 0.3126(6) 0.5101(4) 0.3329(4) 0.0537(16) Uani 1 1 d . . .
N2 N 0.1606(8) 0.6241(5) 0.2305(4) 0.0521(18) Uani 1 1 d . . .
C2 C 0.3276(9) 0.5973(9) 0.5512(4) 0.063(3) Uani 1 1 d . . .
H2A H 0.4013 0.5865 0.5692 0.075 Uiso 1 1 calc R . .
O3 O 0.3777(5) 0.0556(4) 0.3390(3) 0.0392(12) Uani 1 1 d . . .
N3 N 0.3033(7) -0.1223(5) 0.2278(3) 0.0384(14) Uani 1 1 d . . .
C3 C 0.2320(8) 0.6083(6) 0.5916(4) 0.0430(18) Uani 1 1 d D . .
O4 O 0.1645(5) -0.0109(4) 0.3392(4) 0.0541(17) Uani 1 1 d . . .
N4 N 0.2941(6) -0.1140(5) 0.4556(3) 0.0365(13) Uani 1 1 d . . .
C4 C 0.1291(9) 0.6223(8) 0.5641(5) 0.060(3) Uani 1 1 d . . .
H4A H 0.0625 0.6294 0.5900 0.072 Uiso 1 1 calc R . .
O5 O 0.3948(5) 0.7383(4) 0.3435(3) 0.0474(14) Uani 1 1 d . . .
N5 N 0.1612(6) 0.6165(4) 0.7056(3) 0.0350(13) Uani 1 1 d . . .
H5B H 0.0956 0.6292 0.6880 0.042 Uiso 1 1 calc R . .
C5 C 0.1194(9) 0.6268(8) 0.4956(4) 0.057(3) Uani 1 1 d . . .
H5A H 0.0455 0.6366 0.4771 0.069 Uiso 1 1 calc R . .
O6 O 0.5153(5) 0.8904(4) 0.3470(3) 0.0431(13) Uani 1 1 d . . .
N6 N 0.1637(10) 0.6177(7) 0.9798(5) 0.073(3) Uani 1 1 d U . .
H6A H 0.2285 0.6036 0.9969 0.088 Uiso 1 1 calc R . .
C6 C 0.2561(7) 0.6021(6) 0.6650(4) 0.0403(17) Uani 1 1 d D . .
O7 O 0.0933(5) 0.7640(4) 0.3446(3) 0.0435(13) Uani 1 1 d . . .
N7 N 0.3803(8) -0.1310(7) -0.0188(4) 0.063(2) Uani 1 1 d U . .
H7A H 0.4264 -0.1620 -0.0007 0.075 Uiso 1 1 calc R . .
C7 C 0.1695(9) 0.6110(7) 0.7749(4) 0.049(2) Uani 1 1 d U . .
O8 O -0.0295(5) 0.6156(4) 0.3564(3) 0.0430(13) Uani 1 1 d . . .
N8 N 0.3664(6) -0.1189(5) -0.2958(3) 0.0403(14) Uani 1 1 d . . .
H8B H 0.4329 -0.1253 -0.3157 0.048 Uiso 1 1 calc R . .
C8 C 0.2614(15) 0.5891(14) 0.8112(6) 0.114(6) Uani 1 1 d . . .
H8A H 0.3275 0.5726 0.7905 0.137 Uiso 1 1 calc R . .
O9 O 0.3590(7) 0.5934(8) 0.6846(3) 0.086(3) Uani 1 1 d . . .
C9 C 0.2577(17) 0.5910(15) 0.8788(6) 0.124(7) Uani 1 1 d . . .
H9A H 0.3222 0.5757 0.9027 0.149 Uiso 1 1 calc R . .
N9 N 0.817(2) 0.789(2) -0.1121(14) 0.187(10) Uani 1 1 d . . .
O10 O 0.0120(18) 0.6692(14) 1.0064(8) 0.182(6) Uani 1 1 d U . .
C10 C 0.1672(15) 0.6134(9) 0.9106(5) 0.077(4) Uani 1 1 d . . .
N10 N 0.516(3) 0.462(2) -0.1158(15) 0.235(12) Uani 1 1 d U B .
H10A H 0.5038 0.4877 -0.1519 0.282 Uiso 1 1 calc R . .
O11 O 0.270(2) -0.0315(14) -0.0018(10) 0.205(8) Uani 1 1 d U . .
C11 C 0.0698(18) 0.6329(12) 0.8757(6) 0.108(6) Uani 1 1 d . . .
H11A H 0.0035 0.6481 0.8972 0.130 Uiso 1 1 calc R . .
N11 N 0.158(3) 0.076(2) -0.1003(16) 0.260(12) Uani 1 1 d U . .
H11B H 0.1610 0.0479 -0.0639 0.312 Uiso 1 1 calc R A 1
O12 O 0.1658(7) -0.1034(8) -0.3133(3) 0.087(3) Uani 1 1 d . . .
C12 C 0.0720(14) 0.6296(10) 0.8070(6) 0.085(4) Uani 1 1 d U . .
H12A H 0.0043 0.6405 0.7829 0.102 Uiso 1 1 calc R . .
C13 C 0.0964(18) 0.6354(13) 1.0233(7) 0.103(5) Uani 1 1 d DU . .
O13 O 0.657(3) 0.498(2) -0.0126(10) 0.305(16) Uani 1 1 d . B .
C14 C 0.1230(12) 0.6313(8) 1.0942(5) 0.062(3) Uani 1 1 d DU . .
O14 O 0.059(3) 0.052(3) -0.2023(12) 0.35(2) Uani 1 1 d . . .
C15 C 0.2347(17) 0.6253(13) 1.1221(6) 0.107(5) Uani 1 1 d . . .
H15A H 0.3021 0.6212 1.0955 0.129 Uiso 1 1 calc R . .
C16 C 0.2502(14) 0.6250(11) 0.1895(6) 0.090(4) Uani 1 1 d . . .
H16A H 0.3311 0.6254 0.2064 0.107 Uiso 1 1 calc R . .
C17 C 0.0482(12) 0.6288(10) 0.2034(5) 0.077(3) Uani 1 1 d . . .
H17A H -0.0192 0.6291 0.2312 0.092 Uiso 1 1 calc R . .
C18 C 0.0275(14) 0.6330(11) 1.1375(5) 0.090(4) Uani 1 1 d . . .
H18A H -0.0519 0.6371 1.1217 0.108 Uiso 1 1 calc R . .
C19 C 0.4038(11) -0.1273(9) 0.1941(5) 0.067(3) Uani 1 1 d . . .
H19A H 0.4747 -0.1358 0.2168 0.080 Uiso 1 1 calc R . .
C20 C 0.4095(12) -0.1205(10) 0.1259(5) 0.073(3) Uani 1 1 d . . .
H20A H 0.4810 -0.1275 0.1041 0.087 Uiso 1 1 calc R . .
C21 C 0.3109(12) -0.1036(9) 0.0915(4) 0.066(3) Uani 1 1 d D . .
C22 C 0.2065(15) -0.1040(12) 0.1259(7) 0.097(4) Uani 1 1 d U . .
H22A H 0.1320 -0.1007 0.1036 0.117 Uiso 1 1 calc R . .
C23 C 0.2057(12) -0.1090(12) 0.1933(5) 0.088(5) Uani 1 1 d . . .
H23A H 0.1340 -0.1028 0.2155 0.106 Uiso 1 1 calc R . .
C24 C 0.3147(15) -0.0906(9) 0.0158(6) 0.087(4) Uani 1 1 d DU . .
C25 C 0.3747(10) -0.1232(8) -0.0888(5) 0.056(2) Uani 1 1 d U . .
C26 C 0.2686(17) -0.1212(14) -0.1218(8) 0.118(5) Uani 1 1 d U . .
H26A H 0.1956 -0.1211 -0.0982 0.141 Uiso 1 1 calc R . .
C27 C 0.2611(16) -0.1194(13) -0.1907(7) 0.106(5) Uani 1 1 d U . .
H27A H 0.1849 -0.1174 -0.2119 0.127 Uiso 1 1 calc R . .
C28 C 0.3669(8) -0.1206(7) -0.2260(4) 0.0451(19) Uani 1 1 d . . .
C29 C 0.4644(12) -0.1371(10) -0.1917(5) 0.074(4) Uani 1 1 d . . .
H29A H 0.5317 -0.1485 -0.2149 0.089 Uiso 1 1 calc R . .
C30 C 0.4703(13) -0.1380(10) -0.1244(5) 0.081(4) Uani 1 1 d . . .
H30A H 0.5411 -0.1489 -0.1032 0.097 Uiso 1 1 calc R . .
C31 C 0.2677(7) -0.1076(6) -0.3323(5) 0.0440(19) Uani 1 1 d . . .
C32 C 0.2854(7) -0.1100(5) -0.4072(3) 0.0327(14) Uani 1 1 d . . .
C33 C 0.1861(9) -0.0961(9) -0.4466(4) 0.062(3) Uani 1 1 d . . .
H33A H 0.1149 -0.0845 -0.4274 0.074 Uiso 1 1 calc R . .
C34 C 0.1943(10) -0.0997(9) 0.4858(4) 0.063(3) Uani 1 1 d . . .
H34A H 0.1264 -0.0916 0.4603 0.075 Uiso 1 1 calc R . .
C35 C 0.3896(8) -0.1245(7) 0.4931(4) 0.048(2) Uani 1 1 d . . .
H35A H 0.4619 -0.1323 0.4725 0.058 Uiso 1 1 calc R . .
C36 C 0.3892(8) -0.1246(7) -0.4397(4) 0.0458(19) Uani 1 1 d . . .
H36A H 0.4582 -0.1344 -0.4161 0.055 Uiso 1 1 calc R . .
C37 C 0.2129(7) 0.4391(5) 0.3366(4) 0.0349(15) Uani 1 1 d . . .
C38 C 0.2246(7) 0.3409(5) 0.3379(4) 0.0351(15) Uani 1 1 d . . .
C39 C 0.1166(8) 0.2608(6) 0.3355(6) 0.060(3) Uani 1 1 d . . .
H39A H 0.0335 0.2670 0.3330 0.073 Uiso 1 1 calc R . .
C40 C 0.1289(8) 0.1699(6) 0.3368(6) 0.060(3) Uani 1 1 d . . .
H40A H 0.0544 0.1158 0.3356 0.071 Uiso 1 1 calc R . .
C41 C 0.2515(7) 0.1606(5) 0.3397(4) 0.0340(15) Uani 1 1 d . . .
C42 C 0.3598(8) 0.2402(6) 0.3420(6) 0.057(3) Uani 1 1 d . . .
H42A H 0.4431 0.2342 0.3434 0.069 Uiso 1 1 calc R . .
C43 C 0.3459(8) 0.3307(6) 0.3423(6) 0.058(3) Uani 1 1 d . . .
H43A H 0.4202 0.3849 0.3455 0.069 Uiso 1 1 calc R . .
C44 C 0.2636(7) 0.0616(5) 0.3391(4) 0.0328(14) Uani 1 1 d . . .
C45 C 0.5044(6) 0.8024(5) 0.3458(3) 0.0326(14) Uani 1 1 d . . .
C46 C 0.6292(6) 0.7771(5) 0.3489(3) 0.0300(13) Uani 1 1 d . . .
C47 C 0.7502(7) 0.8470(5) 0.3452(4) 0.0395(17) Uani 1 1 d . . .
H47A H 0.7547 0.9107 0.3424 0.047 Uiso 1 1 calc R . .
C48 C 0.8657(7) 0.8243(5) 0.3457(4) 0.0391(17) Uani 1 1 d . . .
H48A H 0.9463 0.8724 0.3423 0.047 Uiso 1 1 calc R . .
C49 C 0.8603(6) 0.7304(5) 0.3514(3) 0.0303(13) Uani 1 1 d . . .
C50 C 0.7394(7) 0.6601(5) 0.3553(5) 0.048(2) Uani 1 1 d . . .
H50A H 0.7352 0.5965 0.3589 0.058 Uiso 1 1 calc R . .
C51 C 0.6241(7) 0.6826(6) 0.3538(5) 0.049(2) Uani 1 1 d . . .
H51A H 0.5435 0.6343 0.3562 0.059 Uiso 1 1 calc R . .
C52 C -0.0165(6) 0.7017(5) 0.3510(3) 0.0297(13) Uani 1 1 d . . .
C53 C 0.652(4) 0.662(3) -0.147(2) 0.126(10) Uani 0.482(9) 1 d P B 1
C53' C 0.733(4) 0.749(3) -0.158(2) 0.126(10) Uani 0.518(9) 1 d P B 2
C54 C 0.826(6) 0.797(5) -0.164(3) 0.137(11) Uani 0.482(9) 1 d PU B 1
C54' C 0.922(4) 0.891(3) -0.176(2) 0.137(11) Uani 0.518(9) 1 d P . 2
C55 C 0.687(4) 0.622(3) -0.092(2) 0.126(9) Uani 0.482(9) 1 d P B 1
C55' C 0.586(4) 0.614(3) -0.093(2) 0.126(9) Uani 0.518(9) 1 d P B 2
C56 C 0.791(4) 0.668(3) -0.0532(18) 0.106(7) Uani 0.482(9) 1 d P B 1
C56' C 0.866(4) 0.764(3) -0.0657(18) 0.106(7) Uani 0.518(9) 1 d P B 2
C57 C 0.867(4) 0.834(3) -0.047(2) 0.118(8) Uani 0.482(9) 1 d PU B 1
C57' C 0.968(4) 0.920(3) -0.0625(19) 0.118(8) Uani 0.518(9) 1 d P . 2
C58 C 0.620(4) 0.527(3) -0.072(2) 0.213(13) Uani 1 1 d U . .
C59 C 0.422(3) 0.355(3) -0.1104(17) 0.241(19) Uani 1 1 d . . .
C60 C 0.356(4) 0.324(3) -0.164(2) 0.243(16) Uani 1 1 d U B .
H60A H 0.3580 0.3635 -0.1993 0.291 Uiso 1 1 calc R C 1
C61 C 0.292(14) 0.243(7) -0.165(4) 0.22(4) Uani 0.482(9) 1 d P B 1
H61A H 0.2570 0.2170 -0.2054 0.266 Uiso 0.482(9) 1 calc PR B 1
C61' C 0.211(14) 0.195(7) -0.174(4) 0.22(4) Uani 0.518(9) 1 d P B 2
C62 C 0.259(3) 0.178(3) -0.1090(19) 0.208(12) Uani 1 1 d U B .
C63 C 0.359(3) 0.226(3) -0.0506(18) 0.230(14) Uani 1 1 d U . .
H63A H 0.3616 0.1901 -0.0138 0.276 Uiso 1 1 calc R B 1
C64 C 0.438(3) 0.314(2) -0.0519(14) 0.085(5) Uani 0.482(9) 1 d P B 1
H64A H 0.4961 0.3453 -0.0181 0.102 Uiso 0.482(9) 1 calc PR B 1
C64' C 0.512(3) 0.287(2) -0.0157(12) 0.085(5) Uani 0.518(9) 1 d P B 2
C65 C 0.063(4) 0.027(3) -0.1477(17) 0.109(9) Uani 0.482(9) 1 d P B 1
H65A H -0.0014 -0.0284 -0.1352 0.130 Uiso 0.482(9) 1 calc PR B 1
C65' C -0.010(3) -0.049(3) -0.1188(15) 0.109(9) Uani 0.518(9) 1 d P . 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N2 Cd1 O8 90.6(3) . . ?
N2 Cd1 N1 178.5(3) . . ?
O8 Cd1 N1 89.0(2) . . ?
N2 Cd1 O5 92.8(2) . . ?
O8 Cd1 O5 135.8(2) . . ?
N1 Cd1 O5 86.4(2) . . ?
N2 Cd1 O1 91.1(2) . . ?
O8 Cd1 O1 86.71(19) . . ?
N1 Cd1 O1 90.3(2) . . ?
O5 Cd1 O1 137.18(19) . . ?
N2 Cd1 O2 92.3(3) . . ?
O8 Cd1 O2 140.28(19) . . ?
N1 Cd1 O2 88.9(2) . . ?
O5 Cd1 O2 83.6(2) . . ?
O1 Cd1 O2 53.65(18) . . ?
N2 Cd1 O7 84.4(2) . . ?
O8 Cd1 O7 51.57(18) . . ?
N1 Cd1 O7 94.2(2) . . ?
O5 Cd1 O7 84.96(18) . . ?
O1 Cd1 O7 137.85(17) . . ?
O2 Cd1 O7 167.93(18) . . ?
C37 O1 Cd1 93.0(4) . . ?
C1 N1 C5 116.5(7) . . ?
C1 N1 Cd1 122.2(5) . . ?
C5 N1 Cd1 121.1(6) . . ?
N1 C1 C2 123.0(8) . . ?
N1 C1 H1A 118.5 . . ?
C2 C1 H1A 118.5 . . ?
H1WA O1W H1WB 107.7 . . ?
O6 Cd2 N3 89.9(2) 1_545 . ?
O6 Cd2 N4 89.7(2) 1_545 . ?
N3 Cd2 N4 176.8(2) . . ?
O6 Cd2 O3 88.18(18) 1_545 . ?
N3 Cd2 O3 90.7(2) . . ?
N4 Cd2 O3 92.5(2) . . ?
O6 Cd2 O7 134.81(19) 1_545 1_545 ?
N3 Cd2 O7 92.3(2) . 1_545 ?
N4 Cd2 O7 85.7(2) . 1_545 ?
O3 Cd2 O7 136.88(17) . 1_545 ?
O6 Cd2 O4 142.34(19) 1_545 . ?
N3 Cd2 O4 92.4(2) . . ?
N4 Cd2 O4 89.8(2) . . ?
O3 Cd2 O4 54.24(17) . . ?
O7 Cd2 O4 82.65(18) 1_545 . ?
O6 Cd2 C44 115.4(2) 1_545 . ?
N3 Cd2 C44 92.0(2) . . ?
N4 Cd2 C44 91.1(2) . . ?
O3 Cd2 C44 27.31(18) . . ?
O7 Cd2 C44 109.6(2) 1_545 . ?
O4 Cd2 C44 26.93(19) . . ?
C37 O2 Cd1 91.9(4) . . ?
C16 N2 C17 115.0(10) . . ?
C16 N2 Cd1 124.2(9) . . ?
C17 N2 Cd1 120.8(6) . . ?
C1 C2 C3 119.8(8) . . ?
C1 C2 H2A 120.1 . . ?
C3 C2 H2A 120.1 . . ?
C44 O3 Cd2 93.2(4) . . ?
C19 N3 C23 116.1(8) . . ?
C19 N3 Cd2 124.5(6) . . ?
C23 N3 Cd2 118.8(6) . . ?
C4 C3 C2 117.9(8) . . ?
C4 C3 C6 125.9(8) . . ?
C2 C3 C6 116.1(7) . . ?
C44 O4 Cd2 91.0(4) . . ?
C34 N4 C35 117.0(7) . . ?
C34 N4 Cd2 119.9(5) . . ?
C35 N4 Cd2 123.0(5) . . ?
C3 C4 C5 120.0(8) . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C45 O5 Cd1 178.2(6) . . ?
C6 N5 C7 121.8(7) . . ?
C6 N5 H5B 119.1 . . ?
C7 N5 H5B 119.1 . . ?
N1 C5 C4 122.7(8) . . ?
N1 C5 H5A 118.6 . . ?
C4 C5 H5A 118.6 . . ?
C45 O6 Cd2 102.6(4) . 1_565 ?
C13 N6 C10 139.4(13) . . ?
C13 N6 H6A 110.3 . . ?
C10 N6 H6A 110.3 . . ?
O9 C6 N5 124.5(7) . . ?
O9 C6 C3 119.5(7) . . ?
N5 C6 C3 115.7(7) . . ?
C52 O7 Cd2 175.4(5) . 1_565 ?
C52 O7 Cd1 85.3(4) . . ?
Cd2 O7 Cd1 96.39(17) 1_565 . ?
C24 N7 C25 118.0(9) . . ?
C24 N7 H7A 121.0 . . ?
C25 N7 H7A 121.0 . . ?
C12 C7 C8 117.7(10) . . ?
C12 C7 N5 114.4(10) . . ?
C8 C7 N5 128.0(9) . . ?
C52 O8 Cd1 100.7(4) . . ?
C31 N8 C28 123.4(7) . . ?
C31 N8 H8B 118.3 . . ?
C28 N8 H8B 118.3 . . ?
C7 C8 C9 120.3(12) . . ?
C7 C8 H8A 119.9 . . ?
C9 C8 H8A 119.9 . . ?
C10 C9 C8 122.7(14) . . ?
C10 C9 H9A 118.7 . . ?
C8 C9 H9A 118.7 . . ?
C54 N9 C56' 141(5) . . ?
C54 N9 C53' 51(3) . . ?
C56' N9 C53' 137(4) . . ?
C54 N9 C57 144(6) . . ?
C56' N9 C57 47(2) . . ?
C53' N9 C57 159(4) . . ?
C9 C10 C11 118.9(11) . . ?
C9 C10 N6 123.3(13) . . ?
C11 C10 N6 117.8(11) . . ?
C58 N10 C59 134(3) . . ?
C58 N10 H10A 113.1 . . ?
C59 N10 H10A 113.1 . . ?
C10 C11 C12 118.7(12) . . ?
C10 C11 H11A 120.7 . . ?
C12 C11 H11A 120.7 . . ?
C65 N11 C62 124(3) . . ?
C65 N11 H11B 117.8 . . ?
C62 N11 H11B 117.8 . . ?
C7 C12 C11 121.7(13) . . ?
C7 C12 H12A 119.2 . . ?
C11 C12 H12A 119.2 . . ?
O10 C13 N6 117.3(15) . . ?
O10 C13 C14 117.8(15) . . ?
N6 C13 C14 124.3(15) . . ?
C15 C14 C18 115.1(10) . . ?
C15 C14 C13 126.1(11) . . ?
C18 C14 C13 118.8(12) . . ?
C14 C15 C16 120.9(12) . 1_556 ?
C14 C15 H15A 119.5 . . ?
C16 C15 H15A 119.5 1_556 . ?
N2 C16 C15 124.6(13) . 1_554 ?
N2 C16 H16A 117.7 . . ?
C15 C16 H16A 117.7 1_554 . ?
N2 C17 C18 123.7(11) . 1_554 ?
N2 C17 H17A 118.1 . . ?
C18 C17 H17A 118.1 1_554 . ?
C17 C18 C14 120.5(13) 1_556 . ?
C17 C18 H18A 119.7 1_556 . ?
C14 C18 H18A 119.7 . . ?
N3 C19 C20 123.3(10) . . ?
N3 C19 H19A 118.4 . . ?
C20 C19 H19A 118.4 . . ?
C21 C20 C19 120.0(10) . . ?
C21 C20 H20A 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C22 C21 C20 116.0(10) . . ?
C22 C21 C24 121.6(12) . . ?
C20 C21 C24 122.4(10) . . ?
C21 C22 C23 121.9(12) . . ?
C21 C22 H22A 119.0 . . ?
C23 C22 H22A 119.0 . . ?
N3 C23 C22 122.3(10) . . ?
N3 C23 H23A 118.8 . . ?
C22 C23 H23A 118.8 . . ?
O11 C24 N7 126.5(16) . . ?
O11 C24 C21 113.3(14) . . ?
N7 C24 C21 119.3(10) . . ?
C26 C25 C30 116.5(11) . . ?
C26 C25 N7 123.5(11) . . ?
C30 C25 N7 118.6(9) . . ?
C25 C26 C27 123.2(15) . . ?
C25 C26 H26A 118.4 . . ?
C27 C26 H26A 118.4 . . ?
C28 C27 C26 119.2(14) . . ?
C28 C27 H27A 120.4 . . ?
C26 C27 H27A 120.4 . . ?
C29 C28 C27 115.7(10) . . ?
C29 C28 N8 121.4(8) . . ?
C27 C28 N8 122.3(9) . . ?
C28 C29 C30 123.5(10) . . ?
C28 C29 H29A 118.2 . . ?
C30 C29 H29A 118.2 . . ?
C25 C30 C29 120.5(10) . . ?
C25 C30 H30A 119.8 . . ?
C29 C30 H30A 119.8 . . ?
O12 C31 N8 127.2(9) . . ?
O12 C31 C32 117.5(8) . . ?
N8 C31 C32 115.1(6) . . ?
C36 C32 C33 116.4(7) . . ?
C36 C32 C31 127.0(7) . . ?
C33 C32 C31 116.6(6) . . ?
C34 C33 C32 119.6(8) 1_554 . ?
C34 C33 H33A 120.2 1_554 . ?
C32 C33 H33A 120.2 . . ?
N4 C34 C33 123.2(8) . 1_556 ?
N4 C34 H34A 118.4 . . ?
C33 C34 H34A 118.4 1_556 . ?
N4 C35 C36 124.3(7) . 1_556 ?
N4 C35 H35A 117.8 . . ?
C36 C35 H35A 117.8 1_556 . ?
C35 C36 C32 119.5(7) 1_554 . ?
C35 C36 H36A 120.3 1_554 . ?
C32 C36 H36A 120.3 . . ?
O2 C37 O1 121.3(6) . . ?
O2 C37 C38 120.0(6) . . ?
O1 C37 C38 118.7(7) . . ?
C39 C38 C43 118.8(7) . . ?
C39 C38 C37 121.5(7) . . ?
C43 C38 C37 119.6(7) . . ?
C38 C39 C40 121.0(7) . . ?
C38 C39 H39A 119.5 . . ?
C40 C39 H39A 119.5 . . ?
C41 C40 C39 119.6(8) . . ?
C41 C40 H40A 120.2 . . ?
C39 C40 H40A 120.2 . . ?
C42 C41 C40 119.7(7) . . ?
C42 C41 C44 121.1(6) . . ?
C40 C41 C44 119.1(6) . . ?
C41 C42 C43 120.0(7) . . ?
C41 C42 H42A 120.0 . . ?
C43 C42 H42A 120.0 . . ?
C38 C43 C42 120.8(8) . . ?
C38 C43 H43A 119.6 . . ?
C42 C43 H43A 119.6 . . ?
O4 C44 O3 121.5(6) . . ?
O4 C44 C41 120.9(6) . . ?
O3 C44 C41 117.5(6) . . ?
O4 C44 Cd2 62.1(4) . . ?
O3 C44 Cd2 59.4(3) . . ?
C41 C44 Cd2 176.6(5) . . ?
O5 C45 O6 121.7(6) . . ?
O5 C45 C46 120.8(6) . . ?
O6 C45 C46 117.5(6) . . ?
C47 C46 C51 118.7(6) . . ?
C47 C46 C45 120.9(6) . . ?
C51 C46 C45 120.4(6) . . ?
C46 C47 C48 121.4(6) . . ?
C46 C47 H47A 119.3 . . ?
C48 C47 H47A 119.3 . . ?
C49 C48 C47 119.7(6) . . ?
C49 C48 H48A 120.1 . . ?
C47 C48 H48A 120.1 . . ?
C48 C49 C50 119.1(6) . . ?
C48 C49 C52 121.8(6) . 1_655 ?
C50 C49 C52 119.1(6) . 1_655 ?
C49 C50 C51 121.1(7) . . ?
C49 C50 H50A 119.4 . . ?
C51 C50 H50A 119.4 . . ?
C46 C51 C50 119.9(7) . . ?
C46 C51 H51A 120.1 . . ?
C50 C51 H51A 120.1 . . ?
O8 C52 O7 122.2(6) . . ?
O8 C52 C49 117.9(6) . 1_455 ?
O7 C52 C49 119.9(6) . 1_455 ?
C56 C55 C53 123(4) . . ?
C56 C55 C58 113(4) . . ?
C53 C55 C58 124(5) . . ?
O13 C58 C55 118(4) . . ?
O13 C58 N10 122(4) . . ?
C55 C58 N10 119(4) . . ?
O13 C58 C55' 134(4) . . ?
C55 C58 C55' 42(2) . . ?
N10 C58 C55' 93(3) . . ?
C60 C59 C64 135(4) . . ?
C60 C59 N10 112(3) . . ?
C64 C59 N10 113(3) . . ?
C61 C60 C59 115(6) . . ?
C61 C60 H60A 122.4 . . ?
C59 C60 H60A 122.4 . . ?
C60 C61 C62 128(6) . . ?
C60 C61 H61A 116.0 . . ?
C62 C61 H61A 116.0 . . ?
C61' C62 C61 37(6) . . ?
C61' C62 N11 97(4) . . ?
C61 C62 N11 133(5) . . ?
C61' C62 C63 144(5) . . ?
C61 C62 C63 107(4) . . ?
N11 C62 C63 119(3) . . ?
C64 C63 C62 123(3) . . ?
C64 C63 C64' 45.8(18) . . ?
C62 C63 C64' 155(3) . . ?
C64 C63 H63A 118.6 . . ?
C62 C63 H63A 118.6 . . ?
C64' C63 H63A 77.4 . . ?
C63 C64 C59 110(3) . . ?
C63 C64 H64A 124.9 . . ?
C59 C64 H64A 124.9 . . ?
O14 C65 N11 125(5) . . ?
O14 C65 H65A 117.7 . . ?
N11 C65 H65A 117.7 . . ?
C57' C65' C54' 119(4) 1_445 1_445 ?
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 N2 2.297(8) . ?
Cd1 O8 2.324(5) . ?
Cd1 N1 2.325(7) . ?
Cd1 O5 2.368(5) . ?
Cd1 O1 2.396(5) . ?
Cd1 O2 2.433(5) . ?
Cd1 O7 2.645(5) . ?
O1 C37 1.263(9) . ?
N1 C1 1.319(11) . ?
N1 C5 1.327(10) . ?
C1 C2 1.368(13) . ?
C1 H1A 0.9300 . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8501 . ?
Cd2 O6 2.303(5) 1_545 ?
Cd2 N3 2.314(6) . ?
Cd2 N4 2.328(6) . ?
Cd2 O3 2.365(5) . ?
Cd2 O7 2.371(5) 1_545 ?
Cd2 O4 2.424(5) . ?
Cd2 C44 2.742(6) . ?
O2 C37 1.238(9) . ?
N2 C16 1.284(13) . ?
N2 C17 1.344(14) . ?
C2 C3 1.378(11) . ?
C2 H2A 0.9300 . ?
O3 C44 1.260(8) . ?
N3 C19 1.314(11) . ?
N3 C23 1.323(12) . ?
C3 C4 1.311(12) . ?
C3 C6 1.520(9) . ?
O4 C44 1.242(8) . ?
N4 C34 1.321(10) . ?
N4 C35 1.321(10) . ?
C4 C5 1.399(12) . ?
C4 H4A 0.9300 . ?
O5 C45 1.250(9) . ?
N5 C6 1.393(9) . ?
N5 C7 1.417(10) . ?
N5 H5B 0.8600 . ?
C5 H5A 0.9300 . ?
O6 C45 1.268(9) . ?
O6 Cd2 2.303(5) 1_565 ?
N6 C13 1.231(16) . ?
N6 C10 1.410(13) . ?
N6 H6A 0.8600 . ?
C6 O9 1.218(10) . ?
O7 C52 1.250(8) . ?
O7 Cd2 2.371(5) 1_565 ?
N7 C24 1.279(14) . ?
N7 C25 1.433(12) . ?
N7 H7A 0.8600 . ?
C7 C12 1.347(14) . ?
C7 C8 1.349(16) . ?
O8 C52 1.241(8) . ?
N8 C31 1.342(10) . ?
N8 C28 1.422(10) . ?
N8 H8B 0.8600 . ?
C8 C9 1.378(15) . ?
C8 H8A 0.9300 . ?
C9 C10 1.306(18) . ?
C9 H9A 0.9300 . ?
N9 C54 1.06(5) . ?
N9 C56' 1.20(4) . ?
N9 C53' 1.28(4) . ?
N9 C57 1.48(5) . ?
O10 C13 1.22(2) . ?
C10 C11 1.366(19) . ?
N10 C58 1.50(4) . ?
N10 C59 1.58(4) . ?
N10 H10A 0.8600 . ?
O11 C24 1.18(2) . ?
C11 C12 1.401(17) . ?
C11 H11A 0.9300 . ?
N11 C65 1.40(4) . ?
N11 C62 1.56(4) . ?
N11 H11B 0.8600 . ?
O12 C31 1.190(10) . ?
C12 H12A 0.9300 . ?
C13 C14 1.472(14) . ?
O13 C58 1.38(4) . ?
C14 C15 1.352(19) . ?
C14 C18 1.372(15) . ?
O14 C65 1.18(3) . ?
C15 C16 1.379(17) 1_556 ?
C15 H15A 0.9300 . ?
C16 C15 1.379(17) 1_554 ?
C16 H16A 0.9300 . ?
C17 C18 1.362(15) 1_554 ?
C17 H17A 0.9300 . ?
C18 C17 1.361(15) 1_556 ?
C18 H18A 0.9300 . ?
C19 C20 1.393(13) . ?
C19 H19A 0.9300 . ?
C20 C21 1.353(15) . ?
C20 H20A 0.9300 . ?
C21 C22 1.333(17) . ?
C21 C24 1.555(13) . ?
C22 C23 1.376(17) . ?
C22 H22A 0.9300 . ?
C23 H23A 0.9300 . ?
C25 C26 1.323(19) . ?
C25 C30 1.343(14) . ?
C26 C27 1.40(2) . ?
C26 H26A 0.9300 . ?
C27 C28 1.363(17) . ?
C27 H27A 0.9300 . ?
C28 C29 1.339(12) . ?
C29 C30 1.371(14) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
C31 C32 1.541(11) . ?
C32 C36 1.383(10) . ?
C32 C33 1.395(11) . ?
C33 C34 1.382(12) 1_554 ?
C33 H33A 0.9300 . ?
C34 C33 1.382(12) 1_556 ?
C34 H34A 0.9300 . ?
C35 C36 1.367(11) 1_556 ?
C35 H35A 0.9300 . ?
C36 C35 1.367(11) 1_554 ?
C36 H36A 0.9300 . ?
C37 C38 1.499(9) . ?
C38 C39 1.362(11) . ?
C38 C43 1.364(11) . ?
C39 C40 1.394(10) . ?
C39 H39A 0.9300 . ?
C40 C41 1.372(10) . ?
C40 H40A 0.9300 . ?
C41 C42 1.359(10) . ?
C41 C44 1.511(9) . ?
C42 C43 1.394(10) . ?
C42 H42A 0.9300 . ?
C43 H43A 0.9300 . ?
C45 C46 1.509(9) . ?
C46 C47 1.379(9) . ?
C46 C51 1.385(10) . ?
C47 C48 1.390(9) . ?
C47 H47A 0.9300 . ?
C48 C49 1.376(9) . ?
C48 H48A 0.9300 . ?
C49 C50 1.381(10) . ?
C49 C52 1.520(8) 1_655 ?
C50 C51 1.386(10) . ?
C50 H50A 0.9300 . ?
C51 H51A 0.9300 . ?
C52 C49 1.520(8) 1_455 ?
C53 C55 1.37(5) . ?
C54' C65' 1.48(5) 1_665 ?
C55 C56 1.34(5) . ?
C55 C58 1.43(5) . ?
C55' C58 1.51(5) . ?
C57' C65' 1.24(4) 1_665 ?
C59 C60 1.28(4) . ?
C59 C64 1.37(3) . ?
C60 C61 1.17(9) . ?
C60 H60A 0.9300 . ?
C61 C62 1.47(10) . ?
C61 H61A 0.9300 . ?
C61' C62 1.46(9) . ?
C62 C63 1.59(4) . ?
C63 C64 1.30(4) . ?
C63 C64' 1.74(4) . ?
C63 H63A 0.9300 . ?
C64 H64A 0.9300 . ?
C65 H65A 0.9300 . ?
C65' C57' 1.24(4) 1_445 ?
C65' C54' 1.48(5) 1_445 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Cd1 O1 C37 94.3(5) . . . . ?
O8 Cd1 O1 C37 -175.1(5) . . . . ?
N1 Cd1 O1 C37 -86.1(5) . . . . ?
O5 Cd1 O1 C37 -1.1(6) . . . . ?
O2 Cd1 O1 C37 2.3(5) . . . . ?
O7 Cd1 O1 C37 177.3(4) . . . . ?
N2 Cd1 N1 C1 -115(10) . . . . ?
O8 Cd1 N1 C1 168.3(8) . . . . ?
O5 Cd1 N1 C1 -55.7(8) . . . . ?
O1 Cd1 N1 C1 81.6(8) . . . . ?
O2 Cd1 N1 C1 28.0(8) . . . . ?
O7 Cd1 N1 C1 -140.3(8) . . . . ?
N2 Cd1 N1 C5 69(10) . . . . ?
O8 Cd1 N1 C5 -7.8(7) . . . . ?
O5 Cd1 N1 C5 128.2(8) . . . . ?
O1 Cd1 N1 C5 -94.5(7) . . . . ?
O2 Cd1 N1 C5 -148.2(8) . . . . ?
O7 Cd1 N1 C5 43.5(8) . . . . ?
C5 N1 C1 C2 -0.7(17) . . . . ?
Cd1 N1 C1 C2 -177.0(9) . . . . ?
N2 Cd1 O2 C37 -92.1(5) . . . . ?
O8 Cd1 O2 C37 1.7(7) . . . . ?
N1 Cd1 O2 C37 88.8(5) . . . . ?
O5 Cd1 O2 C37 175.3(5) . . . . ?
O1 Cd1 O2 C37 -2.3(5) . . . . ?
O7 Cd1 O2 C37 -166.1(9) . . . . ?
O8 Cd1 N2 C16 -178.3(10) . . . . ?
N1 Cd1 N2 C16 105(10) . . . . ?
O5 Cd1 N2 C16 45.7(10) . . . . ?
O1 Cd1 N2 C16 -91.6(10) . . . . ?
O2 Cd1 N2 C16 -38.0(10) . . . . ?
O7 Cd1 N2 C16 130.4(10) . . . . ?
O8 Cd1 N2 C17 3.2(9) . . . . ?
N1 Cd1 N2 C17 -73(10) . . . . ?
O5 Cd1 N2 C17 -132.7(9) . . . . ?
O1 Cd1 N2 C17 89.9(9) . . . . ?
O2 Cd1 N2 C17 143.6(9) . . . . ?
O7 Cd1 N2 C17 -48.1(9) . . . . ?
N1 C1 C2 C3 0(2) . . . . ?
O6 Cd2 O3 C44 -177.0(5) 1_545 . . . ?
N3 Cd2 O3 C44 93.1(5) . . . . ?
N4 Cd2 O3 C44 -87.4(5) . . . . ?
O7 Cd2 O3 C44 -1.0(6) 1_545 . . . ?
O4 Cd2 O3 C44 0.6(5) . . . . ?
O6 Cd2 N3 C19 2.9(8) 1_545 . . . ?
N4 Cd2 N3 C19 -80(4) . . . . ?
O3 Cd2 N3 C19 91.1(8) . . . . ?
O7 Cd2 N3 C19 -131.9(8) 1_545 . . . ?
O4 Cd2 N3 C19 145.4(8) . . . . ?
C44 Cd2 N3 C19 118.4(8) . . . . ?
O6 Cd2 N3 C23 -167.7(9) 1_545 . . . ?
N4 Cd2 N3 C23 109(4) . . . . ?
O3 Cd2 N3 C23 -79.5(9) . . . . ?
O7 Cd2 N3 C23 57.5(9) 1_545 . . . ?
O4 Cd2 N3 C23 -25.3(9) . . . . ?
C44 Cd2 N3 C23 -52.2(9) . . . . ?
C1 C2 C3 C4 0.8(17) . . . . ?
C1 C2 C3 C6 -179.6(10) . . . . ?
O6 Cd2 O4 C44 3.5(7) 1_545 . . . ?
N3 Cd2 O4 C44 -89.6(5) . . . . ?
N4 Cd2 O4 C44 92.7(5) . . . . ?
O3 Cd2 O4 C44 -0.6(5) . . . . ?
O7 Cd2 O4 C44 178.3(5) 1_545 . . . ?
O6 Cd2 N4 C34 168.5(8) 1_545 . . . ?
N3 Cd2 N4 C34 -108(4) . . . . ?
O3 Cd2 N4 C34 80.3(8) . . . . ?
O7 Cd2 N4 C34 -56.5(8) 1_545 . . . ?
O4 Cd2 N4 C34 26.1(8) . . . . ?
C44 Cd2 N4 C34 53.0(8) . . . . ?
O6 Cd2 N4 C35 -8.9(7) 1_545 . . . ?
N3 Cd2 N4 C35 74(4) . . . . ?
O3 Cd2 N4 C35 -97.0(7) . . . . ?
O7 Cd2 N4 C35 126.1(7) 1_545 . . . ?
O4 Cd2 N4 C35 -151.2(7) . . . . ?
C44 Cd2 N4 C35 -124.3(7) . . . . ?
C2 C3 C4 C5 -0.6(16) . . . . ?
C6 C3 C4 C5 179.8(9) . . . . ?
N2 Cd1 O5 C45 147(18) . . . . ?
O8 Cd1 O5 C45 53(18) . . . . ?
N1 Cd1 O5 C45 -32(18) . . . . ?
O1 Cd1 O5 C45 -119(18) . . . . ?
O2 Cd1 O5 C45 -121(18) . . . . ?
O7 Cd1 O5 C45 63(18) . . . . ?
C1 N1 C5 C4 0.9(16) . . . . ?
Cd1 N1 C5 C4 177.2(8) . . . . ?
C3 C4 C5 N1 -0.2(18) . . . . ?
C7 N5 C6 O9 -7.7(14) . . . . ?
C7 N5 C6 C3 178.7(7) . . . . ?
C4 C3 C6 O9 -176.5(11) . . . . ?
C2 C3 C6 O9 4.0(14) . . . . ?
C4 C3 C6 N5 -2.6(14) . . . . ?
C2 C3 C6 N5 177.9(9) . . . . ?
N2 Cd1 O7 C52 93.1(5) . . . . ?
O8 Cd1 O7 C52 -2.2(4) . . . . ?
N1 Cd1 O7 C52 -87.6(4) . . . . ?
O5 Cd1 O7 C52 -173.6(4) . . . . ?
O1 Cd1 O7 C52 7.5(6) . . . . ?
O2 Cd1 O7 C52 167.9(10) . . . . ?
N2 Cd1 O7 Cd2 -91.2(3) . . . 1_565 ?
O8 Cd1 O7 Cd2 173.6(3) . . . 1_565 ?
N1 Cd1 O7 Cd2 88.1(2) . . . 1_565 ?
O5 Cd1 O7 Cd2 2.1(2) . . . 1_565 ?
O1 Cd1 O7 Cd2 -176.8(2) . . . 1_565 ?
O2 Cd1 O7 Cd2 -16.4(11) . . . 1_565 ?
C6 N5 C7 C12 178.1(10) . . . . ?
C6 N5 C7 C8 -2.4(17) . . . . ?
N2 Cd1 O8 C52 -80.2(5) . . . . ?
N1 Cd1 O8 C52 98.3(5) . . . . ?
O5 Cd1 O8 C52 14.5(6) . . . . ?
O1 Cd1 O8 C52 -171.3(5) . . . . ?
O2 Cd1 O8 C52 -174.6(4) . . . . ?
O7 Cd1 O8 C52 2.2(4) . . . . ?
C12 C7 C8 C9 -3(3) . . . . ?
N5 C7 C8 C9 177.2(15) . . . . ?
C7 C8 C9 C10 0(3) . . . . ?
C8 C9 C10 C11 2(3) . . . . ?
C8 C9 C10 N6 -178.6(16) . . . . ?
C13 N6 C10 C9 180(2) . . . . ?
C13 N6 C10 C11 -1(3) . . . . ?
C9 C10 C11 C12 -1(3) . . . . ?
N6 C10 C11 C12 179.6(13) . . . . ?
C8 C7 C12 C11 4(2) . . . . ?
N5 C7 C12 C11 -176.0(13) . . . . ?
C10 C11 C12 C7 -2(2) . . . . ?
C10 N6 C13 O10 -10(3) . . . . ?
C10 N6 C13 C14 179.1(13) . . . . ?
O10 C13 C14 C15 -158.1(19) . . . . ?
N6 C13 C14 C15 13(3) . . . . ?
O10 C13 C14 C18 22(2) . . . . ?
N6 C13 C14 C18 -166.7(15) . . . . ?
C18 C14 C15 C16 -2(2) . . . 1_556 ?
C13 C14 C15 C16 177.9(15) . . . 1_556 ?
C17 N2 C16 C15 -4(2) . . . 1_554 ?
Cd1 N2 C16 C15 177.9(12) . . . 1_554 ?
C16 N2 C17 C18 1(2) . . . 1_554 ?
Cd1 N2 C17 C18 179.4(11) . . . 1_554 ?
C15 C14 C18 C17 0(2) . . . 1_556 ?
C13 C14 C18 C17 179.6(14) . . . 1_556 ?
C23 N3 C19 C20 -0.8(18) . . . . ?
Cd2 N3 C19 C20 -171.7(9) . . . . ?
N3 C19 C20 C21 3(2) . . . . ?
C19 C20 C21 C22 -6(2) . . . . ?
C19 C20 C21 C24 177.1(12) . . . . ?
C20 C21 C22 C23 8(2) . . . . ?
C24 C21 C22 C23 -175.5(14) . . . . ?
C19 N3 C23 C22 2(2) . . . . ?
Cd2 N3 C23 C22 173.7(12) . . . . ?
C21 C22 C23 N3 -6(3) . . . . ?
C25 N7 C24 O11 -16(3) . . . . ?
C25 N7 C24 C21 175.8(11) . . . . ?
C22 C21 C24 O11 41(2) . . . . ?
C20 C21 C24 O11 -142.2(17) . . . . ?
C22 C21 C24 N7 -148.7(15) . . . . ?
C20 C21 C24 N7 28(2) . . . . ?
C24 N7 C25 C26 -34(2) . . . . ?
C24 N7 C25 C30 159.7(13) . . . . ?
C30 C25 C26 C27 -10(3) . . . . ?
N7 C25 C26 C27 -176.0(15) . . . . ?
C25 C26 C27 C28 1(3) . . . . ?
C26 C27 C28 C29 9(2) . . . . ?
C26 C27 C28 N8 -180.0(14) . . . . ?
C31 N8 C28 C29 176.4(10) . . . . ?
C31 N8 C28 C27 5.9(16) . . . . ?
C27 C28 C29 C30 -10(2) . . . . ?
N8 C28 C29 C30 178.9(12) . . . . ?
C26 C25 C30 C29 9(2) . . . . ?
N7 C25 C30 C29 175.9(12) . . . . ?
C28 C29 C30 C25 1(2) . . . . ?
C28 N8 C31 O12 -4.7(15) . . . . ?
C28 N8 C31 C32 -178.7(7) . . . . ?
O12 C31 C32 C36 -172.9(10) . . . . ?
N8 C31 C32 C36 1.7(12) . . . . ?
O12 C31 C32 C33 7.0(13) . . . . ?
N8 C31 C32 C33 -178.4(8) . . . . ?
C36 C32 C33 C34 1.5(15) . . . 1_554 ?
C31 C32 C33 C34 -178.5(10) . . . 1_554 ?
C35 N4 C34 C33 -0.5(16) . . . 1_556 ?
Cd2 N4 C34 C33 -178.0(9) . . . 1_556 ?
C34 N4 C35 C36 2.3(15) . . . 1_556 ?
Cd2 N4 C35 C36 179.7(7) . . . 1_556 ?
C33 C32 C36 C35 0.1(13) . . . 1_554 ?
C31 C32 C36 C35 -180.0(8) . . . 1_554 ?
Cd1 O2 C37 O1 4.2(8) . . . . ?
Cd1 O2 C37 C38 -176.0(6) . . . . ?
Cd1 O1 C37 O2 -4.3(8) . . . . ?
Cd1 O1 C37 C38 176.0(6) . . . . ?
O2 C37 C38 C39 -173.5(9) . . . . ?
O1 C37 C38 C39 6.3(12) . . . . ?
O2 C37 C38 C43 7.1(12) . . . . ?
O1 C37 C38 C43 -173.1(9) . . . . ?
C43 C38 C39 C40 -0.6(16) . . . . ?
C37 C38 C39 C40 180.0(10) . . . . ?
C38 C39 C40 C41 -0.8(18) . . . . ?
C39 C40 C41 C42 0.6(16) . . . . ?
C39 C40 C41 C44 -178.3(9) . . . . ?
C40 C41 C42 C43 0.9(16) . . . . ?
C44 C41 C42 C43 179.7(9) . . . . ?
C39 C38 C43 C42 2.2(16) . . . . ?
C37 C38 C43 C42 -178.4(9) . . . . ?
C41 C42 C43 C38 -2.3(17) . . . . ?
Cd2 O4 C44 O3 1.0(8) . . . . ?
Cd2 O4 C44 C41 -178.3(6) . . . . ?
Cd2 O3 C44 O4 -1.0(8) . . . . ?
Cd2 O3 C44 C41 178.3(6) . . . . ?
C42 C41 C44 O4 177.6(9) . . . . ?
C40 C41 C44 O4 -3.6(13) . . . . ?
C42 C41 C44 O3 -1.8(12) . . . . ?
C40 C41 C44 O3 177.1(9) . . . . ?
C42 C41 C44 Cd2 23(10) . . . . ?
C40 C41 C44 Cd2 -158(9) . . . . ?
O6 Cd2 C44 O4 -177.7(5) 1_545 . . . ?
N3 Cd2 C44 O4 91.4(5) . . . . ?
N4 Cd2 C44 O4 -87.5(5) . . . . ?
O3 Cd2 C44 O4 179.0(8) . . . . ?
O7 Cd2 C44 O4 -1.7(6) 1_545 . . . ?
O6 Cd2 C44 O3 3.3(5) 1_545 . . . ?
N3 Cd2 C44 O3 -87.6(5) . . . . ?
N4 Cd2 C44 O3 93.5(5) . . . . ?
O7 Cd2 C44 O3 179.2(4) 1_545 . . . ?
O4 Cd2 C44 O3 -179.0(8) . . . . ?
O6 Cd2 C44 C41 -23(9) 1_545 . . . ?
N3 Cd2 C44 C41 -114(9) . . . . ?
N4 Cd2 C44 C41 68(9) . . . . ?
O3 Cd2 C44 C41 -26(9) . . . . ?
O7 Cd2 C44 C41 153(9) 1_545 . . . ?
O4 Cd2 C44 C41 155(9) . . . . ?
Cd1 O5 C45 O6 -63(19) . . . . ?
Cd1 O5 C45 C46 115(18) . . . . ?
Cd2 O6 C45 O5 -1.4(8) 1_565 . . . ?
Cd2 O6 C45 C46 -179.9(5) 1_565 . . . ?
O5 C45 C46 C47 174.0(7) . . . . ?
O6 C45 C46 C47 -7.6(11) . . . . ?
O5 C45 C46 C51 -4.4(11) . . . . ?
O6 C45 C46 C51 174.1(8) . . . . ?
C51 C46 C47 C48 0.7(13) . . . . ?
C45 C46 C47 C48 -177.7(7) . . . . ?
C46 C47 C48 C49 -1.4(13) . . . . ?
C47 C48 C49 C50 1.2(13) . . . . ?
C47 C48 C49 C52 178.9(7) . . . 1_655 ?
C48 C49 C50 C51 -0.3(14) . . . . ?
C52 C49 C50 C51 -178.0(8) 1_655 . . . ?
C47 C46 C51 C50 0.2(14) . . . . ?
C45 C46 C51 C50 178.6(8) . . . . ?
C49 C50 C51 C46 -0.4(15) . . . . ?
Cd1 O8 C52 O7 -4.3(8) . . . . ?
Cd1 O8 C52 C49 175.0(5) . . . 1_455 ?
Cd2 O7 C52 O8 -109(6) 1_565 . . . ?
Cd1 O7 C52 O8 3.7(7) . . . . ?
Cd2 O7 C52 C49 72(6) 1_565 . . 1_455 ?
Cd1 O7 C52 C49 -175.6(6) . . . 1_455 ?
C56 C55 C58 O13 7(5) . . . . ?
C53 C55 C58 O13 -174(4) . . . . ?
C56 C55 C58 N10 -170(3) . . . . ?
C53 C55 C58 N10 9(6) . . . . ?
C56 C55 C58 C55' 132(6) . . . . ?
C53 C55 C58 C55' -48(4) . . . . ?
C59 N10 C58 O13 2(6) . . . . ?
C59 N10 C58 C55 180(4) . . . . ?
C59 N10 C58 C55' -146(4) . . . . ?
C58 N10 C59 C60 -174(4) . . . . ?
C58 N10 C59 C64 2(6) . . . . ?
C64 C59 C60 C61 0(12) . . . . ?
N10 C59 C60 C61 175(9) . . . . ?
C59 C60 C61 C62 12(18) . . . . ?
C60 C61 C62 C61' 153(30) . . . . ?
C60 C61 C62 N11 168(10) . . . . ?
C60 C61 C62 C63 -17(17) . . . . ?
C65 N11 C62 C61' 2(7) . . . . ?
C65 N11 C62 C61 -6(10) . . . . ?
C65 N11 C62 C63 178(3) . . . . ?
C61' C62 C63 C64 0(12) . . . . ?
C61 C62 C63 C64 10(8) . . . . ?
N11 C62 C63 C64 -173(3) . . . . ?
C61' C62 C63 C64' -55(14) . . . . ?
C61 C62 C63 C64' -44(10) . . . . ?
N11 C62 C63 C64' 132(6) . . . . ?
C62 C63 C64 C59 -2(5) . . . . ?
C64' C63 C64 C59 150(4) . . . . ?
C60 C59 C64 C63 -5(7) . . . . ?
N10 C59 C64 C63 -180(3) . . . . ?
C62 N11 C65 O14 10(6) . . . . ?
