#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:31:19 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179533 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/02/4500206.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_4500206
loop_
_publ_author_name
'Ji, Chang-Chun'
'Qin, Ling'
'Li, Yi-Zhi'
'Guo, Zi-Jian'
'Zheng, He-Gen'
_publ_section_title
;
 Effect of Different Imidazole Ancillary Ligands on Supramolecular
 Architectures of a Series of Zn(II) and Cd(II) Complexes with a Bent
 Dicarboxylate Ligand
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              480
_journal_paper_doi               10.1021/cg101261f
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         '2(C76 H51 Cd2 F12 N6 O9), 2(H O0.50)'
_chemical_formula_sum            'C152 H104 Cd4 F24 N12 O19'
_chemical_formula_weight         3310.09
_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                110.472(2)
_cell_angle_beta                 96.531(2)
_cell_angle_gamma                109.872(2)
_cell_formula_units_Z            1
_cell_length_a                   13.9275(15)
_cell_length_b                   16.4116(17)
_cell_length_c                   17.7029(19)
_cell_measurement_reflns_used    4485
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.400
_cell_measurement_theta_min      2.207
_cell_volume                     3438.6(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_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  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0793
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17208
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_T_max  0.867
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1662
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.793
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         11885
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0149P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0744
_reflns_number_gt                7745
_reflns_number_total             11885
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg101261f_si_002.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4500206
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
N3 N 0.9286(3) 0.5458(2) 0.0921(2) 0.0425(9) Uani 1 1 d .
C56 C 0.8772(3) 0.4665(3) 0.1033(3) 0.0453(11) Uani 1 1 d .
H56 H 0.8952 0.4596 0.1522 0.054 Uiso 1 1 calc R
N4 N 0.8001(2) 0.4006(2) 0.0388(2) 0.0422(9) Uani 1 1 d .
C1 C 0.1019(3) 0.5668(3) 0.3599(3) 0.0482(12) Uani 1 1 d .
C2 C 0.2164(3) 0.6277(3) 0.3695(3) 0.0395(11) Uani 1 1 d .
C3 C 0.2414(3) 0.6994(3) 0.3419(3) 0.0460(12) Uani 1 1 d .
H3 H 0.1877 0.7121 0.3189 0.055 Uiso 1 1 calc R
C4 C 0.3449(3) 0.7522(3) 0.3479(3) 0.0469(12) Uani 1 1 d .
H4 H 0.3605 0.8011 0.3301 0.056 Uiso 1 1 calc R
C5 C 0.4258(3) 0.7334(3) 0.3799(3) 0.0395(11) Uani 1 1 d .
C6 C 0.4010(3) 0.6645(3) 0.4095(3) 0.0480(12) Uani 1 1 d .
H6 H 0.4548 0.6519 0.4326 0.058 Uiso 1 1 calc R
C7 C 0.2976(3) 0.6131(3) 0.4056(3) 0.0516(13) Uani 1 1 d .
H7 H 0.2829 0.5679 0.4278 0.062 Uiso 1 1 calc R
C8 C 0.5431(3) 0.7915(3) 0.3885(3) 0.0425(11) Uani 1 1 d .
C9 C 0.5826(4) 0.8766(3) 0.4739(4) 0.0586(14) Uani 1 1 d .
C10 C 0.5567(4) 0.8301(4) 0.3211(4) 0.0613(15) Uani 1 1 d .
C11 C 0.6083(3) 0.7309(3) 0.3806(3) 0.0373(10) Uani 1 1 d .
C12 C 0.5756(3) 0.6473(3) 0.3100(3) 0.0475(12) Uani 1 1 d .
H12 H 0.5147 0.6285 0.2691 0.057 Uiso 1 1 calc R
C13 C 0.6322(3) 0.5908(3) 0.2991(3) 0.0477(12) Uani 1 1 d .
H13 H 0.6102 0.5358 0.2501 0.057 Uiso 1 1 calc R
C14 C 0.7204(3) 0.6152(3) 0.3597(3) 0.0377(11) Uani 1 1 d .
C15 C 0.7531(3) 0.6987(3) 0.4296(3) 0.0440(11) Uani 1 1 d .
H15 H 0.8132 0.7167 0.4709 0.053 Uiso 1 1 calc R
C16 C 0.6990(3) 0.7570(3) 0.4402(3) 0.0446(11) Uani 1 1 d .
H16 H 0.7239 0.8141 0.4876 0.054 Uiso 1 1 calc R
C17 C 0.7799(3) 0.5531(3) 0.3505(3) 0.0422(11) Uani 1 1 d .
C18 C 0.8966(3) 0.2856(3) 0.1630(3) 0.0453(12) Uani 1 1 d .
C19 C 0.9997(3) 0.2793(3) 0.1914(3) 0.0401(11) Uani 1 1 d .
C20 C 1.0476(3) 0.2386(3) 0.1345(3) 0.0536(13) Uani 1 1 d .
H20 H 1.0143 0.2111 0.0777 0.064 Uiso 1 1 calc R
C21 C 1.1453(3) 0.2381(3) 0.1609(3) 0.0535(13) Uani 1 1 d .
H21 H 1.1753 0.2087 0.1214 0.064 Uiso 1 1 calc R
C22 C 1.1982(3) 0.2802(3) 0.2442(3) 0.0416(11) Uani 1 1 d .
C23 C 1.1490(3) 0.3195(3) 0.3015(3) 0.0535(13) Uani 1 1 d .
H23 H 1.1818 0.3471 0.3584 0.064 Uiso 1 1 calc R
C24 C 1.0512(3) 0.3177(3) 0.2741(3) 0.0520(12) Uani 1 1 d .
H24 H 1.0191 0.3437 0.3136 0.062 Uiso 1 1 calc R
C25 C 1.3116(3) 0.2874(3) 0.2689(3) 0.0478(12) Uani 1 1 d .
C26 C 1.3832(4) 0.3699(4) 0.2519(5) 0.0783(19) Uani 1 1 d .
C27 C 1.3475(5) 0.3095(4) 0.3618(4) 0.0787(18) Uani 1 1 d .
C28 C 1.3190(3) 0.1936(3) 0.2185(3) 0.0439(11) Uani 1 1 d .
C29 C 1.2521(3) 0.1122(3) 0.2229(3) 0.0564(13) Uani 1 1 d .
H29 H 1.2025 0.1153 0.2536 0.068 Uiso 1 1 calc R
C30 C 1.2582(4) 0.0265(3) 0.1824(3) 0.0594(14) Uani 1 1 d .
H30 H 1.2150 -0.0267 0.1888 0.071 Uiso 1 1 calc R
C31 C 1.3260(3) 0.0171(3) 0.1329(3) 0.0491(12) Uani 1 1 d .
C32 C 1.3900(3) 0.0975(3) 0.1273(3) 0.0640(14) Uani 1 1 d .
H32 H 1.4360 0.0931 0.0933 0.077 Uiso 1 1 calc R
C33 C 1.3889(3) 0.1851(3) 0.1704(3) 0.0550(13) Uani 1 1 d .
H33 H 1.4358 0.2389 0.1669 0.066 Uiso 1 1 calc R
C34 C 1.3266(3) -0.0785(3) 0.0832(3) 0.0577(13) Uani 1 1 d .
C35 C 0.7638(3) 0.2812(3) 0.3832(3) 0.0405(11) Uani 1 1 d .
C36 C 0.6645(3) 0.2631(3) 0.3407(3) 0.0540(13) Uani 1 1 d .
H36 H 0.6545 0.3038 0.3181 0.065 Uiso 1 1 calc R
C37 C 0.5804(4) 0.1835(4) 0.3325(3) 0.0647(15) Uani 1 1 d .
H37 H 0.5130 0.1693 0.3028 0.078 Uiso 1 1 calc R
C38 C 0.5948(4) 0.1243(3) 0.3680(3) 0.0689(16) Uani 1 1 d .
H38 H 0.5363 0.0713 0.3619 0.083 Uiso 1 1 calc R
C39 C 0.6918(3) 0.1407(3) 0.4118(3) 0.0591(14) Uani 1 1 d .
H39 H 0.7009 0.1004 0.4353 0.071 Uiso 1 1 calc R
C40 C 0.7761(3) 0.2209(3) 0.4189(3) 0.0430(11) Uani 1 1 d .
C41 C 0.9284(3) 0.3373(3) 0.4444(3) 0.0448(11) Uani 1 1 d .
H41 H 1.0005 0.3761 0.4648 0.054 Uiso 1 1 calc R
C42 C 0.9347(3) 0.2207(3) 0.5052(3) 0.0472(12) Uani 1 1 d .
H42A H 0.8960 0.2083 0.5450 0.057 Uiso 1 1 calc R
H42B H 1.0058 0.2680 0.5364 0.057 Uiso 1 1 calc R
C43 C 0.9407(3) 0.1307(3) 0.4498(3) 0.0390(11) Uani 1 1 d .
C44 C 0.9012(3) 0.0496(3) 0.4626(3) 0.0451(11) Uani 1 1 d .
H44 H 0.8675 0.0498 0.5051 0.054 Uiso 1 1 calc R
C45 C 0.9102(3) -0.0327(3) 0.4136(3) 0.0452(12) Uani 1 1 d .
H45 H 0.8815 -0.0869 0.4236 0.054 Uiso 1 1 calc R
C46 C 0.9597(3) -0.0368(3) 0.3514(3) 0.0398(11) Uani 1 1 d .
C47 C 0.9984(3) 0.0457(3) 0.3377(3) 0.0561(13) Uani 1 1 d .
H47 H 1.0317 0.0457 0.2951 0.067 Uiso 1 1 calc R
C48 C 0.9882(3) 0.1273(3) 0.3863(3) 0.0547(13) Uani 1 1 d .
H48 H 1.0143 0.1811 0.3754 0.066 Uiso 1 1 calc R
C49 C 0.9745(3) -0.1228(3) 0.3004(3) 0.0404(11) Uani 1 1 d .
C50 C 0.8966(3) -0.2138(3) 0.2765(3) 0.0494(12) Uani 1 1 d .
H50 H 0.8346 -0.2212 0.2934 0.059 Uiso 1 1 calc R
C51 C 0.9106(3) -0.2930(3) 0.2279(3) 0.0534(13) Uani 1 1 d .
H51 H 0.8579 -0.3531 0.2131 0.064 Uiso 1 1 calc R
C52 C 1.0011(3) -0.2853(3) 0.2006(3) 0.0397(11) Uani 1 1 d .
C53 C 1.0776(3) -0.1957(3) 0.2244(3) 0.0512(13) Uani 1 1 d .
H53 H 1.1391 -0.1883 0.2066 0.061 Uiso 1 1 calc R
C54 C 1.0649(3) -0.1165(3) 0.2744(3) 0.0542(13) Uani 1 1 d .
H54 H 1.1193 -0.0567 0.2912 0.065 Uiso 1 1 calc R
C55 C 1.0218(3) -0.3703(3) 0.1511(3) 0.0510(12) Uani 1 1 d .
H55A H 1.0718 -0.3513 0.1202 0.061 Uiso 1 1 calc R
H55B H 1.0551 -0.3883 0.1900 0.061 Uiso 1 1 calc R
C57 C 0.8803(3) 0.5293(3) 0.0125(3) 0.0392(11) Uani 1 1 d .
C58 C 0.8001(3) 0.4388(3) -0.0201(3) 0.0386(11) Uani 1 1 d .
C59 C 0.7363(3) 0.3999(3) -0.1000(3) 0.0506(12) Uani 1 1 d .
H59 H 0.6815 0.3394 -0.1220 0.061 Uiso 1 1 calc R
C60 C 0.7558(4) 0.4525(4) -0.1459(3) 0.0596(13) Uani 1 1 d .
H60 H 0.7134 0.4278 -0.2000 0.072 Uiso 1 1 calc R
C61 C 0.8375(4) 0.5421(4) -0.1132(3) 0.0648(15) Uani 1 1 d .
H61 H 0.8496 0.5759 -0.1463 0.078 Uiso 1 1 calc R
C62 C 0.9014(4) 0.5827(3) -0.0336(3) 0.0554(13) Uani 1 1 d .
H62 H 0.9560 0.6432 -0.0117 0.067 Uiso 1 1 calc R
C63 C 0.4946(4) 0.3076(3) -0.0061(3) 0.0488(12) Uani 1 1 d .
C64 C 0.5410(4) 0.4011(4) 0.0520(3) 0.0607(14) Uani 1 1 d .
H64 H 0.6118 0.4289 0.0819 0.073 Uiso 1 1 calc R
C65 C 0.4784(4) 0.4522(4) 0.0643(3) 0.0740(16) Uani 1 1 d .
H65 H 0.5066 0.5151 0.1037 0.089 Uiso 1 1 calc R
C66 C 0.3732(5) 0.4093(5) 0.0177(4) 0.0852(19) Uani 1 1 d .
H66 H 0.3333 0.4455 0.0266 0.102 Uiso 1 1 calc R
C67 C 0.3252(4) 0.3165(4) -0.0406(4) 0.0752(17) Uani 1 1 d .
H67 H 0.2547 0.2888 -0.0710 0.090 Uiso 1 1 calc R
C68 C 0.3894(4) 0.2670(4) -0.0510(3) 0.0543(13) Uani 1 1 d .
C69 C 0.4586(3) 0.1632(3) -0.0869(3) 0.0549(13) Uani 1 1 d U
H69 H 0.4644 0.1058 -0.1136 0.066 Uiso 1 1 calc R
C70 C 0.2659(3) 0.1010(4) -0.1583(3) 0.0708(16) Uani 1 1 d .
H70A H 0.2761 0.0456 -0.1930 0.085 Uiso 1 1 calc R
H70B H 0.2381 0.1246 -0.1948 0.085 Uiso 1 1 calc R
C71 C 0.1864(3) 0.0717(3) -0.1110(3) 0.0567(13) Uani 1 1 d .
C72 C 0.1975(4) 0.0197(4) -0.0666(3) 0.0774(17) Uani 1 1 d .
H72 H 0.2544 0.0022 -0.0659 0.093 Uiso 1 1 calc R
C73 C 0.1259(4) -0.0066(4) -0.0235(3) 0.0747(17) Uani 1 1 d .
H73 H 0.1367 -0.0406 0.0066 0.090 Uiso 1 1 calc R
C74 C 0.0387(3) 0.0150(3) -0.0225(3) 0.0509(13) Uani 1 1 d .
C75 C 0.0278(3) 0.0672(3) -0.0676(3) 0.0579(13) Uani 1 1 d .
H75 H -0.0299 0.0834 -0.0693 0.069 Uiso 1 1 calc R
C76 C 0.1005(4) 0.0954(3) -0.1100(3) 0.0654(15) Uani 1 1 d .
H76 H 0.0913 0.1312 -0.1387 0.078 Uiso 1 1 calc R
Cd1 Cd 0.70103(2) 0.25160(2) 0.02305(2) 0.04330(10) Uani 1 1 d U
Cd2 Cd 0.90222(2) 0.45638(2) 0.34173(2) 0.04218(10) Uani 1 1 d U
F1 F 0.5203(2) 0.92352(17) 0.48373(18) 0.0811(9) Uani 1 1 d .
F2 F 0.68085(19) 0.94126(17) 0.48685(19) 0.0776(9) Uani 1 1 d .
F3 F 0.58566(18) 0.84997(17) 0.53657(17) 0.0644(7) Uani 1 1 d .
F4 F 0.5267(2) 0.90075(19) 0.3309(2) 0.0862(10) Uani 1 1 d .
F5 F 0.5024(2) 0.7631(2) 0.2453(2) 0.0741(9) Uani 1 1 d .
F6 F 0.65836(19) 0.86360(19) 0.31926(19) 0.0825(10) Uani 1 1 d .
F7 F 1.3643(3) 0.3519(2) 0.1723(3) 0.0999(12) Uani 1 1 d .
F8 F 1.3690(2) 0.44959(19) 0.2908(2) 0.1159(13) Uani 1 1 d .
F9 F 1.4855(2) 0.39090(19) 0.2805(2) 0.1164(13) Uani 1 1 d .
F10 F 1.3651(2) 0.3984(2) 0.4131(2) 0.1081(12) Uani 1 1 d .
F11 F 1.4377(2) 0.3004(2) 0.37877(19) 0.1153(12) Uani 1 1 d .
F12 F 1.2762(3) 0.2518(2) 0.38447(18) 0.0922(11) Uani 1 1 d .
N1 N 0.8617(3) 0.3536(2) 0.3993(2) 0.0441(9) Uani 1 1 d .
N2 N 0.8827(3) 0.2594(2) 0.4584(2) 0.0403(9) Uani 1 1 d .
N5 N 0.5381(3) 0.2403(2) -0.0311(2) 0.0490(10) Uani 1 1 d U
N6 N 0.3679(3) 0.1745(3) -0.1023(2) 0.0536(10) Uani 1 1 d .
O1 O 0.0314(2) 0.5640(2) 0.3077(2) 0.0629(10) Uani 1 1 d .
O2 O 0.0830(2) 0.5197(2) 0.40236(19) 0.0529(8) Uani 1 1 d .
O3 O 0.7591(2) 0.4847(2) 0.2831(2) 0.0569(9) Uani 1 1 d U
O4 O 0.8507(2) 0.5736(2) 0.4137(2) 0.0550(8) Uani 1 1 d .
O5 O 0.8617(2) 0.3323(2) 0.21687(19) 0.0592(9) Uani 1 1 d .
O6 O 0.8522(2) 0.2451(2) 0.0870(2) 0.0628(9) Uani 1 1 d .
O7 O 1.2762(2) -0.1472(2) 0.09861(19) 0.060 Uani 1 1 d .
O8 O 1.3711(2) -0.0865(2) 0.0257(2) 0.068 Uani 1 1 d .
O9 O 0.6578(2) 0.2860(2) 0.14902(18) 0.067 Uani 1 1 d .
H9A H 0.7150 0.3260 0.1863 0.081 Uiso 1 1 d R
H9B H 0.6408 0.2350 0.1564 0.081 Uiso 1 1 d R
O10 O 0.3754(5) 0.9352(4) 0.8698(5) 0.118(3) Uani 0.50 1 d P
H10A H 0.3674 0.9107 0.9050 0.177 Uiso 0.50 1 d PR
H10B H 0.4410 0.9622 0.8741 0.177 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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C56 N3 C57 106.5(4) . .
C56 N3 C55 126.3(4) . 1_565
C57 N3 C55 127.1(4) . 1_565
N4 C56 N3 113.4(4) . .
N4 C56 H56 123.3 . .
N3 C56 H56 123.3 . .
C56 N4 C58 105.0(3) . .
C56 N4 Cd1 126.5(3) . .
C58 N4 Cd1 128.2(3) . .
O2 C1 O1 123.0(4) . .
O2 C1 C2 118.6(4) . .
O1 C1 C2 118.3(4) . .
O2 C1 Cd2 60.7(2) . 1_455
O1 C1 Cd2 62.3(2) . 1_455
C2 C1 Cd2 178.6(3) . 1_455
C7 C2 C3 118.2(4) . .
C7 C2 C1 121.0(4) . .
C3 C2 C1 120.8(4) . .
C4 C3 C2 120.8(4) . .
C4 C3 H3 119.6 . .
C2 C3 H3 119.6 . .
C3 C4 C5 120.7(4) . .
C3 C4 H4 119.6 . .
C5 C4 H4 119.6 . .
C6 C5 C4 118.3(4) . .
C6 C5 C8 119.2(4) . .
C4 C5 C8 122.4(4) . .
C5 C6 C7 121.1(4) . .
C5 C6 H6 119.5 . .
C7 C6 H6 119.5 . .
C2 C7 C6 120.8(4) . .
C2 C7 H7 119.6 . .
C6 C7 H7 119.6 . .
C9 C8 C10 108.2(4) . .
C9 C8 C11 112.3(3) . .
C10 C8 C11 106.7(4) . .
C9 C8 C5 105.6(4) . .
C10 C8 C5 112.4(4) . .
C11 C8 C5 111.7(3) . .
F3 C9 F1 105.9(4) . .
F3 C9 F2 106.7(4) . .
F1 C9 F2 106.4(4) . .
F3 C9 C8 112.1(4) . .
F1 C9 C8 112.3(4) . .
F2 C9 C8 113.1(4) . .
F5 C10 F4 106.1(4) . .
F5 C10 F6 106.5(4) . .
F4 C10 F6 106.0(4) . .
F5 C10 C8 112.0(4) . .
F4 C10 C8 114.6(4) . .
F6 C10 C8 111.2(4) . .
C12 C11 C16 118.2(4) . .
C12 C11 C8 118.5(4) . .
C16 C11 C8 123.3(4) . .
C11 C12 C13 120.9(4) . .
C11 C12 H12 119.5 . .
C13 C12 H12 119.5 . .
C14 C13 C12 120.8(4) . .
C14 C13 H13 119.6 . .
C12 C13 H13 119.6 . .
C15 C14 C13 118.0(4) . .
C15 C14 C17 120.4(4) . .
C13 C14 C17 121.6(4) . .
C14 C15 C16 121.7(4) . .
C14 C15 H15 119.2 . .
C16 C15 H15 119.2 . .
C11 C16 C15 120.2(4) . .
C11 C16 H16 119.9 . .
C15 C16 H16 119.9 . .
O3 C17 O4 122.5(4) . .
O3 C17 C14 120.1(4) . .
O4 C17 C14 117.3(4) . .
O3 C17 Cd2 63.7(2) . .
O4 C17 Cd2 59.0(2) . .
C14 C17 Cd2 174.8(3) . .
O6 C18 O5 123.8(4) . .
O6 C18 C19 117.5(4) . .
O5 C18 C19 118.7(4) . .
C24 C19 C20 117.2(4) . .
C24 C19 C18 121.5(4) . .
C20 C19 C18 121.1(4) . .
C19 C20 C21 120.9(4) . .
C19 C20 H20 119.6 . .
C21 C20 H20 119.6 . .
C22 C21 C20 121.2(4) . .
C22 C21 H21 119.4 . .
C20 C21 H21 119.4 . .
C21 C22 C23 117.8(4) . .
C21 C22 C25 118.8(4) . .
C23 C22 C25 123.2(4) . .
C24 C23 C22 120.0(4) . .
C24 C23 H23 120.0 . .
C22 C23 H23 120.0 . .
C19 C24 C23 122.8(4) . .
C19 C24 H24 118.6 . .
C23 C24 H24 118.6 . .
C28 C25 C26 111.8(4) . .
C28 C25 C27 107.2(4) . .
C26 C25 C27 109.1(5) . .
C28 C25 C22 110.8(4) . .
C26 C25 C22 105.9(4) . .
C27 C25 C22 112.1(4) . .
F7 C26 F9 108.3(5) . .
F7 C26 F8 106.6(5) . .
F9 C26 F8 106.4(5) . .
F7 C26 C25 112.6(5) . .
F9 C26 C25 111.5(5) . .
F8 C26 C25 111.1(5) . .
F12 C27 F11 107.7(5) . .
F12 C27 F10 106.4(5) . .
F11 C27 F10 106.0(5) . .
F12 C27 C25 111.9(5) . .
F11 C27 C25 111.0(5) . .
F10 C27 C25 113.4(5) . .
C33 C28 C29 117.8(4) . .
C33 C28 C25 124.6(4) . .
C29 C28 C25 117.6(4) . .
C30 C29 C28 120.5(4) . .
C30 C29 H29 119.7 . .
C28 C29 H29 119.7 . .
C31 C30 C29 122.0(4) . .
C31 C30 H30 119.0 . .
C29 C30 H30 119.0 . .
C32 C31 C30 117.0(4) . .
C32 C31 C34 121.1(5) . .
C30 C31 C34 121.9(4) . .
C31 C32 C33 122.1(5) . .
C31 C32 H32 119.0 . .
C33 C32 H32 119.0 . .
C28 C33 C32 120.5(4) . .
C28 C33 H33 119.7 . .
C32 C33 H33 119.7 . .
O8 C34 O7 123.1(4) . .
O8 C34 C31 118.8(4) . .
O7 C34 C31 118.0(5) . .
O8 C34 Cd1 60.7(2) . 2_755
O7 C34 Cd1 62.7(2) . 2_755
C31 C34 Cd1 170.2(3) . 2_755
C36 C35 N1 131.0(4) . .
C36 C35 C40 119.6(4) . .
N1 C35 C40 109.4(4) . .
C37 C36 C35 118.6(4) . .
C37 C36 H36 120.7 . .
C35 C36 H36 120.7 . .
C36 C37 C38 120.7(4) . .
C36 C37 H37 119.7 . .
C38 C37 H37 119.7 . .
C39 C38 C37 122.5(4) . .
C39 C38 H38 118.8 . .
C37 C38 H38 118.8 . .
C38 C39 C40 116.1(4) . .
C38 C39 H39 122.0 . .
C40 C39 H39 122.0 . .
N2 C40 C39 131.9(4) . .
N2 C40 C35 105.6(4) . .
C39 C40 C35 122.5(4) . .
N1 C41 N2 113.6(4) . .
N1 C41 H41 123.2 . .
N2 C41 H41 123.2 . .
N2 C42 C43 112.8(4) . .
N2 C42 H42A 109.0 . .
C43 C42 H42A 109.0 . .
N2 C42 H42B 109.0 . .
C43 C42 H42B 109.0 . .
H42A C42 H42B 107.8 . .
C48 C43 C44 117.7(4) . .
C48 C43 C42 121.2(4) . .
C44 C43 C42 121.1(4) . .
C43 C44 C45 121.3(4) . .
C43 C44 H44 119.4 . .
C45 C44 H44 119.4 . .
C46 C45 C44 121.9(4) . .
C46 C45 H45 119.0 . .
C44 C45 H45 119.0 . .
C45 C46 C47 116.5(4) . .
C45 C46 C49 123.0(4) . .
C47 C46 C49 120.4(4) . .
C48 C47 C46 121.2(4) . .
C48 C47 H47 119.4 . .
C46 C47 H47 119.4 . .
C43 C48 C47 121.3(4) . .
C43 C48 H48 119.3 . .
C47 C48 H48 119.3 . .
C54 C49 C50 117.0(4) . .
C54 C49 C46 121.8(4) . .
C50 C49 C46 121.2(4) . .
C51 C50 C49 120.6(4) . .
C51 C50 H50 119.7 . .
C49 C50 H50 119.7 . .
C50 C51 C52 121.6(4) . .
C50 C51 H51 119.2 . .
C52 C51 H51 119.2 . .
C53 C52 C51 117.6(4) . .
C53 C52 C55 119.1(4) . .
C51 C52 C55 123.1(4) . .
C52 C53 C54 120.9(4) . .
C52 C53 H53 119.6 . .
C54 C53 H53 119.6 . .
C49 C54 C53 122.2(4) . .
C49 C54 H54 118.9 . .
C53 C54 H54 118.9 . .
N3 C55 C52 115.6(3) 1_545 .
N3 C55 H55A 108.4 1_545 .
C52 C55 H55A 108.4 . .
N3 C55 H55B 108.4 1_545 .
C52 C55 H55B 108.4 . .
H55A C55 H55B 107.4 . .
C62 C57 N3 132.3(4) . .
C62 C57 C58 122.0(4) . .
N3 C57 C58 105.7(4) . .
C59 C58 C57 120.5(4) . .
C59 C58 N4 130.1(4) . .
C57 C58 N4 109.4(4) . .
C60 C59 C58 118.0(4) . .
C60 C59 H59 121.0 . .
C58 C59 H59 121.0 . .
C59 C60 C61 120.9(5) . .
C59 C60 H60 119.5 . .
C61 C60 H60 119.5 . .
C62 C61 C60 122.1(5) . .
C62 C61 H61 119.0 . .
C60 C61 H61 119.0 . .
C61 C62 C57 116.5(4) . .
C61 C62 H62 121.7 . .
C57 C62 H62 121.7 . .
C64 C63 C68 120.8(5) . .
C64 C63 N5 129.8(4) . .
C68 C63 N5 109.3(4) . .
C63 C64 C65 117.5(5) . .
C63 C64 H64 121.2 . .
C65 C64 H64 121.2 . .
C64 C65 C66 120.0(5) . .
C64 C65 H65 120.0 . .
C66 C65 H65 120.0 . .
C67 C66 C65 123.6(5) . .
C67 C66 H66 118.2 . .
C65 C66 H66 118.2 . .
C66 C67 C68 115.1(5) . .
C66 C67 H67 122.4 . .
C68 C67 H67 122.4 . .
N6 C68 C67 130.8(5) . .
N6 C68 C63 106.3(4) . .
C67 C68 C63 122.9(5) . .
N5 C69 N6 114.2(4) . .
N5 C69 H69 122.9 . .
N6 C69 H69 122.9 . .
N6 C70 C71 112.1(4) . .
N6 C70 H70A 109.2 . .
C71 C70 H70A 109.2 . .
N6 C70 H70B 109.2 . .
C71 C70 H70B 109.2 . .
H70A C70 H70B 107.9 . .
C76 C71 C72 117.2(5) . .
C76 C71 C70 122.1(4) . .
C72 C71 C70 120.7(5) . .
C73 C72 C71 120.8(5) . .
C73 C72 H72 119.6 . .
C71 C72 H72 119.6 . .
C72 C73 C74 123.1(4) . .
C72 C73 H73 118.4 . .
C74 C73 H73 118.4 . .
C73 C74 C75 115.7(4) . .
C73 C74 C74 122.7(5) . 2
C75 C74 C74 121.6(5) . 2
C76 C75 C74 121.6(4) . .
C76 C75 H75 119.2 . .
C74 C75 H75 119.2 . .
C71 C76 C75 121.6(4) . .
C71 C76 H76 119.2 . .
C75 C76 H76 119.2 . .
N4 Cd1 N5 99.15(12) . .
N4 Cd1 O9 99.81(12) . .
N5 Cd1 O9 86.02(11) . .
N4 Cd1 O8 161.27(12) . 2_755
N5 Cd1 O8 88.25(11) . 2_755
O9 Cd1 O8 97.84(11) . 2_755
N4 Cd1 O6 89.36(11) . .
N5 Cd1 O6 170.39(11) . .
O9 Cd1 O6 88.14(10) . .
O8 Cd1 O6 84.99(11) 2_755 .
N4 Cd1 O7 105.99(12) . 2_755
N5 Cd1 O7 99.32(12) . 2_755
O9 Cd1 O7 152.36(10) . 2_755
O8 Cd1 O7 55.59(10) 2_755 2_755
O6 Cd1 O7 82.46(10) . 2_755
N4 Cd1 C34 133.61(14) . 2_755
N5 Cd1 C34 95.80(13) . 2_755
O9 Cd1 C34 124.94(13) . 2_755
O8 Cd1 C34 27.77(11) 2_755 2_755
O6 Cd1 C34 81.32(12) . 2_755
O7 Cd1 C34 27.90(11) 2_755 2_755
N1 Cd2 O5 88.46(12) . .
N1 Cd2 O4 105.48(11) . .
O5 Cd2 O4 143.09(10) . .
N1 Cd2 O2 94.45(11) . 1_655
O5 Cd2 O2 108.79(10) . 1_655
O4 Cd2 O2 104.06(10) . 1_655
N1 Cd2 O1 149.14(11) . 1_655
O5 Cd2 O1 93.71(11) . 1_655
O4 Cd2 O1 91.03(10) . 1_655
O2 Cd2 O1 55.76(10) 1_655 1_655
N1 Cd2 O3 116.69(11) . .
O5 Cd2 O3 87.56(10) . .
O4 Cd2 O3 55.58(10) . .
O2 Cd2 O3 145.55(10) 1_655 .
O1 Cd2 O3 94.16(10) 1_655 .
N1 Cd2 C1 121.97(14) . 1_655
O5 Cd2 C1 102.89(12) . 1_655
O4 Cd2 C1 98.26(12) . 1_655
O2 Cd2 C1 27.83(11) 1_655 1_655
O1 Cd2 C1 27.92(11) 1_655 1_655
O3 Cd2 C1 120.45(13) . 1_655
N1 Cd2 C17 114.94(12) . .
O5 Cd2 C17 115.07(13) . .
O4 Cd2 C17 28.10(11) . .
O2 Cd2 C17 126.69(12) 1_655 .
O1 Cd2 C17 91.92(11) 1_655 .
O3 Cd2 C17 27.51(11) . .
C1 Cd2 C17 110.76(13) 1_655 .
C41 N1 C35 104.8(3) . .
C41 N1 Cd2 126.7(3) . .
C35 N1 Cd2 127.6(3) . .
C41 N2 C40 106.6(3) . .
C41 N2 C42 127.4(3) . .
C40 N2 C42 126.0(3) . .
C69 N5 C63 103.9(4) . .
C69 N5 Cd1 126.6(3) . .
C63 N5 Cd1 129.0(3) . .
C69 N6 C68 106.1(4) . .
C69 N6 C70 126.6(4) . .
C68 N6 C70 127.1(4) . .
C1 O1 Cd2 89.8(3) . 1_455
C1 O2 Cd2 91.4(3) . 1_455
C17 O3 Cd2 88.8(3) . .
C17 O4 Cd2 92.9(3) . .
C18 O5 Cd2 146.4(3) . .
C18 O6 Cd1 125.7(3) . .
C34 O7 Cd1 89.4(3) . 2_755
C34 O8 Cd1 91.6(3) . 2_755
Cd1 O9 H9A 106.2 . .
Cd1 O9 H9B 105.8 . .
H9A O9 H9B 106.3 . .
H10A O10 H10B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N3 C56 1.351(4) .
N3 C57 1.380(5) .
N3 C55 1.463(5) 1_565
C56 N4 1.301(5) .
C56 H56 0.9300 .
N4 C58 1.391(5) .
N4 Cd1 2.260(3) .
C1 O2 1.243(5) .
C1 O1 1.247(5) .
C1 C2 1.519(5) .
C1 Cd2 2.662(4) 1_455
C2 C7 1.369(5) .
C2 C3 1.381(5) .
C3 C4 1.375(5) .
C3 H3 0.9300 .
C4 C5 1.377(5) .
C4 H4 0.9300 .
C5 C6 1.366(5) .
C5 C8 1.544(5) .
C6 C7 1.379(5) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.533(6) .
C8 C10 1.534(6) .
C8 C11 1.544(5) .
C9 F3 1.328(5) .
C9 F1 1.331(4) .
C9 F2 1.350(5) .
C10 F5 1.325(5) .
C10 F4 1.326(5) .
C10 F6 1.342(5) .
C11 C12 1.378(5) .
C11 C16 1.380(5) .
C12 C13 1.387(5) .
C12 H12 0.9300 .
C13 C14 1.373(5) .
C13 H13 0.9300 .
C14 C15 1.371(5) .
C14 C17 1.498(5) .
C15 C16 1.384(5) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 O3 1.237(5) .
C17 O4 1.263(5) .
C17 Cd2 2.677(4) .
C18 O6 1.240(5) .
C18 O5 1.257(5) .
C18 C19 1.516(5) .
C19 C24 1.365(5) .
C19 C20 1.375(5) .
C20 C21 1.391(5) .
C20 H20 0.9300 .
C21 C22 1.374(5) .
C21 H21 0.9300 .
C22 C23 1.384(5) .
C22 C25 1.542(5) .
C23 C24 1.379(5) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 C28 1.532(5) .
C25 C26 1.533(6) .
C25 C27 1.536(7) .
C26 F7 1.309(6) .
C26 F9 1.337(6) .
C26 F8 1.342(6) .
C27 F12 1.326(6) .
C27 F11 1.328(5) .
C27 F10 1.338(6) .
C28 C33 1.374(5) .
C28 C29 1.379(5) .
C29 C30 1.374(5) .
C29 H29 0.9300 .
C30 C31 1.369(6) .
C30 H30 0.9300 .
C31 C32 1.363(5) .
C31 C34 1.510(6) .
C32 C33 1.379(5) .
C32 H32 0.9300 .
C33 H33 0.9300 .
C34 O8 1.243(5) .
C34 O7 1.248(5) .
C34 Cd1 2.667(5) 2_755
C35 C36 1.376(5) .
C35 N1 1.388(5) .
C35 C40 1.391(5) .
C36 C37 1.374(5) .
C36 H36 0.9300 .
C37 C38 1.382(5) .
C37 H37 0.9300 .
C38 C39 1.366(5) .
C38 H38 0.9300 .
C39 C40 1.388(5) .
C39 H39 0.9300 .
C40 N2 1.382(4) .
C41 N1 1.313(4) .
C41 N2 1.344(4) .
C41 H41 0.9300 .
C42 N2 1.468(4) .
C42 C43 1.497(5) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 C48 1.363(5) .
C43 C44 1.366(5) .
C44 C45 1.384(5) .
C44 H44 0.9300 .
C45 C46 1.358(5) .
C45 H45 0.9300 .
C46 C47 1.395(5) .
C46 C49 1.484(5) .
C47 C48 1.380(5) .
C47 H47 0.9300 .
C48 H48 0.9300 .
C49 C54 1.372(5) .
C49 C50 1.392(5) .
C50 C51 1.376(5) .
C50 H50 0.9300 .
C51 C52 1.383(5) .
C51 H51 0.9300 .
C52 C53 1.368(5) .
C52 C55 1.508(5) .
C53 C54 1.376(5) .
C53 H53 0.9300 .
C54 H54 0.9300 .
C55 N3 1.463(5) 1_545
C55 H55A 0.9700 .
C55 H55B 0.9700 .
C57 C62 1.379(5) .
C57 C58 1.382(5) .
C58 C59 1.376(5) .
C59 C60 1.366(5) .
C59 H59 0.9300 .
C60 C61 1.382(6) .
C60 H60 0.9300 .
C61 C62 1.370(6) .
C61 H61 0.9300 .
C62 H62 0.9300 .
C63 C64 1.380(6) .
C63 C68 1.387(5) .
C63 N5 1.400(5) .
C64 C65 1.387(6) .
C64 H64 0.9300 .
C65 C66 1.393(6) .
C65 H65 0.9300 .
C66 C67 1.372(7) .
C66 H66 0.9300 .
C67 C68 1.385(6) .
C67 H67 0.9300 .
C68 N6 1.373(5) .
C69 N5 1.315(5) .
C69 N6 1.349(5) .
C69 H69 0.9300 .
C70 N6 1.461(5) .
C70 C71 1.513(6) .
C70 H70A 0.9700 .
C70 H70B 0.9700 .
C71 C76 1.377(6) .
C71 C72 1.380(6) .
C72 C73 1.369(6) .
C72 H72 0.9300 .
C73 C74 1.376(5) .
C73 H73 0.9300 .
C74 C75 1.390(5) .
C74 C74 1.467(8) 2
C75 C76 1.378(5) .
C75 H75 0.9300 .
C76 H76 0.9300 .
Cd1 N5 2.279(3) .
Cd1 O9 2.304(3) .
Cd1 O8 2.326(3) 2_755
Cd1 O6 2.328(3) .
Cd1 O7 2.371(3) 2_755
Cd1 C34 2.667(5) 2_755
Cd2 N1 2.211(3) .
Cd2 O5 2.267(3) .
Cd2 O4 2.297(3) .
Cd2 O2 2.323(3) 1_655
Cd2 O1 2.357(3) 1_655
Cd2 O3 2.400(3) .
Cd2 C1 2.662(4) 1_655
O1 Cd2 2.357(3) 1_455
O2 Cd2 2.323(3) 1_455
O7 Cd1 2.371(3) 2_755
O8 Cd1 2.326(3) 2_755
O9 H9A 0.8500 .
O9 H9B 0.8499 .
O10 H10A 0.8499 .
O10 H10B 0.8500 .
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
C57 N3 C56 N4 -0.4(5) . .
C55 N3 C56 N4 -176.5(4) 1_565 .
N3 C56 N4 C58 0.2(5) . .
N3 C56 N4 Cd1 174.3(2) . .
O2 C1 C2 C7 17.3(6) . .
O1 C1 C2 C7 -160.5(4) . .
Cd2 C1 C2 C7 -44(15) 1_455 .
O2 C1 C2 C3 -162.8(4) . .
O1 C1 C2 C3 19.4(6) . .
Cd2 C1 C2 C3 136(15) 1_455 .
C7 C2 C3 C4 2.3(6) . .
C1 C2 C3 C4 -177.6(4) . .
C2 C3 C4 C5 1.4(7) . .
C3 C4 C5 C6 -3.3(6) . .
C3 C4 C5 C8 -179.4(4) . .
C4 C5 C6 C7 1.6(7) . .
C8 C5 C6 C7 177.8(4) . .
C3 C2 C7 C6 -4.0(7) . .
C1 C2 C7 C6 175.9(4) . .
C5 C6 C7 C2 2.1(7) . .
C6 C5 C8 C9 -88.7(5) . .
C4 C5 C8 C9 87.4(5) . .
C6 C5 C8 C10 153.6(4) . .
C4 C5 C8 C10 -30.3(6) . .
C6 C5 C8 C11 33.7(6) . .
C4 C5 C8 C11 -150.2(4) . .
C10 C8 C9 F3 -172.3(3) . .
C11 C8 C9 F3 -54.8(5) . .
C5 C8 C9 F3 67.1(4) . .
C10 C8 C9 F1 68.6(5) . .
C11 C8 C9 F1 -173.9(4) . .
C5 C8 C9 F1 -51.9(5) . .
C10 C8 C9 F2 -51.8(5) . .
C11 C8 C9 F2 65.8(5) . .
C5 C8 C9 F2 -172.3(3) . .
C9 C8 C10 F5 -165.0(4) . .
C11 C8 C10 F5 74.0(5) . .
C5 C8 C10 F5 -48.8(5) . .
C9 C8 C10 F4 -44.1(5) . .
C11 C8 C10 F4 -165.2(4) . .
C5 C8 C10 F4 72.1(5) . .
C9 C8 C10 F6 76.0(5) . .
C11 C8 C10 F6 -45.0(5) . .
C5 C8 C10 F6 -167.8(4) . .
C9 C8 C11 C12 174.2(4) . .
C10 C8 C11 C12 -67.4(5) . .
C5 C8 C11 C12 55.7(5) . .
C9 C8 C11 C16 -7.1(6) . .
C10 C8 C11 C16 111.3(5) . .
C5 C8 C11 C16 -125.5(4) . .
C16 C11 C12 C13 0.1(6) . .
C8 C11 C12 C13 178.9(3) . .
C11 C12 C13 C14 2.2(6) . .
C12 C13 C14 C15 -2.6(6) . .
C12 C13 C14 C17 177.4(4) . .
C13 C14 C15 C16 0.8(6) . .
C17 C14 C15 C16 -179.3(4) . .
C12 C11 C16 C15 -1.9(6) . .
C8 C11 C16 C15 179.4(3) . .
C14 C15 C16 C11 1.5(6) . .
C15 C14 C17 O3 -170.3(4) . .
C13 C14 C17 O3 9.7(6) . .
C15 C14 C17 O4 9.7(6) . .
C13 C14 C17 O4 -170.3(4) . .
C15 C14 C17 Cd2 -33(4) . .
C13 C14 C17 Cd2 147(3) . .
O6 C18 C19 C24 -176.8(4) . .
O5 C18 C19 C24 4.2(6) . .
O6 C18 C19 C20 6.5(6) . .
O5 C18 C19 C20 -172.5(4) . .
C24 C19 C20 C21 -0.8(6) . .
C18 C19 C20 C21 176.1(4) . .
C19 C20 C21 C22 -1.7(7) . .
C20 C21 C22 C23 2.8(6) . .
C20 C21 C22 C25 -173.1(4) . .
C21 C22 C23 C24 -1.6(6) . .
C25 C22 C23 C24 174.1(4) . .
C20 C19 C24 C23 2.1(6) . .
C18 C19 C24 C23 -174.8(4) . .
C22 C23 C24 C19 -0.9(7) . .
C21 C22 C25 C28 -44.2(5) . .
C23 C22 C25 C28 140.1(4) . .
C21 C22 C25 C26 77.2(5) . .
C23 C22 C25 C26 -98.4(5) . .
C21 C22 C25 C27 -163.9(4) . .
C23 C22 C25 C27 20.4(6) . .
C28 C25 C26 F7 55.1(6) . .
C27 C25 C26 F7 173.5(4) . .
C22 C25 C26 F7 -65.6(5) . .
C28 C25 C26 F9 -66.9(6) . .
C27 C25 C26 F9 51.6(6) . .
C22 C25 C26 F9 172.4(4) . .
C28 C25 C26 F8 174.6(5) . .
C27 C25 C26 F8 -67.0(6) . .
C22 C25 C26 F8 53.8(6) . .
C28 C25 C27 F12 -72.2(5) . .
C26 C25 C27 F12 166.6(4) . .
C22 C25 C27 F12 49.6(5) . .
C28 C25 C27 F11 48.2(6) . .
C26 C25 C27 F11 -73.1(6) . .
C22 C25 C27 F11 170.0(4) . .
C28 C25 C27 F10 167.4(4) . .
C26 C25 C27 F10 46.2(6) . .
C22 C25 C27 F10 -70.8(6) . .
C26 C25 C28 C33 6.4(7) . .
C27 C25 C28 C33 -113.1(5) . .
C22 C25 C28 C33 124.2(5) . .
C26 C25 C28 C29 -174.9(4) . .
C27 C25 C28 C29 65.6(5) . .
C22 C25 C28 C29 -57.1(5) . .
C33 C28 C29 C30 1.9(7) . .
C25 C28 C29 C30 -176.9(4) . .
C28 C29 C30 C31 -3.5(7) . .
C29 C30 C31 C32 1.9(7) . .
C29 C30 C31 C34 -175.3(4) . .
C30 C31 C32 C33 1.1(7) . .
C34 C31 C32 C33 178.3(4) . .
C29 C28 C33 C32 1.1(7) . .
C25 C28 C33 C32 179.7(4) . .
C31 C32 C33 C28 -2.6(7) . .
C32 C31 C34 O8 -13.2(7) . .
C30 C31 C34 O8 163.8(4) . .
C32 C31 C34 O7 171.3(4) . .
C30 C31 C34 O7 -11.6(7) . .
C32 C31 C34 Cd1 -97(2) . 2_755
C30 C31 C34 Cd1 80(2) . 2_755
N1 C35 C36 C37 178.4(4) . .
C40 C35 C36 C37 -2.2(7) . .
C35 C36 C37 C38 1.7(7) . .
C36 C37 C38 C39 -0.6(8) . .
C37 C38 C39 C40 0.1(8) . .
C38 C39 C40 N2 179.3(5) . .
C38 C39 C40 C35 -0.7(7) . .
C36 C35 C40 N2 -178.2(4) . .
N1 C35 C40 N2 1.3(5) . .
C36 C35 C40 C39 1.8(7) . .
N1 C35 C40 C39 -178.7(4) . .
N2 C42 C43 C48 56.7(5) . .
N2 C42 C43 C44 -125.0(4) . .
C48 C43 C44 C45 0.9(6) . .
C42 C43 C44 C45 -177.5(4) . .
C43 C44 C45 C46 0.9(7) . .
C44 C45 C46 C47 -1.8(6) . .
C44 C45 C46 C49 177.3(4) . .
C45 C46 C47 C48 1.2(6) . .
C49 C46 C47 C48 -178.0(4) . .
C44 C43 C48 C47 -1.5(7) . .
C42 C43 C48 C47 176.8(4) . .
C46 C47 C48 C43 0.5(7) . .
C45 C46 C49 C54 -142.9(4) . .
C47 C46 C49 C54 36.2(6) . .
C45 C46 C49 C50 37.3(6) . .
C47 C46 C49 C50 -143.5(4) . .
C54 C49 C50 C51 -0.9(7) . .
C46 C49 C50 C51 178.9(4) . .
C49 C50 C51 C52 -0.7(7) . .
C50 C51 C52 C53 0.8(7) . .
C50 C51 C52 C55 176.8(4) . .
C51 C52 C53 C54 0.6(7) . .
C55 C52 C53 C54 -175.5(4) . .
C50 C49 C54 C53 2.3(7) . .
C46 C49 C54 C53 -177.5(4) . .
C52 C53 C54 C49 -2.2(7) . .
C53 C52 C55 N3 -148.8(4) . 1_545
C51 C52 C55 N3 35.3(6) . 1_545
C56 N3 C57 C62 -177.1(4) . .
C55 N3 C57 C62 -1.1(7) 1_565 .
C56 N3 C57 C58 0.5(4) . .
C55 N3 C57 C58 176.5(4) 1_565 .
C62 C57 C58 C59 -1.7(6) . .
N3 C57 C58 C59 -179.5(4) . .
C62 C57 C58 N4 177.5(4) . .
N3 C57 C58 N4 -0.4(4) . .
C56 N4 C58 C59 179.2(4) . .
Cd1 N4 C58 C59 5.2(6) . .
C56 N4 C58 C57 0.1(5) . .
Cd1 N4 C58 C57 -173.8(3) . .
C57 C58 C59 C60 1.0(6) . .
N4 C58 C59 C60 -177.9(4) . .
C58 C59 C60 C61 0.3(7) . .
C59 C60 C61 C62 -1.0(7) . .
C60 C61 C62 C57 0.4(7) . .
N3 C57 C62 C61 178.2(4) . .
C58 C57 C62 C61 1.0(6) . .
C68 C63 C64 C65 0.6(7) . .
N5 C63 C64 C65 179.9(4) . .
C63 C64 C65 C66 -1.1(7) . .
C64 C65 C66 C67 1.0(8) . .
C65 C66 C67 C68 -0.4(8) . .
C66 C67 C68 N6 179.3(5) . .
C66 C67 C68 C63 -0.1(7) . .
C64 C63 C68 N6 -179.6(4) . .
N5 C63 C68 N6 1.0(5) . .
C64 C63 C68 C67 -0.1(7) . .
N5 C63 C68 C67 -179.5(4) . .
N6 C70 C71 C76 109.1(5) . .
N6 C70 C71 C72 -70.9(6) . .
C76 C71 C72 C73 -0.2(8) . .
C70 C71 C72 C73 179.8(5) . .
C71 C72 C73 C74 1.2(9) . .
C72 C73 C74 C75 -0.9(8) . .
C72 C73 C74 C74 178.8(6) . 2
C73 C74 C75 C76 -0.3(7) . .
C74 C74 C75 C76 -180.0(5) 2 .
C72 C71 C76 C75 -0.9(7) . .
C70 C71 C76 C75 179.1(4) . .
C74 C75 C76 C71 1.2(7) . .
C56 N4 Cd1 N5 136.3(3) . .
C58 N4 Cd1 N5 -50.9(3) . .
C56 N4 Cd1 O9 48.8(4) . .
C58 N4 Cd1 O9 -138.4(3) . .
C56 N4 Cd1 O8 -111.5(5) . 2_755
C58 N4 Cd1 O8 61.3(5) . 2_755
C56 N4 Cd1 O6 -39.2(3) . .
C58 N4 Cd1 O6 133.6(3) . .
C56 N4 Cd1 O7 -121.2(3) . 2_755
C58 N4 Cd1 O7 51.6(3) . 2_755
C56 N4 Cd1 C34 -116.6(4) . 2_755
C58 N4 Cd1 C34 56.2(4) . 2_755
O3 C17 Cd2 N1 -100.3(3) . .
O4 C17 Cd2 N1 75.8(3) . .
C14 C17 Cd2 N1 121(3) . .
O3 C17 Cd2 O5 0.3(3) . .
O4 C17 Cd2 O5 176.4(2) . .
C14 C17 Cd2 O5 -139(3) . .
O3 C17 Cd2 O4 -176.1(4) . .
C14 C17 Cd2 O4 45(3) . .
O3 C17 Cd2 O2 142.7(2) . 1_655
O4 C17 Cd2 O2 -41.2(3) . 1_655
C14 C17 Cd2 O2 4(4) . 1_655
O3 C17 Cd2 O1 95.3(3) . 1_655
O4 C17 Cd2 O1 -88.6(2) . 1_655
C14 C17 Cd2 O1 -44(3) . 1_655
O4 C17 Cd2 O3 176.1(4) . .
C14 C17 Cd2 O3 -139(4) . .
O3 C17 Cd2 C1 116.5(3) . 1_655
O4 C17 Cd2 C1 -67.4(3) . 1_655
C14 C17 Cd2 C1 -23(4) . 1_655
N2 C41 N1 C35 0.9(5) . .
N2 C41 N1 Cd2 -168.4(3) . .
C36 C35 N1 C41 178.1(5) . .
C40 C35 N1 C41 -1.4(5) . .
C36 C35 N1 Cd2 -12.7(7) . .
C40 C35 N1 Cd2 167.8(3) . .
O5 Cd2 N1 C41 103.5(4) . .
O4 Cd2 N1 C41 -111.2(4) . .
O2 Cd2 N1 C41 -5.3(4) 1_655 .
O1 Cd2 N1 C41 8.8(5) 1_655 .
O3 Cd2 N1 C41 -170.0(3) . .
C1 Cd2 N1 C41 -0.8(4) 1_655 .
C17 Cd2 N1 C41 -139.5(3) . .
O5 Cd2 N1 C35 -63.5(3) . .
O4 Cd2 N1 C35 81.9(3) . .
O2 Cd2 N1 C35 -172.2(3) 1_655 .
O1 Cd2 N1 C35 -158.2(3) 1_655 .
O3 Cd2 N1 C35 23.0(4) . .
C1 Cd2 N1 C35 -167.7(3) 1_655 .
C17 Cd2 N1 C35 53.6(4) . .
N1 C41 N2 C40 -0.1(5) . .
N1 C41 N2 C42 179.0(4) . .
C39 C40 N2 C41 179.3(5) . .
C35 C40 N2 C41 -0.8(5) . .
C39 C40 N2 C42 0.2(7) . .
C35 C40 N2 C42 -179.9(4) . .
C43 C42 N2 C41 -107.9(5) . .
C43 C42 N2 C40 71.0(5) . .
N6 C69 N5 C63 1.5(5) . .
N6 C69 N5 Cd1 174.1(3) . .
C64 C63 N5 C69 179.1(5) . .
C68 C63 N5 C69 -1.5(5) . .
C64 C63 N5 Cd1 6.8(7) . .
C68 C63 N5 Cd1 -173.9(3) . .
N4 Cd1 N5 C69 145.6(4) . .
O9 Cd1 N5 C69 -115.1(4) . .
O8 Cd1 N5 C69 -17.1(4) 2_755 .
O6 Cd1 N5 C69 -62.4(9) . .
O7 Cd1 N5 C69 37.6(4) 2_755 .
C34 Cd1 N5 C69 9.6(4) 2_755 .
N4 Cd1 N5 C63 -43.7(4) . .
O9 Cd1 N5 C63 55.7(3) . .
O8 Cd1 N5 C63 153.6(3) 2_755 .
O6 Cd1 N5 C63 108.4(7) . .
O7 Cd1 N5 C63 -151.7(3) 2_755 .
C34 Cd1 N5 C63 -179.6(3) 2_755 .
N5 C69 N6 C68 -0.9(5) . .
N5 C69 N6 C70 -177.3(4) . .
C67 C68 N6 C69 -179.6(5) . .
C63 C68 N6 C69 -0.1(5) . .
C67 C68 N6 C70 -3.2(8) . .
C63 C68 N6 C70 176.2(4) . .
C71 C70 N6 C69 108.2(5) . .
C71 C70 N6 C68 -67.4(6) . .
O2 C1 O1 Cd2 1.0(5) . 1_455
C2 C1 O1 Cd2 178.6(3) . 1_455
O1 C1 O2 Cd2 -1.0(5) . 1_455
C2 C1 O2 Cd2 -178.6(3) . 1_455
O4 C17 O3 Cd2 -4.0(4) . .
C14 C17 O3 Cd2 176.1(3) . .
N1 Cd2 O3 C17 93.2(3) . .
O5 Cd2 O3 C17 -179.7(3) . .
O4 Cd2 O3 C17 2.2(2) . .
O2 Cd2 O3 C17 -59.2(3) 1_655 .
O1 Cd2 O3 C17 -86.2(3) 1_655 .
C1 Cd2 O3 C17 -76.2(3) 1_655 .
O3 C17 O4 Cd2 4.2(4) . .
C14 C17 O4 Cd2 -175.9(3) . .
N1 Cd2 O4 C17 -114.2(2) . .
O5 Cd2 O4 C17 -5.4(3) . .
O2 Cd2 O4 C17 147.0(2) 1_655 .
O1 Cd2 O4 C17 92.2(2) 1_655 .
O3 Cd2 O4 C17 -2.2(2) . .
C1 Cd2 O4 C17 119.2(3) 1_655 .
O6 C18 O5 Cd2 -148.6(4) . .
C19 C18 O5 Cd2 30.3(8) . .
N1 Cd2 O5 C18 -101.0(6) . .
O4 Cd2 O5 C18 144.9(5) . .
O2 Cd2 O5 C18 -6.8(6) 1_655 .
O1 Cd2 O5 C18 48.2(6) 1_655 .
O3 Cd2 O5 C18 142.2(6) . .
C1 Cd2 O5 C18 21.5(6) 1_655 .
C17 Cd2 O5 C18 142.0(5) . .
O5 C18 O6 Cd1 4.0(6) . .
C19 C18 O6 Cd1 -175.0(2) . .
N4 Cd1 O6 C18 75.7(4) . .
N5 Cd1 O6 C18 -76.7(8) . .
O9 Cd1 O6 C18 -24.1(4) . .
O8 Cd1 O6 C18 -122.2(4) 2_755 .
O7 Cd1 O6 C18 -178.1(4) 2_755 .
C34 Cd1 O6 C18 -149.9(4) 2_755 .
O8 C34 O7 Cd1 -6.3(5) . 2_755
C31 C34 O7 Cd1 169.0(3) . 2_755
O7 C34 O8 Cd1 6.4(5) . 2_755
C31 C34 O8 Cd1 -168.8(3) . 2_755
