#------------------------------------------------------------------------------
#$Date: 2021-04-26 10:24:39 +0300 (Mon, 26 Apr 2021) $
#$Revision: 264525 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/20/1562073.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_1562073
loop_
_publ_author_name
'Kuai, Hai-Wei'
'Lv, Gao-Chao'
'Hou, Chao'
'Sun, Wei-Yin'
_publ_section_title
;
 Anion-controlled assembly of metal 3,5-bis(benzimidazol-1-ylmethyl)
 benzoate complexes: Synthesis, characterization and property
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              2
_journal_page_last               16
_journal_paper_doi               10.1016/j.jssc.2014.02.028
_journal_volume                  223
_journal_year                    2015
_chemical_formula_moiety         'C46 H33 Cd N8 O4, 2(H2 O)'
_chemical_formula_sum            'C46 H37 Cd N8 O6'
_chemical_formula_weight         910.24
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 120.3890(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.2399(9)
_cell_length_b                   31.1190(14)
_cell_length_c                   15.4479(7)
_cell_measurement_reflns_used    5490
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.85
_cell_measurement_theta_min      2.41
_cell_volume                     7978.3(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0629
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24918
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.610
_exptl_absorpt_correction_T_max  0.9415
_exptl_absorpt_correction_T_min  0.9415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADBAS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3720
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.113
_refine_diff_density_min         -2.004
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         9503
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0663
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1202P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1902
_refine_ls_wR_factor_ref         0.2072
_reflns_number_gt                6282
_reflns_number_total             9503
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2015-223-2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               1562073
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.65362(2) 0.128532(10) 0.59447(2) 0.03706(14) Uani 1 1 d . . .
N11 N 0.9851(6) -0.1717(4) 0.8466(8) 0.094(2) Uani 0.644(5) 1 d PU A 1
N12 N 0.9723(5) -0.1055(3) 0.8967(7) 0.0748(18) Uani 0.644(5) 1 d PDU A 1
N31 N 0.6120(3) 0.05961(13) 0.6086(3) 0.0460(10) Uani 1 1 d . . .
N32 N 0.6099(3) -0.01152(13) 0.6181(3) 0.0502(11) Uani 1 1 d . . .
N111 N 0.7185(2) 0.19509(13) 0.6145(3) 0.0419(9) Uani 1 1 d . . .
N112 N 0.7421(2) 0.26529(12) 0.6482(3) 0.0414(9) Uani 1 1 d . . .
N131 N 0.7887(3) 0.36981(13) 1.2273(3) 0.0528(12) Uani 1 1 d . . .
N132 N 0.7598(3) 0.33793(13) 1.0828(3) 0.0484(11) Uani 1 1 d . . .
N11' N 1.0565(11) -0.0834(7) 1.1254(15) 0.094(2) Uani 0.356(5) 1 d P A 2
N12' N 0.9866(9) -0.0836(4) 0.9734(11) 0.0748(18) Uani 0.356(5) 1 d PD A 2
O1 O 0.6643(3) -0.11302(18) 0.9562(4) 0.091 Uani 1 1 d . . .
O2 O 0.7678(3) -0.08224(15) 1.0704(4) 0.079 Uani 1 1 d . . .
O3 O 1.0224(3) 0.35657(16) 0.9551(4) 0.079 Uani 1 1 d . . .
O4 O 1.0400(2) 0.32705(15) 1.0893(3) 0.071 Uani 1 1 d . . .
O5 O 0.9359(4) 0.2605(2) 0.2658(5) 0.139(3) Uani 1 1 d . . .
O6 O 0.8910(12) 0.9681(4) 0.2046(11) 0.172(7) Uani 0.50 1 d P . .
O7 O 0.5000 0.8727(4) 0.7500 0.185(6) Uani 1 2 d S . .
C1 C 0.8476(4) -0.06730(18) 0.8612(5) 0.0614(16) Uani 1 1 d . A .
C2 C 0.7855(4) -0.06081(18) 0.7624(5) 0.0584(16) Uani 1 1 d . . .
H1 H 0.7982 -0.0538 0.7135 0.070 Uiso 1 1 calc R . .
C3 C 0.7056(4) -0.06454(16) 0.7360(5) 0.0543(15) Uani 1 1 d . . .
C4 C 0.6875(4) -0.07629(16) 0.8089(5) 0.0593(16) Uani 1 1 d . . .
H2 H 0.6341 -0.0809 0.7908 0.071 Uiso 1 1 calc R . .
C5 C 0.7488(4) -0.08142(18) 0.9104(5) 0.0659(19) Uani 1 1 d D . .
C6 C 0.8283(4) -0.07767(18) 0.9329(5) 0.0657(18) Uani 1 1 d . . .
H3 H 0.8696 -0.0823 0.9985 0.079 Uiso 1 1 calc R . .
C11 C 0.9337(5) -0.0643(2) 0.8842(7) 0.088(2) Uani 1 1 d DU . .
H4 H 0.9346 -0.0488 0.8302 0.105 Uiso 0.644(5) 1 calc PR A 1
H5 H 0.9646 -0.0477 0.9452 0.105 Uiso 0.644(5) 1 calc PR A 1
H4' H 0.9391 -0.0783 0.8319 0.105 Uiso 0.356(5) 1 d PR A 2
H5' H 0.9475 -0.0342 0.8853 0.105 Uiso 0.356(5) 1 d PR A 2
C12 C 0.9557(8) -0.1344(4) 0.8191(11) 0.087(3) Uani 0.644(5) 1 d PU A 1
H6 H 0.9250 -0.1267 0.7518 0.105 Uiso 0.644(5) 1 calc PR A 1
C13 C 1.0170(5) -0.1698(3) 0.9437(7) 0.0894(18) Uani 1 1 d DU . .
C14 C 1.0138(4) -0.1291(2) 0.9841(5) 0.0670(15) Uani 1 1 d DU A .
C15 C 1.0543(4) -0.1225(3) 1.0860(5) 0.0788(18) Uani 1 1 d DU . .
C16 C 1.0944(5) -0.1558(3) 1.1461(7) 0.108(2) Uani 1 1 d DU A .
H7 H 1.1215 -0.1523 1.2154 0.130 Uiso 1 1 calc R . .
C17 C 1.0959(6) -0.1950(3) 1.1064(8) 0.117(3) Uani 1 1 d DU . .
H8 H 1.1237 -0.2174 1.1500 0.141 Uiso 1 1 calc R A .
C18 C 1.0597(5) -0.2022(3) 1.0088(7) 0.105(2) Uani 1 1 d DU A .
H9 H 1.0633 -0.2290 0.9847 0.126 Uiso 1 1 calc R . .
C31 C 0.6403(4) -0.05599(18) 0.6307(5) 0.0622(16) Uani 1 1 d . . .
H10 H 0.6609 -0.0609 0.5857 0.075 Uiso 1 1 calc R . .
H11 H 0.5963 -0.0759 0.6126 0.075 Uiso 1 1 calc R . .
C32 C 0.6467(3) 0.02380(17) 0.6095(4) 0.0480(13) Uani 1 1 d . . .
H12 H 0.6928 0.0225 0.6045 0.058 Uiso 1 1 calc R . .
C33 C 0.5472(3) 0.04739(17) 0.6191(4) 0.0437(11) Uani 1 1 d . . .
C34 C 0.5441(3) 0.00252(16) 0.6226(4) 0.0465(12) Uani 1 1 d . . .
C35 C 0.4841(4) -0.0190(2) 0.6284(4) 0.0602(15) Uani 1 1 d . . .
H13 H 0.4834 -0.0488 0.6320 0.072 Uiso 1 1 calc R . .
C36 C 0.4253(4) 0.0061(2) 0.6287(4) 0.0644(17) Uani 1 1 d . . .
H14 H 0.3828 -0.0073 0.6305 0.077 Uiso 1 1 calc R . .
C37 C 0.4273(4) 0.0501(2) 0.6264(4) 0.0619(16) Uani 1 1 d . . .
H15 H 0.3863 0.0657 0.6271 0.074 Uiso 1 1 calc R . .
C38 C 0.4883(4) 0.07224(19) 0.6231(4) 0.0556(14) Uani 1 1 d . . .
H16 H 0.4900 0.1021 0.6235 0.067 Uiso 1 1 calc R . .
C51 C 0.7258(5) -0.0934(2) 0.9887(6) 0.082 Uani 1 1 d D . .
C101 C 0.7832(3) 0.31274(14) 0.7947(4) 0.0400(11) Uani 1 1 d . . .
C102 C 0.7465(3) 0.30625(15) 0.8509(4) 0.0457(12) Uani 1 1 d . . .
H17 H 0.6919 0.2994 0.8182 0.055 Uiso 1 1 calc R . .
C103 C 0.7885(3) 0.30965(15) 0.9545(4) 0.0446(12) Uani 1 1 d . . .
C104 C 0.8702(3) 0.31812(16) 1.0022(4) 0.0520(14) Uani 1 1 d . . .
H18 H 0.8998 0.3193 1.0719 0.062 Uiso 1 1 calc R . .
C105 C 0.9086(3) 0.32487(17) 0.9484(4) 0.0506(13) Uani 1 1 d . . .
C106 C 0.8643(3) 0.32306(15) 0.8441(4) 0.0461(12) Uani 1 1 d . . .
H19 H 0.8894 0.3288 0.8074 0.055 Uiso 1 1 calc R . .
C111 C 0.7348(3) 0.30844(16) 0.6799(4) 0.0481(12) Uani 1 1 d . . .
H20 H 0.6785 0.3146 0.6559 0.058 Uiso 1 1 calc R . .
H21 H 0.7543 0.3293 0.6504 0.058 Uiso 1 1 calc R . .
C112 C 0.6940(3) 0.23114(17) 0.6348(4) 0.0457(12) Uani 1 1 d . . .
H22 H 0.6478 0.2330 0.6395 0.055 Uiso 1 1 calc R . .
C113 C 0.7880(3) 0.20672(16) 0.6138(3) 0.0419(11) Uani 1 1 d . . .
C114 C 0.8034(3) 0.24994(16) 0.6339(3) 0.0420(11) Uani 1 1 d . . .
C115 C 0.8682(3) 0.27074(19) 0.6353(4) 0.0530(14) Uani 1 1 d . . .
H23 H 0.8773 0.3000 0.6484 0.064 Uiso 1 1 calc R . .
C116 C 0.9171(4) 0.2460(2) 0.6166(5) 0.0642(16) Uani 1 1 d . . .
H24 H 0.9609 0.2585 0.6163 0.077 Uiso 1 1 calc R . .
C117 C 0.9029(4) 0.2023(2) 0.5977(5) 0.0650(16) Uani 1 1 d . . .
H25 H 0.9383 0.1865 0.5859 0.078 Uiso 1 1 calc R . .
C118 C 0.8404(3) 0.18140(19) 0.5956(4) 0.0538(14) Uani 1 1 d . . .
H26 H 0.8323 0.1521 0.5829 0.065 Uiso 1 1 calc R . .
C131 C 0.7471(4) 0.30337(18) 1.0144(4) 0.0623(16) Uani 1 1 d . . .
H27 H 0.6897 0.3003 0.9683 0.075 Uiso 1 1 calc R . .
H28 H 0.7663 0.2769 1.0522 0.075 Uiso 1 1 calc R . .
C132 C 0.7926(4) 0.33465(17) 1.1837(4) 0.0565(15) Uani 1 1 d . . .
H29 H 0.8160 0.3095 1.2189 0.068 Uiso 1 1 calc R . .
C133 C 0.7504(3) 0.39910(16) 1.1495(4) 0.0471(12) Uani 1 1 d . . .
C134 C 0.7317(4) 0.37960(16) 1.0588(4) 0.0483(13) Uani 1 1 d . . .
C135 C 0.6918(4) 0.4006(2) 0.9673(4) 0.0672(17) Uani 1 1 d . . .
H30 H 0.6803 0.3869 0.9079 0.081 Uiso 1 1 calc R . .
C136 C 0.6702(5) 0.4423(2) 0.9682(5) 0.083(2) Uani 1 1 d . . .
H31 H 0.6427 0.4573 0.9080 0.099 Uiso 1 1 calc R . .
C137 C 0.6881(5) 0.4623(2) 1.0553(5) 0.078(2) Uani 1 1 d . . .
H32 H 0.6737 0.4910 1.0527 0.094 Uiso 1 1 calc R . .
C138 C 0.7267(4) 0.44196(18) 1.1478(5) 0.0639(16) Uani 1 1 d . . .
H33 H 0.7366 0.4560 1.2060 0.077 Uiso 1 1 calc R . .
C151 C 0.9979(3) 0.33684(18) 1.0004(4) 0.050 Uani 1 1 d . . .
C12' C 1.0127(13) -0.0636(8) 1.0575(18) 0.087(3) Uani 0.356(5) 1 d P A 2
H6' H 0.9972 -0.0358 1.0621 0.105 Uiso 0.356(5) 1 calc PR A 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'
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
O1 Cd1 N31 95.16(17) 6 .
O1 Cd1 N111 90.95(16) 6 .
N31 Cd1 N111 167.87(14) . .
O1 Cd1 N131 150.1(2) 6 7_657
N31 Cd1 N131 83.88(14) . 7_657
N111 Cd1 N131 85.59(14) . 7_657
O1 Cd1 O3 75.7(2) 6 8_455
N31 Cd1 O3 90.40(16) . 8_455
N111 Cd1 O3 101.28(15) . 8_455
N131 Cd1 O3 134.09(18) 7_657 8_455
O1 Cd1 O4 124.20(18) 6 8_455
N31 Cd1 O4 99.87(14) . 8_455
N111 Cd1 O4 85.21(14) . 8_455
N131 Cd1 O4 85.17(15) 7_657 8_455
O3 Cd1 O4 50.97(17) 8_455 8_455
C12 N11 C13 102.4(11) . .
C14 N12 C12 105.4(9) . .
C14 N12 C11 127.2(8) . .
C12 N12 C11 125.2(9) . .
C14 N12 H4' 167.6 . .
C12 N12 H4' 86.9 . .
C11 N12 H4' 41.6 . .
C32 N31 C33 104.5(4) . .
C32 N31 Cd1 126.3(4) . .
C33 N31 Cd1 129.2(3) . .
C32 N32 C34 106.8(4) . .
C32 N32 C31 125.7(5) . .
C34 N32 C31 127.3(5) . .
C112 N111 C113 104.0(4) . .
C112 N111 Cd1 123.5(3) . .
C113 N111 Cd1 132.5(3) . .
C112 N112 C114 106.0(4) . .
C112 N112 C111 126.8(5) . .
C114 N112 C111 127.1(4) . .
C132 N131 C133 104.3(4) . .
C132 N131 Cd1 119.8(4) . 7_657
C133 N131 Cd1 135.8(3) . 7_657
C132 N132 C134 105.7(4) . .
C132 N132 C131 126.5(5) . .
C134 N132 C131 127.3(5) . .
C12' N11' C15 103.3(19) . .
C12' N12' C11 120.9(15) . .
C12' N12' C14 114.2(14) . .
C11 N12' C14 124.8(12) . .
C51 O1 Cd1 104.6(5) . 6_556
C151 O3 Cd1 97.0(4) . 8_556
C151 O4 Cd1 88.3(4) . 8_556
C6 C1 C2 119.0(6) . .
C6 C1 C11 122.4(7) . .
C2 C1 C11 118.5(6) . .
C3 C2 C1 121.3(5) . .
C3 C2 H1 119.3 . .
C1 C2 H1 119.3 . .
C2 C3 C4 118.8(6) . .
C2 C3 C31 120.3(5) . .
C4 C3 C31 120.9(6) . .
C3 C4 C5 121.3(6) . .
C3 C4 H2 119.4 . .
C5 C4 H2 119.4 . .
C6 C5 C4 117.5(5) . .
C6 C5 C51 123.0(6) . .
C4 C5 C51 119.4(6) . .
C1 C6 C5 122.0(6) . .
C1 C6 H3 119.0 . .
C5 C6 H3 119.0 . .
N12' C11 N12 53.6(7) . .
N12' C11 C1 112.2(9) . .
N12 C11 C1 113.8(6) . .
N12' C11 H4 139.0 . .
N12 C11 H4 108.8 . .
C1 C11 H4 108.8 . .
N12' C11 H5 58.6 . .
N12 C11 H5 108.8 . .
C1 C11 H5 108.8 . .
H4 C11 H5 107.7 . .
N12' C11 H4' 107.6 . .
N12 C11 H4' 56.4 . .
C1 C11 H4' 110.1 . .
H4 C11 H4' 56.6 . .
H5 C11 H4' 141.1 . .
N12' C11 H5' 110.4 . .
N12 C11 H5' 137.4 . .
C1 C11 H5' 108.8 . .
H4 C11 H5' 54.2 . .
H5 C11 H5' 56.1 . .
H4' C11 H5' 107.8 . .
N11 C12 N12 115.6(12) . .
N11 C12 H6 122.2 . .
N12 C12 H6 122.2 . .
N11 C13 C18 124.8(9) . .
N11 C13 C14 116.4(8) . .
C18 C13 C14 118.5(8) . .
C15 C14 N12 139.0(7) . .
C15 C14 C13 120.6(7) . .
N12 C14 C13 100.1(7) . .
C15 C14 N12' 87.1(8) . .
N12 C14 N12' 52.5(7) . .
C13 C14 N12' 152.4(9) . .
C16 C15 N11' 120.5(12) . .
C16 C15 C14 118.0(8) . .
N11' C15 C14 121.5(11) . .
C15 C16 C17 120.8(9) . .
C15 C16 H7 119.6 . .
C17 C16 H7 119.6 . .
C18 C17 C16 122.9(10) . .
C18 C17 H8 118.5 . .
C16 C17 H8 118.5 . .
C17 C18 C13 119.2(9) . .
C17 C18 H9 120.4 . .
C13 C18 H9 120.4 . .
N32 C31 C3 111.7(4) . .
N32 C31 H10 109.3 . .
C3 C31 H10 109.3 . .
N32 C31 H11 109.3 . .
C3 C31 H11 109.3 . .
H10 C31 H11 107.9 . .
N31 C32 N32 114.1(5) . .
N31 C32 H12 122.9 . .
N32 C32 H12 122.9 . .
N31 C33 C38 130.5(5) . .
N31 C33 C34 109.6(5) . .
C38 C33 C34 119.9(5) . .
N32 C34 C35 132.3(5) . .
N32 C34 C33 104.9(4) . .
C35 C34 C33 122.9(5) . .
C34 C35 C36 116.2(6) . .
C34 C35 H13 121.9 . .
C36 C35 H13 121.9 . .
C37 C36 C35 122.2(6) . .
C37 C36 H14 118.9 . .
C35 C36 H14 118.9 . .
C36 C37 C38 122.2(6) . .
C36 C37 H15 118.9 . .
C38 C37 H15 118.9 . .
C37 C38 C33 116.6(6) . .
C37 C38 H16 121.7 . .
C33 C38 H16 121.7 . .
O2 C51 O1 127.6(7) . .
O2 C51 C5 117.9(7) . .
O1 C51 C5 114.5(7) . .
C102 C101 C106 118.6(5) . .
C102 C101 C111 120.6(5) . .
C106 C101 C111 120.8(5) . .
C101 C102 C103 121.9(5) . .
C101 C102 H17 119.0 . .
C103 C102 H17 119.0 . .
C104 C103 C102 118.2(5) . .
C104 C103 C131 120.6(5) . .
C102 C103 C131 121.2(5) . .
C105 C104 C103 121.3(5) . .
C105 C104 H18 119.3 . .
C103 C104 H18 119.3 . .
C104 C105 C106 119.3(5) . .
C104 C105 C151 121.5(5) . .
C106 C105 C151 119.1(5) . .
C101 C106 C105 120.5(5) . .
C101 C106 H19 119.7 . .
C105 C106 H19 119.7 . .
N112 C111 C101 111.2(4) . .
N112 C111 H20 109.4 . .
C101 C111 H20 109.4 . .
N112 C111 H21 109.4 . .
C101 C111 H21 109.4 . .
H20 C111 H21 108.0 . .
N111 C112 N112 114.0(5) . .
N111 C112 H22 123.0 . .
N112 C112 H22 123.0 . .
C114 C113 N111 110.5(5) . .
C114 C113 C118 119.6(5) . .
N111 C113 C118 129.9(5) . .
C113 C114 N112 105.6(4) . .
C113 C114 C115 123.0(5) . .
N112 C114 C115 131.4(5) . .
C116 C115 C114 116.4(5) . .
C116 C115 H23 121.8 . .
C114 C115 H23 121.8 . .
C115 C116 C117 121.1(6) . .
C115 C116 H24 119.4 . .
C117 C116 H24 119.4 . .
C118 C117 C116 123.6(6) . .
C118 C117 H25 118.2 . .
C116 C117 H25 118.2 . .
C117 C118 C113 116.2(6) . .
C117 C118 H26 121.9 . .
C113 C118 H26 121.9 . .
N132 C131 C103 114.0(4) . .
N132 C131 H27 108.7 . .
C103 C131 H27 108.7 . .
N132 C131 H28 108.7 . .
C103 C131 H28 108.7 . .
H27 C131 H28 107.6 . .
N131 C132 N132 114.5(5) . .
N131 C132 H29 122.8 . .
N132 C132 H29 122.8 . .
N131 C133 C134 109.8(4) . .
N131 C133 C138 131.7(5) . .
C134 C133 C138 118.4(5) . .
N132 C134 C135 131.0(5) . .
N132 C134 C133 105.7(4) . .
C135 C134 C133 123.2(5) . .
C136 C135 C134 116.9(6) . .
C136 C135 H30 121.6 . .
C134 C135 H30 121.6 . .
C137 C136 C135 121.3(6) . .
C137 C136 H31 119.3 . .
C135 C136 H31 119.3 . .
C136 C137 C138 123.0(6) . .
C136 C137 H32 118.5 . .
C138 C137 H32 118.5 . .
C137 C138 C133 117.0(5) . .
C137 C138 H33 121.5 . .
C133 C138 H33 121.5 . .
O3 C151 O4 123.4(6) . .
O3 C151 C105 119.3(5) . .
O4 C151 C105 117.2(6) . .
N11' C12' N12' 113(2) . .
N11' C12' H6' 123.3 . .
N12' C12' H6' 123.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.298(5) 6
Cd1 N31 2.338(4) .
Cd1 N111 2.357(4) .
Cd1 N131 2.392(5) 7_657
Cd1 O3 2.392(4) 8_455
Cd1 O4 2.553(5) 8_455
N11 C12 1.267(14) .
N11 C13 1.304(12) .
N12 C14 1.380(9) .
N12 C12 1.399(15) .
N12 C11 1.447(9) .
N12 H4' 1.2173 .
N31 C32 1.295(7) .
N31 C33 1.390(6) .
N32 C32 1.350(7) .
N32 C34 1.374(7) .
N32 C31 1.477(7) .
N111 C112 1.314(6) .
N111 C113 1.391(6) .
N112 C112 1.355(6) .
N112 C114 1.389(6) .
N112 C111 1.460(6) .
N131 C132 1.307(6) .
N131 C133 1.386(6) .
N131 Cd1 2.392(5) 7_657
N132 C132 1.358(6) .
N132 C134 1.382(6) .
N132 C131 1.439(6) .
N11' C12' 1.14(3) .
N11' C15 1.350(19) .
N12' C12' 1.29(2) .
N12' C11 1.370(12) .
N12' C14 1.488(12) .
O1 C51 1.194(8) .
O1 Cd1 2.298(5) 6_556
O2 C51 1.155(8) .
O3 C151 1.194(7) .
O3 Cd1 2.392(4) 8_556
O4 C151 1.228(6) .
O4 Cd1 2.553(5) 8_556
C1 C6 1.373(8) .
C1 C2 1.397(9) .
C1 C11 1.513(9) .
C2 C3 1.381(8) .
C2 H1 0.9300 .
C3 C4 1.385(7) .
C3 C31 1.493(9) .
C4 C5 1.416(9) .
C4 H2 0.9300 .
C5 C6 1.391(9) .
C5 C51 1.529(5) .
C6 H3 0.9300 .
C11 H4 0.9700 .
C11 H5 0.9700 .
C11 H4' 0.9699 .
C11 H5' 0.9701 .
C12 H6 0.9300 .
C13 C18 1.366(9) .
C13 C14 1.428(9) .
C14 C15 1.374(9) .
C15 C16 1.346(9) .
C16 C17 1.370(10) .
C16 H7 0.9300 .
C17 C18 1.321(10) .
C17 H8 0.9300 .
C18 H9 0.9300 .
C31 H10 0.9700 .
C31 H11 0.9700 .
C32 H12 0.9300 .
C33 C38 1.399(8) .
C33 C34 1.400(7) .
C34 C35 1.375(7) .
C35 C36 1.377(9) .
C35 H13 0.9300 .
C36 C37 1.373(9) .
C36 H14 0.9300 .
C37 C38 1.383(8) .
C37 H15 0.9300 .
C38 H16 0.9300 .
C101 C102 1.384(7) .
C101 C106 1.384(7) .
C101 C111 1.536(7) .
C102 C103 1.384(7) .
C102 H17 0.9300 .
C103 C104 1.381(7) .
C103 C131 1.508(8) .
C104 C105 1.379(8) .
C104 H18 0.9300 .
C105 C106 1.391(7) .
C105 C151 1.529(7) .
C106 H19 0.9300 .
C111 H20 0.9700 .
C111 H21 0.9700 .
C112 H22 0.9300 .
C113 C114 1.379(7) .
C113 C118 1.416(7) .
C114 C115 1.395(7) .
C115 C116 1.357(8) .
C115 H23 0.9300 .
C116 C117 1.388(9) .
C116 H24 0.9300 .
C117 C118 1.352(8) .
C117 H25 0.9300 .
C118 H26 0.9300 .
C131 H27 0.9700 .
C131 H28 0.9700 .
C132 H29 0.9300 .
C133 C134 1.397(7) .
C133 C138 1.405(7) .
C134 C135 1.384(8) .
C135 C136 1.366(9) .
C135 H30 0.9300 .
C136 C137 1.360(9) .
C136 H31 0.9300 .
C137 C138 1.386(9) .
C137 H32 0.9300 .
C138 H33 0.9300 .
C12' H6' 0.9300 .
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
O1 Cd1 N31 C32 50.4(4) 6 . . .
N111 Cd1 N31 C32 -69.6(8) . . . .
N131 Cd1 N31 C32 -99.6(4) 7_657 . . .
O3 Cd1 N31 C32 126.1(4) 8_455 . . .
O4 Cd1 N31 C32 176.4(4) 8_455 . . .
O1 Cd1 N31 C33 -130.5(4) 6 . . .
N111 Cd1 N31 C33 109.6(7) . . . .
N131 Cd1 N31 C33 79.6(4) 7_657 . . .
O3 Cd1 N31 C33 -54.8(4) 8_455 . . .
O4 Cd1 N31 C33 -4.4(4) 8_455 . . .
O1 Cd1 N111 C112 136.3(4) 6 . . .
N31 Cd1 N111 C112 -103.4(7) . . . .
N131 Cd1 N111 C112 -73.5(4) 7_657 . . .
O3 Cd1 N111 C112 60.6(4) 8_455 . . .
O4 Cd1 N111 C112 12.0(4) 8_455 . . .
O1 Cd1 N111 C113 -47.1(4) 6 . . .
N31 Cd1 N111 C113 73.3(8) . . . .
N131 Cd1 N111 C113 103.2(4) 7_657 . . .
O3 Cd1 N111 C113 -122.7(4) 8_455 . . .
O4 Cd1 N111 C113 -171.3(4) 8_455 . . .
C6 C1 C2 C3 0.1(9) . . . .
C11 C1 C2 C3 177.9(6) . . . .
C1 C2 C3 C4 -2.1(8) . . . .
C1 C2 C3 C31 177.9(5) . . . .
C2 C3 C4 C5 4.6(8) . . . .
C31 C3 C4 C5 -175.4(5) . . . .
C3 C4 C5 C6 -5.1(8) . . . .
C3 C4 C5 C51 178.6(5) . . . .
C2 C1 C6 C5 -0.8(9) . . . .
C11 C1 C6 C5 -178.4(6) . . . .
C4 C5 C6 C1 3.2(9) . . . .
C51 C5 C6 C1 179.3(6) . . . .
C12' N12' C11 N12 174(2) . . . .
C14 N12' C11 N12 -11.4(9) . . . .
C12' N12' C11 C1 -82.4(18) . . . .
C14 N12' C11 C1 92.5(14) . . . .
C14 N12 C11 N12' 12.7(11) . . . .
C12 N12 C11 N12' 173.4(15) . . . .
C14 N12 C11 C1 -88.1(11) . . . .
C12 N12 C11 C1 72.6(12) . . . .
C6 C1 C11 N12' 16.2(11) . . . .
C2 C1 C11 N12' -161.4(9) . . . .
C6 C1 C11 N12 74.8(9) . . . .
C2 C1 C11 N12 -102.8(8) . . . .
C13 N11 C12 N12 4.9(14) . . . .
C14 N12 C12 N11 -4.0(14) . . . .
C11 N12 C12 N11 -168.1(10) . . . .
C12 N11 C13 C18 -177.1(10) . . . .
C12 N11 C13 C14 -4.1(13) . . . .
C12 N12 C14 C15 173.0(10) . . . .
C11 N12 C14 C15 -23.2(16) . . . .
C12 N12 C14 C13 1.1(9) . . . .
C11 N12 C14 C13 164.9(8) . . . .
C12 N12 C14 N12' -175.6(12) . . . .
C11 N12 C14 N12' -11.9(10) . . . .
N11 C13 C14 C15 -172.0(8) . . . .
C18 C13 C14 C15 1.4(11) . . . .
N11 C13 C14 N12 1.8(10) . . . .
C18 C13 C14 N12 175.3(7) . . . .
N11 C13 C14 N12' 7(2) . . . .
C18 C13 C14 N12' -179.2(16) . . . .
C12' N12' C14 C15 -0.1(16) . . . .
C11 N12' C14 C15 -175.3(14) . . . .
C12' N12' C14 N12 -172.6(19) . . . .
C11 N12' C14 N12 12.2(10) . . . .
C12' N12' C14 C13 -179.6(16) . . . .
C11 N12' C14 C13 5(3) . . . .
C12' N11' C15 C16 -174.7(16) . . . .
C12' N11' C15 C14 8(2) . . . .
N12 C14 C15 C16 -172.9(9) . . . .
C13 C14 C15 C16 -2.2(11) . . . .
N12' C14 C15 C16 178.1(9) . . . .
N12 C14 C15 N11' 4.7(17) . . . .
C13 C14 C15 N11' 175.4(12) . . . .
N12' C14 C15 N11' -4.4(13) . . . .
N11' C15 C16 C17 -176.5(12) . . . .
C14 C15 C16 C17 1.1(13) . . . .
C15 C16 C17 C18 0.8(16) . . . .
C16 C17 C18 C13 -1.6(15) . . . .
N11 C13 C18 C17 173.4(10) . . . .
C14 C13 C18 C17 0.5(12) . . . .
C32 N32 C31 C3 78.0(7) . . . .
C34 N32 C31 C3 -95.2(7) . . . .
C2 C3 C31 N32 -95.9(6) . . . .
C4 C3 C31 N32 84.1(7) . . . .
C33 N31 C32 N32 0.9(6) . . . .
Cd1 N31 C32 N32 -179.8(3) . . . .
C34 N32 C32 N31 0.5(6) . . . .
C31 N32 C32 N31 -173.8(5) . . . .
C32 N31 C33 C38 -179.9(5) . . . .
Cd1 N31 C33 C38 0.7(8) . . . .
C32 N31 C33 C34 -2.0(5) . . . .
Cd1 N31 C33 C34 178.7(3) . . . .
C32 N32 C34 C35 177.7(6) . . . .
C31 N32 C34 C35 -8.0(9) . . . .
C32 N32 C34 C33 -1.7(5) . . . .
C31 N32 C34 C33 172.5(5) . . . .
N31 C33 C34 N32 2.3(5) . . . .
C38 C33 C34 N32 -179.5(4) . . . .
N31 C33 C34 C35 -177.2(5) . . . .
C38 C33 C34 C35 1.0(8) . . . .
N32 C34 C35 C36 -178.1(5) . . . .
C33 C34 C35 C36 1.2(8) . . . .
C34 C35 C36 C37 -1.9(9) . . . .
C35 C36 C37 C38 0.4(9) . . . .
C36 C37 C38 C33 1.9(8) . . . .
N31 C33 C38 C37 175.3(5) . . . .
C34 C33 C38 C37 -2.5(8) . . . .
Cd1 O1 C51 O2 -4.7(9) 6_556 . . .
Cd1 O1 C51 C5 176.8(4) 6_556 . . .
C6 C5 C51 O2 32.4(9) . . . .
C4 C5 C51 O2 -151.5(6) . . . .
C6 C5 C51 O1 -148.9(7) . . . .
C4 C5 C51 O1 27.2(8) . . . .
C106 C101 C102 C103 -0.2(7) . . . .
C111 C101 C102 C103 179.6(4) . . . .
C101 C102 C103 C104 -2.6(7) . . . .
C101 C102 C103 C131 178.7(5) . . . .
C102 C103 C104 C105 2.7(7) . . . .
C131 C103 C104 C105 -178.6(5) . . . .
C103 C104 C105 C106 -0.1(8) . . . .
C103 C104 C105 C151 176.4(5) . . . .
C102 C101 C106 C105 2.9(7) . . . .
C111 C101 C106 C105 -176.9(4) . . . .
C104 C105 C106 C101 -2.8(8) . . . .
C151 C105 C106 C101 -179.3(4) . . . .
C112 N112 C111 C101 89.7(6) . . . .
C114 N112 C111 C101 -84.5(6) . . . .
C102 C101 C111 N112 -94.2(6) . . . .
C106 C101 C111 N112 85.7(6) . . . .
C113 N111 C112 N112 -0.6(5) . . . .
Cd1 N111 C112 N112 176.9(3) . . . .
C114 N112 C112 N111 0.9(5) . . . .
C111 N112 C112 N111 -174.3(4) . . . .
C112 N111 C113 C114 0.0(5) . . . .
Cd1 N111 C113 C114 -177.1(3) . . . .
C112 N111 C113 C118 -179.6(5) . . . .
Cd1 N111 C113 C118 3.3(7) . . . .
N111 C113 C114 N112 0.5(5) . . . .
C118 C113 C114 N112 -179.9(4) . . . .
N111 C113 C114 C115 -178.2(4) . . . .
C118 C113 C114 C115 1.4(7) . . . .
C112 N112 C114 C113 -0.8(5) . . . .
C111 N112 C114 C113 174.4(4) . . . .
C112 N112 C114 C115 177.8(5) . . . .
C111 N112 C114 C115 -7.1(8) . . . .
C113 C114 C115 C116 -0.7(8) . . . .
N112 C114 C115 C116 -179.0(5) . . . .
C114 C115 C116 C117 -0.4(9) . . . .
C115 C116 C117 C118 0.6(10) . . . .
C116 C117 C118 C113 0.1(9) . . . .
C114 C113 C118 C117 -1.1(7) . . . .
N111 C113 C118 C117 178.5(5) . . . .
C132 N132 C131 C103 -122.0(6) . . . .
C134 N132 C131 C103 67.7(8) . . . .
C104 C103 C131 N132 53.6(7) . . . .
C102 C103 C131 N132 -127.7(5) . . . .
C133 N131 C132 N132 -0.2(7) . . . .
Cd1 N131 C132 N132 -178.3(4) 7_657 . . .
C134 N132 C132 N131 -0.1(7) . . . .
C131 N132 C132 N131 -172.1(6) . . . .
C132 N131 C133 C134 0.4(7) . . . .
Cd1 N131 C133 C134 178.0(4) 7_657 . . .
C132 N131 C133 C138 178.0(7) . . . .
Cd1 N131 C133 C138 -4.4(10) 7_657 . . .
C132 N132 C134 C135 -178.8(7) . . . .
C131 N132 C134 C135 -6.9(11) . . . .
C132 N132 C134 C133 0.3(6) . . . .
C131 N132 C134 C133 172.3(6) . . . .
N131 C133 C134 N132 -0.4(7) . . . .
C138 C133 C134 N132 -178.4(5) . . . .
N131 C133 C134 C135 178.8(6) . . . .
C138 C133 C134 C135 0.8(9) . . . .
N132 C134 C135 C136 178.7(7) . . . .
C133 C134 C135 C136 -0.3(10) . . . .
C134 C135 C136 C137 0.8(12) . . . .
C135 C136 C137 C138 -2.0(13) . . . .
C136 C137 C138 C133 2.4(12) . . . .
N131 C133 C138 C137 -179.2(7) . . . .
C134 C133 C138 C137 -1.8(9) . . . .
Cd1 O3 C151 O4 -6.1(7) 8_556 . . .
Cd1 O3 C151 C105 170.5(4) 8_556 . . .
Cd1 O4 C151 O3 5.6(6) 8_556 . . .
Cd1 O4 C151 C105 -171.0(4) 8_556 . . .
C104 C105 C151 O3 -153.9(6) . . . .
C106 C105 C151 O3 22.5(8) . . . .
C104 C105 C151 O4 22.9(8) . . . .
C106 C105 C151 O4 -160.6(5) . . . .
C15 N11' C12' N12' -7(3) . . . .
C11 N12' C12' N11' -179.6(19) . . . .
C14 N12' C12' N11' 5(3) . . . .
