#------------------------------------------------------------------------------
#$Date: 2019-11-24 01:22:41 +0100 (dom 24 de nov de 2019) $
#$Revision: 236246 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/65/7236514.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_7236514
loop_
_publ_author_name
'Deng, Ye'
'Yao, Zhao-Yu'
'Wang, Peng'
'Zhao, Yue'
'Kang, Yan-Shang'
'Azam, Mohammad'
'Al-Resayes, Saud I.'
'Sun, Wei-Yin'
_publ_section_title
;
 Sorption and sensing properties of coordination polymers with mixed
 1,3,5-tri(1-imidazolyl)benzene and 2,6-naphthalenedicarboxylate ligands
;
_journal_issue                   71
_journal_name_full               'RSC Advances'
_journal_page_first              44639
_journal_paper_doi               10.1039/C7RA08165K
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety
'C42 H30 Cd2 N14 O10, C7.5 H17.5 N2.5 O2.5, H2 O'
_chemical_formula_sum            'C49.5 H49.5 Cd2 N16.5 O13.5'
_chemical_formula_weight         1316.35
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-09-09 deposited with the CCDC.
2017-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                93.398(11)
_cell_angle_beta                 110.063(9)
_cell_angle_gamma                90.003(10)
_cell_formula_units_Z            2
_cell_length_a                   13.572(5)
_cell_length_b                   14.157(5)
_cell_length_c                   19.505(8)
_cell_measurement_reflns_used    4871
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.8579
_cell_measurement_theta_min      2.5760
_cell_volume                     3513(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1099
_diffrn_reflns_av_unetI/netI     0.1858
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20724
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         2.129
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3350
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_description       block
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.190
_refine_diff_density_max         1.725
_refine_diff_density_min         -1.914
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         12316
_refine_ls_number_restraints     720
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1494
_refine_ls_R_factor_gt           0.1021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1059P)²+15.6877P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2452
_refine_ls_wR_factor_ref         0.2695
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7436
_reflns_number_total             12316
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ra08165k2.cif
_cod_data_source_block           4
_cod_original_formula_sum        'C49.50 H49.50 Cd2 N16.50 O13.50'
_cod_database_code               7236514
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.856
_shelx_estimated_absorpt_t_max   0.884
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cd1 Cd -0.10097(6) 0.46361(5) 0.13763(4) 0.0306(2) Uani 1 1 d . .
Cd2 Cd 0.40107(6) 1.06731(5) 0.14419(4) 0.0323(2) Uani 1 1 d . .
N1 N -0.1307(7) 0.6019(6) 0.0790(4) 0.0345(18) Uani 1 1 d . U
N2 N -0.1242(7) 0.7542(6) 0.0709(5) 0.0317(17) Uani 1 1 d . U
N3 N 0.2285(7) 1.0876(7) 0.1267(6) 0.046(2) Uani 1 1 d . .
N4 N 0.0694(7) 1.0539(6) 0.1219(6) 0.045(2) Uani 1 1 d . .
N5 N -0.4210(7) 1.0601(6) 0.1643(5) 0.040(2) Uani 1 1 d . .
N6 N -0.2685(7) 1.0346(6) 0.1563(5) 0.039(2) Uani 1 1 d . .
N7 N 0.0767(7) 0.4744(7) 0.1586(5) 0.038(2) Uani 1 1 d . .
N8 N 0.2344(7) 0.5019(6) 0.1533(5) 0.038(2) Uani 1 1 d . .
N9 N 0.3718(7) 0.9222(6) 0.0842(5) 0.0376(19) Uani 1 1 d . U
N10 N 0.3775(7) 0.7666(6) 0.0713(5) 0.0346(18) Uani 1 1 d . U
N11 N 0.7244(7) 0.4390(6) 0.1171(5) 0.038(2) Uani 1 1 d . .
N12 N 0.5638(7) 0.4728(6) 0.1149(5) 0.039(2) Uani 1 1 d . .
N13 N -0.1124(7) 0.2944(7) 0.0458(5) 0.042(2) Uani 1 1 d . .
N14 N 0.3889(7) 1.2194(8) 0.0497(6) 0.048(2) Uani 1 1 d . .
C1 C -0.1953(9) 0.8936(7) 0.1142(6) 0.038(2) Uani 1 1 d . .
H1 H -0.251496 0.857341 0.115818 0.046 Uiso 1 1 calc R U
C2 C -0.1179(8) 0.8546(7) 0.0922(5) 0.032(2) Uani 1 1 d . .
C3 C -0.0319(9) 0.9054(8) 0.0922(7) 0.043(3) Uani 1 1 d . .
H3 H 0.019692 0.877246 0.077063 0.051 Uiso 1 1 calc R U
C4 C -0.0252(9) 0.9976(8) 0.1149(6) 0.038(2) Uani 1 1 d . .
C5 C -0.1030(8) 1.0441(9) 0.1318(7) 0.046(3) Uani 1 1 d . .
H5 H -0.099928 1.109423 0.141394 0.055 Uiso 1 1 calc R U
C6 C -0.1860(8) 0.9902(8) 0.1339(6) 0.038(2) Uani 1 1 d . .
C7 C -0.1360(8) 0.6835(7) 0.1090(5) 0.0306(19) Uani 1 1 d . U
H7 H -0.147084 0.692359 0.153439 0.037 Uiso 1 1 calc R U
C8 C -0.1098(10) 0.6224(9) 0.0177(6) 0.048(3) Uani 1 1 d . .
H8 H -0.100432 0.576826 -0.015796 0.058 Uiso 1 1 calc R U
C9 C -0.1044(11) 0.7140(8) 0.0116(6) 0.053(3) Uani 1 1 d . .
H9 H -0.090250 0.744658 -0.024940 0.064 Uiso 1 1 calc R U
C10 C 0.1530(8) 1.0264(8) 0.1048(6) 0.035(2) Uani 1 1 d . .
H10 H 0.155894 0.969122 0.079746 0.043 Uiso 1 1 calc R U
C11 C 0.1933(9) 1.1596(9) 0.1579(8) 0.055(3) Uani 1 1 d . .
H11 H 0.231502 1.215351 0.177172 0.066 Uiso 1 1 calc R U
C12 C 0.0959(9) 1.1428(8) 0.1586(8) 0.057(4) Uani 1 1 d . .
H12 H 0.056055 1.181269 0.178759 0.069 Uiso 1 1 calc R U
C13 C -0.3660(8) 1.0023(8) 0.1387(6) 0.036(2) Uani 1 1 d . .
H13 H -0.391759 0.945788 0.111635 0.043 Uiso 1 1 calc R U
C14 C -0.3562(10) 1.1325(9) 0.1969(8) 0.058(4) Uani 1 1 d . .
H14 H -0.374736 1.185815 0.219553 0.070 Uiso 1 1 calc R U
C15 C -0.2609(10) 1.1188(10) 0.1928(8) 0.067(4) Uani 1 1 d . .
H15 H -0.202295 1.158982 0.211262 0.081 Uiso 1 1 calc R U
C16 C 0.3988(9) 0.4860(7) 0.1319(6) 0.039(2) Uani 1 1 d . .
H16 H 0.404551 0.424173 0.146236 0.047 Uiso 1 1 calc R U
C17 C 0.3129(8) 0.5419(7) 0.1324(5) 0.032(2) Uani 1 1 d . .
C18 C 0.3063(8) 0.6358(7) 0.1135(6) 0.031(2) Uani 1 1 d . .
H18 H 0.252535 0.673909 0.117669 0.038 Uiso 1 1 calc R U
C19 C 0.3815(8) 0.6703(8) 0.0885(5) 0.033(2) Uani 1 1 d . .
C20 C 0.4686(8) 0.6200(8) 0.0893(6) 0.039(2) Uani 1 1 d . .
H20 H 0.522015 0.647704 0.077078 0.047 Uiso 1 1 calc R U
C21 C 0.4747(8) 0.5271(8) 0.1089(6) 0.037(2) Uani 1 1 d . .
C22 C 0.1315(8) 0.5300(8) 0.1342(5) 0.033(2) Uani 1 1 d . .
H22 H 0.104871 0.582056 0.107377 0.040 Uiso 1 1 calc R U
C23 C 0.1444(9) 0.4082(9) 0.1956(7) 0.055(3) Uani 1 1 d . .
H23 H 0.126572 0.358846 0.218909 0.066 Uiso 1 1 calc R U
C25 C 0.3594(8) 0.8431(8) 0.1056(6) 0.039(2) Uani 1 1 d . U
H25 H 0.337578 0.838632 0.145593 0.047 Uiso 1 1 calc R U
C26 C 0.3916(11) 0.8990(8) 0.0216(6) 0.055(3) Uani 1 1 d . .
H26 H 0.396110 0.941998 -0.011529 0.066 Uiso 1 1 calc R U
C27 C 0.4040(10) 0.8031(9) 0.0141(7) 0.054(3) Uani 1 1 d . .
H27 H 0.425064 0.769818 -0.020859 0.064 Uiso 1 1 calc R U
C28 C 0.5919(11) 0.3911(9) 0.1452(10) 0.076(5) Uani 1 1 d . .
H28 H 0.551054 0.353596 0.163069 0.091 Uiso 1 1 calc R U
C29 C 0.6883(10) 0.3714(9) 0.1460(9) 0.066(4) Uani 1 1 d . .
H29 H 0.724793 0.317582 0.164319 0.080 Uiso 1 1 calc R U
C30 C 0.6462(8) 0.4989(8) 0.0976(6) 0.038(2) Uani 1 1 d . .
H30 H 0.648455 0.553750 0.074073 0.046 Uiso 1 1 calc R U
C31 C -0.0647(10) 0.4996(10) 0.2814(6) 0.051(3) Uani 1 1 d . .
C32 C -0.0460(11) 0.5121(10) 0.3642(7) 0.062(4) Uani 1 1 d . .
C33 C -0.0125(14) 0.4432(11) 0.4076(7) 0.081(5) Uani 1 1 d . .
H33 H -0.000275 0.385009 0.387653 0.097 Uiso 1 1 calc R U
C34 C 0.0058(15) 0.4534(11) 0.4836(8) 0.085(4) Uani 1 1 d . U
C35 C 0.0381(15) 0.3821(12) 0.5329(7) 0.090(5) Uani 1 1 d . U
H35 H 0.047293 0.322210 0.513952 0.109 Uiso 1 1 calc R U
C36 C -0.0567(16) 0.6073(11) 0.3954(7) 0.094(6) Uani 1 1 d . .
H36 H -0.075784 0.658279 0.365953 0.112 Uiso 1 1 calc R U
C39 C 0.4437(10) 1.0547(10) 0.2922(7) 0.052(3) Uani 1 1 d . .
C40 C 0.4676(11) 1.0493(10) 0.3722(7) 0.061(3) Uani 1 1 d . U
C41 C 0.4582(13) 0.9651(12) 0.4023(8) 0.080(5) Uani 1 1 d . .
H41 H 0.433479 0.911272 0.371288 0.096 Uiso 1 1 calc R U
C42 C 0.4853(14) 0.9580(11) 0.4795(8) 0.077(5) Uani 1 1 d . .
C43 C 0.4734(18) 0.8705(13) 0.5080(9) 0.107(7) Uani 1 1 d . .
H43 H 0.448394 0.816639 0.477077 0.129 Uiso 1 1 calc R U
C44 C 0.5011(17) 1.1326(12) 0.4203(8) 0.106(7) Uani 1 1 d . .
H44 H 0.504978 1.190201 0.400672 0.127 Uiso 1 1 calc R U
C57 C 0.2415(10) 0.4253(9) 0.1933(8) 0.062(4) Uani 1 1 d . .
H57 H 0.301508 0.390996 0.214907 0.074 Uiso 1 1 calc R U
O1 O -0.0585(7) 0.4170(6) 0.2582(5) 0.058(2) Uani 1 1 d . .
O2 O -0.0902(8) 0.5681(6) 0.2468(5) 0.068(3) Uani 1 1 d . .
O3 O -0.1130(6) 0.3777(6) 0.0218(4) 0.051(2) Uani 1 1 d . .
O4 O -0.1019(6) 0.2879(6) 0.1133(4) 0.049(2) Uani 1 1 d . .
O5 O -0.1183(8) 0.2211(7) 0.0057(6) 0.075(3) Uani 1 1 d . .
O6 O 0.4154(8) 0.9800(6) 0.2516(4) 0.063(3) Uani 1 1 d . .
O7 O 0.4482(7) 1.1318(7) 0.2666(5) 0.063(2) Uani 1 1 d . .
O8 O 0.3995(7) 1.2330(6) 0.1171(5) 0.056(2) Uani 1 1 d . .
O9 O 0.3872(7) 1.1340(6) 0.0267(5) 0.055(2) Uani 1 1 d . .
O10 O 0.3817(8) 1.2823(7) 0.0078(6) 0.082(3) Uani 1 1 d . .
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
N11 Cd1 N1 92.5(3) 1_455 .
N11 Cd1 N7 175.0(3) 1_455 .
N1 Cd1 N7 91.9(3) . .
N11 Cd1 O1 90.6(3) 1_455 .
N1 Cd1 O1 137.5(3) . .
N7 Cd1 O1 87.7(3) . .
N11 Cd1 O3 92.2(3) 1_455 .
N1 Cd1 O3 89.3(3) . .
N7 Cd1 O3 85.5(3) . .
O1 Cd1 O3 133.0(3) . .
N11 Cd1 O2 88.8(3) 1_455 .
N1 Cd1 O2 83.9(3) . .
N7 Cd1 O2 93.9(3) . .
O1 Cd1 O2 53.8(3) . .
O3 Cd1 O2 173.1(3) . .
N11 Cd1 O4 83.7(3) 1_455 .
N1 Cd1 O4 141.8(3) . .
N7 Cd1 O4 91.4(3) . .
O1 Cd1 O4 80.7(3) . .
O3 Cd1 O4 53.1(3) . .
O2 Cd1 O4 133.8(3) . .
N11 Cd1 C31 90.5(4) 1_455 .
N1 Cd1 C31 110.1(4) . .
N7 Cd1 C31 90.1(4) . .
O1 Cd1 C31 27.5(3) . .
O3 Cd1 C31 160.3(4) . .
O2 Cd1 C31 26.3(3) . .
O4 Cd1 C31 108.0(4) . .
N9 Cd2 N3 93.0(3) . .
N9 Cd2 N5 91.6(3) . 1_655
N3 Cd2 N5 175.2(3) . 1_655
N9 Cd2 O7 137.8(3) . .
N3 Cd2 O7 90.9(3) . .
N5 Cd2 O7 86.7(3) 1_655 .
N9 Cd2 O8 139.1(3) . .
N3 Cd2 O8 84.5(3) . .
N5 Cd2 O8 91.2(3) 1_655 .
O7 Cd2 O8 83.1(3) . .
N9 Cd2 O6 84.4(3) . .
N3 Cd2 O6 88.7(4) . .
N5 Cd2 O6 93.1(3) 1_655 .
O7 Cd2 O6 53.7(3) . .
O8 Cd2 O6 136.1(3) . .
N9 Cd2 O9 87.8(3) . .
N3 Cd2 O9 93.2(3) . .
N5 Cd2 O9 85.6(3) 1_655 .
O7 Cd2 O9 133.9(3) . .
O8 Cd2 O9 51.8(3) . .
O6 Cd2 O9 172.0(3) . .
N9 Cd2 C39 111.3(4) . .
N3 Cd2 C39 90.5(4) . .
N5 Cd2 C39 89.1(4) 1_655 .
O7 Cd2 C39 26.6(3) . .
O8 Cd2 C39 109.5(4) . .
O6 Cd2 C39 27.1(3) . .
O9 Cd2 C39 160.3(4) . .
C7 N1 C8 103.3(9) . .
C7 N1 Cd1 125.1(7) . .
C8 N1 Cd1 127.9(7) . .
C7 N2 C9 106.3(9) . .
C7 N2 C2 127.3(9) . .
C9 N2 C2 125.8(9) . .
C10 N3 C11 105.4(10) . .
C10 N3 Cd2 128.9(8) . .
C11 N3 Cd2 123.2(8) . .
C10 N4 C12 106.0(9) . .
C10 N4 C4 128.0(9) . .
C12 N4 C4 125.4(10) . .
C13 N5 C14 105.2(10) . .
C13 N5 Cd2 132.3(8) . 1_455
C14 N5 Cd2 121.4(8) . 1_455
C13 N6 C15 108.0(10) . .
C13 N6 C6 126.0(9) . .
C15 N6 C6 125.8(10) . .
C22 N7 C23 106.1(10) . .
C22 N7 Cd1 131.7(8) . .
C23 N7 Cd1 121.7(8) . .
C57 N8 C22 105.9(9) . .
C57 N8 C17 127.5(10) . .
C22 N8 C17 126.6(10) . .
C25 N9 C26 102.5(10) . .
C25 N9 Cd2 130.6(8) . .
C26 N9 Cd2 125.0(8) . .
C25 N10 C27 102.6(10) . .
C25 N10 C19 131.0(10) . .
C27 N10 C19 126.1(9) . .
C29 N11 C30 103.8(10) . .
C29 N11 Cd1 123.3(8) . 1_655
C30 N11 Cd1 129.6(8) . 1_655
C28 N12 C30 103.7(10) . .
C28 N12 C21 129.8(11) . .
C30 N12 C21 126.1(10) . .
O5 N13 O4 119.8(11) . .
O5 N13 O3 121.5(10) . .
O4 N13 O3 118.7(9) . .
O10 N14 O9 119.5(12) . .
O10 N14 O8 124.9(12) . .
O9 N14 O8 115.5(9) . .
C2 C1 C6 116.8(10) . .
C2 C1 H1 121.6 . .
C6 C1 H1 121.6 . .
C1 C2 C3 122.9(10) . .
C1 C2 N2 118.9(9) . .
C3 C2 N2 118.1(10) . .
C4 C3 C2 117.4(11) . .
C4 C3 H3 121.3 . .
C2 C3 H3 121.3 . .
C3 C4 C5 123.5(11) . .
C3 C4 N4 119.9(10) . .
C5 C4 N4 116.6(10) . .
C4 C5 C6 117.0(11) . .
C4 C5 H5 121.5 . .
C6 C5 H5 121.5 . .
C5 C6 C1 121.9(11) . .
C5 C6 N6 119.8(10) . .
C1 C6 N6 118.3(10) . .
N1 C7 N2 113.5(9) . .
N1 C7 H7 123.3 . .
N2 C7 H7 123.3 . .
C9 C8 N1 112.0(10) . .
C9 C8 H8 124.0 . .
N1 C8 H8 124.0 . .
C8 C9 N2 104.8(11) . .
C8 C9 H9 127.6 . .
N2 C9 H9 127.6 . .
N3 C10 N4 112.7(10) . .
N3 C10 H10 123.6 . .
N4 C10 H10 123.6 . .
N3 C11 C12 112.5(11) . .
N3 C11 H11 123.8 . .
C12 C11 H11 123.8 . .
C11 C12 N4 103.4(11) . .
C11 C12 H12 128.3 . .
N4 C12 H12 128.3 . .
N5 C13 N6 110.9(10) . .
N5 C13 H13 124.5 . .
N6 C13 H13 124.5 . .
N5 C14 C15 111.2(11) . .
N5 C14 H14 124.4 . .
C15 C14 H14 124.4 . .
C14 C15 N6 104.8(11) . .
C14 C15 H15 127.6 . .
N6 C15 H15 127.6 . .
C21 C16 C17 117.4(10) . .
C21 C16 H16 121.3 . .
C17 C16 H16 121.3 . .
N8 C17 C18 120.0(10) . .
N8 C17 C16 118.7(10) . .
C18 C17 C16 121.3(10) . .
C19 C18 C17 118.0(10) . .
C19 C18 H18 121.0 . .
C17 C18 H18 121.0 . .
C20 C19 C18 122.8(11) . .
C20 C19 N10 118.1(10) . .
C18 C19 N10 118.5(9) . .
C19 C20 C21 118.2(10) . .
C19 C20 H20 120.9 . .
C21 C20 H20 120.9 . .
C20 C21 C16 121.8(10) . .
C20 C21 N12 121.6(10) . .
C16 C21 N12 116.2(10) . .
N7 C22 N8 111.4(10) . .
N7 C22 H22 124.3 . .
N8 C22 H22 124.3 . .
C57 C23 N7 109.7(11) . .
C57 C23 H23 125.1 . .
N7 C23 H23 125.1 . .
N9 C25 N10 119.4(11) . .
N9 C25 H25 120.3 . .
N10 C25 H25 120.3 . .
N9 C26 C27 110.5(11) . .
N9 C26 H26 124.8 . .
C27 C26 H26 124.8 . .
C26 C27 N10 104.4(10) . .
C26 C27 H27 127.8 . .
N10 C27 H27 127.8 . .
N12 C28 C29 109.0(12) . .
N12 C28 H28 125.5 . .
C29 C28 H28 125.5 . .
N11 C29 C28 110.3(11) . .
N11 C29 H29 124.9 . .
C28 C29 H29 124.9 . .
N11 C30 N12 113.2(10) . .
N11 C30 H30 123.4 . .
N12 C30 H30 123.4 . .
O2 C31 O1 127.9(12) . .
O2 C31 C32 117.0(12) . .
O1 C31 C32 114.9(12) . .
O2 C31 Cd1 66.9(7) . .
O1 C31 Cd1 61.0(6) . .
C32 C31 Cd1 175.6(10) . .
C33 C32 C36 119.6(13) . .
C33 C32 C31 121.9(13) . .
C36 C32 C31 118.2(12) . .
C32 C33 C34 122.8(15) . .
C32 C33 H33 118.6 . .
C34 C33 H33 118.6 . .
C35 C34 C33 125.9(14) . .
C35 C34 C34 115.0(16) . 2_566
C33 C34 C34 119.0(19) . 2_566
C36 C35 C34 125.5(15) 2_566 .
C36 C35 H35 117.2 2_566 .
C34 C35 H35 117.2 . .
C35 C36 C32 117.8(15) 2_566 .
C35 C36 H36 121.1 2_566 .
C32 C36 H36 121.1 . .
O7 C39 O6 121.4(12) . .
O7 C39 C40 120.1(13) . .
O6 C39 C40 118.5(13) . .
O7 C39 Cd2 59.0(6) . .
O6 C39 Cd2 62.4(6) . .
C40 C39 Cd2 179.1(12) . .
C41 C40 C44 118.2(13) . .
C41 C40 C39 121.6(14) . .
C44 C40 C39 120.1(13) . .
C40 C41 C42 122.3(16) . .
C40 C41 H41 118.9 . .
C42 C41 H41 118.9 . .
C42 C42 C43 124.6(18) 2_676 .
C42 C42 C41 114.8(19) 2_676 .
C43 C42 C41 120.4(14) . .
C44 C43 C42 118.3(16) 2_676 .
C44 C43 H43 120.8 2_676 .
C42 C43 H43 120.8 . .
C43 C44 C40 121.6(16) 2_676 .
C43 C44 H44 119.2 2_676 .
C40 C44 H44 119.2 . .
C23 C57 N8 106.9(10) . .
C23 C57 H57 126.5 . .
N8 C57 H57 126.5 . .
C31 O1 Cd1 91.5(7) . .
C31 O2 Cd1 86.7(8) . .
N13 O3 Cd1 95.0(6) . .
N13 O4 Cd1 93.1(6) . .
C39 O6 Cd2 90.5(8) . .
C39 O7 Cd2 94.4(8) . .
N14 O8 Cd2 97.2(7) . .
N14 O9 Cd2 95.4(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N11 2.287(9) 1_455
Cd1 N1 2.292(8) .
Cd1 N7 2.307(9) .
Cd1 O1 2.356(8) .
Cd1 O3 2.457(8) .
Cd1 O2 2.481(8) .
Cd1 O4 2.504(8) .
Cd1 C31 2.692(12) .
Cd2 N9 2.267(9) .
Cd2 N3 2.268(9) .
Cd2 N5 2.314(9) 1_655
Cd2 O7 2.374(9) .
Cd2 O8 2.433(8) .
Cd2 O6 2.445(8) .
Cd2 O9 2.478(8) .
Cd2 C39 2.760(12) .
N1 C7 1.277(12) .
N1 C8 1.367(14) .
N2 C7 1.324(12) .
N2 C9 1.366(13) .
N2 C2 1.452(13) .
N3 C10 1.280(13) .
N3 C11 1.329(14) .
N4 C10 1.341(13) .
N4 C12 1.393(14) .
N4 C4 1.472(14) .
N5 C13 1.296(13) .
N5 C14 1.330(15) .
N6 C13 1.323(13) .
N6 C15 1.337(15) .
N6 C6 1.464(14) .
N7 C22 1.298(13) .
N7 C23 1.368(14) .
N8 C57 1.358(15) .
N8 C22 1.381(13) .
N8 C17 1.396(13) .
N9 C25 1.250(14) .
N9 C26 1.361(14) .
N10 C25 1.306(13) .
N10 C27 1.409(15) .
N10 C19 1.420(14) .
N11 C29 1.313(15) .
N11 C30 1.325(13) .
N12 C28 1.327(16) .
N12 C30 1.333(14) .
N12 C21 1.406(13) .
N13 O5 1.248(11) .
N13 O4 1.284(12) .
N13 O3 1.294(12) .
N14 O10 1.227(12) .
N14 O9 1.263(13) .
N14 O8 1.274(13) .
C1 C2 1.369(14) .
C1 C6 1.392(14) .
C1 H1 0.9300 .
C2 C3 1.370(15) .
C3 C4 1.347(15) .
C3 H3 0.9300 .
C4 C5 1.368(15) .
C5 C6 1.374(15) .
C5 H5 0.9300 .
C7 H7 0.9300 .
C8 C9 1.313(16) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.347(16) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 C15 1.335(17) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C21 1.396(15) .
C16 C17 1.412(14) .
C16 H16 0.9300 .
C17 C18 1.395(14) .
C18 C19 1.374(15) .
C18 H18 0.9300 .
C19 C20 1.376(14) .
C20 C21 1.387(15) .
C20 H20 0.9300 .
C22 H22 0.9300 .
C23 C57 1.357(17) .
C23 H23 0.9300 .
C25 H25 0.9300 .
C26 C27 1.373(16) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 C29 1.333(17) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 O2 1.197(15) .
C31 O1 1.242(15) .
C31 C32 1.546(16) .
C32 C33 1.306(19) .
C32 C36 1.472(19) .
C33 C34 1.415(19) .
C33 H33 0.9300 .
C34 C35 1.40(2) .
C34 C34 1.46(3) 2_566
C35 C36 1.333(18) 2_566
C35 H35 0.9300 .
C36 H36 0.9300 .
C39 O7 1.238(15) .
C39 O6 1.259(15) .
C39 C40 1.487(16) .
C40 C41 1.38(2) .
C40 C44 1.43(2) .
C41 C42 1.432(19) .
C41 H41 0.9300 .
C42 C42 1.37(3) 2_676
C42 C43 1.42(2) .
C43 C44 1.32(2) 2_676
C43 H43 0.9300 .
C44 H44 0.9300 .
C57 H57 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C28 H28 O8 0.93 2.55 3.317(16) 140.0 1_545
C27 H27 O10 0.93 2.65 3.301(17) 127.1 2_675
C22 H22 O3 0.93 2.65 3.313(14) 128.5 2_565
C12 H12 O4 0.93 2.62 3.285(14) 129.2 1_565
C7 H7 O2 0.93 2.53 3.107(13) 120.1 .
C5 H5 O4 0.93 2.61 3.491(15) 157.3 1_565
C5 H5 O4 0.93 2.61 3.491(15) 157.3 1_565
C7 H7 O2 0.93 2.53 3.107(13) 120.1 .
C12 H12 O4 0.93 2.62 3.285(14) 129.2 1_565
C22 H22 O3 0.93 2.65 3.313(14) 128.5 2_565
C27 H27 O10 0.93 2.65 3.301(17) 127.1 2_675
C28 H28 O8 0.93 2.55 3.317(16) 140.0 1_545
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
C6 C1 C2 C3 2.8(16) . .
C6 C1 C2 N2 -179.8(9) . .
C7 N2 C2 C1 -53.0(15) . .
C9 N2 C2 C1 136.7(12) . .
C7 N2 C2 C3 124.4(11) . .
C9 N2 C2 C3 -45.9(15) . .
C1 C2 C3 C4 -0.1(17) . .
N2 C2 C3 C4 -177.4(10) . .
C2 C3 C4 C5 -5.8(18) . .
C2 C3 C4 N4 174.9(10) . .
C10 N4 C4 C3 3.5(18) . .
C12 N4 C4 C3 -165.9(12) . .
C10 N4 C4 C5 -175.8(11) . .
C12 N4 C4 C5 14.8(17) . .
C3 C4 C5 C6 8.2(18) . .
N4 C4 C5 C6 -172.4(10) . .
C4 C5 C6 C1 -5.1(17) . .
C4 C5 C6 N6 176.0(10) . .
C2 C1 C6 C5 -0.1(17) . .
C2 C1 C6 N6 178.8(9) . .
C13 N6 C6 C5 156.0(11) . .
C15 N6 C6 C5 -17.9(18) . .
C13 N6 C6 C1 -23.0(16) . .
C15 N6 C6 C1 163.1(13) . .
C8 N1 C7 N2 2.4(12) . .
Cd1 N1 C7 N2 162.0(7) . .
C9 N2 C7 N1 -3.0(13) . .
C2 N2 C7 N1 -174.8(9) . .
C7 N1 C8 C9 -0.8(14) . .
Cd1 N1 C8 C9 -159.7(9) . .
N1 C8 C9 N2 -0.9(15) . .
C7 N2 C9 C8 2.2(14) . .
C2 N2 C9 C8 174.2(10) . .
C11 N3 C10 N4 -1.6(14) . .
Cd2 N3 C10 N4 160.4(8) . .
C12 N4 C10 N3 0.2(14) . .
C4 N4 C10 N3 -170.8(11) . .
C10 N3 C11 C12 2.5(16) . .
Cd2 N3 C11 C12 -160.9(9) . .
N3 C11 C12 N4 -2.3(16) . .
C10 N4 C12 C11 1.3(14) . .
C4 N4 C12 C11 172.6(11) . .
C14 N5 C13 N6 2.1(13) . .
Cd2 N5 C13 N6 169.7(7) 1_455 .
C15 N6 C13 N5 -2.2(14) . .
C6 N6 C13 N5 -177.0(10) . .
C13 N5 C14 C15 -1.2(16) . .
Cd2 N5 C14 C15 -170.5(10) 1_455 .
N5 C14 C15 N6 -0.1(17) . .
C13 N6 C15 C14 1.4(16) . .
C6 N6 C15 C14 176.2(11) . .
C57 N8 C17 C18 -158.5(12) . .
C22 N8 C17 C18 24.9(15) . .
C57 N8 C17 C16 20.6(17) . .
C22 N8 C17 C16 -155.9(10) . .
C21 C16 C17 N8 178.4(9) . .
C21 C16 C17 C18 -2.5(15) . .
N8 C17 C18 C19 -175.6(9) . .
C16 C17 C18 C19 5.2(15) . .
C17 C18 C19 C20 -7.6(15) . .
C17 C18 C19 N10 -178.0(8) . .
C25 N10 C19 C20 -128.0(12) . .
C27 N10 C19 C20 44.8(15) . .
C25 N10 C19 C18 42.8(15) . .
C27 N10 C19 C18 -144.4(11) . .
C18 C19 C20 C21 7.1(16) . .
N10 C19 C20 C21 177.5(9) . .
C19 C20 C21 C16 -4.1(16) . .
C19 C20 C21 N12 -176.4(9) . .
C17 C16 C21 C20 1.9(16) . .
C17 C16 C21 N12 174.6(9) . .
C28 N12 C21 C20 166.1(13) . .
C30 N12 C21 C20 -5.9(17) . .
C28 N12 C21 C16 -6.6(18) . .
C30 N12 C21 C16 -178.7(10) . .
C23 N7 C22 N8 0.7(12) . .
Cd1 N7 C22 N8 -171.3(7) . .
C57 N8 C22 N7 -1.4(13) . .
C17 N8 C22 N7 175.8(9) . .
C22 N7 C23 C57 0.2(15) . .
Cd1 N7 C23 C57 173.2(9) . .
C26 N9 C25 N10 6.6(14) . .
Cd2 N9 C25 N10 -157.7(7) . .
C27 N10 C25 N9 -2.3(13) . .
C19 N10 C25 N9 171.8(10) . .
C25 N9 C26 C27 -8.3(14) . .
Cd2 N9 C26 C27 157.2(9) . .
N9 C26 C27 N10 7.2(15) . .
C25 N10 C27 C26 -3.2(13) . .
C19 N10 C27 C26 -177.6(10) . .
C30 N12 C28 C29 0.7(16) . .
C21 N12 C28 C29 -172.7(12) . .
C30 N11 C29 C28 -1.3(17) . .
Cd1 N11 C29 C28 159.8(10) 1_655 .
N12 C28 C29 N11 0.4(19) . .
C29 N11 C30 N12 1.8(14) . .
Cd1 N11 C30 N12 -157.7(7) 1_655 .
C28 N12 C30 N11 -1.6(14) . .
C21 N12 C30 N11 172.2(10) . .
O2 C31 C32 C33 -176.3(16) . .
O1 C31 C32 C33 9(2) . .
O2 C31 C32 C36 -2(2) . .
O1 C31 C32 C36 -177.3(14) . .
C36 C32 C33 C34 6(3) . .
C31 C32 C33 C34 179.6(16) . .
C32 C33 C34 C35 177.7(19) . .
C32 C33 C34 C34 -4(4) . 2_566
C33 C34 C35 C36 179(2) . 2_566
C34 C34 C35 C36 1(4) 2_566 2_566
C33 C32 C36 C35 -4(3) . 2_566
C31 C32 C36 C35 -178.5(16) . 2_566
O7 C39 C40 C41 176.7(14) . .
O6 C39 C40 C41 -1(2) . .
O7 C39 C40 C44 -3(2) . .
O6 C39 C40 C44 179.4(15) . .
C44 C40 C41 C42 -3(3) . .
C39 C40 C41 C42 177.3(14) . .
C40 C41 C42 C42 4(3) . 2_676
C40 C41 C42 C43 179.3(17) . .
C42 C42 C43 C44 -5(4) 2_676 2_676
C41 C42 C43 C44 -179.6(19) . 2_676
C41 C40 C44 C43 3(3) . 2_676
C39 C40 C44 C43 -177.6(18) . 2_676
N7 C23 C57 N8 -1.1(16) . .
C22 N8 C57 C23 1.4(15) . .
C17 N8 C57 C23 -175.7(11) . .
O2 C31 O1 Cd1 3.7(16) . .
C32 C31 O1 Cd1 178.1(10) . .
O1 C31 O2 Cd1 -3.6(15) . .
C32 C31 O2 Cd1 -177.9(11) . .
O5 N13 O3 Cd1 179.3(9) . .
O4 N13 O3 Cd1 -3.0(10) . .
O5 N13 O4 Cd1 -179.3(9) . .
O3 N13 O4 Cd1 3.0(10) . .
O7 C39 O6 Cd2 2.9(13) . .
C40 C39 O6 Cd2 -179.6(11) . .
O6 C39 O7 Cd2 -3.0(14) . .
C40 C39 O7 Cd2 179.6(11) . .
O10 N14 O8 Cd2 178.8(10) . .
O9 N14 O8 Cd2 -2.1(10) . .
O10 N14 O9 Cd2 -178.8(9) . .
O8 N14 O9 Cd2 2.1(10) . .
