#------------------------------------------------------------------------------
#$Date: 2019-11-05 19:41:40 +0200 (Tue, 05 Nov 2019) $
#$Revision: 223351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/17/7701754.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_7701754
loop_
_publ_author_name
'Zhao, Na'
'Li, Yu'
'Gu, Jin-Zhong'
'Kirillova, Marina V.'
'Kirillov, Alexander M.'
_publ_section_title
;
 Hydrothermal generation, structural versatility and properties of
 metal(ii)-organic architectures driven by a pyridine-tricarboxylic acid.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8361
_journal_page_last               8374
_journal_paper_doi               10.1039/c9dt01253b
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C100 H84 Cd4 Cl2 N14 O24'
_chemical_formula_weight         2386.31
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-10-30 deposited with the CCDC.	2019-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                117.723(6)
_cell_angle_beta                 102.004(4)
_cell_angle_gamma                96.874(4)
_cell_formula_units_Z            1
_cell_length_a                   10.9104(4)
_cell_length_b                   15.8917(10)
_cell_length_c                   16.6750(10)
_cell_measurement_reflns_used    14839
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.049
_cell_measurement_theta_min      3.435
_cell_volume                     2423.9(3)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APE-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0675
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14839
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         3.435
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.004
_exptl_absorpt_correction_T_max  0.824
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.818
_exptl_transmission_factor_min   0.776
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         8542
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0538P)²+1.4173P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1278
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6210
_reflns_number_total             8542
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt01253b2.cif
_cod_data_source_block           353-9Cd
_cod_database_code               7701754
_shelx_shelxl_version_number     2014/7
_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   0.766
_shelx_estimated_absorpt_t_max   0.824
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 0.87173(3) 0.62471(3) 0.47263(3) 0.03931(13) Uani 1 1 d . .
Cd2 Cd 0.61569(4) 1.16429(3) 0.87147(3) 0.04993(14) Uani 1 1 d . .
N1 N 0.9443(4) 0.7777(3) 0.6117(3) 0.0401(10) Uani 1 1 d . .
N2 N 0.7335(4) 0.4813(3) 0.3424(3) 0.0460(11) Uani 1 1 d . .
N3 N 0.6570(4) 0.6206(3) 0.4819(3) 0.0476(11) Uani 1 1 d . .
N4 N 0.5360(5) 1.1658(4) 0.7289(4) 0.0610(13) Uani 1 1 d . .
N5 N 0.4533(5) 1.0172(4) 0.7605(4) 0.0627(14) Uani 1 1 d . .
N6 N 0.4447(4) 1.2402(3) 0.9255(3) 0.0531(12) Uani 1 1 d . .
N7 N 0.6960(5) 1.3389(3) 0.9731(3) 0.0555(12) Uani 1 1 d . .
O1 O 0.9265(3) 0.6005(2) 0.5998(3) 0.0475(9) Uani 1 1 d . .
O2 O 0.9803(4) 0.6703(3) 0.7565(3) 0.0619(11) Uani 1 1 d . .
O3 O 1.1159(3) 1.2972(3) 0.6101(3) 0.0521(10) Uani 1 1 d . .
O4 O 0.9604(4) 1.3454(3) 0.6745(3) 0.0652(12) Uani 1 1 d . .
O5 O 0.8128(4) 1.1763(3) 0.8467(3) 0.0710(12) Uani 1 1 d . .
O6 O 0.7441(4) 1.0200(3) 0.7327(3) 0.0713(12) Uani 1 1 d . .
O7 O 1.0607(3) 0.5839(2) 0.4443(3) 0.0473(9) Uani 1 1 d . .
H1W H 1.0648 0.5259 0.4307 0.057 Uiso 1 1 d R U
H2W H 1.0541 0.6067 0.4069 0.057 Uiso 1 1 d R U
O8 O 0.6646(5) 0.8629(4) 0.7605(5) 0.129(2) Uani 1 1 d . .
H3W H 0.6882 0.9099 0.7514 0.155 Uiso 1 1 d R U
H4W H 0.6979 0.9062 0.8228 0.155 Uiso 1 1 d R U
O9 O 0.8199(7) 0.4523(6) 0.7938(5) 0.180(3) Uani 1 1 d . .
H5W H 0.8617 0.4193 0.7578 0.216 Uiso 1 1 d R U
H6W H 0.8622 0.5034 0.7913 0.216 Uiso 1 1 d R U
O10 O 0.9973(7) 0.7497(11) 0.9479(7) 0.303(8) Uani 1 1 d . .
H7W H 0.9892 0.7186 0.8874 0.364 Uiso 1 1 d R U
H8W H 1.0479 0.7685 1.0026 0.364 Uiso 1 1 d R U
O11 O 0.340(2) 0.0820(11) 0.0135(15) 0.57(2) Uani 1 1 d . .
H9W H 0.2898 0.0943 0.0039 0.684 Uiso 1 1 d R U
H10W H 0.3381 0.0272 0.0110 0.684 Uiso 1 1 d R U
O12 O 0.898(3) 0.9127(11) 0.9700(12) 0.497(18) Uani 1 1 d . .
H11W H 0.9300 0.8646 0.9642 0.596 Uiso 1 1 d R U
H12W H 0.8399 0.8709 0.9149 0.596 Uiso 1 1 d R U
C1 C 0.9589(5) 0.6741(4) 0.6833(4) 0.0423(12) Uani 1 1 d . .
C2 C 0.9691(5) 0.7752(3) 0.6925(4) 0.0387(11) Uani 1 1 d . .
C3 C 0.9523(5) 0.8645(3) 0.6160(4) 0.0423(12) Uani 1 1 d . .
H3 H 0.9369 0.8655 0.5595 0.051 Uiso 1 1 calc R U
C4 C 0.9823(5) 0.9525(3) 0.7001(4) 0.0388(11) Uani 1 1 d . .
C5 C 1.0065(5) 0.9494(4) 0.7832(4) 0.0513(14) Uani 1 1 d . .
H5 H 1.0259 1.0068 0.8414 0.062 Uiso 1 1 calc R U
C6 C 1.0017(5) 0.8603(4) 0.7791(4) 0.0516(14) Uani 1 1 d . .
H6 H 1.0205 0.8577 0.8348 0.062 Uiso 1 1 calc R U
C7 C 0.9975(5) 1.0454(3) 0.6970(3) 0.0358(11) Uani 1 1 d . .
C8 C 0.9279(4) 1.1160(3) 0.7346(3) 0.0381(11) Uani 1 1 d . .
C9 C 0.8214(5) 1.1011(4) 0.7756(4) 0.0473(13) Uani 1 1 d . .
C10 C 0.9486(5) 1.1983(3) 0.7253(3) 0.0385(11) Uani 1 1 d . .
H10 H 0.9052 1.2464 0.7522 0.046 Uiso 1 1 calc R U
C11 C 1.0314(4) 1.2115(3) 0.6774(4) 0.0379(11) Uani 1 1 d . .
C12 C 1.0353(5) 1.2917(3) 0.6524(4) 0.0406(12) Uani 1 1 d . .
C13 C 1.1009(5) 1.1428(4) 0.6421(4) 0.0466(13) Uani 1 1 d . .
H13 H 1.1586 1.1509 0.6108 0.056 Uiso 1 1 calc R U
C14 C 1.0840(5) 1.0620(4) 0.6536(4) 0.0495(14) Uani 1 1 d . .
H14 H 1.1333 1.0171 0.6312 0.059 Uiso 1 1 calc R U
C15 C 0.7719(6) 0.4154(4) 0.2758(4) 0.0621(16) Uani 1 1 d . .
H15 H 0.8594 0.4268 0.2805 0.075 Uiso 1 1 calc R U
C16 C 0.6886(8) 0.3295(5) 0.1990(5) 0.083(2) Uani 1 1 d . .
H16 H 0.7188 0.2845 0.1527 0.100 Uiso 1 1 calc R U
C17 C 0.5601(9) 0.3135(6) 0.1937(5) 0.090(3) Uani 1 1 d . .
H17 H 0.5024 0.2556 0.1440 0.108 Uiso 1 1 calc R U
C18 C 0.5151(6) 0.3814(5) 0.2604(5) 0.072(2) Uani 1 1 d . .
C19 C 0.6066(5) 0.4679(4) 0.3372(4) 0.0563(16) Uani 1 1 d . .
C20 C 0.3805(7) 0.3724(7) 0.2585(7) 0.093(3) Uani 1 1 d . .
H20 H 0.3183 0.3173 0.2087 0.112 Uiso 1 1 calc R U
C21 C 0.3440(7) 0.4406(8) 0.3258(7) 0.101(3) Uani 1 1 d . .
H21 H 0.2565 0.4320 0.3212 0.121 Uiso 1 1 calc R U
C22 C 0.4331(6) 0.5266(6) 0.4047(6) 0.074(2) Uani 1 1 d . .
C23 C 0.5666(5) 0.5404(4) 0.4089(4) 0.0502(14) Uani 1 1 d . .
C24 C 0.4010(7) 0.6002(7) 0.4803(7) 0.086(3) Uani 1 1 d . .
H24 H 0.3150 0.5941 0.4798 0.103 Uiso 1 1 calc R U
C25 C 0.4916(7) 0.6787(7) 0.5530(6) 0.084(2) Uani 1 1 d . .
H25 H 0.4698 0.7265 0.6030 0.100 Uiso 1 1 calc R U
C26 C 0.6200(6) 0.6860(5) 0.5509(5) 0.0664(17) Uani 1 1 d . .
H26 H 0.6831 0.7402 0.6011 0.080 Uiso 1 1 calc R U
C27 C 0.5722(8) 1.2389(6) 0.7143(6) 0.085(2) Uani 1 1 d . .
H27 H 0.6312 1.2960 0.7641 0.102 Uiso 1 1 calc R U
C28 C 0.5252(10) 1.2332(9) 0.6274(8) 0.112(3) Uani 1 1 d . .
H28 H 0.5525 1.2858 0.6195 0.135 Uiso 1 1 calc R U
C29 C 0.4388(11) 1.1496(11) 0.5537(7) 0.119(4) Uani 1 1 d . .
H29 H 0.4058 1.1454 0.4955 0.143 Uiso 1 1 calc R U
C30 C 0.3999(8) 1.0705(8) 0.5658(6) 0.094(3) Uani 1 1 d . .
C31 C 0.4493(6) 1.0812(5) 0.6555(5) 0.0669(18) Uani 1 1 d . .
C32 C 0.3114(10) 0.9797(10) 0.4911(7) 0.127(5) Uani 1 1 d . .
H32 H 0.2776 0.9723 0.4316 0.153 Uiso 1 1 calc R U
C33 C 0.2771(10) 0.9063(9) 0.5053(8) 0.132(5) Uani 1 1 d . .
H33 H 0.2232 0.8474 0.4543 0.158 Uiso 1 1 calc R U
C34 C 0.3196(6) 0.9143(6) 0.5959(6) 0.086(3) Uani 1 1 d . .
C35 C 0.4088(5) 1.0037(5) 0.6722(5) 0.0635(18) Uani 1 1 d . .
C36 C 0.2782(7) 0.8418(6) 0.6161(8) 0.108(4) Uani 1 1 d . .
H36 H 0.2206 0.7827 0.5685 0.130 Uiso 1 1 calc R U
C37 C 0.3221(8) 0.8579(6) 0.7049(9) 0.109(3) Uani 1 1 d . .
H37 H 0.2936 0.8105 0.7192 0.131 Uiso 1 1 calc R U
C38 C 0.4108(6) 0.9462(5) 0.7755(6) 0.079(2) Uani 1 1 d . .
H38 H 0.4412 0.9553 0.8361 0.095 Uiso 1 1 calc R U
C39 C 0.3204(6) 1.1949(5) 0.9017(5) 0.0720(19) Uani 1 1 d . .
H39 H 0.2924 1.1289 0.8549 0.086 Uiso 1 1 calc R U
C40 C 0.2324(6) 1.2391(6) 0.9416(6) 0.082(2) Uani 1 1 d . .
H40 H 0.1466 1.2044 0.9207 0.098 Uiso 1 1 calc R U
C41 C 0.2714(7) 1.3350(6) 1.0124(5) 0.080(2) Uani 1 1 d . .
H41 H 0.2128 1.3656 1.0416 0.096 Uiso 1 1 calc R U
C42 C 0.3993(6) 1.3869(4) 1.0408(4) 0.0575(15) Uani 1 1 d . .
C43 C 0.4835(5) 1.3367(4) 0.9943(4) 0.0468(13) Uani 1 1 d . .
C44 C 0.4463(8) 1.4870(5) 1.1137(5) 0.077(2) Uani 1 1 d . .
H44 H 0.3911 1.5193 1.1457 0.092 Uiso 1 1 calc R U
C45 C 0.5702(8) 1.5360(5) 1.1373(5) 0.077(2) Uani 1 1 d . .
H45 H 0.5989 1.6016 1.1850 0.093 Uiso 1 1 calc R U
C46 C 0.6569(7) 1.4882(4) 1.0900(4) 0.0657(17) Uani 1 1 d . .
C47 C 0.6158(5) 1.3882(4) 1.0189(4) 0.0491(14) Uani 1 1 d . .
C48 C 0.7859(8) 1.5355(5) 1.1099(5) 0.084(2) Uani 1 1 d . .
H48 H 0.8178 1.6014 1.1565 0.101 Uiso 1 1 calc R U
C49 C 0.8631(8) 1.4876(6) 1.0633(6) 0.094(3) Uani 1 1 d . .
H49 H 0.9479 1.5195 1.0761 0.113 Uiso 1 1 calc R U
C50 C 0.8135(6) 1.3871(5) 0.9939(5) 0.075(2) Uani 1 1 d . .
H50 H 0.8678 1.3539 0.9616 0.090 Uiso 1 1 calc R U
Cl1 Cl 0.6719(2) 1.11281(13) 0.99268(12) 0.0850(6) 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'
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'
Cl Cl 0.1484 0.1585 '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
O3 Cd1 O1 156.63(13) 2_776 .
O3 Cd1 O7 86.80(12) 2_776 .
O1 Cd1 O7 86.50(12) . .
O3 Cd1 N2 93.92(14) 2_776 .
O1 Cd1 N2 109.02(14) . .
O7 Cd1 N2 95.71(14) . .
O3 Cd1 N1 88.35(14) 2_776 .
O1 Cd1 N1 71.55(13) . .
O7 Cd1 N1 103.53(13) . .
N2 Cd1 N1 160.73(15) . .
O3 Cd1 N3 101.52(14) 2_776 .
O1 Cd1 N3 90.45(14) . .
O7 Cd1 N3 164.70(14) . .
N2 Cd1 N3 71.14(16) . .
N1 Cd1 N3 89.65(15) . .
O5 Cd2 N4 86.44(17) . .
O5 Cd2 N5 117.05(17) . .
N4 Cd2 N5 70.6(2) . .
O5 Cd2 N7 82.86(17) . .
N4 Cd2 N7 96.54(18) . .
N5 Cd2 N7 154.46(17) . .
O5 Cd2 N6 150.36(16) . .
N4 Cd2 N6 87.96(16) . .
N5 Cd2 N6 88.18(16) . .
N7 Cd2 N6 68.91(16) . .
O5 Cd2 Cl1 96.69(12) . .
N4 Cd2 Cl1 164.07(14) . .
N5 Cd2 Cl1 94.23(15) . .
N7 Cd2 Cl1 99.34(12) . .
N6 Cd2 Cl1 96.61(12) . .
C2 N1 C3 119.0(4) . .
C2 N1 Cd1 115.3(3) . .
C3 N1 Cd1 125.4(3) . .
C15 N2 C19 120.0(5) . .
C15 N2 Cd1 123.8(4) . .
C19 N2 Cd1 116.1(4) . .
C26 N3 C23 118.7(5) . .
C26 N3 Cd1 126.7(4) . .
C23 N3 Cd1 114.5(4) . .
C27 N4 C31 118.9(6) . .
C27 N4 Cd2 125.5(5) . .
C31 N4 Cd2 115.6(4) . .
C38 N5 C35 118.2(6) . .
C38 N5 Cd2 126.1(5) . .
C35 N5 Cd2 115.5(4) . .
C39 N6 C43 116.8(5) . .
C39 N6 Cd2 126.9(4) . .
C43 N6 Cd2 115.9(3) . .
C50 N7 C47 118.2(5) . .
C50 N7 Cd2 124.5(4) . .
C47 N7 Cd2 116.9(3) . .
C1 O1 Cd1 119.0(3) . .
C12 O3 Cd1 129.6(3) . 2_776
C9 O5 Cd2 114.3(4) . .
Cd1 O7 H1W 116.0 . .
Cd1 O7 H2W 89.1 . .
H1W O7 H2W 126.7 . .
H3W O8 H4W 87.0 . .
H5W O9 H6W 84.6 . .
H7W O10 H8W 143.9 . .
H9W O11 H10W 121.3 . .
H11W O12 H12W 86.7 . .
O2 C1 O1 125.4(5) . .
O2 C1 C2 117.7(5) . .
O1 C1 C2 116.9(5) . .
N1 C2 C6 120.9(4) . .
N1 C2 C1 116.8(4) . .
C6 C2 C1 122.3(5) . .
N1 C3 C4 123.3(5) . .
N1 C3 H3 118.3 . .
C4 C3 H3 118.3 . .
C3 C4 C5 117.3(5) . .
C3 C4 C7 118.7(5) . .
C5 C4 C7 123.7(5) . .
C6 C5 C4 119.5(5) . .
C6 C5 H5 120.3 . .
C4 C5 H5 120.3 . .
C2 C6 C5 119.9(5) . .
C2 C6 H6 120.1 . .
C5 C6 H6 120.1 . .
C14 C7 C8 118.3(4) . .
C14 C7 C4 117.6(4) . .
C8 C7 C4 124.2(4) . .
C10 C8 C7 118.6(4) . .
C10 C8 C9 118.3(4) . .
C7 C8 C9 122.8(4) . .
O6 C9 O5 125.4(5) . .
O6 C9 C8 118.0(5) . .
O5 C9 C8 116.4(5) . .
C11 C10 C8 122.3(4) . .
C11 C10 H10 118.9 . .
C8 C10 H10 118.9 . .
C13 C11 C10 118.7(4) . .
C13 C11 C12 119.1(5) . .
C10 C11 C12 121.7(4) . .
O4 C12 O3 125.7(5) . .
O4 C12 C11 118.5(5) . .
O3 C12 C11 115.8(4) . .
C11 C13 C14 119.4(5) . .
C11 C13 H13 120.3 . .
C14 C13 H13 120.3 . .
C7 C14 C13 122.6(5) . .
C7 C14 H14 118.7 . .
C13 C14 H14 118.7 . .
N2 C15 C16 123.3(7) . .
N2 C15 H15 118.4 . .
C16 C15 H15 118.4 . .
C17 C16 C15 117.5(7) . .
C17 C16 H16 121.2 . .
C15 C16 H16 121.2 . .
C18 C17 C16 121.2(7) . .
C18 C17 H17 119.4 . .
C16 C17 H17 119.4 . .
C17 C18 C19 118.0(7) . .
C17 C18 C20 124.9(7) . .
C19 C18 C20 117.1(8) . .
N2 C19 C23 119.3(5) . .
N2 C19 C18 120.0(6) . .
C23 C19 C18 120.8(6) . .
C21 C20 C18 121.7(7) . .
C21 C20 H20 119.1 . .
C18 C20 H20 119.1 . .
C20 C21 C22 122.7(7) . .
C20 C21 H21 118.7 . .
C22 C21 H21 118.7 . .
C24 C22 C21 125.4(7) . .
C24 C22 C23 116.6(7) . .
C21 C22 C23 118.0(8) . .
N3 C23 C19 118.9(5) . .
N3 C23 C22 121.3(6) . .
C19 C23 C22 119.7(6) . .
C25 C24 C22 121.6(6) . .
C25 C24 H24 119.2 . .
C22 C24 H24 119.2 . .
C24 C25 C26 117.7(7) . .
C24 C25 H25 121.2 . .
C26 C25 H25 121.2 . .
N3 C26 C25 124.1(7) . .
N3 C26 H26 118.0 . .
C25 C26 H26 118.0 . .
N4 C27 C28 122.4(9) . .
N4 C27 H27 118.8 . .
C28 C27 H27 118.8 . .
C29 C28 C27 119.4(9) . .
C29 C28 H28 120.3 . .
C27 C28 H28 120.3 . .
C28 C29 C30 119.9(9) . .
C28 C29 H29 120.0 . .
C30 C29 H29 120.0 . .
C29 C30 C31 118.0(9) . .
C29 C30 C32 123.1(10) . .
C31 C30 C32 118.9(10) . .
N4 C31 C30 121.3(8) . .
N4 C31 C35 118.6(6) . .
C30 C31 C35 120.0(8) . .
C33 C32 C30 121.3(12) . .
C33 C32 H32 119.4 . .
C30 C32 H32 119.4 . .
C32 C33 C34 122.4(11) . .
C32 C33 H33 118.8 . .
C34 C33 H33 118.8 . .
C36 C34 C33 124.5(9) . .
C36 C34 C35 117.6(8) . .
C33 C34 C35 118.0(10) . .
N5 C35 C31 119.1(6) . .
N5 C35 C34 121.5(7) . .
C31 C35 C34 119.3(8) . .
C37 C36 C34 119.6(8) . .
C37 C36 H36 120.2 . .
C34 C36 H36 120.2 . .
C36 C37 C38 119.7(9) . .
C36 C37 H37 120.1 . .
C38 C37 H37 120.1 . .
N5 C38 C37 123.3(8) . .
N5 C38 H38 118.3 . .
C37 C38 H38 118.3 . .
N6 C39 C40 124.2(6) . .
N6 C39 H39 117.9 . .
C40 C39 H39 117.9 . .
C39 C40 C41 119.3(7) . .
C39 C40 H40 120.3 . .
C41 C40 H40 120.3 . .
C40 C41 C42 119.6(6) . .
C40 C41 H41 120.2 . .
C42 C41 H41 120.2 . .
C41 C42 C43 117.6(6) . .
C41 C42 C44 122.6(6) . .
C43 C42 C44 119.8(6) . .
N6 C43 C42 122.4(5) . .
N6 C43 C47 117.9(5) . .
C42 C43 C47 119.7(5) . .
C45 C44 C42 121.0(7) . .
C45 C44 H44 119.5 . .
C42 C44 H44 119.5 . .
C44 C45 C46 120.6(6) . .
C44 C45 H45 119.7 . .
C46 C45 H45 119.7 . .
C48 C46 C47 116.2(6) . .
C48 C46 C45 123.4(6) . .
C47 C46 C45 120.4(6) . .
N7 C47 C46 122.5(6) . .
N7 C47 C43 119.1(5) . .
C46 C47 C43 118.4(6) . .
C49 C48 C46 121.1(7) . .
C49 C48 H48 119.5 . .
C46 C48 H48 119.5 . .
C48 C49 C50 118.6(7) . .
C48 C49 H49 120.7 . .
C50 C49 H49 120.7 . .
N7 C50 C49 123.4(7) . .
N7 C50 H50 118.3 . .
C49 C50 H50 118.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O3 2.257(3) 2_776
Cd1 O1 2.299(3) .
Cd1 O7 2.309(3) .
Cd1 N2 2.323(4) .
Cd1 N1 2.334(4) .
Cd1 N3 2.375(4) .
Cd2 O5 2.276(4) .
Cd2 N4 2.367(5) .
Cd2 N5 2.377(5) .
Cd2 N7 2.401(5) .
Cd2 N6 2.444(5) .
Cd2 Cl1 2.5048(18) .
N1 C2 1.337(6) .
N1 C3 1.338(6) .
N2 C15 1.312(7) .
N2 C19 1.354(7) .
N3 C26 1.321(7) .
N3 C23 1.355(7) .
N4 C27 1.326(8) .
N4 C31 1.373(8) .
N5 C38 1.316(8) .
N5 C35 1.355(8) .
N6 C39 1.338(7) .
N6 C43 1.362(7) .
N7 C50 1.297(7) .
N7 C47 1.359(7) .
O1 C1 1.270(6) .
O2 C1 1.225(6) .
O3 C12 1.255(6) .
O3 Cd1 2.257(3) 2_776
O4 C12 1.237(6) .
O5 C9 1.264(7) .
O6 C9 1.231(6) .
O7 H1W 0.8501 .
O7 H2W 0.8500 .
O8 H3W 0.8501 .
O8 H4W 0.8955 .
O9 H5W 0.8501 .
O9 H6W 0.9076 .
O10 H7W 0.8709 .
O10 H8W 0.8500 .
O11 H9W 0.6197 .
O11 H10W 0.8501 .
O12 H11W 0.8500 .
O12 H12W 0.8823 .
C1 C2 1.530(6) .
C2 C6 1.377(7) .
C3 C4 1.380(7) .
C3 H3 0.9300 .
C4 C5 1.382(7) .
C4 C7 1.491(6) .
C5 C6 1.380(7) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C14 1.374(7) .
C7 C8 1.405(6) .
C8 C10 1.386(6) .
C8 C9 1.513(7) .
C10 C11 1.381(7) .
C10 H10 0.9300 .
C11 C13 1.377(7) .
C11 C12 1.513(6) .
C13 C14 1.381(7) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 C16 1.386(9) .
C15 H15 0.9300 .
C16 C17 1.372(11) .
C16 H16 0.9300 .
C17 C18 1.371(11) .
C17 H17 0.9300 .
C18 C19 1.424(8) .
C18 C20 1.451(11) .
C19 C23 1.415(8) .
C20 C21 1.322(12) .
C20 H20 0.9300 .
C21 C22 1.421(11) .
C21 H21 0.9300 .
C22 C24 1.411(11) .
C22 C23 1.428(8) .
C24 C25 1.342(11) .
C24 H24 0.9300 .
C25 C26 1.402(8) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 C28 1.389(11) .
C27 H27 0.9300 .
C28 C29 1.365(13) .
C28 H28 0.9300 .
C29 C30 1.395(13) .
C29 H29 0.9300 .
C30 C31 1.401(10) .
C30 C32 1.435(14) .
C31 C35 1.424(9) .
C32 C33 1.320(15) .
C32 H32 0.9300 .
C33 C34 1.425(14) .
C33 H33 0.9300 .
C34 C36 1.394(12) .
C34 C35 1.435(9) .
C36 C37 1.345(13) .
C36 H36 0.9300 .
C37 C38 1.398(10) .
C37 H37 0.9300 .
C38 H38 0.9300 .
C39 C40 1.360(9) .
C39 H39 0.9300 .
C40 C41 1.363(9) .
C40 H40 0.9300 .
C41 C42 1.393(9) .
C41 H41 0.9300 .
C42 C43 1.406(8) .
C42 C44 1.420(9) .
C43 C47 1.442(8) .
C44 C45 1.353(9) .
C44 H44 0.9300 .
C45 C46 1.421(9) .
C45 H45 0.9300 .
C46 C48 1.406(10) .
C46 C47 1.410(8) .
C48 C49 1.330(10) .
C48 H48 0.9300 .
C49 C50 1.412(9) .
C49 H49 0.9300 .
C50 H50 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
C50 H50 O5 0.93 2.47 3.097(8) 125.2 .
C26 H26 O8 0.93 2.53 3.191(10) 128.2 .
C16 H16 Cl1 0.93 2.67 3.506(7) 149.4 1_544
C15 H15 O2 0.93 2.46 3.202(8) 137.4 2_766
O12 H11W O10 0.85 1.97 2.822(19) 177.9 .
O11 H10W Cl1 0.85 2.19 3.036(12) 178.2 2_666
O11 H9W O12 0.62 2.19 2.68(3) 138.2 2_666
O10 H8W O5 0.85 2.33 3.182(9) 178.7 2_777
O10 H7W O2 0.87 1.92 2.787(9) 170.9 .
O9 H5W O4 0.85 1.97 2.818(7) 178.7 1_545
O8 H3W O6 0.85 1.97 2.816(7) 179.0 .
O7 H2W O4 0.85 1.83 2.680(5) 179.5 2_776
O7 H2W O3 0.85 2.59 3.137(5) 123.1 2_776
O7 H1W O1 0.85 1.85 2.700(5) 179.6 2_766
C50 H50 O5 0.93 2.47 3.097(8) 125.2 .
C26 H26 O8 0.93 2.53 3.191(10) 128.2 .
C16 H16 Cl1 0.93 2.67 3.506(7) 149.4 1_544
C15 H15 O2 0.93 2.46 3.202(8) 137.4 2_766
O12 H11W O10 0.85 1.97 2.822(19) 177.9 .
O11 H10W Cl1 0.85 2.19 3.036(12) 178.2 2_666
O11 H9W O12 0.62 2.19 2.68(3) 138.2 2_666
O10 H8W O5 0.85 2.33 3.182(9) 178.7 2_777
O10 H7W O2 0.87 1.92 2.787(9) 170.9 .
O9 H5W O4 0.85 1.97 2.818(7) 178.7 1_545
O8 H3W O6 0.85 1.97 2.816(7) 179.0 .
O7 H2W O4 0.85 1.83 2.680(5) 179.5 2_776
O7 H2W O3 0.85 2.59 3.137(5) 123.1 2_776
O7 H1W O1 0.85 1.85 2.700(5) 179.6 2_766
O7 H1W O1 0.85 1.85 2.700(5) 179.6 2_766
O7 H2W O3 0.85 2.59 3.137(5) 123.1 2_776
O7 H2W O4 0.85 1.83 2.680(5) 179.5 2_776
O8 H3W O6 0.85 1.97 2.816(7) 179.0 .
O9 H5W O4 0.85 1.97 2.818(7) 178.7 1_545
O11 H9W O12 0.62 2.19 2.68(3) 138.2 2_666
O11 H10W Cl1 0.85 2.19 3.036(12) 178.2 2_666
C15 H15 O2 0.93 2.46 3.202(8) 137.4 2_766
C16 H16 Cl1 0.93 2.67 3.506(7) 149.4 1_544
C26 H26 O8 0.93 2.53 3.191(10) 128.2 .
C50 H50 O5 0.93 2.47 3.097(8) 125.2 .
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
Cd1 O1 C1 O2 174.0(4) .
Cd1 O1 C1 C2 -4.7(6) .
C3 N1 C2 C6 0.4(7) .
Cd1 N1 C2 C6 -174.3(4) .
C3 N1 C2 C1 -179.8(4) .
Cd1 N1 C2 C1 5.4(5) .
O2 C1 C2 N1 -179.4(5) .
O1 C1 C2 N1 -0.7(7) .
O2 C1 C2 C6 0.4(8) .
O1 C1 C2 C6 179.1(5) .
C2 N1 C3 C4 -1.5(8) .
Cd1 N1 C3 C4 172.7(4) .
N1 C3 C4 C5 0.8(8) .
N1 C3 C4 C7 175.9(4) .
C3 C4 C5 C6 0.9(8) .
C7 C4 C5 C6 -173.8(5) .
N1 C2 C6 C5 1.3(8) .
C1 C2 C6 C5 -178.5(5) .
C4 C5 C6 C2 -2.0(9) .
C3 C4 C7 C14 -54.6(7) .
C5 C4 C7 C14 120.0(6) .
C3 C4 C7 C8 124.6(5) .
C5 C4 C7 C8 -60.7(7) .
C14 C7 C8 C10 0.8(7) .
C4 C7 C8 C10 -178.5(4) .
C14 C7 C8 C9 174.1(5) .
C4 C7 C8 C9 -5.1(8) .
Cd2 O5 C9 O6 -14.3(7) .
Cd2 O5 C9 C8 158.9(3) .
C10 C8 C9 O6 131.0(5) .
C7 C8 C9 O6 -42.3(7) .
C10 C8 C9 O5 -42.7(7) .
C7 C8 C9 O5 143.9(5) .
C7 C8 C10 C11 2.4(7) .
C9 C8 C10 C11 -171.2(5) .
C8 C10 C11 C13 -3.5(7) .
C8 C10 C11 C12 168.9(4) .
Cd1 O3 C12 O4 -16.3(8) 2_776
Cd1 O3 C12 C11 163.5(3) 2_776
C13 C11 C12 O4 171.2(5) .
C10 C11 C12 O4 -1.2(7) .
C13 C11 C12 O3 -8.6(7) .
C10 C11 C12 O3 179.0(5) .
C10 C11 C13 C14 1.4(8) .
C12 C11 C13 C14 -171.2(5) .
C8 C7 C14 C13 -2.9(8) .
C4 C7 C14 C13 176.4(5) .
C11 C13 C14 C7 1.8(9) .
C19 N2 C15 C16 -1.1(9) .
Cd1 N2 C15 C16 179.3(5) .
N2 C15 C16 C17 -0.5(10) .
C15 C16 C17 C18 2.0(11) .
C16 C17 C18 C19 -1.9(10) .
C16 C17 C18 C20 177.5(7) .
C15 N2 C19 C23 -179.1(5) .
Cd1 N2 C19 C23 0.5(6) .
C15 N2 C19 C18 1.2(8) .
Cd1 N2 C19 C18 -179.2(4) .
C17 C18 C19 N2 0.3(9) .
C20 C18 C19 N2 -179.2(6) .
C17 C18 C19 C23 -179.4(6) .
C20 C18 C19 C23 1.1(9) .
C17 C18 C20 C21 179.6(8) .
C19 C18 C20 C21 -1.0(11) .
C18 C20 C21 C22 -0.7(13) .
C20 C21 C22 C24 -177.6(8) .
C20 C21 C22 C23 2.2(11) .
C26 N3 C23 C19 -177.0(5) .
Cd1 N3 C23 C19 1.2(6) .
C26 N3 C23 C22 1.0(8) .
Cd1 N3 C23 C22 179.3(4) .
N2 C19 C23 N3 -1.2(8) .
C18 C19 C23 N3 178.5(5) .
N2 C19 C23 C22 -179.3(5) .
C18 C19 C23 C22 0.4(8) .
C24 C22 C23 N3 -0.2(8) .
C21 C22 C23 N3 179.9(6) .
C24 C22 C23 C19 177.8(5) .
C21 C22 C23 C19 -2.1(8) .
C21 C22 C24 C25 179.2(7) .
C23 C22 C24 C25 -0.7(10) .
C22 C24 C25 C26 0.8(11) .
C23 N3 C26 C25 -1.0(9) .
Cd1 N3 C26 C25 -179.0(5) .
C24 C25 C26 N3 0.1(10) .
C31 N4 C27 C28 0.3(10) .
Cd2 N4 C27 C28 177.3(5) .
N4 C27 C28 C29 -0.1(12) .
C27 C28 C29 C30 -0.9(13) .
C28 C29 C30 C31 1.7(12) .
C28 C29 C30 C32 -178.7(8) .
C27 N4 C31 C30 0.6(9) .
Cd2 N4 C31 C30 -176.7(5) .
C27 N4 C31 C35 -178.7(5) .
Cd2 N4 C31 C35 4.0(7) .
C29 C30 C31 N4 -1.6(10) .
C32 C30 C31 N4 178.8(6) .
C29 C30 C31 C35 177.7(6) .
C32 C30 C31 C35 -1.9(10) .
C29 C30 C32 C33 179.8(10) .
C31 C30 C32 C33 -0.6(14) .
C30 C32 C33 C34 3.4(17) .
C32 C33 C34 C36 174.8(9) .
C32 C33 C34 C35 -3.6(14) .
C38 N5 C35 C31 177.4(5) .
Cd2 N5 C35 C31 -7.2(7) .
C38 N5 C35 C34 -1.3(9) .
Cd2 N5 C35 C34 174.1(4) .
N4 C31 C35 N5 2.2(8) .
C30 C31 C35 N5 -177.1(5) .
N4 C31 C35 C34 -179.1(5) .
C30 C31 C35 C34 1.5(9) .
C36 C34 C35 N5 1.2(9) .
C33 C34 C35 N5 179.7(6) .
C36 C34 C35 C31 -177.4(6) .
C33 C34 C35 C31 1.1(9) .
C33 C34 C36 C37 -178.3(8) .
C35 C34 C36 C37 0.1(11) .
C34 C36 C37 C38 -1.3(13) .
C35 N5 C38 C37 0.1(10) .
Cd2 N5 C38 C37 -174.8(5) .
C36 C37 C38 N5 1.3(12) .
C43 N6 C39 C40 0.2(10) .
Cd2 N6 C39 C40 172.8(6) .
N6 C39 C40 C41 -2.0(12) .
C39 C40 C41 C42 1.9(12) .
C40 C41 C42 C43 -0.3(10) .
C40 C41 C42 C44 179.7(7) .
C39 N6 C43 C42 1.7(8) .
Cd2 N6 C43 C42 -171.8(4) .
C39 N6 C43 C47 -177.8(5) .
Cd2 N6 C43 C47 8.7(6) .
C41 C42 C43 N6 -1.6(9) .
C44 C42 C43 N6 178.5(5) .
C41 C42 C43 C47 177.8(5) .
C44 C42 C43 C47 -2.1(8) .
C41 C42 C44 C45 -177.8(7) .
C43 C42 C44 C45 2.1(10) .
C42 C44 C45 C46 -0.4(11) .
C44 C45 C46 C48 178.6(7) .
C44 C45 C46 C47 -1.2(10) .
C50 N7 C47 C46 -2.3(9) .
Cd2 N7 C47 C46 171.2(4) .
C50 N7 C47 C43 177.9(5) .
Cd2 N7 C47 C43 -8.7(7) .
C48 C46 C47 N7 1.4(9) .
C45 C46 C47 N7 -178.7(6) .
C48 C46 C47 C43 -178.7(5) .
C45 C46 C47 C43 1.2(9) .
N6 C43 C47 N7 -0.2(8) .
C42 C43 C47 N7 -179.6(5) .
N6 C43 C47 C46 179.9(5) .
C42 C43 C47 C46 0.5(8) .
C47 C46 C48 C49 0.2(11) .
C45 C46 C48 C49 -179.6(7) .
C46 C48 C49 C50 -1.0(13) .
C47 N7 C50 C49 1.5(10) .
Cd2 N7 C50 C49 -171.4(6) .
C48 C49 C50 N7 0.1(12) .
