#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:54:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179546 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/15/4501561.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_4501561
loop_
_publ_author_name
'Yang, Jin'
'Wu, Biao'
'Zhuge, Fuyu'
'Liang, Jianjun'
'Jia, Chuandong'
'Wang, Yao-Yu'
'Tang, Ning'
'Yang, Xiao-Juan'
'Shi, Qi-Zhen'
_publ_section_title
;
 Coordination Networks from Zero-Dimensional Metallomacrocycle,
 One-Dimensional Chain to Two-Dimensional Sheet Based on a Ditopic
 Diiminopyridine Ligand and Group 12 Metals
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2331
_journal_paper_doi               10.1021/cg100093n
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C87 H100 Cd Cl2 N12 O6'
_chemical_formula_weight         1593.09
_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                99.927(3)
_cell_angle_beta                 92.104(3)
_cell_angle_gamma                98.862(3)
_cell_formula_units_Z            1
_cell_length_a                   9.1844(18)
_cell_length_b                   13.608(3)
_cell_length_c                   19.550(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2373.0(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω 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  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15842
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    0.338
_exptl_absorpt_correction_T_max  0.9354
_exptl_absorpt_correction_T_min  0.9202
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.878
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         8163
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1114P)²+1.0763P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1768
_refine_ls_wR_factor_ref         0.1922
_reflns_number_gt                6440
_reflns_number_total             8163
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100093n_si_002.cif
_cod_data_source_block           Cd(NO3)2L
_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 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

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               4501561
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
Cd1 Cd 1.0000 0.0000 0.0000 0.04436(19) Uani 1 2 d S
N1 N 1.0876(4) 0.1699(2) 0.00117(18) 0.0453(8) Uani 1 1 d .
N2 N 0.7809(4) 0.6270(3) 0.21444(18) 0.0482(9) Uani 1 1 d .
N3 N 0.7045(4) 0.7262(3) 0.38591(17) 0.0491(9) Uani 1 1 d .
N4 N 0.6060(4) 0.8835(3) 0.53476(18) 0.0493(9) Uani 1 1 d .
N5 N 0.7855(4) 1.0200(3) 0.93874(17) 0.0462(8) Uani 1 1 d .
N6 N 1.1494(5) -0.0654(4) -0.1578(2) 0.0744(13) Uani 1 1 d .
O1 O 1.1215(6) -0.0414(4) -0.1005(2) 0.1041(16) Uani 1 1 d .
O2 O 1.2006(11) -0.1457(6) -0.1676(5) 0.220(5) Uani 1 1 d .
O3 O 1.1586(9) -0.0113(8) -0.1975(4) 0.197(4) Uani 1 1 d .
C1 C 1.1836(5) 0.1991(3) -0.0446(3) 0.0572(12) Uani 1 1 d .
H1A H 1.2236 0.1502 -0.0739 0.069 Uiso 1 1 calc R
C2 C 1.2248(6) 0.2996(4) -0.0496(3) 0.0644(13) Uani 1 1 d .
H2A H 1.2926 0.3179 -0.0812 0.077 Uiso 1 1 calc R
C3 C 1.1641(5) 0.3726(3) -0.0072(2) 0.0542(11) Uani 1 1 d .
H3A H 1.1907 0.4405 -0.0099 0.065 Uiso 1 1 calc R
C4 C 1.0627(5) 0.3435(3) 0.0397(2) 0.0424(9) Uani 1 1 d .
C5 C 1.0315(5) 0.2415(3) 0.0426(2) 0.0439(9) Uani 1 1 d .
H5A H 0.9678 0.2216 0.0753 0.053 Uiso 1 1 calc R
C6 C 0.9899(5) 0.4176(3) 0.0857(2) 0.0436(9) Uani 1 1 d .
C7 C 1.0649(5) 0.5118(3) 0.1147(2) 0.0481(10) Uani 1 1 d .
H7A H 1.1625 0.5294 0.1044 0.058 Uiso 1 1 calc R
C8 C 1.0000(5) 0.5813(3) 0.1587(2) 0.0477(10) Uani 1 1 d .
C9 C 0.8521(5) 0.5538(3) 0.1740(2) 0.0449(10) Uani 1 1 d .
C10 C 0.7704(5) 0.4583(3) 0.1438(2) 0.0473(10) Uani 1 1 d .
C11 C 0.8433(5) 0.3920(3) 0.1002(2) 0.0462(10) Uani 1 1 d .
H11A H 0.7920 0.3285 0.0802 0.055 Uiso 1 1 calc R
C12 C 1.0877(6) 0.6842(4) 0.1907(3) 0.0677(14) Uani 1 1 d .
H12A H 1.0165 0.7283 0.2070 0.081 Uiso 1 1 calc R
C13 C 1.1777(9) 0.7329(5) 0.1382(4) 0.112(3) Uani 1 1 d .
H13A H 1.1140 0.7360 0.0989 0.168 Uiso 1 1 calc R
H13B H 1.2526 0.6935 0.1232 0.168 Uiso 1 1 calc R
H13C H 1.2233 0.8001 0.1595 0.168 Uiso 1 1 calc R
C14 C 1.1820(12) 0.6786(7) 0.2511(5) 0.145(4) Uani 1 1 d .
H14A H 1.1232 0.6483 0.2840 0.217 Uiso 1 1 calc R
H14B H 1.2285 0.7454 0.2725 0.217 Uiso 1 1 calc R
H14C H 1.2562 0.6383 0.2366 0.217 Uiso 1 1 calc R
C15 C 0.6099(6) 0.4297(4) 0.1571(3) 0.0645(13) Uani 1 1 d .
H15A H 0.5994 0.4567 0.2062 0.077 Uiso 1 1 calc R
C16 C 0.5123(8) 0.4791(8) 0.1150(5) 0.132(3) Uani 1 1 d .
H16A H 0.5517 0.5496 0.1197 0.199 Uiso 1 1 calc R
H16B H 0.4147 0.4715 0.1314 0.199 Uiso 1 1 calc R
H16C H 0.5082 0.4476 0.0670 0.199 Uiso 1 1 calc R
C17 C 0.5558(8) 0.3145(5) 0.1464(5) 0.125(3) Uani 1 1 d .
H17A H 0.4579 0.3020 0.1620 0.188 Uiso 1 1 calc R
H17B H 0.6211 0.2841 0.1726 0.188 Uiso 1 1 calc R
H17C H 0.5548 0.2859 0.0979 0.188 Uiso 1 1 calc R
C18 C 0.8253(8) 0.5612(5) 0.3224(3) 0.088(2) Uani 1 1 d .
H18A H 0.8682 0.5107 0.2930 0.131 Uiso 1 1 calc R
H18B H 0.7445 0.5290 0.3447 0.131 Uiso 1 1 calc R
H18C H 0.8986 0.5995 0.3572 0.131 Uiso 1 1 calc R
C19 C 0.7695(5) 0.6316(3) 0.2788(2) 0.0508(11) Uani 1 1 d .
C20 C 0.6980(5) 0.7153(3) 0.3166(2) 0.0481(10) Uani 1 1 d .
C21 C 0.6329(6) 0.7774(4) 0.2815(2) 0.0624(13) Uani 1 1 d .
H21A H 0.6307 0.7684 0.2332 0.075 Uiso 1 1 calc R
C22 C 0.5701(6) 0.8541(4) 0.3194(2) 0.0665(14) Uani 1 1 d .
H22A H 0.5245 0.8971 0.2967 0.080 Uiso 1 1 calc R
C23 C 0.5759(5) 0.8660(4) 0.3907(2) 0.0537(11) Uani 1 1 d .
H23A H 0.5340 0.9167 0.4171 0.064 Uiso 1 1 calc R
C24 C 0.6450(5) 0.8013(3) 0.4220(2) 0.0452(10) Uani 1 1 d .
C25 C 0.7434(9) 0.7403(5) 0.5292(3) 0.093(2) Uani 1 1 d .
H25A H 0.7253 0.7437 0.5776 0.140 Uiso 1 1 calc R
H25B H 0.8473 0.7583 0.5245 0.140 Uiso 1 1 calc R
H25C H 0.7097 0.6728 0.5045 0.140 Uiso 1 1 calc R
C26 C 0.6615(5) 0.8127(4) 0.4995(2) 0.0519(11) Uani 1 1 d .
C27 C 0.6186(5) 0.9046(3) 0.6086(2) 0.0463(10) Uani 1 1 d .
C28 C 0.7438(5) 0.9708(4) 0.6426(2) 0.0503(11) Uani 1 1 d .
C29 C 0.7495(5) 0.9951(3) 0.7146(2) 0.0494(10) Uani 1 1 d .
H29A H 0.8325 1.0367 0.7381 0.059 Uiso 1 1 calc R
C30 C 0.6338(5) 0.9587(3) 0.7528(2) 0.0463(10) Uani 1 1 d .
C31 C 0.5114(5) 0.8963(3) 0.7180(2) 0.0493(10) Uani 1 1 d .
H31A H 0.4334 0.8734 0.7433 0.059 Uiso 1 1 calc R
C32 C 0.5017(5) 0.8667(3) 0.6459(2) 0.0496(10) Uani 1 1 d .
C33 C 0.8664(6) 1.0148(5) 0.6015(3) 0.0689(15) Uani 1 1 d .
H33A H 0.8857 0.9603 0.5649 0.083 Uiso 1 1 calc R
C34 C 0.8219(9) 1.0954(7) 0.5669(4) 0.111(3) Uani 1 1 d .
H34A H 0.7320 1.0694 0.5386 0.167 Uiso 1 1 calc R
H34B H 0.8983 1.1176 0.5381 0.167 Uiso 1 1 calc R
H34C H 0.8066 1.1514 0.6016 0.167 Uiso 1 1 calc R
C35 C 1.0127(7) 1.0568(6) 0.6457(4) 0.103(2) Uani 1 1 d .
H35A H 1.0849 1.0852 0.6172 0.154 Uiso 1 1 calc R
H35B H 1.0480 1.0029 0.6638 0.154 Uiso 1 1 calc R
H35C H 0.9962 1.1082 0.6835 0.154 Uiso 1 1 calc R
C36 C 0.3674(6) 0.7954(4) 0.6091(3) 0.0717(16) Uani 1 1 d .
H36A H 0.3835 0.7828 0.5593 0.086 Uiso 1 1 calc R
C37 C 0.2307(8) 0.8415(8) 0.6178(5) 0.135(3) Uani 1 1 d .
H37A H 0.2420 0.9026 0.5989 0.202 Uiso 1 1 calc R
H37B H 0.2139 0.8567 0.6664 0.202 Uiso 1 1 calc R
H37C H 0.1482 0.7948 0.5937 0.202 Uiso 1 1 calc R
C38 C 0.3497(13) 0.6951(7) 0.6332(6) 0.178(5) Uani 1 1 d .
H38A H 0.2643 0.6516 0.6091 0.268 Uiso 1 1 calc R
H38B H 0.3376 0.7055 0.6824 0.268 Uiso 1 1 calc R
H38C H 0.4358 0.6644 0.6235 0.268 Uiso 1 1 calc R
C39 C 0.6430(5) 0.9935(3) 0.8299(2) 0.0429(9) Uani 1 1 d .
C40 C 0.5331(5) 1.0370(4) 0.8637(2) 0.0552(11) Uani 1 1 d .
H40A H 0.4471 1.0422 0.8389 0.066 Uiso 1 1 calc R
C41 C 0.5510(6) 1.0726(4) 0.9340(2) 0.0630(13) Uani 1 1 d .
H41A H 0.4773 1.1020 0.9571 0.076 Uiso 1 1 calc R
C42 C 0.6791(5) 1.0646(4) 0.9700(2) 0.0550(11) Uani 1 1 d .
H42A H 0.6922 1.0910 1.0174 0.066 Uiso 1 1 calc R
C43 C 0.7652(5) 0.9859(3) 0.8699(2) 0.0482(10) Uani 1 1 d .
H43A H 0.8389 0.9551 0.8479 0.058 Uiso 1 1 calc R
C44 C 0.836(2) 0.5923(16) 0.6575(11) 0.172(8) Uani 0.50 1 d PDU
H45A H 0.8573 0.6261 0.6184 0.206 Uiso 0.50 1 calc PR
H45B H 0.9144 0.5532 0.6626 0.206 Uiso 0.50 1 calc PR
Cl1 Cl 0.676(3) 0.5087(15) 0.6355(11) 0.507(13) Uani 0.50 1 d PDU
Cl2 Cl 0.8485(19) 0.6860(13) 0.7322(9) 0.390(9) Uani 0.50 1 d PDU
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'
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
O1 Cd1 O1 180.00(11) . 2_755
O1 Cd1 N1 90.70(15) . 2_755
O1 Cd1 N1 89.30(15) 2_755 2_755
O1 Cd1 N1 89.30(15) . .
O1 Cd1 N1 90.70(15) 2_755 .
N1 Cd1 N1 180.0 2_755 .
O1 Cd1 N5 93.51(16) . 1_544
O1 Cd1 N5 86.49(16) 2_755 1_544
N1 Cd1 N5 92.08(12) 2_755 1_544
N1 Cd1 N5 87.92(12) . 1_544
O1 Cd1 N5 86.49(16) . 2_766
O1 Cd1 N5 93.51(16) 2_755 2_766
N1 Cd1 N5 87.92(12) 2_755 2_766
N1 Cd1 N5 92.08(12) . 2_766
N5 Cd1 N5 180.0(2) 1_544 2_766
C5 N1 C1 117.9(4) . .
C5 N1 Cd1 120.4(3) . .
C1 N1 Cd1 121.3(3) . .
C19 N2 C9 122.4(4) . .
C20 N3 C24 118.3(4) . .
C26 N4 C27 122.5(4) . .
C42 N5 C43 117.5(4) . .
C42 N5 Cd1 122.4(3) . 1_566
C43 N5 Cd1 120.2(3) . 1_566
O3 N6 O1 123.2(8) . .
O3 N6 O2 122.1(8) . .
O1 N6 O2 112.8(7) . .
N6 O1 Cd1 164.1(5) . .
N1 C1 C2 122.1(4) . .
N1 C1 H1A 119.0 . .
C2 C1 H1A 119.0 . .
C3 C2 C1 119.4(4) . .
C3 C2 H2A 120.3 . .
C1 C2 H2A 120.3 . .
C2 C3 C4 119.3(4) . .
C2 C3 H3A 120.3 . .
C4 C3 H3A 120.3 . .
C5 C4 C3 117.3(4) . .
C5 C4 C6 120.4(4) . .
C3 C4 C6 122.3(4) . .
N1 C5 C4 124.0(4) . .
N1 C5 H5A 118.0 . .
C4 C5 H5A 118.0 . .
C7 C6 C11 118.7(4) . .
C7 C6 C4 121.3(4) . .
C11 C6 C4 120.0(3) . .
C6 C7 C8 122.2(4) . .
C6 C7 H7A 118.9 . .
C8 C7 H7A 118.9 . .
C7 C8 C9 118.5(4) . .
C7 C8 C12 120.6(4) . .
C9 C8 C12 120.9(4) . .
C8 C9 C10 120.8(4) . .
C8 C9 N2 119.0(4) . .
C10 C9 N2 119.9(4) . .
C11 C10 C9 117.5(4) . .
C11 C10 C15 121.2(4) . .
C9 C10 C15 121.4(4) . .
C6 C11 C10 122.3(4) . .
C6 C11 H11A 118.9 . .
C10 C11 H11A 118.9 . .
C14 C12 C13 110.6(6) . .
C14 C12 C8 111.8(5) . .
C13 C12 C8 112.4(4) . .
C14 C12 H12A 107.3 . .
C13 C12 H12A 107.3 . .
C8 C12 H12A 107.3 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C16 C15 C10 111.2(5) . .
C16 C15 C17 110.7(6) . .
C10 C15 C17 114.1(4) . .
C16 C15 H15A 106.8 . .
C10 C15 H15A 106.8 . .
C17 C15 H15A 106.8 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C19 C18 H18A 109.5 . .
C19 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C19 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N2 C19 C20 117.6(4) . .
N2 C19 C18 125.8(4) . .
C20 C19 C18 116.6(4) . .
N3 C20 C21 122.6(4) . .
N3 C20 C19 116.1(4) . .
C21 C20 C19 121.3(4) . .
C20 C21 C22 118.6(4) . .
C20 C21 H21A 120.7 . .
C22 C21 H21A 120.7 . .
C23 C22 C21 119.3(4) . .
C23 C22 H22A 120.3 . .
C21 C22 H22A 120.3 . .
C24 C23 C22 118.4(4) . .
C24 C23 H23A 120.8 . .
C22 C23 H23A 120.8 . .
N3 C24 C23 122.7(4) . .
N3 C24 C26 116.0(4) . .
C23 C24 C26 121.3(4) . .
C26 C25 H25A 109.5 . .
C26 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C26 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
N4 C26 C24 117.0(4) . .
N4 C26 C25 125.4(4) . .
C24 C26 C25 117.6(4) . .
C32 C27 C28 121.5(4) . .
C32 C27 N4 119.6(4) . .
C28 C27 N4 118.7(4) . .
C29 C28 C27 117.6(4) . .
C29 C28 C33 121.4(4) . .
C27 C28 C33 121.0(4) . .
C28 C29 C30 121.8(4) . .
C28 C29 H29A 119.1 . .
C30 C29 H29A 119.1 . .
C31 C30 C29 119.1(4) . .
C31 C30 C39 121.9(4) . .
C29 C30 C39 118.9(4) . .
C30 C31 C32 121.6(4) . .
C30 C31 H31A 119.2 . .
C32 C31 H31A 119.2 . .
C31 C32 C27 118.2(4) . .
C31 C32 C36 120.5(4) . .
C27 C32 C36 121.3(4) . .
C34 C33 C28 111.5(5) . .
C34 C33 C35 109.1(6) . .
C28 C33 C35 113.4(4) . .
C34 C33 H33A 107.5 . .
C28 C33 H33A 107.5 . .
C35 C33 H33A 107.5 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C37 C36 C38 111.1(7) . .
C37 C36 C32 111.5(5) . .
C38 C36 C32 111.2(6) . .
C37 C36 H36A 107.6 . .
C38 C36 H36A 107.6 . .
C32 C36 H36A 107.6 . .
C36 C37 H37A 109.5 . .
C36 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C36 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C36 C38 H38A 109.5 . .
C36 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C36 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C43 C39 C40 117.0(4) . .
C43 C39 C30 120.6(4) . .
C40 C39 C30 122.3(4) . .
C41 C40 C39 119.8(4) . .
C41 C40 H40A 120.1 . .
C39 C40 H40A 120.1 . .
C40 C41 C42 119.4(4) . .
C40 C41 H41A 120.3 . .
C42 C41 H41A 120.3 . .
N5 C42 C41 121.9(4) . .
N5 C42 H42A 119.1 . .
C41 C42 H42A 119.1 . .
N5 C43 C39 124.3(4) . .
N5 C43 H43A 117.8 . .
C39 C43 H43A 117.8 . .
Cl1 C44 Cl2 119.5(15) . .
Cl1 C44 H45A 107.4 . .
Cl2 C44 H45A 107.4 . .
Cl1 C44 H45B 107.4 . .
Cl2 C44 H45B 107.4 . .
H45A C44 H45B 107.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.323(4) .
Cd1 O1 2.323(4) 2_755
Cd1 N1 2.324(3) 2_755
Cd1 N1 2.324(3) .
Cd1 N5 2.344(4) 1_544
Cd1 N5 2.344(4) 2_766
N1 C5 1.335(5) .
N1 C1 1.346(6) .
N2 C19 1.258(5) .
N2 C9 1.418(5) .
N3 C20 1.335(5) .
N3 C24 1.339(5) .
N4 C26 1.270(6) .
N4 C27 1.420(5) .
N5 C42 1.340(6) .
N5 C43 1.341(5) .
N5 Cd1 2.344(4) 1_566
N6 O3 1.155(8) .
N6 O1 1.161(5) .
N6 O2 1.242(9) .
C1 C2 1.382(7) .
C1 H1A 0.9300 .
C2 C3 1.380(6) .
C2 H2A 0.9300 .
C3 C4 1.393(6) .
C3 H3A 0.9300 .
C4 C5 1.385(6) .
C4 C6 1.486(5) .
C5 H5A 0.9300 .
C6 C7 1.373(6) .
C6 C11 1.390(6) .
C7 C8 1.386(6) .
C7 H7A 0.9300 .
C8 C9 1.410(6) .
C8 C12 1.521(6) .
C9 C10 1.415(6) .
C10 C11 1.397(6) .
C10 C15 1.510(7) .
C11 H11A 0.9300 .
C12 C14 1.458(10) .
C12 C13 1.518(9) .
C12 H12A 0.9800 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 C16 1.502(9) .
C15 C17 1.544(8) .
C15 H15A 0.9800 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 C19 1.519(7) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 C20 1.501(6) .
C20 C21 1.367(6) .
C21 C22 1.384(7) .
C21 H21A 0.9300 .
C22 C23 1.374(6) .
C22 H22A 0.9300 .
C23 C24 1.373(6) .
C23 H23A 0.9300 .
C24 C26 1.494(6) .
C25 C26 1.507(7) .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C27 C32 1.402(6) .
C27 C28 1.412(6) .
C28 C29 1.387(6) .
C28 C33 1.516(6) .
C29 C30 1.399(6) .
C29 H29A 0.9300 .
C30 C31 1.377(6) .
C30 C39 1.495(5) .
C31 C32 1.394(6) .
C31 H31A 0.9300 .
C32 C36 1.518(7) .
C33 C34 1.483(9) .
C33 C35 1.545(8) .
C33 H33A 0.9800 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 C37 1.490(10) .
C36 C38 1.507(10) .
C36 H36A 0.9800 .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C39 C43 1.372(6) .
C39 C40 1.381(6) .
C40 C41 1.370(6) .
C40 H40A 0.9300 .
C41 C42 1.378(7) .
C41 H41A 0.9300 .
C42 H42A 0.9300 .
C43 H43A 0.9300 .
C44 Cl1 1.710(17) .
C44 Cl2 1.753(17) .
C44 H45A 0.9700 .
C44 H45B 0.9700 .
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
O1 Cd1 N1 C5 167.0(3) .
O1 Cd1 N1 C5 -13.0(3) 2_755
N1 Cd1 N1 C5 103(22) 2_755
N5 Cd1 N1 C5 73.5(3) 1_544
N5 Cd1 N1 C5 -106.5(3) 2_766
O1 Cd1 N1 C1 -5.8(4) .
O1 Cd1 N1 C1 174.2(4) 2_755
N1 Cd1 N1 C1 -69(23) 2_755
N5 Cd1 N1 C1 -99.3(4) 1_544
N5 Cd1 N1 C1 80.7(4) 2_766
O3 N6 O1 Cd1 79.1(18) .
O2 N6 O1 Cd1 -116.3(17) .
O1 Cd1 O1 N6 -120(30) 2_755
N1 Cd1 O1 N6 76.0(17) 2_755
N1 Cd1 O1 N6 -103.9(17) .
N5 Cd1 O1 N6 -16.1(17) 1_544
N5 Cd1 O1 N6 163.9(17) 2_766
C5 N1 C1 C2 0.1(7) .
Cd1 N1 C1 C2 173.0(4) .
N1 C1 C2 C3 -1.1(8) .
C1 C2 C3 C4 0.0(8) .
C2 C3 C4 C5 2.0(7) .
C2 C3 C4 C6 -178.4(5) .
C1 N1 C5 C4 2.1(6) .
Cd1 N1 C5 C4 -170.9(3) .
C3 C4 C5 N1 -3.2(7) .
C6 C4 C5 N1 177.2(4) .
C5 C4 C6 C7 142.5(4) .
C3 C4 C6 C7 -37.1(6) .
C5 C4 C6 C11 -37.3(6) .
C3 C4 C6 C11 143.1(5) .
C11 C6 C7 C8 1.0(7) .
C4 C6 C7 C8 -178.8(4) .
C6 C7 C8 C9 0.1(7) .
C6 C7 C8 C12 178.9(5) .
C7 C8 C9 C10 -1.6(7) .
C12 C8 C9 C10 179.6(4) .
C7 C8 C9 N2 -175.1(4) .
C12 C8 C9 N2 6.1(7) .
C19 N2 C9 C8 -98.1(5) .
C19 N2 C9 C10 88.3(6) .
C8 C9 C10 C11 1.8(6) .
N2 C9 C10 C11 175.3(4) .
C8 C9 C10 C15 -177.2(4) .
N2 C9 C10 C15 -3.7(7) .
C7 C6 C11 C10 -0.7(7) .
C4 C6 C11 C10 179.1(4) .
C9 C10 C11 C6 -0.7(6) .
C15 C10 C11 C6 178.3(4) .
C7 C8 C12 C14 -80.4(7) .
C9 C8 C12 C14 98.4(7) .
C7 C8 C12 C13 44.6(7) .
C9 C8 C12 C13 -136.6(6) .
C11 C10 C15 C16 -101.8(7) .
C9 C10 C15 C16 77.1(7) .
C11 C10 C15 C17 24.3(8) .
C9 C10 C15 C17 -156.7(6) .
C9 N2 C19 C20 177.2(4) .
C9 N2 C19 C18 -1.1(8) .
C24 N3 C20 C21 -0.2(7) .
C24 N3 C20 C19 178.6(4) .
N2 C19 C20 N3 -171.6(4) .
C18 C19 C20 N3 6.8(7) .
N2 C19 C20 C21 7.2(7) .
C18 C19 C20 C21 -174.4(5) .
N3 C20 C21 C22 -0.6(8) .
C19 C20 C21 C22 -179.3(5) .
C20 C21 C22 C23 0.5(8) .
C21 C22 C23 C24 0.4(8) .
C20 N3 C24 C23 1.1(7) .
C20 N3 C24 C26 -177.3(4) .
C22 C23 C24 N3 -1.2(7) .
C22 C23 C24 C26 177.2(5) .
C27 N4 C26 C24 -177.7(4) .
C27 N4 C26 C25 1.7(8) .
N3 C24 C26 N4 180.0(4) .
C23 C24 C26 N4 1.5(7) .
N3 C24 C26 C25 0.5(7) .
C23 C24 C26 C25 -178.0(5) .
C26 N4 C27 C32 -98.0(5) .
C26 N4 C27 C28 87.5(6) .
C32 C27 C28 C29 1.8(7) .
N4 C27 C28 C29 176.2(4) .
C32 C27 C28 C33 -177.3(4) .
N4 C27 C28 C33 -2.9(7) .
C27 C28 C29 C30 -2.2(7) .
C33 C28 C29 C30 176.9(5) .
C28 C29 C30 C31 0.6(7) .
C28 C29 C30 C39 -176.0(4) .
C29 C30 C31 C32 1.5(7) .
C39 C30 C31 C32 178.0(4) .
C30 C31 C32 C27 -1.9(7) .
C30 C31 C32 C36 178.2(5) .
C28 C27 C32 C31 0.2(7) .
N4 C27 C32 C31 -174.1(4) .
C28 C27 C32 C36 -179.9(5) .
N4 C27 C32 C36 5.8(7) .
C29 C28 C33 C34 -104.6(6) .
C27 C28 C33 C34 74.5(7) .
C29 C28 C33 C35 19.1(8) .
C27 C28 C33 C35 -161.8(5) .
C31 C32 C36 C37 63.7(8) .
C27 C32 C36 C37 -116.2(6) .
C31 C32 C36 C38 -60.8(8) .
C27 C32 C36 C38 119.3(7) .
C31 C30 C39 C43 131.0(5) .
C29 C30 C39 C43 -52.5(6) .
C31 C30 C39 C40 -51.0(6) .
C29 C30 C39 C40 125.4(5) .
C43 C39 C40 C41 1.6(7) .
C30 C39 C40 C41 -176.4(4) .
C39 C40 C41 C42 0.1(8) .
C43 N5 C42 C41 2.2(7) .
Cd1 N5 C42 C41 -177.6(4) 1_566
C40 C41 C42 N5 -2.2(8) .
C42 N5 C43 C39 -0.3(7) .
Cd1 N5 C43 C39 179.5(3) 1_566
C40 C39 C43 N5 -1.6(7) .
C30 C39 C43 N5 176.4(4) .
