#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:49:15 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180357 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/26/7202655.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_7202655
loop_
_publ_author_name
'Wang, Duo-Zhi'
'Liu, Chun-Sen'
'Li, Jian-Rong'
'Li, Lei'
'Zeng, Yong-Fei'
'Bu, Xian-He'
_publ_section_title
;
 New d10 metal?organic coordination polymers with
 9,10-bis(triazol-1-ylmethyl)anthracene (L): Syntheses, crystal
 structures, and luminescent properties
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              289
_journal_paper_doi               10.1039/b618015a
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C42 H42 Cd Cl2 N12 O11'
_chemical_formula_weight         1074.18
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 110.05(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.675(3)
_cell_length_b                   33.935(7)
_cell_length_c                   10.178(2)
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8764
_cell_measurement_theta_min      1.2000
_cell_volume                     4437.0(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            32321
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         1.20
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_T_max  0.8746
_exptl_absorpt_correction_T_min  0.8633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.844
_refine_diff_density_min         -2.687
_refine_diff_density_rms         0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         10348
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0952
_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)+(0.1925P)²+7.5285P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2696
_refine_ls_wR_factor_ref         0.2874
_reflns_number_gt                8439
_reflns_number_total             10348
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b618015a.txt
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4437.0(15)
_cod_original_sg_symbol_H-M      'P2(1)/c '
_cod_database_code               7202655
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.03199(3) 0.127301(14) 0.45607(5) 0.0355(2) Uani 1 1 d . . .
N1 N -0.0964(3) 0.08780(11) 0.3826(4) 0.0112(6) Uani 1 1 d . . .
N2 N -0.2125(3) 0.04025(12) 0.3813(4) 0.0169(8) Uani 1 1 d . . .
N3 N -0.2310(3) 0.05475(10) 0.2498(3) 0.0106(6) Uani 1 1 d . . .
N4 N -0.8062(3) 0.08034(10) -0.1411(4) 0.0126(7) Uani 1 1 d . . .
N5 N -0.8040(3) 0.04718(12) -0.2133(4) 0.0234(9) Uani 1 1 d . . .
N6 N -0.9020(3) 0.09417(11) -0.3565(4) 0.0143(7) Uani 1 1 d . . .
N7 N -0.0486(3) 0.16553(11) 0.5486(4) 0.0129(7) Uani 1 1 d . . .
N8 N -0.1214(3) 0.21785(11) 0.6147(4) 0.0197(8) Uani 1 1 d . . .
N9 N -0.1481(3) 0.18373(11) 0.6647(4) 0.0141(7) Uani 1 1 d . . .
N10 N -0.7205(3) 0.20536(12) 0.4765(4) 0.0166(8) Uani 1 1 d . . .
N11 N -0.7145(3) 0.21001(11) 0.6114(4) 0.0172(7) Uani 1 1 d . . .
N12 N -0.8471(3) 0.16952(12) 0.4977(4) 0.0173(7) Uani 1 1 d . . .
C1 C -0.1308(3) 0.06140(14) 0.4579(4) 0.0166(8) Uani 1 1 d . . .
H1A H -0.1000 0.0584 0.5542 0.020 Uiso 1 1 calc R . .
C2 C -0.1623(3) 0.08280(12) 0.2520(4) 0.0136(8) Uani 1 1 d . . .
H2A H -0.1605 0.0968 0.1743 0.016 Uiso 1 1 calc R . .
C3 C -0.3117(3) 0.03745(12) 0.1279(4) 0.0114(7) Uani 1 1 d . . .
H3A H -0.3082 0.0090 0.1372 0.014 Uiso 1 1 calc R . .
H3B H -0.2961 0.0442 0.0446 0.014 Uiso 1 1 calc R . .
C4 C -0.4218(3) 0.05045(11) 0.1072(4) 0.0090(7) Uani 1 1 d . . .
C5 C -0.4859(3) 0.02736(12) 0.1603(4) 0.0103(7) Uani 1 1 d . . .
C6 C -0.4468(3) -0.00592(13) 0.2464(5) 0.0168(8) Uani 1 1 d . . .
H6A H -0.3766 -0.0123 0.2713 0.020 Uiso 1 1 calc R . .
C7 C -0.5103(4) -0.02900(14) 0.2940(5) 0.0235(10) Uani 1 1 d . . .
H7A H -0.4828 -0.0506 0.3508 0.028 Uiso 1 1 calc R . .
C8 C -0.6160(4) -0.02001(15) 0.2569(5) 0.0212(9) Uani 1 1 d . . .
H8A H -0.6587 -0.0361 0.2880 0.025 Uiso 1 1 calc R . .
C9 C -0.6578(3) 0.01205(13) 0.1756(5) 0.0160(8) Uani 1 1 d . . .
H9A H -0.7284 0.0174 0.1525 0.019 Uiso 1 1 calc R . .
C10 C -0.5948(3) 0.03766(12) 0.1252(4) 0.0096(7) Uani 1 1 d . . .
C11 C -0.6346(3) 0.07151(12) 0.0438(4) 0.0106(7) Uani 1 1 d . . .
C12 C -0.5691(3) 0.09555(12) -0.0036(4) 0.0107(7) Uani 1 1 d . . .
C13 C -0.6060(3) 0.13027(13) -0.0827(5) 0.0160(9) Uani 1 1 d . . .
H13A H -0.6745 0.1381 -0.1004 0.019 Uiso 1 1 calc R . .
C14 C -0.5432(4) 0.15267(15) -0.1342(5) 0.0213(9) Uani 1 1 d . . .
H14A H -0.5697 0.1750 -0.1877 0.026 Uiso 1 1 calc R . .
C15 C -0.4380(4) 0.14149(15) -0.1053(5) 0.0211(9) Uani 1 1 d . . .
H15A H -0.3950 0.1567 -0.1388 0.025 Uiso 1 1 calc R . .
C16 C -0.3995(3) 0.10837(14) -0.0280(5) 0.0162(8) Uani 1 1 d . . .
H16A H -0.3305 0.1014 -0.0105 0.019 Uiso 1 1 calc R . .
C17 C -0.4615(3) 0.08456(12) 0.0258(4) 0.0105(7) Uani 1 1 d . . .
C18 C -0.7473(3) 0.08331(14) 0.0095(4) 0.0163(8) Uani 1 1 d . . .
H18A H -0.7792 0.0664 0.0602 0.020 Uiso 1 1 calc R . .
H18B H -0.7505 0.1102 0.0400 0.020 Uiso 1 1 calc R . .
C19 C -0.8630(4) 0.05665(14) -0.3424(5) 0.0237(10) Uani 1 1 d . . .
H19A H -0.8767 0.0393 -0.4173 0.028 Uiso 1 1 calc R . .
C20 C -0.8658(3) 0.10737(12) -0.2258(4) 0.0112(7) Uani 1 1 d . . .
H20A H -0.8801 0.1321 -0.1975 0.013 Uiso 1 1 calc R . .
C21 C -0.0610(3) 0.20585(13) 0.5480(5) 0.0180(9) Uani 1 1 d . . .
H21A H -0.0290 0.2230 0.5039 0.022 Uiso 1 1 calc R . .
C22 C -0.1037(3) 0.15303(13) 0.6255(5) 0.0159(8) Uani 1 1 d . . .
H22A H -0.1104 0.1269 0.6484 0.019 Uiso 1 1 calc R . .
C23 C -0.2153(3) 0.18332(15) 0.7504(5) 0.0188(9) Uani 1 1 d . . .
H23A H -0.1876 0.2015 0.8277 0.023 Uiso 1 1 calc R . .
H23B H -0.2143 0.1571 0.7892 0.023 Uiso 1 1 calc R . .
C24 C -0.3257(3) 0.19447(13) 0.6689(4) 0.0135(8) Uani 1 1 d . . .
C25 C -0.3628(3) 0.23253(13) 0.6782(4) 0.0131(8) Uani 1 1 d . . .
C26 C -0.2983(4) 0.26252(14) 0.7635(5) 0.0197(9) Uani 1 1 d . . .
H26A H -0.2287 0.2569 0.8122 0.024 Uiso 1 1 calc R . .
C27 C -0.3357(4) 0.29925(15) 0.7758(5) 0.0235(10) Uani 1 1 d . . .
H27A H -0.2918 0.3182 0.8319 0.028 Uiso 1 1 calc R . .
C28 C -0.4416(4) 0.30828(15) 0.7028(5) 0.0231(10) Uani 1 1 d . . .
H28A H -0.4667 0.3333 0.7103 0.028 Uiso 1 1 calc R . .
C29 C -0.5072(4) 0.28046(15) 0.6212(5) 0.0223(9) Uani 1 1 d . . .
H29A H -0.5772 0.2865 0.5779 0.027 Uiso 1 1 calc R . .
C30 C -0.4703(3) 0.24219(13) 0.6012(4) 0.0142(8) Uani 1 1 d . . .
C31 C -0.5353(3) 0.21434(14) 0.5097(5) 0.0170(8) Uani 1 1 d . . .
C32 C -0.4970(3) 0.17637(14) 0.4987(5) 0.0167(8) Uani 1 1 d . . .
C33 C -0.5600(4) 0.14706(16) 0.4061(5) 0.0242(10) Uani 1 1 d . . .
H33A H -0.6281 0.1531 0.3513 0.029 Uiso 1 1 calc R . .
C34 C -0.5214(5) 0.11033(17) 0.3973(6) 0.0316(12) Uani 1 1 d . . .
H34A H -0.5639 0.0920 0.3362 0.038 Uiso 1 1 calc R . .
C35 C -0.4200(5) 0.09975(15) 0.4776(6) 0.0261(11) Uani 1 1 d . . .
H35A H -0.3955 0.0746 0.4699 0.031 Uiso 1 1 calc R . .
C36 C -0.3559(4) 0.12682(13) 0.5688(5) 0.0199(9) Uani 1 1 d . . .
H36A H -0.2887 0.1196 0.6235 0.024 Uiso 1 1 calc R . .
C37 C -0.3921(3) 0.16588(13) 0.5799(4) 0.0134(8) Uani 1 1 d . . .
C38 C -0.6461(4) 0.22460(17) 0.4221(5) 0.0239(10) Uani 1 1 d . . .
H38A H -0.6554 0.2529 0.4223 0.029 Uiso 1 1 calc R . .
H38B H -0.6596 0.2163 0.3263 0.029 Uiso 1 1 calc R . .
C39 C -0.7990(4) 0.18127(16) 0.4094(5) 0.0222(10) Uani 1 1 d . . .
H39A H -0.8175 0.1738 0.3161 0.027 Uiso 1 1 calc R . .
C40 C -0.7924(3) 0.18830(14) 0.6191(5) 0.0175(8) Uani 1 1 d . . .
H40A H -0.8086 0.1860 0.7004 0.021 Uiso 1 1 calc R . .
C41 C 0.2261(5) 0.0822(2) 0.3966(10) 0.0499(19) Uani 1 1 d . . .
H41A H 0.2387 0.0625 0.3366 0.075 Uiso 1 1 calc R . .
H41B H 0.2561 0.0739 0.4922 0.075 Uiso 1 1 calc R . .
H41C H 0.2572 0.1066 0.3841 0.075 Uiso 1 1 calc R . .
C42 C -0.0789(6) 0.1852(2) 0.1866(7) 0.0423(16) Uani 1 1 d . . .
H42A H -0.0920 0.1874 0.0880 0.063 Uiso 1 1 calc R . .
H42B H -0.0387 0.2074 0.2342 0.063 Uiso 1 1 calc R . .
H42C H -0.1439 0.1845 0.2032 0.063 Uiso 1 1 calc R . .
Cl1 Cl -0.09162(9) 0.06938(4) 0.92458(13) 0.0260(3) Uani 1 1 d D . .
Cl2 Cl 0.12943(9) 0.19406(3) 1.00951(12) 0.0208(3) Uani 1 1 d D . .
O1 O -0.0224(2) 0.14954(10) 0.2381(3) 0.0180(6) Uani 1 1 d . . .
H1B H -0.0067 0.1340 0.1727 0.022 Uiso 1 1 calc R . .
O1W O 0.0303(4) 0.01657(12) 0.2611(5) 0.0390(10) Uani 1 1 d D . .
H1WA H -0.022(4) 0.028(2) 0.200(7) 0.058 Uiso 1 1 d D . .
H1WB H -0.003(5) 0.000(2) 0.293(8) 0.058 Uiso 1 1 d D . .
O2 O 0.1165(3) 0.08753(11) 0.3621(4) 0.0242(7) Uani 1 1 d . . .
H2B H 0.0749 0.0719 0.2894 0.029 Uiso 1 1 calc R . .
O3 O -0.1084(7) 0.0625(2) 0.7801(5) 0.090(3) Uani 1 1 d D A 1
O4 O 0.0154(4) 0.0780(2) 0.9978(9) 0.094(3) Uani 1 1 d D A 2
O5 O -0.1186(3) 0.03444(12) 0.9827(4) 0.0318(9) Uani 1 1 d D A 1
O6 O -0.1569(4) 0.10110(15) 0.9368(5) 0.0484(13) Uani 1 1 d D A 1
O7 O 0.1151(5) 0.22612(13) 1.0893(6) 0.0522(14) Uani 1 1 d D B 1
O8 O 0.0356(7) 0.1855(6) 0.8981(13) 0.076(5) Uani 0.545(17) 1 d PD B 1
O8' O 0.0525(11) 0.1641(4) 0.985(2) 0.067(6) Uani 0.455(17) 1 d PD B 2
O9 O 0.1245(13) 0.1578(2) 1.0862(13) 0.062(5) Uani 0.545(17) 1 d PD B 1
O9' O 0.2272(9) 0.1785(5) 1.0967(13) 0.078(7) Uani 0.455(17) 1 d PD B 2
O10 O 0.2165(7) 0.1934(3) 0.9656(14) 0.050(4) Uani 0.545(17) 1 d PD B 1
O10' O 0.141(2) 0.2059(5) 0.8805(16) 0.118(10) Uani 0.455(17) 1 d PD B 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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
N12 Cd1 N7 89.21(15) 1_655 . ?
N12 Cd1 N1 171.42(14) 1_655 . ?
N7 Cd1 N1 92.85(14) . . ?
N12 Cd1 N6 96.64(14) 1_655 1_656 ?
N7 Cd1 N6 92.89(14) . 1_656 ?
N1 Cd1 N6 91.58(14) . 1_656 ?
N12 Cd1 O2 90.67(15) 1_655 . ?
N7 Cd1 O2 179.47(14) . . ?
N1 Cd1 O2 87.35(13) . . ?
N6 Cd1 O2 86.61(14) 1_656 . ?
N12 Cd1 O1 86.61(13) 1_655 . ?
N7 Cd1 O1 100.89(13) . . ?
N1 Cd1 O1 84.82(13) . . ?
N6 Cd1 O1 165.89(14) 1_656 . ?
O2 Cd1 O1 79.61(13) . . ?
C2 N1 C1 103.3(3) . . ?
C2 N1 Cd1 128.5(3) . . ?
C1 N1 Cd1 128.2(3) . . ?
C1 N2 N3 102.5(3) . . ?
C2 N3 N2 110.4(3) . . ?
C2 N3 C3 128.3(4) . . ?
N2 N3 C3 121.1(3) . . ?
C20 N4 N5 110.2(3) . . ?
C20 N4 C18 128.6(4) . . ?
N5 N4 C18 121.2(3) . . ?
C19 N5 N4 102.6(4) . . ?
C20 N6 C19 102.2(4) . . ?
C20 N6 Cd1 128.1(3) . 1_454 ?
C19 N6 Cd1 127.9(3) . 1_454 ?
C22 N7 C21 103.0(4) . . ?
C22 N7 Cd1 123.5(3) . . ?
C21 N7 Cd1 133.4(3) . . ?
C21 N8 N9 103.2(4) . . ?
C22 N9 N8 110.1(4) . . ?
C22 N9 C23 127.8(4) . . ?
N8 N9 C23 122.2(4) . . ?
C39 N10 N11 110.4(4) . . ?
C39 N10 C38 128.2(4) . . ?
N11 N10 C38 121.4(4) . . ?
C40 N11 N10 103.0(4) . . ?
C39 N12 C40 103.0(4) . . ?
C39 N12 Cd1 126.5(3) . 1_455 ?
C40 N12 Cd1 130.2(3) . 1_455 ?
N2 C1 N1 114.0(4) . . ?
N2 C1 H1A 123.0 . . ?
N1 C1 H1A 123.0 . . ?
N3 C2 N1 109.8(4) . . ?
N3 C2 H2A 125.1 . . ?
N1 C2 H2A 125.1 . . ?
N3 C3 C4 115.1(3) . . ?
N3 C3 H3A 108.5 . . ?
C4 C3 H3A 108.5 . . ?
N3 C3 H3B 108.5 . . ?
C4 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
C5 C4 C17 120.8(4) . . ?
C5 C4 C3 120.2(3) . . ?
C17 C4 C3 118.8(4) . . ?
C4 C5 C6 121.8(4) . . ?
C4 C5 C10 119.4(4) . . ?
C6 C5 C10 118.8(4) . . ?
C7 C6 C5 121.5(4) . . ?
C7 C6 H6A 119.3 . . ?
C5 C6 H6A 119.3 . . ?
C6 C7 C8 120.0(4) . . ?
C6 C7 H7A 120.0 . . ?
C8 C7 H7A 120.0 . . ?
C9 C8 C7 121.1(4) . . ?
C9 C8 H8A 119.5 . . ?
C7 C8 H8A 119.5 . . ?
C8 C9 C10 121.3(4) . . ?
C8 C9 H9A 119.3 . . ?
C10 C9 H9A 119.3 . . ?
C11 C10 C9 122.9(4) . . ?
C11 C10 C5 119.9(4) . . ?
C9 C10 C5 117.2(4) . . ?
C10 C11 C12 120.5(3) . . ?
C10 C11 C18 120.6(4) . . ?
C12 C11 C18 118.9(4) . . ?
C11 C12 C13 122.0(4) . . ?
C11 C12 C17 120.0(4) . . ?
C13 C12 C17 118.0(4) . . ?
C14 C13 C12 121.9(4) . . ?
C14 C13 H13A 119.1 . . ?
C12 C13 H13A 119.1 . . ?
C13 C14 C15 119.6(4) . . ?
C13 C14 H14A 120.2 . . ?
C15 C14 H14A 120.2 . . ?
C16 C15 C14 120.1(4) . . ?
C16 C15 H15A 120.0 . . ?
C14 C15 H15A 120.0 . . ?
C15 C16 C17 122.0(4) . . ?
C15 C16 H16A 119.0 . . ?
C17 C16 H16A 119.0 . . ?
C16 C17 C4 122.2(4) . . ?
C16 C17 C12 118.4(4) . . ?
C4 C17 C12 119.3(4) . . ?
N4 C18 C11 111.9(3) . . ?
N4 C18 H18A 109.2 . . ?
C11 C18 H18A 109.2 . . ?
N4 C18 H18B 109.2 . . ?
C11 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
N5 C19 N6 114.3(4) . . ?
N5 C19 H19A 122.8 . . ?
N6 C19 H19A 122.8 . . ?
N6 C20 N4 110.6(4) . . ?
N6 C20 H20A 124.7 . . ?
N4 C20 H20A 124.7 . . ?
N8 C21 N7 114.1(4) . . ?
N8 C21 H21A 123.0 . . ?
N7 C21 H21A 123.0 . . ?
N7 C22 N9 109.6(4) . . ?
N7 C22 H22A 125.2 . . ?
N9 C22 H22A 125.2 . . ?
N9 C23 C24 112.7(4) . . ?
N9 C23 H23A 109.1 . . ?
C24 C23 H23A 109.1 . . ?
N9 C23 H23B 109.1 . . ?
C24 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
C25 C24 C37 120.3(4) . . ?
C25 C24 C23 120.9(4) . . ?
C37 C24 C23 118.8(4) . . ?
C24 C25 C26 122.3(4) . . ?
C24 C25 C30 119.7(4) . . ?
C26 C25 C30 117.9(4) . . ?
C27 C26 C25 122.1(4) . . ?
C27 C26 H26A 118.9 . . ?
C25 C26 H26A 118.9 . . ?
C26 C27 C28 119.7(5) . . ?
C26 C27 H27A 120.1 . . ?
C28 C27 H27A 120.1 . . ?
C29 C28 C27 120.6(4) . . ?
C29 C28 H28A 119.7 . . ?
C27 C28 H28A 119.7 . . ?
C28 C29 C30 121.4(4) . . ?
C28 C29 H29A 119.3 . . ?
C30 C29 H29A 119.3 . . ?
C31 C30 C29 121.9(4) . . ?
C31 C30 C25 120.0(4) . . ?
C29 C30 C25 118.1(4) . . ?
C30 C31 C32 119.9(4) . . ?
C30 C31 C38 120.9(4) . . ?
C32 C31 C38 119.2(4) . . ?
C31 C32 C37 120.4(4) . . ?
C31 C32 C33 122.0(4) . . ?
C37 C32 C33 117.6(4) . . ?
C34 C33 C32 121.0(5) . . ?
C34 C33 H33A 119.5 . . ?
C32 C33 H33A 119.5 . . ?
C33 C34 C35 121.7(5) . . ?
C33 C34 H34A 119.2 . . ?
C35 C34 H34A 119.2 . . ?
C36 C35 C34 119.8(5) . . ?
C36 C35 H35A 120.1 . . ?
C34 C35 H35A 120.1 . . ?
C35 C36 C37 120.7(5) . . ?
C35 C36 H36A 119.7 . . ?
C37 C36 H36A 119.7 . . ?
C24 C37 C36 121.3(4) . . ?
C24 C37 C32 119.5(4) . . ?
C36 C37 C32 119.2(4) . . ?
N10 C38 C31 111.0(4) . . ?
N10 C38 H38A 109.4 . . ?
C31 C38 H38A 109.4 . . ?
N10 C38 H38B 109.4 . . ?
C31 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
N10 C39 N12 109.4(4) . . ?
N10 C39 H39A 125.3 . . ?
N12 C39 H39A 125.3 . . ?
N11 C40 N12 114.3(4) . . ?
N11 C40 H40A 122.9 . . ?
N12 C40 H40A 122.9 . . ?
O2 C41 H41A 109.5 . . ?
O2 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O2 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O1 C42 H42A 109.5 . . ?
O1 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O1 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O4 Cl1 O3 110.2(6) . . ?
O4 Cl1 O5 108.5(3) . . ?
O3 Cl1 O5 108.5(4) . . ?
O4 Cl1 O6 111.1(5) . . ?
O3 Cl1 O6 109.1(3) . . ?
O5 Cl1 O6 109.4(3) . . ?
O10 Cl2 O7 119.7(4) . . ?
O10 Cl2 O8 112.0(7) . . ?
O7 Cl2 O8 110.6(7) . . ?
O10 Cl2 O8' 126.0(6) . . ?
O7 Cl2 O8' 114.3(6) . . ?
O8 Cl2 O8' 45.7(10) . . ?
O10 Cl2 O9' 58.6(9) . . ?
O7 Cl2 O9' 102.3(6) . . ?
O8 Cl2 O9' 144.7(10) . . ?
O8' Cl2 O9' 108.9(12) . . ?
O10 Cl2 O10' 48.7(11) . . ?
O7 Cl2 O10' 113.2(8) . . ?
O8 Cl2 O10' 71.4(13) . . ?
O8' Cl2 O10' 110.3(14) . . ?
O9' Cl2 O10' 107.3(14) . . ?
O10 Cl2 O9 110.6(7) . . ?
O7 Cl2 O9 107.4(4) . . ?
O8 Cl2 O9 93.3(12) . . ?
O8' Cl2 O9 48.0(10) . . ?
O9' Cl2 O9 64.2(10) . . ?
O10' Cl2 O9 139.4(8) . . ?
C42 O1 Cd1 127.4(3) . . ?
C42 O1 H1B 116.3 . . ?
Cd1 O1 H1B 116.3 . . ?
H1WA O1W H1WB 98(2) . . ?
C41 O2 Cd1 129.4(4) . . ?
C41 O2 H2B 115.3 . . ?
Cd1 O2 H2B 115.3 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N12 2.118(4) 1_655 ?
Cd1 N7 2.120(4) . ?
Cd1 N1 2.130(3) . ?
Cd1 N6 2.130(4) 1_656 ?
Cd1 O2 2.197(4) . ?
Cd1 O1 2.216(3) . ?
N1 C2 1.336(5) . ?
N1 C1 1.364(6) . ?
N2 C1 1.332(5) . ?
N2 N3 1.365(5) . ?
N3 C2 1.332(5) . ?
N3 C3 1.471(5) . ?
N4 C20 1.329(5) . ?
N4 N5 1.350(5) . ?
N4 C18 1.470(5) . ?
N5 C19 1.325(6) . ?
N6 C20 1.328(6) . ?
N6 C19 1.369(6) . ?
N6 Cd1 2.130(4) 1_454 ?
N7 C22 1.329(6) . ?
N7 C21 1.378(6) . ?
N8 C21 1.301(6) . ?
N8 N9 1.364(5) . ?
N9 C22 1.334(6) . ?
N9 C23 1.468(6) . ?
N10 C39 1.336(6) . ?
N10 N11 1.357(5) . ?
N10 C38 1.468(6) . ?
N11 C40 1.319(6) . ?
N12 C39 1.343(6) . ?
N12 C40 1.363(6) . ?
N12 Cd1 2.118(4) 1_455 ?
C1 H1A 0.9300 . ?
C2 H2A 0.9300 . ?
C3 C4 1.513(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.413(6) . ?
C4 C17 1.419(5) . ?
C5 C6 1.417(6) . ?
C5 C10 1.450(5) . ?
C6 C7 1.374(7) . ?
C6 H6A 0.9300 . ?
C7 C8 1.398(7) . ?
C7 H7A 0.9300 . ?
C8 C9 1.367(7) . ?
C8 H8A 0.9300 . ?
C9 C10 1.437(6) . ?
C9 H9A 0.9300 . ?
C10 C11 1.412(6) . ?
C11 C12 1.413(6) . ?
C11 C18 1.513(5) . ?
C12 C13 1.419(6) . ?
C12 C17 1.446(5) . ?
C13 C14 1.378(7) . ?
C13 H13A 0.9300 . ?
C14 C15 1.418(7) . ?
C14 H14A 0.9300 . ?
C15 C16 1.369(6) . ?
C15 H15A 0.9300 . ?
C16 C17 1.410(6) . ?
C16 H16A 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 C24 1.501(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.402(6) . ?
C24 C37 1.422(6) . ?
C25 C26 1.429(6) . ?
C25 C30 1.447(6) . ?
C26 C27 1.369(7) . ?
C26 H26A 0.9300 . ?
C27 C28 1.415(7) . ?
C27 H27A 0.9300 . ?
C28 C29 1.369(7) . ?
C28 H28A 0.9300 . ?
C29 C30 1.433(7) . ?
C29 H29A 0.9300 . ?
C30 C31 1.408(6) . ?
C31 C32 1.410(7) . ?
C31 C38 1.512(6) . ?
C32 C37 1.434(6) . ?
C32 C33 1.436(6) . ?
C33 C34 1.369(9) . ?
C33 H33A 0.9300 . ?
C34 C35 1.394(9) . ?
C34 H34A 0.9300 . ?
C35 C36 1.384(7) . ?
C35 H35A 0.9300 . ?
C36 C37 1.433(6) . ?
C36 H36A 0.9300 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9300 . ?
C41 O2 1.429(7) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 O1 1.434(7) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
Cl1 O4 1.427(5) . ?
Cl1 O3 1.428(5) . ?
Cl1 O5 1.429(4) . ?
Cl1 O6 1.431(4) . ?
Cl2 O10 1.409(6) . ?
Cl2 O7 1.411(4) . ?
Cl2 O8 1.421(7) . ?
Cl2 O8' 1.421(8) . ?
Cl2 O9' 1.429(7) . ?
Cl2 O10' 1.434(8) . ?
Cl2 O9 1.472(7) . ?
O1 H1B 0.9300 . ?
O1W H1WA 0.854(10) . ?
O1W H1WB 0.853(10) . ?
O2 H2B 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
_geom_torsion_publ_flag
N12 Cd1 N1 C2 2.1(12) 1_655 . . . ?
N7 Cd1 N1 C2 105.8(4) . . . . ?
N6 Cd1 N1 C2 -161.3(4) 1_656 . . . ?
O2 Cd1 N1 C2 -74.7(4) . . . . ?
O1 Cd1 N1 C2 5.1(4) . . . . ?
N12 Cd1 N1 C1 -178(20) 1_655 . . . ?
N7 Cd1 N1 C1 -74.4(4) . . . . ?
N6 Cd1 N1 C1 18.5(4) 1_656 . . . ?
O2 Cd1 N1 C1 105.1(4) . . . . ?
O1 Cd1 N1 C1 -175.1(4) . . . . ?
C1 N2 N3 C2 0.3(5) . . . . ?
C1 N2 N3 C3 175.5(4) . . . . ?
C20 N4 N5 C19 1.1(5) . . . . ?
C18 N4 N5 C19 -178.3(4) . . . . ?
N12 Cd1 N7 C22 -143.2(3) 1_655 . . . ?
N1 Cd1 N7 C22 45.1(3) . . . . ?
N6 Cd1 N7 C22 -46.6(3) 1_656 . . . ?
O2 Cd1 N7 C22 -67(15) . . . . ?
O1 Cd1 N7 C22 130.4(3) . . . . ?
N12 Cd1 N7 C21 37.7(4) 1_655 . . . ?
N1 Cd1 N7 C21 -134.0(4) . . . . ?
N6 Cd1 N7 C21 134.3(4) 1_656 . . . ?
O2 Cd1 N7 C21 114(15) . . . . ?
O1 Cd1 N7 C21 -48.7(4) . . . . ?
C21 N8 N9 C22 -0.5(5) . . . . ?
C21 N8 N9 C23 178.8(4) . . . . ?
C39 N10 N11 C40 -0.7(5) . . . . ?
C38 N10 N11 C40 -179.4(4) . . . . ?
N3 N2 C1 N1 -0.8(5) . . . . ?
C2 N1 C1 N2 0.9(5) . . . . ?
Cd1 N1 C1 N2 -178.9(3) . . . . ?
N2 N3 C2 N1 0.3(5) . . . . ?
C3 N3 C2 N1 -174.5(4) . . . . ?
C1 N1 C2 N3 -0.7(5) . . . . ?
Cd1 N1 C2 N3 179.1(3) . . . . ?
C2 N3 C3 C4 -105.8(5) . . . . ?
N2 N3 C3 C4 79.8(5) . . . . ?
N3 C3 C4 C5 -95.1(4) . . . . ?
N3 C3 C4 C17 89.2(5) . . . . ?
C17 C4 C5 C6 -177.5(4) . . . . ?
C3 C4 C5 C6 6.9(6) . . . . ?
C17 C4 C5 C10 3.0(6) . . . . ?
C3 C4 C5 C10 -172.6(3) . . . . ?
C4 C5 C6 C7 -177.9(4) . . . . ?
C10 C5 C6 C7 1.6(7) . . . . ?
C5 C6 C7 C8 0.4(8) . . . . ?
C6 C7 C8 C9 -1.3(8) . . . . ?
C7 C8 C9 C10 0.1(7) . . . . ?
C8 C9 C10 C11 -178.5(4) . . . . ?
C8 C9 C10 C5 1.9(6) . . . . ?
C4 C5 C10 C11 -2.8(6) . . . . ?
C6 C5 C10 C11 177.7(4) . . . . ?
C4 C5 C10 C9 176.8(4) . . . . ?
C6 C5 C10 C9 -2.7(6) . . . . ?
C9 C10 C11 C12 -179.7(4) . . . . ?
C5 C10 C11 C12 -0.2(6) . . . . ?
C9 C10 C11 C18 2.1(6) . . . . ?
C5 C10 C11 C18 -178.3(4) . . . . ?
C10 C11 C12 C13 -178.5(4) . . . . ?
C18 C11 C12 C13 -0.3(6) . . . . ?
C10 C11 C12 C17 2.9(6) . . . . ?
C18 C11 C12 C17 -178.9(4) . . . . ?
C11 C12 C13 C14 -177.0(4) . . . . ?
C17 C12 C13 C14 1.7(6) . . . . ?
C12 C13 C14 C15 -1.5(7) . . . . ?
C13 C14 C15 C16 0.8(8) . . . . ?
C14 C15 C16 C17 -0.4(8) . . . . ?
C15 C16 C17 C4 -179.3(4) . . . . ?
C15 C16 C17 C12 0.7(7) . . . . ?
C5 C4 C17 C16 179.6(4) . . . . ?
C3 C4 C17 C16 -4.7(6) . . . . ?
C5 C4 C17 C12 -0.4(6) . . . . ?
C3 C4 C17 C12 175.3(3) . . . . ?
C11 C12 C17 C16 177.4(4) . . . . ?
C13 C12 C17 C16 -1.3(6) . . . . ?
C11 C12 C17 C4 -2.6(6) . . . . ?
C13 C12 C17 C4 178.7(4) . . . . ?
C20 N4 C18 C11 -128.3(5) . . . . ?
N5 N4 C18 C11 51.0(6) . . . . ?
C10 C11 C18 N4 -114.4(4) . . . . ?
C12 C11 C18 N4 67.4(5) . . . . ?
N4 N5 C19 N6 0.4(6) . . . . ?
C20 N6 C19 N5 -1.7(6) . . . . ?
Cd1 N6 C19 N5 163.9(4) 1_454 . . . ?
C19 N6 C20 N4 2.3(5) . . . . ?
Cd1 N6 C20 N4 -163.2(3) 1_454 . . . ?
N5 N4 C20 N6 -2.3(5) . . . . ?
C18 N4 C20 N6 177.1(4) . . . . ?
N9 N8 C21 N7 1.5(5) . . . . ?
C22 N7 C21 N8 -2.0(5) . . . . ?
Cd1 N7 C21 N8 177.3(3) . . . . ?
C21 N7 C22 N9 1.6(5) . . . . ?
Cd1 N7 C22 N9 -177.8(3) . . . . ?
N8 N9 C22 N7 -0.7(5) . . . . ?
C23 N9 C22 N7 -180.0(4) . . . . ?
C22 N9 C23 C24 -111.7(5) . . . . ?
N8 N9 C23 C24 69.1(5) . . . . ?
N9 C23 C24 C25 -100.7(5) . . . . ?
N9 C23 C24 C37 78.2(5) . . . . ?
C37 C24 C25 C26 -178.4(4) . . . . ?
C23 C24 C25 C26 0.5(7) . . . . ?
C37 C24 C25 C30 2.6(6) . . . . ?
C23 C24 C25 C30 -178.5(4) . . . . ?
C24 C25 C26 C27 -177.8(5) . . . . ?
C30 C25 C26 C27 1.2(7) . . . . ?
C25 C26 C27 C28 0.2(8) . . . . ?
C26 C27 C28 C29 0.8(8) . . . . ?
C27 C28 C29 C30 -3.2(8) . . . . ?
C28 C29 C30 C31 -175.4(5) . . . . ?
C28 C29 C30 C25 4.6(7) . . . . ?
C24 C25 C30 C31 -4.5(6) . . . . ?
C26 C25 C30 C31 176.5(4) . . . . ?
C24 C25 C30 C29 175.6(4) . . . . ?
C26 C25 C30 C29 -3.5(6) . . . . ?
C29 C30 C31 C32 -176.9(4) . . . . ?
C25 C30 C31 C32 3.2(6) . . . . ?
C29 C30 C31 C38 3.4(7) . . . . ?
C25 C30 C31 C38 -176.5(4) . . . . ?
C30 C31 C32 C37 0.0(6) . . . . ?
C38 C31 C32 C37 179.7(4) . . . . ?
C30 C31 C32 C33 -179.5(4) . . . . ?
C38 C31 C32 C33 0.2(7) . . . . ?
C31 C32 C33 C34 -179.8(5) . . . . ?
C37 C32 C33 C34 0.7(7) . . . . ?
C32 C33 C34 C35 0.3(8) . . . . ?
C33 C34 C35 C36 -0.1(8) . . . . ?
C34 C35 C36 C37 -1.1(7) . . . . ?
C25 C24 C37 C36 -180.0(4) . . . . ?
C23 C24 C37 C36 1.1(6) . . . . ?
C25 C24 C37 C32 0.5(6) . . . . ?
C23 C24 C37 C32 -178.4(4) . . . . ?
C35 C36 C37 C24 -177.4(4) . . . . ?
C35 C36 C37 C32 2.1(7) . . . . ?
C31 C32 C37 C24 -1.9(6) . . . . ?
C33 C32 C37 C24 177.6(4) . . . . ?
C31 C32 C37 C36 178.6(4) . . . . ?
C33 C32 C37 C36 -1.9(6) . . . . ?
C39 N10 C38 C31 -123.6(5) . . . . ?
N11 N10 C38 C31 54.9(6) . . . . ?
C30 C31 C38 N10 -106.5(5) . . . . ?
C32 C31 C38 N10 73.8(6) . . . . ?
N11 N10 C39 N12 0.2(6) . . . . ?
C38 N10 C39 N12 178.9(4) . . . . ?
C40 N12 C39 N10 0.3(5) . . . . ?
Cd1 N12 C39 N10 -174.1(3) 1_455 . . . ?
N10 N11 C40 N12 0.9(5) . . . . ?
C39 N12 C40 N11 -0.8(5) . . . . ?
Cd1 N12 C40 N11 173.3(3) 1_455 . . . ?
N12 Cd1 O1 C42 -77.3(5) 1_655 . . . ?
N7 Cd1 O1 C42 11.3(5) . . . . ?
N1 Cd1 O1 C42 103.2(5) . . . . ?
N6 Cd1 O1 C42 178.9(6) 1_656 . . . ?
O2 Cd1 O1 C42 -168.6(5) . . . . ?
N12 Cd1 O2 C41 32.4(6) 1_655 . . . ?
N7 Cd1 O2 C41 -44(16) . . . . ?
N1 Cd1 O2 C41 -155.9(6) . . . . ?
N6 Cd1 O2 C41 -64.2(6) 1_656 . . . ?
O1 Cd1 O2 C41 118.8(6) . . . . ?
