#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:49:15 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180357 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/26/7202654.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_7202654
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 Cl2 N12 O11 Zn'
_chemical_formula_weight         1027.15
_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                 110.382(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.678(2)
_cell_length_b                   34.456(5)
_cell_length_c                   10.2430(15)
_cell_measurement_reflns_used    4703
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.8076
_cell_measurement_theta_min      2.3644
_cell_volume                     4525.2(11)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0872
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            19500
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_T_max  0.9077
_exptl_absorpt_correction_T_min  0.8669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     656
_refine_ls_number_reflns         8400
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.1298
_refine_ls_R_factor_gt           0.0683
_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)+(0.0824P)²+1.0300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1597
_refine_ls_wR_factor_ref         0.1748
_reflns_number_gt                4909
_reflns_number_total             8400
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b618015a.txt
_cod_data_source_block           4
_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_sg_symbol_H-M      P2(1)/c
_cod_database_code               7202654
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
Zn2 Zn -0.03236(4) 0.126983(18) 0.04142(6) 0.0387(2) Uani 1 1 d . . .
N1 N 0.0477(3) 0.16466(13) -0.0517(4) 0.0379(10) Uani 1 1 d . . .
N2 N 0.1216(3) 0.21646(13) -0.1141(5) 0.0528(12) Uani 1 1 d . . .
N3 N 0.1463(3) 0.18250(13) -0.1657(4) 0.0381(10) Uani 1 1 d . . .
N4 N 0.7194(3) 0.20283(13) 0.0240(4) 0.0428(11) Uani 1 1 d . . .
N5 N 0.7123(3) 0.20771(13) -0.1102(4) 0.0466(11) Uani 1 1 d . . .
N6 N 0.8462(3) 0.16793(12) 0.0024(4) 0.0415(11) Uani 1 1 d . . .
N7 N 0.0965(3) 0.08774(12) 0.1127(4) 0.0375(10) Uani 1 1 d . . .
N8 N 0.2114(3) 0.04078(13) 0.1178(4) 0.0476(12) Uani 1 1 d . . .
N9 N 0.2289(3) 0.05491(12) 0.2476(4) 0.0354(10) Uani 1 1 d . . .
N10 N 0.8046(3) 0.08028(12) 0.6408(4) 0.0355(10) Uani 1 1 d . . .
N11 N 0.8028(3) 0.04758(13) 0.7125(5) 0.0535(13) Uani 1 1 d . . .
N12 N 0.8994(3) 0.09416(12) 0.8555(4) 0.0374(10) Uani 1 1 d . . .
C1 C 0.1015(4) 0.15292(15) -0.1290(5) 0.0400(12) Uani 1 1 d . . .
H1A H 0.1068 0.1273 -0.1541 0.048 Uiso 1 1 calc R . .
C2 C 0.0619(4) 0.20322(17) -0.0476(6) 0.0507(15) Uani 1 1 d . . .
H2A H 0.0314 0.2196 -0.0006 0.061 Uiso 1 1 calc R . .
C3 C 0.2123(4) 0.18286(16) -0.2519(5) 0.0418(13) Uani 1 1 d . . .
H3A H 0.1849 0.2016 -0.3263 0.050 Uiso 1 1 calc R . .
H3B H 0.2099 0.1575 -0.2941 0.050 Uiso 1 1 calc R . .
C4 C 0.3243(3) 0.19291(15) -0.1690(5) 0.0349(12) Uani 1 1 d . . .
C5 C 0.3628(4) 0.23017(15) -0.1797(5) 0.0389(12) Uani 1 1 d . . .
C6 C 0.3001(4) 0.25973(18) -0.2661(6) 0.0589(16) Uani 1 1 d . . .
H6A H 0.2306 0.2544 -0.3173 0.071 Uiso 1 1 calc R . .
C7 C 0.3387(5) 0.2952(2) -0.2757(7) 0.074(2) Uani 1 1 d . . .
H7A H 0.2953 0.3140 -0.3321 0.089 Uiso 1 1 calc R . .
C8 C 0.4435(5) 0.3041(2) -0.2016(7) 0.0680(18) Uani 1 1 d . . .
H8A H 0.4690 0.3287 -0.2089 0.082 Uiso 1 1 calc R . .
C9 C 0.5071(4) 0.27746(18) -0.1207(6) 0.0533(15) Uani 1 1 d . . .
H9A H 0.5769 0.2837 -0.0753 0.064 Uiso 1 1 calc R . .
C10 C 0.4712(4) 0.23980(15) -0.1018(5) 0.0373(12) Uani 1 1 d . . .
C11 C 0.5333(4) 0.21180(17) -0.0099(5) 0.0432(14) Uani 1 1 d . . .
C12 C 0.4939(4) 0.17477(16) 0.0013(5) 0.0415(13) Uani 1 1 d . . .
C13 C 0.5561(5) 0.1459(2) 0.0933(6) 0.0567(16) Uani 1 1 d . . .
H13A H 0.6243 0.1518 0.1485 0.068 Uiso 1 1 calc R . .
C14 C 0.5178(5) 0.1100(2) 0.1021(6) 0.0700(19) Uani 1 1 d . . .
H14A H 0.5594 0.0918 0.1639 0.084 Uiso 1 1 calc R . .
C15 C 0.4160(5) 0.10024(18) 0.0183(7) 0.0618(17) Uani 1 1 d . . .
H15A H 0.3907 0.0755 0.0235 0.074 Uiso 1 1 calc R . .
C16 C 0.3538(4) 0.12663(17) -0.0704(6) 0.0530(15) Uani 1 1 d . . .
H16A H 0.2866 0.1194 -0.1256 0.064 Uiso 1 1 calc R . .
C17 C 0.3885(4) 0.16499(16) -0.0815(5) 0.0388(12) Uani 1 1 d . . .
C18 C 0.6454(4) 0.22139(18) 0.0791(5) 0.0508(15) Uani 1 1 d . . .
H18A H 0.6552 0.2493 0.0813 0.061 Uiso 1 1 calc R . .
H18B H 0.6588 0.2126 0.1737 0.061 Uiso 1 1 calc R . .
C19 C 0.7900(4) 0.18674(16) -0.1167(5) 0.0470(14) Uani 1 1 d . . .
H19A H 0.8059 0.1848 -0.1976 0.056 Uiso 1 1 calc R . .
C20 C 0.7984(4) 0.17948(17) 0.0891(5) 0.0498(14) Uani 1 1 d . . .
H20A H 0.8178 0.1722 0.1820 0.060 Uiso 1 1 calc R . .
C21 C 0.1310(4) 0.06155(16) 0.0425(5) 0.0450(14) Uani 1 1 d . . .
H21A H 0.1001 0.0583 -0.0533 0.054 Uiso 1 1 calc R . .
C22 C 0.1617(4) 0.08257(15) 0.2436(5) 0.0404(13) Uani 1 1 d . . .
H22A H 0.1599 0.0965 0.3204 0.048 Uiso 1 1 calc R . .
C23 C 0.3101(3) 0.03763(15) 0.3698(5) 0.0383(12) Uani 1 1 d . . .
H23A H 0.3068 0.0096 0.3599 0.046 Uiso 1 1 calc R . .
H23B H 0.2943 0.0440 0.4526 0.046 Uiso 1 1 calc R . .
C24 C 0.4206(3) 0.05071(14) 0.3915(4) 0.0330(11) Uani 1 1 d . . .
C25 C 0.4599(3) 0.08455(14) 0.4718(4) 0.0336(11) Uani 1 1 d . . .
C26 C 0.3974(4) 0.10808(17) 0.5246(5) 0.0498(14) Uani 1 1 d . . .
H26A H 0.3284 0.1011 0.5070 0.060 Uiso 1 1 calc R . .
C27 C 0.4352(4) 0.14055(18) 0.6001(6) 0.0607(17) Uani 1 1 d . . .
H27A H 0.3926 0.1554 0.6342 0.073 Uiso 1 1 calc R . .
C28 C 0.5390(5) 0.15162(18) 0.6262(6) 0.0599(16) Uani 1 1 d . . .
H28A H 0.5649 0.1739 0.6777 0.072 Uiso 1 1 calc R . .
C29 C 0.6024(4) 0.13001(16) 0.5770(5) 0.0505(14) Uani 1 1 d . . .
H29A H 0.6704 0.1382 0.5937 0.061 Uiso 1 1 calc R . .
C30 C 0.5664(4) 0.09536(14) 0.5008(4) 0.0338(11) Uani 1 1 d . . .
C31 C 0.6322(3) 0.07110(14) 0.4554(4) 0.0322(11) Uani 1 1 d . . .
C32 C 0.5929(3) 0.03799(14) 0.3759(4) 0.0339(12) Uani 1 1 d . . .
C33 C 0.6557(4) 0.01266(15) 0.3271(5) 0.0434(13) Uani 1 1 d . . .
H33A H 0.7268 0.0177 0.3527 0.052 Uiso 1 1 calc R . .
C34 C 0.6153(5) -0.01811(19) 0.2454(6) 0.0640(17) Uani 1 1 d . . .
H34A H 0.6577 -0.0334 0.2125 0.077 Uiso 1 1 calc R . .
C35 C 0.5092(5) -0.02721(18) 0.2097(6) 0.0673(19) Uani 1 1 d . . .
H35A H 0.4820 -0.0488 0.1547 0.081 Uiso 1 1 calc R . .
C36 C 0.4460(4) -0.00480(16) 0.2546(5) 0.0513(15) Uani 1 1 d . . .
H36A H 0.3757 -0.0112 0.2284 0.062 Uiso 1 1 calc R . .
C37 C 0.4838(3) 0.02816(14) 0.3405(4) 0.0337(12) Uani 1 1 d . . .
C38 C 0.7454(4) 0.08288(17) 0.4911(5) 0.0438(13) Uani 1 1 d . . .
H38A H 0.7776 0.0662 0.4413 0.053 Uiso 1 1 calc R . .
H38B H 0.7483 0.1093 0.4603 0.053 Uiso 1 1 calc R . .
C39 C 0.8625(3) 0.10693(15) 0.7260(5) 0.0344(11) Uani 1 1 d . . .
H39A H 0.8755 0.1315 0.6982 0.041 Uiso 1 1 calc R . .
C40 C 0.8610(4) 0.05766(16) 0.8412(5) 0.0495(15) Uani 1 1 d . . .
H40A H 0.8744 0.0408 0.9162 0.059 Uiso 1 1 calc R . .
C41 C 0.0849(9) 0.1858(3) 0.3170(11) 0.162(5) Uani 1 1 d . . .
H41A H 0.0972 0.1872 0.4150 0.242 Uiso 1 1 calc R . .
H41B H 0.0457 0.2081 0.2713 0.242 Uiso 1 1 calc R . .
H41C H 0.1504 0.1852 0.3021 0.242 Uiso 1 1 calc R . .
C42 C -0.2250(6) 0.0807(3) 0.1044(10) 0.118(3) Uani 1 1 d . . .
H42A H -0.2355 0.0616 0.1666 0.177 Uiso 1 1 calc R . .
H42B H -0.2546 0.0715 0.0103 0.177 Uiso 1 1 calc R . .
H42C H -0.2584 0.1045 0.1137 0.177 Uiso 1 1 calc R . .
Cl1 Cl 0.87066(12) 0.19561(5) 0.49563(15) 0.0594(4) Uani 1 1 d D . .
Cl2 Cl 0.08778(11) 0.06911(5) 0.57510(15) 0.0587(4) Uani 1 1 d D . .
O5 O -0.0135(4) 0.0784(2) 0.4912(8) 0.164(3) Uani 1 1 d . . .
O6 O 0.1161(4) 0.03488(14) 0.5234(5) 0.0924(16) Uani 1 1 d . . .
O7 O 0.1534(5) 0.09936(19) 0.5638(6) 0.129(2) Uani 1 1 d . . .
O8 O 0.1268(14) 0.0639(7) 0.7240(8) 0.111(5) Uani 0.548(14) 1 d PD . .
O8' O 0.0647(14) 0.0684(8) 0.6969(17) 0.092(5) Uani 0.452(14) 1 d P . .
O9 O 0.0249(3) 0.14992(12) 0.2588(4) 0.0575(10) Uani 1 1 d . . .
H9B H 0.0086 0.1346 0.3233 0.069 Uiso 1 1 calc R . .
O10 O -0.1163(3) 0.08722(13) 0.1378(4) 0.0708(12) Uani 1 1 d . . .
H10A H -0.0734 0.0725 0.2118 0.085 Uiso 1 1 calc R . .
O1W O -0.0317(6) 0.01703(17) 0.2381(6) 0.117(2) Uani 1 1 d D . .
H1WA H -0.053(8) -0.0064(10) 0.234(10) 0.175 Uiso 1 1 d D . .
H1WB H -0.058(8) 0.026(2) 0.296(9) 0.175 Uiso 1 1 d D . .
O1 O 0.8825(6) 0.22517(17) 0.4140(7) 0.150(3) Uani 1 1 d D A .
O2 O 0.9546(7) 0.1718(4) 0.5592(19) 0.130(7) Uani 0.548(14) 1 d PD A 1
O3 O 0.939(3) 0.2190(8) 0.603(2) 0.39(2) Uani 0.548(14) 1 d PD A 1
O4 O 0.7793(10) 0.1787(4) 0.4022(11) 0.132(6) Uani 0.548(14) 1 d PD A 1
O2' O 0.887(2) 0.1591(3) 0.435(2) 0.133(10) Uani 0.452(14) 1 d PD A 2
O3' O 0.845(2) 0.2047(5) 0.6115(17) 0.162(12) Uani 0.452(14) 1 d PD A 2
O4' O 0.7821(13) 0.1926(4) 0.536(3) 0.123(10) Uani 0.452(14) 1 d PD A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Zn Zn 0.2839 1.4301 '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'
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
N6 Zn2 N1 90.07(16) 1_455 . ?
N6 Zn2 N12 96.59(15) 1_455 1_454 ?
N1 Zn2 N12 93.26(15) . 1_454 ?
N6 Zn2 N7 171.51(15) 1_455 . ?
N1 Zn2 N7 92.73(15) . . ?
N12 Zn2 N7 91.26(15) 1_454 . ?
N6 Zn2 O10 90.12(16) 1_455 . ?
N1 Zn2 O10 179.61(17) . . ?
N12 Zn2 O10 86.38(16) 1_454 . ?
N7 Zn2 O10 87.13(15) . . ?
N6 Zn2 O9 86.09(14) 1_455 . ?
N1 Zn2 O9 100.06(15) . . ?
N12 Zn2 O9 166.42(16) 1_454 . ?
N7 Zn2 O9 85.54(14) . . ?
O10 Zn2 O9 80.29(16) . . ?
C1 N1 C2 102.5(4) . . ?
C1 N1 Zn2 124.4(4) . . ?
C2 N1 Zn2 133.1(4) . . ?
C2 N2 N3 100.6(4) . . ?
C1 N3 N2 110.5(4) . . ?
C1 N3 C3 128.8(5) . . ?
N2 N3 C3 120.7(4) . . ?
C20 N4 N5 110.1(4) . . ?
C20 N4 C18 128.5(5) . . ?
N5 N4 C18 121.4(4) . . ?
C19 N5 N4 102.2(4) . . ?
C20 N6 C19 101.6(4) . . ?
C20 N6 Zn2 127.6(3) . 1_655 ?
C19 N6 Zn2 130.7(4) . 1_655 ?
C21 N7 C22 102.2(4) . . ?
C21 N7 Zn2 130.2(3) . . ?
C22 N7 Zn2 127.5(3) . . ?
C21 N8 N9 101.9(4) . . ?
C22 N9 N8 110.3(4) . . ?
C22 N9 C23 129.0(4) . . ?
N8 N9 C23 120.6(4) . . ?
C39 N10 N11 109.9(4) . . ?
C39 N10 C38 129.3(4) . . ?
N11 N10 C38 120.8(4) . . ?
C40 N11 N10 101.8(4) . . ?
C39 N12 C40 101.7(4) . . ?
C39 N12 Zn2 128.1(3) . 1_656 ?
C40 N12 Zn2 128.6(3) . 1_656 ?
N3 C1 N1 110.4(4) . . ?
N3 C1 H1A 124.8 . . ?
N1 C1 H1A 124.8 . . ?
N2 C2 N1 116.0(5) . . ?
N2 C2 H2A 122.0 . . ?
N1 C2 H2A 122.0 . . ?
N3 C3 C4 112.3(4) . . ?
N3 C3 H3A 109.1 . . ?
C4 C3 H3A 109.1 . . ?
N3 C3 H3B 109.1 . . ?
C4 C3 H3B 109.1 . . ?
H3A C3 H3B 107.9 . . ?
C17 C4 C5 120.6(4) . . ?
C17 C4 C3 119.4(5) . . ?
C5 C4 C3 120.0(4) . . ?
C4 C5 C6 122.7(5) . . ?
C4 C5 C10 120.2(4) . . ?
C6 C5 C10 117.1(5) . . ?
C7 C6 C5 121.9(5) . . ?
C7 C6 H6A 119.1 . . ?
C5 C6 H6A 119.1 . . ?
C6 C7 C8 120.6(6) . . ?
C6 C7 H7A 119.7 . . ?
C8 C7 H7A 119.7 . . ?
C9 C8 C7 120.5(6) . . ?
C9 C8 H8A 119.7 . . ?
C7 C8 H8A 119.7 . . ?
C8 C9 C10 122.0(5) . . ?
C8 C9 H9A 119.0 . . ?
C10 C9 H9A 119.0 . . ?
C11 C10 C9 124.0(5) . . ?
C11 C10 C5 118.2(5) . . ?
C9 C10 C5 117.8(5) . . ?
C12 C11 C10 121.1(4) . . ?
C12 C11 C18 118.9(5) . . ?
C10 C11 C18 120.0(5) . . ?
C11 C12 C13 121.9(5) . . ?
C11 C12 C17 120.0(5) . . ?
C13 C12 C17 118.1(5) . . ?
C14 C13 C12 121.6(6) . . ?
C14 C13 H13A 119.2 . . ?
C12 C13 H13A 119.2 . . ?
C13 C14 C15 120.1(6) . . ?
C13 C14 H14A 119.9 . . ?
C15 C14 H14A 119.9 . . ?
C16 C15 C14 120.6(6) . . ?
C16 C15 H15A 119.7 . . ?
C14 C15 H15A 119.7 . . ?
C15 C16 C17 121.9(6) . . ?
C15 C16 H16A 119.1 . . ?
C17 C16 H16A 119.1 . . ?
C4 C17 C16 122.6(5) . . ?
C4 C17 C12 119.7(5) . . ?
C16 C17 C12 117.7(5) . . ?
N4 C18 C11 111.2(4) . . ?
N4 C18 H18A 109.4 . . ?
C11 C18 H18A 109.4 . . ?
N4 C18 H18B 109.4 . . ?
C11 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
N5 C19 N6 115.7(5) . . ?
N5 C19 H19A 122.1 . . ?
N6 C19 H19A 122.1 . . ?
N4 C20 N6 110.4(4) . . ?
N4 C20 H20A 124.8 . . ?
N6 C20 H20A 124.8 . . ?
N8 C21 N7 115.6(4) . . ?
N8 C21 H21A 122.2 . . ?
N7 C21 H21A 122.2 . . ?
N9 C22 N7 110.0(4) . . ?
N9 C22 H22A 125.0 . . ?
N7 C22 H22A 125.0 . . ?
N9 C23 C24 114.9(4) . . ?
N9 C23 H23A 108.5 . . ?
C24 C23 H23A 108.5 . . ?
N9 C23 H23B 108.5 . . ?
C24 C23 H23B 108.5 . . ?
H23A C23 H23B 107.5 . . ?
C37 C24 C25 121.1(4) . . ?
C37 C24 C23 119.7(4) . . ?
C25 C24 C23 119.0(4) . . ?
C26 C25 C24 122.3(4) . . ?
C26 C25 C30 118.6(4) . . ?
C24 C25 C30 119.1(4) . . ?
C27 C26 C25 122.0(5) . . ?
C27 C26 H26A 119.0 . . ?
C25 C26 H26A 119.0 . . ?
C26 C27 C28 119.5(5) . . ?
C26 C27 H27A 120.2 . . ?
C28 C27 H27A 120.2 . . ?
C29 C28 C27 120.8(5) . . ?
C29 C28 H28A 119.6 . . ?
C27 C28 H28A 119.6 . . ?
C28 C29 C30 121.3(5) . . ?
C28 C29 H29A 119.3 . . ?
C30 C29 H29A 119.3 . . ?
C29 C30 C31 122.6(4) . . ?
C29 C30 C25 117.8(5) . . ?
C31 C30 C25 119.6(4) . . ?
C32 C31 C30 120.9(4) . . ?
C32 C31 C38 120.9(4) . . ?
C30 C31 C38 118.2(4) . . ?
C31 C32 C33 123.1(4) . . ?
C31 C32 C37 119.4(4) . . ?
C33 C32 C37 117.5(4) . . ?
C34 C33 C32 122.1(5) . . ?
C34 C33 H33A 119.0 . . ?
C32 C33 H33A 119.0 . . ?
C33 C34 C35 120.1(6) . . ?
C33 C34 H34A 119.9 . . ?
C35 C34 H34A 119.9 . . ?
C36 C35 C34 120.6(5) . . ?
C36 C35 H35A 119.7 . . ?
C34 C35 H35A 119.7 . . ?
C35 C36 C37 121.9(5) . . ?
C35 C36 H36A 119.0 . . ?
C37 C36 H36A 119.0 . . ?
C24 C37 C36 122.7(4) . . ?
C24 C37 C32 119.7(4) . . ?
C36 C37 C32 117.6(4) . . ?
N10 C38 C31 112.4(4) . . ?
N10 C38 H38A 109.1 . . ?
C31 C38 H38A 109.1 . . ?
N10 C38 H38B 109.1 . . ?
C31 C38 H38B 109.1 . . ?
H38A C38 H38B 107.9 . . ?
N12 C39 N10 111.3(4) . . ?
N12 C39 H39A 124.4 . . ?
N10 C39 H39A 124.4 . . ?
N11 C40 N12 115.3(4) . . ?
N11 C40 H40A 122.3 . . ?
N12 C40 H40A 122.3 . . ?
O9 C41 H41A 109.5 . . ?
O9 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O9 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O10 C42 H42A 109.5 . . ?
O10 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O10 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O1 Cl1 O2 118.5(6) . . ?
O1 Cl1 O3' 118.4(8) . . ?
O2 Cl1 O3' 98.5(14) . . ?
O1 Cl1 O4 99.2(6) . . ?
O2 Cl1 O4 118.1(9) . . ?
O3' Cl1 O4 104.3(12) . . ?
O1 Cl1 O4' 122.0(7) . . ?
O2 Cl1 O4' 118.5(9) . . ?
O3' Cl1 O4' 43.0(12) . . ?
O4 Cl1 O4' 61.3(9) . . ?
O1 Cl1 O3 82.1(14) . . ?
O2 Cl1 O3 75.9(14) . . ?
O3' Cl1 O3 60.3(14) . . ?
O4 Cl1 O3 161.9(19) . . ?
O4' Cl1 O3 103(2) . . ?
O1 Cl1 O2' 108.5(6) . . ?
O2 Cl1 O2' 57.0(9) . . ?
O3' Cl1 O2' 133.1(9) . . ?
O4 Cl1 O2' 65.6(10) . . ?
O4' Cl1 O2' 109.8(9) . . ?
O3 Cl1 O2' 131.3(18) . . ?
O5 Cl2 O8' 94.0(9) . . ?
O5 Cl2 O6 107.9(4) . . ?
O8' Cl2 O6 120.2(11) . . ?
O5 Cl2 O7 107.8(5) . . ?
O8' Cl2 O7 116.0(10) . . ?
O6 Cl2 O7 108.9(3) . . ?
O5 Cl2 O8 127.2(8) . . ?
O8' Cl2 O8 33.2(7) . . ?
O6 Cl2 O8 104.2(9) . . ?
O7 Cl2 O8 99.7(9) . . ?
O8' O8 Cl2 69.9(12) . . ?
O8 O8' Cl2 76.9(13) . . ?
C41 O9 Zn2 130.3(5) . . ?
C41 O9 H9B 114.9 . . ?
Zn2 O9 H9B 114.9 . . ?
C42 O10 Zn2 130.4(4) . . ?
C42 O10 H10A 114.8 . . ?
Zn2 O10 H10A 114.8 . . ?
H1WA O1W H1WB 99(2) . . ?
Cl1 O2 O3 53.1(8) . . ?
Cl1 O3 O2 51.0(8) . . ?
O4' O3' Cl1 69.9(9) . . ?
O3' O4' Cl1 67.2(9) . . ?
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
Zn2 N6 2.109(4) 1_455 ?
Zn2 N1 2.126(4) . ?
Zn2 N12 2.131(4) 1_454 ?
Zn2 N7 2.138(4) . ?
Zn2 O10 2.227(4) . ?
Zn2 O9 2.232(4) . ?
N1 C1 1.319(6) . ?
N1 C2 1.341(6) . ?
N2 C2 1.313(7) . ?
N2 N3 1.373(6) . ?
N3 C1 1.310(6) . ?
N3 C3 1.468(6) . ?
N4 C20 1.326(6) . ?
N4 N5 1.354(5) . ?
N4 C18 1.466(6) . ?
N5 C19 1.306(6) . ?
N6 C20 1.333(6) . ?
N6 C19 1.358(6) . ?
N6 Zn2 2.109(4) 1_655 ?
N7 C21 1.339(6) . ?
N7 C22 1.339(5) . ?
N8 C21 1.313(6) . ?
N8 N9 1.357(5) . ?
N9 C22 1.314(6) . ?
N9 C23 1.479(5) . ?
N10 C39 1.323(6) . ?
N10 N11 1.350(6) . ?
N10 C38 1.466(6) . ?
N11 C40 1.326(6) . ?
N12 C39 1.319(6) . ?
N12 C40 1.351(6) . ?
N12 Zn2 2.131(4) 1_656 ?
C1 H1A 0.9300 . ?
C2 H2A 0.9300 . ?
C3 C4 1.510(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C17 1.397(7) . ?
C4 C5 1.407(7) . ?
C5 C6 1.424(7) . ?
C5 C10 1.455(6) . ?
C6 C7 1.349(8) . ?
C6 H6A 0.9300 . ?
C7 C8 1.403(8) . ?
C7 H7A 0.9300 . ?
C8 C9 1.335(8) . ?
C8 H8A 0.9300 . ?
C9 C10 1.424(7) . ?
C9 H9A 0.9300 . ?
C10 C11 1.408(7) . ?
C11 C12 1.405(7) . ?
C11 C18 1.522(6) . ?
C12 C13 1.430(7) . ?
C12 C17 1.435(7) . ?
C13 C14 1.358(9) . ?
C13 H13A 0.9300 . ?
C14 C15 1.398(9) . ?
C14 H14A 0.9300 . ?
C15 C16 1.356(8) . ?
C15 H15A 0.9300 . ?
C16 C17 1.422(7) . ?
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 1.518(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C37 1.392(6) . ?
C24 C25 1.420(6) . ?
C25 C26 1.415(7) . ?
C25 C30 1.431(6) . ?
C26 C27 1.356(8) . ?
C26 H26A 0.9300 . ?
C27 C28 1.403(8) . ?
C27 H27A 0.9300 . ?
C28 C29 1.366(8) . ?
C28 H28A 0.9300 . ?
C29 C30 1.417(7) . ?
C29 H29A 0.9300 . ?
C30 C31 1.420(6) . ?
C31 C32 1.396(6) . ?
C31 C38 1.517(6) . ?
C32 C33 1.431(7) . ?
C32 C37 1.448(6) . ?
C33 C34 1.345(7) . ?
C33 H33A 0.9300 . ?
C34 C35 1.403(8) . ?
C34 H34A 0.9300 . ?
C35 C36 1.354(7) . ?
C35 H35A 0.9300 . ?
C36 C37 1.419(7) . ?
C36 H36A 0.9300 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9300 . ?
C41 O9 1.489(11) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 O10 1.424(8) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
Cl1 O1 1.363(5) . ?
Cl1 O2 1.376(7) . ?
Cl1 O3' 1.386(8) . ?
Cl1 O4 1.409(7) . ?
Cl1 O4' 1.412(8) . ?
Cl1 O3 1.416(10) . ?
Cl1 O2' 1.456(8) . ?
Cl2 O5 1.390(6) . ?
Cl2 O8' 1.389(13) . ?
Cl2 O6 1.401(4) . ?
Cl2 O7 1.406(5) . ?
Cl2 O8 1.441(7) . ?
O8 O8' 0.811(17) . ?
O9 H9B 0.9300 . ?
O10 H10A 0.9300 . ?
O1W H1WA 0.853(10) . ?
O1W H1WB 0.856(10) . ?
O2 O3 1.72(3) . ?
O3' O4' 1.03(3) . ?
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
N6 Zn2 N1 C1 -142.8(4) 1_455 . . . ?
N12 Zn2 N1 C1 -46.2(4) 1_454 . . . ?
N7 Zn2 N1 C1 45.2(4) . . . . ?
O10 Zn2 N1 C1 -24(25) . . . . ?
O9 Zn2 N1 C1 131.1(4) . . . . ?
N6 Zn2 N1 C2 39.8(4) 1_455 . . . ?
N12 Zn2 N1 C2 136.4(4) 1_454 . . . ?
N7 Zn2 N1 C2 -132.2(4) . . . . ?
O10 Zn2 N1 C2 159(25) . . . . ?
O9 Zn2 N1 C2 -46.2(4) . . . . ?
C2 N2 N3 C1 0.4(5) . . . . ?
C2 N2 N3 C3 178.9(4) . . . . ?
C20 N4 N5 C19 -0.6(6) . . . . ?
C18 N4 N5 C19 -179.6(5) . . . . ?
N6 Zn2 N7 C21 175.6(9) 1_455 . . . ?
N1 Zn2 N7 C21 -75.3(5) . . . . ?
N12 Zn2 N7 C21 18.0(5) 1_454 . . . ?
O10 Zn2 N7 C21 104.4(5) . . . . ?
O9 Zn2 N7 C21 -175.2(5) . . . . ?
N6 Zn2 N7 C22 -2.0(13) 1_455 . . . ?
N1 Zn2 N7 C22 107.1(4) . . . . ?
N12 Zn2 N7 C22 -159.6(4) 1_454 . . . ?
O10 Zn2 N7 C22 -73.3(4) . . . . ?
O9 Zn2 N7 C22 7.2(4) . . . . ?
C21 N8 N9 C22 -0.7(5) . . . . ?
C21 N8 N9 C23 175.9(4) . . . . ?
C39 N10 N11 C40 1.0(5) . . . . ?
C38 N10 N11 C40 -177.5(4) . . . . ?
N2 N3 C1 N1 -1.1(5) . . . . ?
C3 N3 C1 N1 -179.5(4) . . . . ?
C2 N1 C1 N3 1.3(5) . . . . ?
Zn2 N1 C1 N3 -176.7(3) . . . . ?
N3 N2 C2 N1 0.5(6) . . . . ?
C1 N1 C2 N2 -1.1(6) . . . . ?
Zn2 N1 C2 N2 176.6(3) . . . . ?
C1 N3 C3 C4 -111.4(5) . . . . ?
N2 N3 C3 C4 70.3(5) . . . . ?
N3 C3 C4 C17 75.9(6) . . . . ?
N3 C3 C4 C5 -103.8(5) . . . . ?
C17 C4 C5 C6 -179.2(5) . . . . ?
C3 C4 C5 C6 0.4(7) . . . . ?
C17 C4 C5 C10 1.4(7) . . . . ?
C3 C4 C5 C10 -178.9(4) . . . . ?
C4 C5 C6 C7 -179.5(6) . . . . ?
C10 C5 C6 C7 -0.2(9) . . . . ?
C5 C6 C7 C8 1.0(10) . . . . ?
C6 C7 C8 C9 0.3(11) . . . . ?
C7 C8 C9 C10 -2.4(10) . . . . ?
C8 C9 C10 C11 -175.2(5) . . . . ?
C8 C9 C10 C5 3.1(8) . . . . ?
C4 C5 C10 C11 -4.0(7) . . . . ?
C6 C5 C10 C11 176.6(5) . . . . ?
C4 C5 C10 C9 177.6(4) . . . . ?
C6 C5 C10 C9 -1.8(7) . . . . ?
C9 C10 C11 C12 -178.4(5) . . . . ?
C5 C10 C11 C12 3.4(7) . . . . ?
C9 C10 C11 C18 1.4(7) . . . . ?
C5 C10 C11 C18 -176.9(4) . . . . ?
C10 C11 C12 C13 179.5(5) . . . . ?
C18 C11 C12 C13 -0.3(7) . . . . ?
C10 C11 C12 C17 -0.2(7) . . . . ?
C18 C11 C12 C17 -179.9(4) . . . . ?
C11 C12 C13 C14 -179.1(5) . . . . ?
C17 C12 C13 C14 0.6(8) . . . . ?
C12 C13 C14 C15 1.1(9) . . . . ?
C13 C14 C15 C16 -1.2(9) . . . . ?
C14 C15 C16 C17 -0.5(9) . . . . ?
C5 C4 C17 C16 -178.2(5) . . . . ?
C3 C4 C17 C16 2.2(7) . . . . ?
C5 C4 C17 C12 1.8(7) . . . . ?
C3 C4 C17 C12 -177.8(4) . . . . ?
C15 C16 C17 C4 -177.8(5) . . . . ?
C15 C16 C17 C12 2.2(7) . . . . ?
C11 C12 C17 C4 -2.5(7) . . . . ?
C13 C12 C17 C4 177.8(4) . . . . ?
C11 C12 C17 C16 177.5(4) . . . . ?
C13 C12 C17 C16 -2.2(7) . . . . ?
C20 N4 C18 C11 -125.0(6) . . . . ?
N5 N4 C18 C11 53.8(7) . . . . ?
C12 C11 C18 N4 75.6(6) . . . . ?
C10 C11 C18 N4 -104.2(6) . . . . ?
N4 N5 C19 N6 1.2(6) . . . . ?
C20 N6 C19 N5 -1.3(6) . . . . ?
Zn2 N6 C19 N5 173.4(4) 1_655 . . . ?
N5 N4 C20 N6 -0.2(6) . . . . ?
C18 N4 C20 N6 178.7(5) . . . . ?
C19 N6 C20 N4 0.9(6) . . . . ?
Zn2 N6 C20 N4 -174.1(3) 1_655 . . . ?
N9 N8 C21 N7 0.4(6) . . . . ?
C22 N7 C21 N8 0.0(6) . . . . ?
Zn2 N7 C21 N8 -178.1(4) . . . . ?
N8 N9 C22 N7 0.8(6) . . . . ?
C23 N9 C22 N7 -175.5(4) . . . . ?
C21 N7 C22 N9 -0.5(5) . . . . ?
Zn2 N7 C22 N9 177.7(3) . . . . ?
C22 N9 C23 C24 -104.2(6) . . . . ?
N8 N9 C23 C24 79.8(5) . . . . ?
N9 C23 C24 C37 -95.8(5) . . . . ?
N9 C23 C24 C25 88.3(5) . . . . ?
C37 C24 C25 C26 179.8(4) . . . . ?
C23 C24 C25 C26 -4.4(7) . . . . ?
C37 C24 C25 C30 -0.3(7) . . . . ?
C23 C24 C25 C30 175.5(4) . . . . ?
C24 C25 C26 C27 -179.4(5) . . . . ?
C30 C25 C26 C27 0.7(8) . . . . ?
C25 C26 C27 C28 0.6(9) . . . . ?
C26 C27 C28 C29 -0.2(9) . . . . ?
C27 C28 C29 C30 -1.4(9) . . . . ?
C28 C29 C30 C31 -176.2(5) . . . . ?
C28 C29 C30 C25 2.6(7) . . . . ?
C26 C25 C30 C29 -2.3(7) . . . . ?
C24 C25 C30 C29 177.8(4) . . . . ?
C26 C25 C30 C31 176.6(4) . . . . ?
C24 C25 C30 C31 -3.3(6) . . . . ?
C29 C30 C31 C32 -177.5(4) . . . . ?
C25 C30 C31 C32 3.7(6) . . . . ?
C29 C30 C31 C38 0.4(7) . . . . ?
C25 C30 C31 C38 -178.5(4) . . . . ?
C30 C31 C32 C33 179.8(4) . . . . ?
C38 C31 C32 C33 2.0(7) . . . . ?
C30 C31 C32 C37 -0.5(7) . . . . ?
C38 C31 C32 C37 -178.3(4) . . . . ?
C31 C32 C33 C34 -177.0(5) . . . . ?
C37 C32 C33 C34 3.4(7) . . . . ?
C32 C33 C34 C35 -2.5(9) . . . . ?
C33 C34 C35 C36 1.3(9) . . . . ?
C34 C35 C36 C37 -1.0(9) . . . . ?
C25 C24 C37 C36 -177.0(4) . . . . ?
C23 C24 C37 C36 7.2(7) . . . . ?
C25 C24 C37 C32 3.4(6) . . . . ?
C23 C24 C37 C32 -172.3(4) . . . . ?
C35 C36 C37 C24 -177.7(5) . . . . ?
C35 C36 C37 C32 1.8(8) . . . . ?
C31 C32 C37 C24 -3.0(6) . . . . ?
C33 C32 C37 C24 176.7(4) . . . . ?
C31 C32 C37 C36 177.4(4) . . . . ?
C33 C32 C37 C36 -2.9(6) . . . . ?
C39 N10 C38 C31 -126.9(5) . . . . ?
N11 N10 C38 C31 51.2(6) . . . . ?
C32 C31 C38 N10 -114.2(5) . . . . ?
C30 C31 C38 N10 68.0(6) . . . . ?
C40 N12 C39 N10 1.1(5) . . . . ?
Zn2 N12 C39 N10 -165.2(3) 1_656 . . . ?
N11 N10 C39 N12 -1.4(6) . . . . ?
C38 N10 C39 N12 176.9(4) . . . . ?
N10 N11 C40 N12 -0.3(6) . . . . ?
C39 N12 C40 N11 -0.5(6) . . . . ?
Zn2 N12 C40 N11 165.7(4) 1_656 . . . ?
O5 Cl2 O8 O8' 2(4) . . . . ?
O6 Cl2 O8 O8' -124(3) . . . . ?
O7 Cl2 O8 O8' 123(3) . . . . ?
O5 Cl2 O8' O8 -178(3) . . . . ?
O6 Cl2 O8' O8 68(3) . . . . ?
O7 Cl2 O8' O8 -66(3) . . . . ?
N6 Zn2 O9 C41 -78.8(7) 1_455 . . . ?
N1 Zn2 O9 C41 10.5(7) . . . . ?
N12 Zn2 O9 C41 179.2(8) 1_454 . . . ?
N7 Zn2 O9 C41 102.5(7) . . . . ?
O10 Zn2 O9 C41 -169.6(7) . . . . ?
N6 Zn2 O10 C42 34.4(6) 1_455 . . . ?
N1 Zn2 O10 C42 -84(25) . . . . ?
N12 Zn2 O10 C42 -62.2(6) 1_454 . . . ?
N7 Zn2 O10 C42 -153.7(6) . . . . ?
O9 Zn2 O10 C42 120.4(6) . . . . ?
O1 Cl1 O2 O3 72.6(19) . . . . ?
O3' Cl1 O2 O3 -56.3(15) . . . . ?
O4 Cl1 O2 O3 -167.6(19) . . . . ?
O4' Cl1 O2 O3 -97(2) . . . . ?
O2' Cl1 O2 O3 167(2) . . . . ?
O1 Cl1 O3 O2 -122.2(10) . . . . ?
O3' Cl1 O3 O2 108.6(19) . . . . ?
O4 Cl1 O3 O2 142(4) . . . . ?
O4' Cl1 O3 O2 116.7(9) . . . . ?
O2' Cl1 O3 O2 -15(2) . . . . ?
O1 Cl1 O3' O4' 107.7(13) . . . . ?
O2 Cl1 O3' O4' -123.2(16) . . . . ?
O4 Cl1 O3' O4' -1.3(18) . . . . ?
O3 Cl1 O3' O4' 168(3) . . . . ?
O2' Cl1 O3' O4' -71(3) . . . . ?
O1 Cl1 O4' O3' -98.7(19) . . . . ?
O2 Cl1 O4' O3' 70.4(19) . . . . ?
O4 Cl1 O4' O3' 179(2) . . . . ?
O3 Cl1 O4' O3' -10(2) . . . . ?
O2' Cl1 O4' O3' 132.8(18) . . . . ?
