#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:35:27 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179755 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/51/7005101.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_7005101
loop_
_publ_author_name
'An, Yan'
'Lin, Yan-Yong'
'Wang, Hui'
'Sun, Hong-Zhe'
'Tong, Ming-Liang'
'Ji, Liang-Nian'
'Mao, Zong-Wan'
_publ_section_title
;
 Cleavage of double-strand DNA by zinc complexes of dicationic
 2,2'-dipyridyl derivatives.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1250
_journal_page_last               1254
_journal_paper_doi               10.1039/b616754c
_journal_year                    2007
_chemical_formula_sum            'C72 H128 Cl8 N12 O36 Zn'
_chemical_formula_weight         2086.83
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 131.918(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.7486(7)
_cell_length_b                   52.014(2)
_cell_length_c                   13.1492(5)
_cell_measurement_reflns_used    12435
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      62.1091
_cell_measurement_theta_min      3.1624
_cell_volume                     9541.6(8)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      163(2)
_diffrn_detector_area_resol_mean 16.0855
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       59
_diffrn_reflns_limit_k_min       -58
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22997
_diffrn_reflns_theta_full        62.41
_diffrn_reflns_theta_max         62.41
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    3.177
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             4392
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.532
_refine_diff_density_min         -0.889
_refine_diff_density_rms         0.116
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1180
_refine_ls_number_reflns         10104
_refine_ls_number_restraints     135
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0735
_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)+(0.1644P)²+5.5103P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2039
_refine_ls_wR_factor_ref         0.2149
_reflns_number_gt                8364
_reflns_number_total             10104
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b616754c.txt
_cod_data_source_block           complex_1
_cod_original_cell_volume        9541.6(6)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7005101
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -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
Zn1 Zn -0.18150(7) 0.875750(17) -0.66012(8) 0.0284(3) Uani 1 1 d . . .
N1 N -0.0933(4) 0.87491(11) -0.4385(6) 0.0284(14) Uani 1 1 d . . .
N2 N -0.2379(5) 0.90725(12) -0.6203(6) 0.0305(14) Uani 1 1 d . . .
N3 N 0.1958(5) 0.83720(14) -0.0488(7) 0.0401(16) Uani 1 1 d . . .
N4 N -0.5157(5) 0.95775(13) -0.8564(7) 0.0375(15) Uani 1 1 d . . .
N5 N -0.2713(5) 0.84490(13) -0.6873(7) 0.0307(14) Uani 1 1 d . . .
N6 N -0.3051(4) 0.87684(11) -0.8778(6) 0.0266(13) Uani 1 1 d . . .
N7 N -0.3084(6) 0.79392(13) -0.4336(7) 0.0390(16) Uani 1 1 d . . .
N8 N -0.4121(6) 0.90446(14) -1.2979(7) 0.0420(17) Uani 1 1 d . . .
N9 N -0.0839(5) 0.84950(13) -0.6433(6) 0.0334(15) Uani 1 1 d . . .
N10 N -0.0884(4) 0.90055(13) -0.6562(6) 0.0291(13) Uani 1 1 d . . .
N11 N -0.0669(7) 0.76327(17) -0.7288(10) 0.059(2) Uani 1 1 d . . .
N12 N 0.0029(5) 0.98825(14) -0.5684(7) 0.0404(16) Uani 1 1 d . . .
C1 C -0.0247(6) 0.85741(16) -0.3493(8) 0.0348(18) Uani 1 1 d . . .
H1 H -0.0105 0.8445 -0.3845 0.042 Uiso 1 1 calc R . .
C2 C 0.0248(6) 0.85711(15) -0.2134(8) 0.0327(17) Uani 1 1 d . . .
C3 C 0.0049(6) 0.87600(16) -0.1615(8) 0.0361(18) Uani 1 1 d . . .
H3 H 0.0377 0.8763 -0.0669 0.043 Uiso 1 1 calc R . .
C4 C -0.0633(6) 0.89442(15) -0.2489(8) 0.0338(17) Uani 1 1 d . . .
H4 H -0.0767 0.9077 -0.2141 0.041 Uiso 1 1 calc R . .
C5 C -0.1123(6) 0.89358(15) -0.3871(8) 0.0315(17) Uani 1 1 d . . .
C6 C -0.1914(5) 0.91146(14) -0.4875(8) 0.0282(15) Uani 1 1 d . . .
C7 C -0.2140(6) 0.93160(17) -0.4455(9) 0.0364(18) Uani 1 1 d . . .
H7 H -0.1792 0.9343 -0.3511 0.044 Uiso 1 1 calc R . .
C8 C -0.2885(6) 0.94796(14) -0.5430(8) 0.0341(17) Uani 1 1 d . . .
H8 H -0.3059 0.9617 -0.5157 0.041 Uiso 1 1 calc R . .
C9 C -0.3380(6) 0.94422(15) -0.6813(9) 0.0325(17) Uani 1 1 d . . .
C10 C -0.3078(6) 0.92338(15) -0.7124(8) 0.0317(16) Uani 1 1 d . . .
H10 H -0.3395 0.9206 -0.8056 0.038 Uiso 1 1 calc R . .
C11 C 0.0891(6) 0.83444(16) -0.1252(8) 0.0353(18) Uani 1 1 d . . .
H11A H 0.0644 0.8190 -0.1844 0.042 Uiso 1 1 calc R . .
H11B H 0.0831 0.8312 -0.0570 0.042 Uiso 1 1 calc R . .
C12 C -0.4131(6) 0.96284(15) -0.7904(9) 0.0339(17) Uani 1 1 d . . .
H12A H -0.4107 0.9631 -0.8634 0.041 Uiso 1 1 calc R . .
H12B H -0.3954 0.9803 -0.7497 0.041 Uiso 1 1 calc R . .
C13 C 0.2106(7) 0.83941(19) -0.1484(11) 0.053(2) Uani 1 1 d . . .
H13A H 0.1743 0.8545 -0.2075 0.063 Uiso 1 1 calc R . .
H13B H 0.2794 0.8428 -0.0956 0.063 Uiso 1 1 calc R . .
C14 C 0.1814(10) 0.8165(3) -0.2393(14) 0.069(3) Uani 1 1 d . . .
H14A H 0.1990 0.8194 -0.2938 0.104 Uiso 1 1 calc R . .
H14B H 0.1120 0.8140 -0.3004 0.104 Uiso 1 1 calc R . .
H14C H 0.2144 0.8011 -0.1828 0.104 Uiso 1 1 calc R . .
C15 C 0.2439(8) 0.81262(18) 0.0395(11) 0.062(3) Uani 1 1 d . . .
H15A H 0.2347 0.8121 0.1053 0.075 Uiso 1 1 calc R . .
H15B H 0.2116 0.7974 -0.0206 0.075 Uiso 1 1 calc R . .
C16 C 0.3499(9) 0.8110(2) 0.1174(18) 0.093(6) Uani 1 1 d . . .
H16A H 0.3730 0.7936 0.1547 0.140 Uiso 1 1 calc R . .
H16B H 0.3846 0.8235 0.1925 0.140 Uiso 1 1 calc R . .
H16C H 0.3608 0.8148 0.0558 0.140 Uiso 1 1 calc R . .
C17 C 0.2375(7) 0.86094(16) 0.0407(10) 0.052(3) Uani 1 1 d . . .
H17A H 0.3036 0.8634 0.0780 0.063 Uiso 1 1 calc R . .
H17B H 0.1994 0.8760 -0.0176 0.063 Uiso 1 1 calc R . .
C18 C 0.2407(10) 0.8608(2) 0.1576(12) 0.081(5) Uani 1 1 d . . .
H18A H 0.2715 0.8766 0.2111 0.122 Uiso 1 1 calc R . .
H18B H 0.2775 0.8459 0.2160 0.122 Uiso 1 1 calc R . .
H18C H 0.1753 0.8598 0.1223 0.122 Uiso 1 1 calc R . .
C19 C -0.5213(7) 0.95691(19) -0.7468(11) 0.047(2) Uani 1 1 d . . .
H19A H -0.4852 0.9416 -0.6891 0.057 Uiso 1 1 calc R . .
H19B H -0.4875 0.9722 -0.6880 0.057 Uiso 1 1 calc R . .
C20 C -0.6179(8) 0.9560(3) -0.7912(14) 0.068(3) Uani 1 1 d . . .
H20A H -0.6124 0.9495 -0.7163 0.102 Uiso 1 1 calc R . .
H20B H -0.6596 0.9446 -0.8705 0.102 Uiso 1 1 calc R . .
H20C H -0.6453 0.9734 -0.8160 0.102 Uiso 1 1 calc R . .
C21 C -0.5765(8) 0.9802(2) -0.9523(14) 0.066(3) Uani 1 1 d . . .
H21A H -0.6430 0.9737 -1.0215 0.079 Uiso 1 1 calc R . .
H21B H -0.5768 0.9932 -0.8976 0.079 Uiso 1 1 calc R . .
C22 C -0.5565(12) 0.9939(3) -1.0262(17) 0.088(4) Uani 1 1 d . . .
H22A H -0.6006 1.0085 -1.0748 0.132 Uiso 1 1 calc R . .
H22B H -0.5649 0.9823 -1.0922 0.132 Uiso 1 1 calc R . .
H22C H -0.4903 1.0002 -0.9619 0.132 Uiso 1 1 calc R . .
C23 C -0.5509(7) 0.93207(17) -0.9313(10) 0.045(2) Uani 1 1 d . . .
H23A H -0.5056 0.9185 -0.8660 0.054 Uiso 1 1 calc R . .
H23B H -0.6138 0.9282 -0.9600 0.054 Uiso 1 1 calc R . .
C24 C -0.5612(9) 0.9305(3) -1.0528(12) 0.072(3) Uani 1 1 d . . .
H24A H -0.5767 0.9127 -1.0869 0.108 Uiso 1 1 calc R . .
H24B H -0.5010 0.9356 -1.0279 0.108 Uiso 1 1 calc R . .
H24C H -0.6129 0.9419 -1.1242 0.108 Uiso 1 1 calc R . .
C25 C -0.2503(6) 0.82800(15) -0.5946(8) 0.0315(16) Uani 1 1 d . . .
H25 H -0.1911 0.8300 -0.5033 0.038 Uiso 1 1 calc R . .
C26 C -0.3097(6) 0.80745(14) -0.6224(8) 0.0299(16) Uani 1 1 d . . .
C27 C -0.3947(6) 0.80485(16) -0.7575(9) 0.0364(18) Uani 1 1 d . . .
H27 H -0.4365 0.7909 -0.7828 0.044 Uiso 1 1 calc R . .
C28 C -0.4188(6) 0.82227(17) -0.8544(9) 0.0372(18) Uani 1 1 d . . .
H28 H -0.4775 0.8206 -0.9464 0.045 Uiso 1 1 calc R . .
C29 C -0.3567(6) 0.84247(13) -0.8173(7) 0.0293(16) Uani 1 1 d D . .
C30 C -0.3774(6) 0.86173(15) -0.9181(8) 0.0354(18) Uani 1 1 d D . .
C31 C -0.4680(6) 0.86369(19) -1.0470(9) 0.041(2) Uani 1 1 d . . .
H31 H -0.5192 0.8533 -1.0715 0.050 Uiso 1 1 calc R . .
C32 C -0.4824(6) 0.88096(18) -1.1392(8) 0.0380(19) Uani 1 1 d . . .
H32 H -0.5441 0.8826 -1.2279 0.046 Uiso 1 1 calc R . .
C33 C -0.4062(6) 0.89603(15) -1.1018(8) 0.0338(17) Uani 1 1 d . . .
C34 C -0.3205(6) 0.89344(14) -0.9702(8) 0.0300(16) Uani 1 1 d . . .
H34 H -0.2686 0.9040 -0.9419 0.036 Uiso 1 1 calc R . .
C35 C -0.2777(6) 0.78831(15) -0.5144(8) 0.0337(17) Uani 1 1 d . . .
H35A H -0.2068 0.7873 -0.4490 0.040 Uiso 1 1 calc R . .
H35B H -0.3029 0.7712 -0.5579 0.040 Uiso 1 1 calc R . .
C36 C -0.4206(6) 0.91563(15) -1.1996(8) 0.0349(17) Uani 1 1 d . . .
H36A H -0.3725 0.9295 -1.1458 0.042 Uiso 1 1 calc R . .
H36B H -0.4849 0.9235 -1.2530 0.042 Uiso 1 1 calc R . .
C37 C -0.2668(7) 0.81920(15) -0.3596(9) 0.0395(19) Uani 1 1 d . . .
H37A H -0.2892 0.8328 -0.4281 0.047 Uiso 1 1 calc R . .
H37B H -0.2932 0.8232 -0.3167 0.047 Uiso 1 1 calc R . .
C38 C -0.1596(8) 0.8207(2) -0.2513(11) 0.056(3) Uani 1 1 d . . .
H38A H -0.1403 0.8384 -0.2179 0.083 Uiso 1 1 calc R . .
H38B H -0.1318 0.8154 -0.2900 0.083 Uiso 1 1 calc R . .
H38C H -0.1366 0.8093 -0.1754 0.083 Uiso 1 1 calc R . .
C39 C -0.2671(8) 0.77233(17) -0.3279(10) 0.048(2) Uani 1 1 d . . .
H39A H -0.1984 0.7701 -0.2791 0.057 Uiso 1 1 calc R . .
H39B H -0.2715 0.7775 -0.2598 0.057 Uiso 1 1 calc R . .
C40 C -0.3184(12) 0.7467(2) -0.3910(14) 0.077(4) Uani 1 1 d U . .
H40A H -0.2832 0.7331 -0.3214 0.116 Uiso 1 1 calc R . .
H40B H -0.3215 0.7425 -0.4665 0.116 Uiso 1 1 calc R . .
H40C H -0.3835 0.7479 -0.4255 0.116 Uiso 1 1 calc R . .
C41 C -0.4175(6) 0.7951(2) -0.5343(10) 0.046(2) Uani 1 1 d . . .
H41A H -0.4432 0.7787 -0.5861 0.055 Uiso 1 1 calc R . .
H41B H -0.4392 0.8091 -0.6006 0.055 Uiso 1 1 calc R . .
C42 C -0.4610(9) 0.7997(3) -0.4679(15) 0.077(4) Uani 1 1 d U . .
H42A H -0.5311 0.8000 -0.5393 0.116 Uiso 1 1 calc R . .
H42B H -0.4382 0.8162 -0.4195 0.116 Uiso 1 1 calc R . .
H42C H -0.4410 0.7858 -0.4031 0.116 Uiso 1 1 calc R . .
C43 C -0.4814(8) 0.88211(19) -1.3829(10) 0.051(2) Uani 1 1 d . . .
H43A H -0.4676 0.8748 -1.4377 0.061 Uiso 1 1 calc R . .
H43B H -0.4684 0.8685 -1.3197 0.061 Uiso 1 1 calc R . .
C44 C -0.5868(9) 0.8889(3) -1.4786(11) 0.069(3) Uani 1 1 d . . .
H44A H -0.6253 0.8734 -1.5251 0.103 Uiso 1 1 calc R . .
H44B H -0.6019 0.9014 -1.5467 0.103 Uiso 1 1 calc R . .
H44C H -0.6015 0.8965 -1.4261 0.103 Uiso 1 1 calc R . .
C45 C -0.4358(8) 0.92642(19) -1.3961(10) 0.050(2) Uani 1 1 d . . .
H45A H -0.4378 0.9190 -1.4673 0.060 Uiso 1 1 calc R . .
H45B H -0.5009 0.9329 -1.4424 0.060 Uiso 1 1 calc R . .
C46 C -0.3700(9) 0.9485(2) -1.3344(12) 0.058(3) Uani 1 1 d . . .
H46A H -0.3915 0.9610 -1.4057 0.087 Uiso 1 1 calc R . .
H46B H -0.3053 0.9426 -1.2898 0.087 Uiso 1 1 calc R . .
H46C H -0.3694 0.9566 -1.2665 0.087 Uiso 1 1 calc R . .
C47 C -0.3099(8) 0.89537(18) -1.2147(11) 0.049(2) Uani 1 1 d . . .
H47A H -0.2662 0.9096 -1.1537 0.059 Uiso 1 1 calc R . .
H47B H -0.2981 0.8810 -1.1559 0.059 Uiso 1 1 calc R . .
C48 C -0.2844(9) 0.8867(2) -1.2960(12) 0.060(3) Uani 1 1 d . . .
H48A H -0.2152 0.8887 -1.2408 0.090 Uiso 1 1 calc R . .
H48B H -0.3192 0.8971 -1.3790 0.090 Uiso 1 1 calc R . .
H48C H -0.3020 0.8685 -1.3211 0.090 Uiso 1 1 calc R . .
C49 C -0.0845(7) 0.82322(16) -0.6392(9) 0.0366(18) Uani 1 1 d . . .
H49 H -0.1344 0.8150 -0.6500 0.044 Uiso 1 1 calc R . .
C50 C -0.0146(8) 0.80801(18) -0.6197(9) 0.045(2) Uani 1 1 d . . .
C51 C 0.0571(8) 0.8205(2) -0.6033(12) 0.055(2) Uani 1 1 d . . .
H51 H 0.1066 0.8109 -0.5880 0.066 Uiso 1 1 calc R . .
C52 C 0.0574(8) 0.8470(2) -0.6091(12) 0.054(2) Uani 1 1 d . . .
H52 H 0.1062 0.8557 -0.5996 0.065 Uiso 1 1 calc R . .
C53 C -0.0125(6) 0.86052(14) -0.6284(9) 0.0386(19) Uani 1 1 d D . .
C54 C -0.0146(6) 0.88942(14) -0.6324(8) 0.0394(19) Uani 1 1 d D . .
C55 C 0.0565(6) 0.9030(2) -0.6145(10) 0.047(2) Uani 1 1 d . . .
H55 H 0.1099 0.8943 -0.5925 0.056 Uiso 1 1 calc R . .
C56 C 0.0484(6) 0.92992(17) -0.6296(10) 0.042(2) Uani 1 1 d . . .
H56 H 0.0945 0.9397 -0.6221 0.051 Uiso 1 1 calc R . .
C57 C -0.0300(7) 0.94188(17) -0.6561(9) 0.0387(19) Uani 1 1 d . . .
C58 C -0.0960(6) 0.92689(16) -0.6707(8) 0.0316(17) Uani 1 1 d . . .
H58 H -0.1500 0.9350 -0.6921 0.038 Uiso 1 1 calc R . .
C59 C -0.0112(8) 0.77931(18) -0.5998(11) 0.051(2) Uani 1 1 d . . .
H59A H -0.0362 0.7756 -0.5547 0.061 Uiso 1 1 calc R . .
H59B H 0.0566 0.7737 -0.5368 0.061 Uiso 1 1 calc R . .
C60 C -0.0467(7) 0.97028(16) -0.6899(9) 0.043(2) Uani 1 1 d . . .
H60A H -0.1165 0.9736 -0.7534 0.051 Uiso 1 1 calc R . .
H60B H -0.0249 0.9746 -0.7388 0.051 Uiso 1 1 calc R . .
C61 C -0.1709(7) 0.7667(2) -0.8147(11) 0.057(3) Uani 1 1 d . . .
H61A H -0.2039 0.7573 -0.9015 0.068 Uiso 1 1 calc R . .
H61B H -0.1859 0.7852 -0.8375 0.068 Uiso 1 1 calc R . .
C62 C -0.2127(10) 0.7578(3) -0.7538(19) 0.086(4) Uani 1 1 d . . .
H62A H -0.2814 0.7616 -0.8176 0.130 Uiso 1 1 calc R . .
H62B H -0.1806 0.7668 -0.6673 0.130 Uiso 1 1 calc R . .
H62C H -0.2029 0.7392 -0.7370 0.130 Uiso 1 1 calc R . .
C63 C -0.0410(11) 0.7355(2) -0.6879(18) 0.087(4) Uani 1 1 d U . .
H63A H -0.0897 0.7244 -0.7674 0.105 Uiso 1 1 calc R . .
H63B H -0.0418 0.7317 -0.6149 0.105 Uiso 1 1 calc R . .
C64 C 0.0590(13) 0.7288(3) -0.6361(18) 0.107(6) Uani 1 1 d . . .
H64A H 0.0715 0.7104 -0.6152 0.160 Uiso 1 1 calc R . .
H64B H 0.1081 0.7388 -0.5534 0.160 Uiso 1 1 calc R . .
H64C H 0.0609 0.7331 -0.7070 0.160 Uiso 1 1 calc R . .
C65 C -0.0388(9) 0.7719(3) -0.8113(13) 0.071(3) Uani 1 1 d . . .
H65A H -0.0545 0.7904 -0.8324 0.085 Uiso 1 1 calc R . .
H65B H 0.0317 0.7703 -0.7500 0.085 Uiso 1 1 calc R . .
C66 C -0.0826(13) 0.7582(3) -0.9442(15) 0.090(5) Uani 1 1 d . . .
H66A H -0.0589 0.7661 -0.9845 0.135 Uiso 1 1 calc R . .
H66B H -0.1526 0.7597 -1.0080 0.135 Uiso 1 1 calc R . .
H66C H -0.0645 0.7400 -0.9256 0.135 Uiso 1 1 calc R . .
C67 C 0.1098(7) 0.9831(2) -0.4669(12) 0.059(3) Uani 1 1 d . . .
H67A H 0.1330 0.9835 -0.5159 0.070 Uiso 1 1 calc R . .
H67B H 0.1211 0.9655 -0.4294 0.070 Uiso 1 1 calc R . .
C68 C 0.1691(10) 1.0024(3) -0.3469(17) 0.092(5) Uani 1 1 d . . .
H68A H 0.2375 0.9985 -0.2891 0.138 Uiso 1 1 calc R . .
H68B H 0.1508 1.0010 -0.2926 0.138 Uiso 1 1 calc R . .
H68C H 0.1566 1.0199 -0.3830 0.138 Uiso 1 1 calc R . .
C69 C -0.0199(9) 1.01566(19) -0.6239(12) 0.056(3) Uani 1 1 d . . .
H69A H -0.0898 1.0171 -0.7017 0.068 Uiso 1 1 calc R . .
H69B H -0.0027 1.0276 -0.5517 0.068 Uiso 1 1 calc R . .
C70 C 0.0306(14) 1.0241(3) -0.6704(17) 0.085(4) Uani 1 1 d U . .
H70A H 0.0271 1.0429 -0.6794 0.127 Uiso 1 1 calc R . .
H70B H -0.0001 1.0163 -0.7590 0.127 Uiso 1 1 calc R . .
H70C H 0.0979 1.0188 -0.6032 0.127 Uiso 1 1 calc R . .
C71 C -0.0349(9) 0.9841(2) -0.4972(12) 0.057(3) Uani 1 1 d . . .
H71A H -0.0228 0.9660 -0.4667 0.068 Uiso 1 1 calc R . .
H71B H 0.0032 0.9950 -0.4142 0.068 Uiso 1 1 calc R . .
C72 C -0.1372(10) 0.9896(3) -0.5768(18) 0.077(4) Uani 1 1 d . . .
H72A H -0.1551 0.9838 -0.5254 0.116 Uiso 1 1 calc R . .
H72B H -0.1761 0.9805 -0.6643 0.116 Uiso 1 1 calc R . .
H72C H -0.1485 1.0081 -0.5936 0.116 Uiso 1 1 calc R . .
Cl1 Cl -0.47409(16) 0.87386(4) -0.6919(2) 0.0409(5) Uani 1 1 d D . .
O1 O -0.5259(7) 0.86909(15) -0.8320(8) 0.066(2) Uani 1 1 d . . .
O2 O -0.4826(9) 0.85323(19) -0.6312(11) 0.093(3) Uani 1 1 d U . .
O3 O -0.3757(7) 0.8747(4) -0.6185(17) 0.142(5) Uani 1 1 d DU . .
O4 O -0.5115(13) 0.8959(2) -0.6817(14) 0.121(4) Uani 1 1 d U . .
Cl5 Cl 0.1458(2) 0.92229(5) -0.2273(3) 0.0636(7) Uani 1 1 d . . .
O17 O 0.0481(8) 0.9269(2) -0.3338(10) 0.086(3) Uani 1 1 d . . .
O18 O 0.1973(10) 0.9423(3) -0.2224(19) 0.165(9) Uani 1 1 d . . .
O19 O 0.1654(9) 0.91966(19) -0.1035(10) 0.102(4) Uani 1 1 d . . .
O20 O 0.1572(13) 0.8976(3) -0.2666(17) 0.128(4) Uani 1 1 d U . .
Cl7 Cl -0.2660(3) 0.82551(6) -1.0400(3) 0.0840(11) Uani 1 1 d D . .
O25 O -0.2819(8) 0.81842(19) -0.9533(10) 0.080(2) Uani 1 1 d . . .
O26 O -0.2383(10) 0.8037(2) -1.0690(12) 0.103(3) Uani 1 1 d U . .
O27 O -0.1982(10) 0.8467(2) -0.9699(14) 0.113(4) Uani 1 1 d D . .
O28 O -0.3515(7) 0.83589(19) -1.1693(9) 0.095(3) Uani 1 1 d DU . .
Cl3 Cl -0.32911(16) 0.98006(4) -0.9960(2) 0.0436(5) Uani 1 1 d D . .
O9 O -0.3127(6) 0.95579(12) -0.9311(8) 0.0582(19) Uani 1 1 d . . .
O10 O -0.3233(11) 0.99981(18) -0.9198(12) 0.102(3) Uani 1 1 d DU . .
O11 O -0.2583(9) 0.9841(3) -1.0020(15) 0.113(4) Uani 1 1 d . . .
O12 O -0.4172(9) 0.9797(2) -1.1358(11) 0.110(5) Uani 1 1 d . . .
Cl2 Cl -0.01824(16) 0.76431(4) -0.3176(2) 0.0482(5) Uani 1 1 d . . .
O5 O -0.0516(5) 0.78897(11) -0.3856(7) 0.0495(16) Uani 1 1 d . . .
O6 O 0.0816(6) 0.76324(15) -0.2254(9) 0.073(2) Uani 1 1 d . . .
O7 O -0.0548(8) 0.74458(14) -0.4143(10) 0.090(3) Uani 1 1 d . . .
O8 O -0.0505(8) 0.7606(2) -0.2475(12) 0.092(3) Uani 1 1 d . . .
Cl4 Cl -0.06376(19) 0.92971(5) -0.9751(2) 0.0539(6) Uani 1 1 d . . .
O13 O -0.1240(6) 0.93579(16) -1.1169(8) 0.067(2) Uani 1 1 d . . .
O14 O -0.0141(7) 0.95221(16) -0.8946(8) 0.071(2) Uani 1 1 d . . .
O15 O 0.0049(8) 0.9107(2) -0.9430(10) 0.092(3) Uani 1 1 d . . .
O16 O -0.1189(8) 0.9194(3) -0.9473(9) 0.094(3) Uani 1 1 d . . .
Cl6 Cl -0.6874(2) 0.95588(7) -1.4493(4) 0.0846(10) Uani 1 1 d D . .
O21 O -0.6695(10) 0.9744(2) -1.3518(13) 0.152(6) Uani 1 1 d D . .
O22 O -0.7730(6) 0.9633(3) -1.5772(10) 0.120(4) Uani 1 1 d DU . .
O23 O -0.6111(6) 0.9562(2) -1.4433(12) 0.107(4) Uani 1 1 d DU . .
O24 O -0.6972(10) 0.9318(2) -1.4119(15) 0.156(6) Uani 1 1 d DU . .
Cl8 Cl -0.7157(3) 0.80616(8) -0.5619(4) 0.0911(11) Uani 1 1 d . . .
O29 O -0.7748(8) 0.8286(2) -0.6139(13) 0.098(3) Uani 1 1 d . . .
O30 O -0.7683(9) 0.7849(2) -0.5726(17) 0.122(4) Uani 1 1 d U . .
O31 O -0.7015(8) 0.7987(3) -0.6472(12) 0.098(3) Uani 1 1 d . . .
O32 O -0.6234(10) 0.8117(3) -0.4282(12) 0.122(5) Uani 1 1 d . . .
O1W O -0.0416(12) 0.8582(3) -0.9524(15) 0.122(4) Uani 1 1 d U . .
H1WA H -0.0045 0.8712 -0.9159 0.147 Uiso 1 1 d R . .
H1WB H -0.0725 0.8561 -0.9267 0.147 Uiso 1 1 d R . .
O2W O 0.0551(10) 0.8156(3) -0.9132(14) 0.116(4) Uani 1 1 d . . .
H2WA H 0.0189 0.8284 -0.9361 0.140 Uiso 1 1 d R . .
H2WB H 0.1057 0.8173 -0.8296 0.140 Uiso 1 1 d R . .
O3W O 0.2694(11) 0.8873(4) -0.3357(16) 0.133(5) Uani 1 1 d U . .
H3WA H 0.2506 0.8914 -0.2944 0.159 Uiso 1 1 d R . .
H3WB H 0.3079 0.8979 -0.3267 0.159 Uiso 1 1 d R . .
O4W O 0.3353(12) 0.8343(4) -0.2629(19) 0.147(5) Uani 1 1 d U . .
H4WA H 0.3165 0.8498 -0.2870 0.176 Uiso 1 1 d R . .
H4WB H 0.3468 0.8281 -0.3104 0.176 Uiso 1 1 d R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
N10 Zn1 N6 98.7(2) . . ?
N10 Zn1 N9 76.0(3) . . ?
N6 Zn1 N9 103.6(2) . . ?
N10 Zn1 N5 167.5(3) . . ?
N6 Zn1 N5 77.0(2) . . ?
N9 Zn1 N5 93.4(3) . . ?
N10 Zn1 N1 95.8(2) . . ?
N6 Zn1 N1 161.5(2) . . ?
N9 Zn1 N1 90.9(2) . . ?
N5 Zn1 N1 91.0(2) . . ?
N10 Zn1 N2 93.4(3) . . ?
N6 Zn1 N2 92.0(2) . . ?
N9 Zn1 N2 162.2(2) . . ?
N5 Zn1 N2 98.4(3) . . ?
N1 Zn1 N2 75.7(2) . . ?
C1 N1 C5 117.5(7) . . ?
C1 N1 Zn1 126.9(5) . . ?
C5 N1 Zn1 115.6(5) . . ?
C10 N2 C6 117.9(7) . . ?
C10 N2 Zn1 126.3(5) . . ?
C6 N2 Zn1 115.6(5) . . ?
C13 N3 C17 108.3(8) . . ?
C13 N3 C11 110.7(7) . . ?
C17 N3 C11 110.8(7) . . ?
C13 N3 C15 111.1(8) . . ?
C17 N3 C15 110.6(7) . . ?
C11 N3 C15 105.4(7) . . ?
C19 N4 C12 109.2(7) . . ?
C19 N4 C23 108.3(7) . . ?
C12 N4 C23 111.0(7) . . ?
C19 N4 C21 108.7(8) . . ?
C12 N4 C21 107.5(7) . . ?
C23 N4 C21 112.0(8) . . ?
C25 N5 C29 118.0(7) . . ?
C25 N5 Zn1 127.9(5) . . ?
C29 N5 Zn1 114.0(5) . . ?
C30 N6 C34 117.9(6) . . ?
C30 N6 Zn1 114.5(5) . . ?
C34 N6 Zn1 126.9(5) . . ?
C37 N7 C41 110.0(7) . . ?
C37 N7 C39 108.9(7) . . ?
C41 N7 C39 112.9(7) . . ?
C37 N7 C35 109.9(7) . . ?
C41 N7 C35 108.2(7) . . ?
C39 N7 C35 106.9(7) . . ?
C47 N8 C36 107.8(7) . . ?
C47 N8 C43 109.7(7) . . ?
C36 N8 C43 113.0(7) . . ?
C47 N8 C45 110.7(7) . . ?
C36 N8 C45 107.0(7) . . ?
C43 N8 C45 108.7(7) . . ?
C53 N9 C49 117.0(7) . . ?
C53 N9 Zn1 115.8(5) . . ?
C49 N9 Zn1 127.1(6) . . ?
C54 N10 C58 117.5(7) . . ?
C54 N10 Zn1 116.5(5) . . ?
C58 N10 Zn1 126.0(5) . . ?
C61 N11 C63 109.7(10) . . ?
C61 N11 C59 111.2(8) . . ?
C63 N11 C59 108.2(10) . . ?
C61 N11 C65 108.8(10) . . ?
C63 N11 C65 110.3(11) . . ?
C59 N11 C65 108.7(9) . . ?
C67 N12 C60 109.7(7) . . ?
C67 N12 C71 108.6(9) . . ?
C60 N12 C71 110.5(7) . . ?
C67 N12 C69 111.8(8) . . ?
C60 N12 C69 107.0(7) . . ?
C71 N12 C69 109.2(8) . . ?
C2 C1 N1 124.5(8) . . ?
C2 C1 H1 117.8 . . ?
N1 C1 H1 117.8 . . ?
C1 C2 C3 118.0(8) . . ?
C1 C2 C11 120.6(7) . . ?
C3 C2 C11 120.8(7) . . ?
C4 C3 C2 119.1(7) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 120.2(8) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
N1 C5 C4 120.7(7) . . ?
N1 C5 C6 116.4(7) . . ?
C4 C5 C6 122.7(7) . . ?
N2 C6 C7 122.5(7) . . ?
N2 C6 C5 116.6(7) . . ?
C7 C6 C5 121.0(7) . . ?
C6 C7 C8 119.0(8) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
C7 C8 C9 120.1(7) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 C10 116.1(7) . . ?
C8 C9 C12 122.3(7) . . ?
C10 C9 C12 121.3(8) . . ?
N2 C10 C9 124.5(7) . . ?
N2 C10 H10 117.8 . . ?
C9 C10 H10 117.8 . . ?
C2 C11 N3 116.7(7) . . ?
C2 C11 H11A 108.1 . . ?
N3 C11 H11A 108.1 . . ?
C2 C11 H11B 108.1 . . ?
N3 C11 H11B 108.1 . . ?
H11A C11 H11B 107.3 . . ?
C9 C12 N4 117.0(7) . . ?
C9 C12 H12A 108.0 . . ?
N4 C12 H12A 108.0 . . ?
C9 C12 H12B 108.0 . . ?
N4 C12 H12B 108.0 . . ?
H12A C12 H12B 107.3 . . ?
C14 C13 N3 116.5(9) . . ?
C14 C13 H13A 108.2 . . ?
N3 C13 H13A 108.2 . . ?
C14 C13 H13B 108.2 . . ?
N3 C13 H13B 108.2 . . ?
H13A C13 H13B 107.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 N3 113.5(10) . . ?
C16 C15 H15A 108.9 . . ?
N3 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
N3 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
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 . . ?
C18 C17 N3 116.1(9) . . ?
C18 C17 H17A 108.3 . . ?
N3 C17 H17A 108.3 . . ?
C18 C17 H17B 108.3 . . ?
N3 C17 H17B 108.3 . . ?
H17A C17 H17B 107.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N4 117.9(9) . . ?
C20 C19 H19A 107.8 . . ?
N4 C19 H19A 107.8 . . ?
C20 C19 H19B 107.8 . . ?
N4 C19 H19B 107.8 . . ?
H19A C19 H19B 107.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N4 123.2(11) . . ?
C22 C21 H21A 106.5 . . ?
N4 C21 H21A 106.5 . . ?
C22 C21 H21B 106.5 . . ?
N4 C21 H21B 106.5 . . ?
H21A C21 H21B 106.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 N4 115.9(9) . . ?
C24 C23 H23A 108.3 . . ?
N4 C23 H23A 108.3 . . ?
C24 C23 H23B 108.3 . . ?
N4 C23 H23B 108.3 . . ?
H23A C23 H23B 107.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N5 C25 C26 124.5(7) . . ?
N5 C25 H25 117.8 . . ?
C26 C25 H25 117.8 . . ?
C27 C26 C25 116.1(7) . . ?
C27 C26 C35 122.7(7) . . ?
C25 C26 C35 121.0(7) . . ?
C28 C27 C26 120.5(8) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 119.6(8) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
N5 C29 C28 121.2(7) . . ?
N5 C29 C30 116.4(7) . . ?
C28 C29 C30 122.4(7) . . ?
N6 C30 C31 122.2(7) . . ?
N6 C30 C29 116.8(7) . . ?
C31 C30 C29 121.0(8) . . ?
C32 C31 C30 118.8(8) . . ?
C32 C31 H31 120.6 . . ?
C30 C31 H31 120.6 . . ?
C31 C32 C33 120.0(7) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 116.6(7) . . ?
C34 C33 C36 122.1(8) . . ?
C32 C33 C36 121.1(7) . . ?
N6 C34 C33 124.3(7) . . ?
N6 C34 H34 117.9 . . ?
C33 C34 H34 117.9 . . ?
C26 C35 N7 115.6(6) . . ?
C26 C35 H35A 108.4 . . ?
N7 C35 H35A 108.4 . . ?
C26 C35 H35B 108.4 . . ?
N7 C35 H35B 108.4 . . ?
H35A C35 H35B 107.4 . . ?
C33 C36 N8 113.8(7) . . ?
C33 C36 H36A 108.8 . . ?
N8 C36 H36A 108.8 . . ?
C33 C36 H36B 108.8 . . ?
N8 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
C38 C37 N7 116.4(8) . . ?
C38 C37 H37A 108.2 . . ?
N7 C37 H37A 108.2 . . ?
C38 C37 H37B 108.2 . . ?
N7 C37 H37B 108.2 . . ?
H37A C37 H37B 107.3 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 N7 113.2(8) . . ?
C40 C39 H39A 108.9 . . ?
N7 C39 H39A 108.9 . . ?
C40 C39 H39B 108.9 . . ?
N7 C39 H39B 108.9 . . ?
H39A C39 H39B 107.7 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N7 C41 C42 114.8(9) . . ?
N7 C41 H41A 108.6 . . ?
C42 C41 H41A 108.6 . . ?
N7 C41 H41B 108.6 . . ?
C42 C41 H41B 108.6 . . ?
H41A C41 H41B 107.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 N8 115.3(9) . . ?
C44 C43 H43A 108.4 . . ?
N8 C43 H43A 108.4 . . ?
C44 C43 H43B 108.4 . . ?
N8 C43 H43B 108.4 . . ?
H43A C43 H43B 107.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 N8 116.6(8) . . ?
C46 C45 H45A 108.1 . . ?
N8 C45 H45A 108.1 . . ?
C46 C45 H45B 108.1 . . ?
N8 C45 H45B 108.1 . . ?
H45A C45 H45B 107.3 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 N8 115.5(9) . . ?
C48 C47 H47A 108.4 . . ?
N8 C47 H47A 108.4 . . ?
C48 C47 H47B 108.4 . . ?
N8 C47 H47B 108.4 . . ?
H47A C47 H47B 107.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N9 C49 C50 122.7(8) . . ?
N9 C49 H49 118.7 . . ?
C50 C49 H49 118.7 . . ?
C51 C50 C49 117.3(9) . . ?
C51 C50 C59 121.2(10) . . ?
C49 C50 C59 121.0(9) . . ?
C50 C51 C52 120.3(9) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C53 C52 C51 119.2(9) . . ?
C53 C52 H52 120.4 . . ?
C51 C52 H52 120.4 . . ?
N9 C53 C52 123.5(8) . . ?
N9 C53 C54 114.9(7) . . ?
C52 C53 C54 121.6(8) . . ?
N10 C54 C55 123.4(8) . . ?
N10 C54 C53 116.2(8) . . ?
C55 C54 C53 120.4(8) . . ?
C54 C55 C56 118.9(8) . . ?
C54 C55 H55 120.5 . . ?
C56 C55 H55 120.5 . . ?
C55 C56 C57 118.0(8) . . ?
C55 C56 H56 121.0 . . ?
C57 C56 H56 121.0 . . ?
C58 C57 C56 118.8(8) . . ?
C58 C57 C60 121.7(9) . . ?
C56 C57 C60 118.7(8) . . ?
C57 C58 N10 123.3(7) . . ?
C57 C58 H58 118.4 . . ?
N10 C58 H58 118.4 . . ?
C50 C59 N11 115.6(9) . . ?
C50 C59 H59A 108.4 . . ?
N11 C59 H59A 108.4 . . ?
C50 C59 H59B 108.4 . . ?
N11 C59 H59B 108.4 . . ?
H59A C59 H59B 107.4 . . ?
C57 C60 N12 115.5(7) . . ?
C57 C60 H60A 108.4 . . ?
N12 C60 H60A 108.4 . . ?
C57 C60 H60B 108.4 . . ?
N12 C60 H60B 108.4 . . ?
H60A C60 H60B 107.5 . . ?
N11 C61 C62 116.3(11) . . ?
N11 C61 H61A 108.2 . . ?
C62 C61 H61A 108.2 . . ?
N11 C61 H61B 108.2 . . ?
C62 C61 H61B 108.2 . . ?
H61A C61 H61B 107.4 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N11 C63 C64 112.3(13) . . ?
N11 C63 H63A 109.2 . . ?
C64 C63 H63A 109.2 . . ?
N11 C63 H63B 109.2 . . ?
C64 C63 H63B 109.2 . . ?
H63A C63 H63B 107.9 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 N11 119.5(12) . . ?
C66 C65 H65A 107.4 . . ?
N11 C65 H65A 107.4 . . ?
C66 C65 H65B 107.4 . . ?
N11 C65 H65B 107.4 . . ?
H65A C65 H65B 107.0 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N12 C67 C68 114.1(9) . . ?
N12 C67 H67A 108.7 . . ?
C68 C67 H67A 108.7 . . ?
N12 C67 H67B 108.7 . . ?
C68 C67 H67B 108.7 . . ?
H67A C67 H67B 107.6 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 N12 114.8(10) . . ?
C70 C69 H69A 108.6 . . ?
N12 C69 H69A 108.6 . . ?
C70 C69 H69B 108.6 . . ?
N12 C69 H69B 108.6 . . ?
H69A C69 H69B 107.6 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C71 N12 117.2(10) . . ?
C72 C71 H71A 108.0 . . ?
N12 C71 H71A 108.0 . . ?
C72 C71 H71B 108.0 . . ?
N12 C71 H71B 108.0 . . ?
H71A C71 H71B 107.3 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O4 Cl1 O3 115.0(11) . . ?
O4 Cl1 O2 108.5(9) . . ?
O3 Cl1 O2 103.2(10) . . ?
O4 Cl1 O1 108.4(7) . . ?
O3 Cl1 O1 110.2(8) . . ?
O2 Cl1 O1 111.4(6) . . ?
O18 Cl5 O17 108.9(8) . . ?
O18 Cl5 O19 112.3(11) . . ?
O17 Cl5 O19 109.2(8) . . ?
O18 Cl5 O20 114.5(13) . . ?
O17 Cl5 O20 101.6(9) . . ?
O19 Cl5 O20 109.7(8) . . ?
O26 Cl7 O25 108.9(6) . . ?
O26 Cl7 O28 107.6(7) . . ?
O25 Cl7 O28 112.4(7) . . ?
O26 Cl7 O27 117.4(9) . . ?
O25 Cl7 O27 104.7(7) . . ?
O28 Cl7 O27 106.0(8) . . ?
O10 Cl3 O11 108.0(9) . . ?
O10 Cl3 O12 113.7(8) . . ?
O11 Cl3 O12 104.7(9) . . ?
O10 Cl3 O9 109.8(6) . . ?
O11 Cl3 O9 109.5(7) . . ?
O12 Cl3 O9 110.9(6) . . ?
O6 Cl2 O7 108.5(6) . . ?
O6 Cl2 O8 109.8(7) . . ?
O7 Cl2 O8 109.2(8) . . ?
O6 Cl2 O5 110.4(5) . . ?
O7 Cl2 O5 109.9(5) . . ?
O8 Cl2 O5 109.1(5) . . ?
O16 Cl4 O13 110.2(6) . . ?
O16 Cl4 O14 110.4(6) . . ?
O13 Cl4 O14 110.0(5) . . ?
O16 Cl4 O15 109.2(8) . . ?
O13 Cl4 O15 107.8(6) . . ?
O14 Cl4 O15 109.3(7) . . ?
O23 Cl6 O22 112.3(6) . . ?
O23 Cl6 O24 111.4(6) . . ?
O22 Cl6 O24 110.8(6) . . ?
O23 Cl6 O21 108.8(6) . . ?
O22 Cl6 O21 106.5(6) . . ?
O24 Cl6 O21 106.9(6) . . ?
O31 Cl8 O30 101.6(9) . . ?
O31 Cl8 O29 110.5(8) . . ?
O30 Cl8 O29 108.8(7) . . ?
O31 Cl8 O32 108.6(8) . . ?
O30 Cl8 O32 117.4(10) . . ?
O29 Cl8 O32 109.6(9) . . ?
H1WA O1W H1WB 113.2 . . ?
H2WA O2W H2WB 108.1 . . ?
H3WA O3W H3WB 115.1 . . ?
H4WA O4W H4WB 109.4 . . ?
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
Zn1 N10 2.144(6) . ?
Zn1 N6 2.169(6) . ?
Zn1 N9 2.172(7) . ?
Zn1 N5 2.176(7) . ?
Zn1 N1 2.189(6) . ?
Zn1 N2 2.195(6) . ?
N1 C1 1.357(11) . ?
N1 C5 1.359(11) . ?
N2 C10 1.330(11) . ?
N2 C6 1.350(10) . ?
N3 C13 1.514(15) . ?
N3 C17 1.514(12) . ?
N3 C11 1.533(11) . ?
N3 C15 1.548(11) . ?
N4 C19 1.513(13) . ?
N4 C12 1.514(11) . ?
N4 C23 1.523(12) . ?
N4 C21 1.528(11) . ?
N5 C25 1.332(11) . ?
N5 C29 1.358(11) . ?
N6 C30 1.333(11) . ?
N6 C34 1.355(10) . ?
N7 C37 1.507(11) . ?
N7 C41 1.524(12) . ?
N7 C39 1.534(11) . ?
N7 C35 1.537(12) . ?
N8 C47 1.514(14) . ?
N8 C36 1.520(11) . ?
N8 C43 1.532(12) . ?
N8 C45 1.549(11) . ?
N9 C53 1.345(12) . ?
N9 C49 1.369(11) . ?
N10 C54 1.330(11) . ?
N10 C58 1.378(11) . ?
N11 C61 1.471(14) . ?
N11 C63 1.507(16) . ?
N11 C59 1.516(14) . ?
N11 C65 1.556(17) . ?
N12 C67 1.515(13) . ?
N12 C60 1.518(11) . ?
N12 C71 1.521(13) . ?
N12 C69 1.527(12) . ?
C1 C2 1.356(12) . ?
C1 H1 0.9500 . ?
C2 C3 1.383(13) . ?
C2 C11 1.523(11) . ?
C3 C4 1.382(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(12) . ?
C4 H4 0.9500 . ?
C5 C6 1.480(11) . ?
C6 C7 1.377(12) . ?
C7 C8 1.388(13) . ?
C7 H7 0.9500 . ?
C8 C9 1.397(13) . ?
C8 H8 0.9500 . ?
C9 C10 1.404(12) . ?
C9 C12 1.510(11) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.509(17) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.511(18) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.50(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.487(15) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.44(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.477(17) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.404(12) . ?
C25 H25 0.9500 . ?
C26 C27 1.390(13) . ?
C26 C35 1.493(12) . ?
C27 C28 1.372(13) . ?
C27 H27 0.9500 . ?
C28 C29 1.393(12) . ?
C28 H28 0.9500 . ?
C29 C30 1.491(8) . ?
C30 C31 1.386(12) . ?
C31 C32 1.383(13) . ?
C31 H31 0.9500 . ?
C32 C33 1.400(13) . ?
C32 H32 0.9500 . ?
C33 C34 1.371(12) . ?
C33 C36 1.516(11) . ?
C34 H34 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.500(15) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.527(15) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.562(15) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.515(18) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.469(16) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.504(16) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.401(14) . ?
C49 H49 0.9500 . ?
C50 C51 1.375(16) . ?
C50 C59 1.510(14) . ?
C51 C52 1.381(16) . ?
C51 H51 0.9500 . ?
C52 C53 1.353(14) . ?
C52 H52 0.9500 . ?
C53 C54 1.503(8) . ?
C54 C55 1.383(14) . ?
C55 C56 1.407(14) . ?
C55 H55 0.9500 . ?
C56 C57 1.410(14) . ?
C56 H56 0.9500 . ?
C57 C58 1.363(13) . ?
C57 C60 1.514(13) . ?
C58 H58 0.9500 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.52(2) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.55(2) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.521(18) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.547(15) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.496(19) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.47(2) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
Cl1 O4 1.396(11) . ?
Cl1 O3 1.399(9) . ?
Cl1 O2 1.408(10) . ?
Cl1 O1 1.417(8) . ?
Cl5 O18 1.391(12) . ?
Cl5 O17 1.395(11) . ?
Cl5 O19 1.415(13) . ?
Cl5 O20 1.452(15) . ?
Cl7 O26 1.404(10) . ?
Cl7 O25 1.406(11) . ?
Cl7 O28 1.452(8) . ?
Cl7 O27 1.453(8) . ?
Cl3 O10 1.387(8) . ?
Cl3 O11 1.397(11) . ?
Cl3 O12 1.432(11) . ?
Cl3 O9 1.437(7) . ?
Cl2 O6 1.395(9) . ?
Cl2 O7 1.405(9) . ?
Cl2 O8 1.413(10) . ?
Cl2 O5 1.445(6) . ?
Cl4 O16 1.412(10) . ?
Cl4 O13 1.428(8) . ?
Cl4 O14 1.428(8) . ?
Cl4 O15 1.445(11) . ?
Cl6 O23 1.380(8) . ?
Cl6 O22 1.395(8) . ?
Cl6 O24 1.402(9) . ?
Cl6 O21 1.452(8) . ?
Cl8 O31 1.372(12) . ?
Cl8 O30 1.423(15) . ?
Cl8 O29 1.430(11) . ?
Cl8 O32 1.450(14) . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8500 . ?
O2W H2WA 0.8499 . ?
O2W H2WB 0.8499 . ?
O3W H3WA 0.8500 . ?
O3W H3WB 0.8499 . ?
O4W H4WA 0.8501 . ?
O4W H4WB 0.8500 . ?
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
O1W H1WA O15 0.85 2.12 2.846(19) 143.7 .
O1W H1WB O27 0.85 2.08 2.85(2) 150.5 .
O2W H2WA O1W 0.85 1.85 2.69(2) 169.2 .
O2W H2WB O29 0.85 2.22 3.057(19) 169.5 1_655
O3W H3WA O20 0.85 2.04 2.84(2) 158.1 .
O3W H3WB O24 0.85 2.06 2.75(2) 138.8 1_656
O4W H4WA O3W 0.85 2.06 2.91(3) 175.9 .
O4W H4WB O32 0.85 2.14 2.99(2) 178.9 1_655
