#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/24/2222400.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2222400
loop_
_publ_author_name
'Wu, Huilu'
'Yun, Ruirui'
'Li, Ke'
'Tao, Sun'
'Wang, Kaitong'
_publ_section_title
;
 Bis[1,3-bis(1-benzyl-1H-benzimidazol-2-yl)-2-oxapropane]zinc(II)
 dipicrate dimethylformamide disolvate
;
_journal_coeditor_code           LH2840
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m786
_journal_paper_doi               10.1107/S1600536809022296
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Zn (C30 H26 N4 O)2] (C6 H2 N3 O7)2, 2C3 H7 N O'
_chemical_formula_moiety
'C60 H52 N8 O2 Zn 2+, 2(C6 H2 N3 O7 -), 2(C3 H7 N O)'
_chemical_formula_sum            'C78 H70 N16 O18 Zn'
_chemical_formula_weight         1584.87
_chemical_name_systematic
;
Bis[1,3-bis(1-benzyl-1H-benzimidazol-2-yl)-2-oxapropane]zinc(II)
dipicrate dimethylformamide disolvate
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 97.2670(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3235(2)
_cell_length_b                   18.1630(3)
_cell_length_c                   30.0144(5)
_cell_measurement_reflns_used    7749
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.16
_cell_volume                     7205.0(2)
_computing_cell_refinement       'RAPID-AUTO (Rigaku/MSC, 2004)'
_computing_data_collection       'RAPID-AUTO (Rigaku/MSC, 2004)'
_computing_data_reduction        'RAPID-AUTO (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER'
_diffrn_measurement_method       'φ and ω'
_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  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            65605
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.427
_exptl_absorpt_correction_T_max  0.9426
_exptl_absorpt_correction_T_min  0.8718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3296
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.858
_refine_ls_extinction_coef       0.00109(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1019
_refine_ls_number_reflns         16426
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.067P)²+0.9168P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1293
_reflns_number_gt                11777
_reflns_number_total             16426
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh2840.cif
_cod_data_source_block           I
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2222400
_cod_database_fobs_code          2222400
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn 0.638400(17) 0.988839(12) 0.247281(7) 0.02001(8) Uani d . 1 . .
O O1 0.71979(11) 0.96447(9) 0.32014(5) 0.0313(4) Uani d . 1 . .
O O2 0.53999(13) 1.02713(8) 0.18066(5) 0.0314(4) Uani d . 1 . .
O O3 0.69357(13) 0.88365(10) -0.14192(5) 0.0419(4) Uani d . 1 . .
O O4 0.7828(2) 1.01940(12) -0.14526(6) 0.0719(7) Uani d . 1 . .
O O5 0.78149(16) 1.06606(11) -0.07982(7) 0.0570(5) Uani d . 1 . .
O O6 0.98063(13) 0.92170(10) 0.03757(5) 0.0416(4) Uani d . 1 . .
O O7 1.00246(14) 0.80582(10) 0.02480(6) 0.0469(5) Uani d . 1 . .
O O8 0.69600(15) 0.70231(10) -0.07005(6) 0.0505(5) Uani d . 1 . .
O O9 0.71053(13) 0.73280(10) -0.13856(5) 0.0432(4) Uani d . 1 . .
O O10 1.11818(14) 0.57178(10) 0.11553(5) 0.0456(5) Uani d . 1 . .
O O11 1.27610(15) 0.62688(15) 0.07752(8) 0.0723(7) Uani d . 1 . .
O O12 1.22390(15) 0.72272(12) 0.04024(7) 0.0569(5) Uani d . 1 . .
O O13 0.95381(16) 0.66027(10) -0.08094(6) 0.0515(5) Uani d . 1 . .
O O14 0.83893(15) 0.58166(12) -0.06673(6) 0.0540(5) Uani d . 1 . .
O O15 0.85306(15) 0.46392(11) 0.07245(6) 0.0515(5) Uani d . 1 . .
O O16 0.94946(15) 0.50220(11) 0.13070(6) 0.0506(5) Uani d . 1 . .
O O17 0.68321(13) 0.07282(10) 0.09630(6) 0.0417(4) Uani d . 1 . .
O O18 0.82449(17) 0.73430(15) 0.05674(7) 0.0777(7) Uani d . 1 . .
N N1 0.53073(13) 0.97799(9) 0.29215(5) 0.0223(4) Uani d . 1 . .
N N2 0.47479(13) 0.96348(9) 0.35851(5) 0.0235(4) Uani d . 1 . .
N N3 0.78731(13) 0.95312(9) 0.24456(5) 0.0225(4) Uani d . 1 . .
N N4 0.93027(13) 0.89371(9) 0.26902(6) 0.0249(4) Uani d . 1 . .
N N5 0.58236(13) 0.89780(9) 0.20769(5) 0.0222(4) Uani d . 1 . .
N N6 0.49619(13) 0.83874(9) 0.14987(6) 0.0243(4) Uani d . 1 . .
N N7 0.64458(12) 1.10460(9) 0.24216(5) 0.0217(4) Uani d . 1 . .
N N8 0.59794(13) 1.21333(9) 0.21164(6) 0.0232(4) Uani d . 1 . .
N N9 0.78936(16) 1.01361(12) -0.10466(7) 0.0394(5) Uani d . 1 . .
N N10 0.96116(14) 0.86512(11) 0.01545(6) 0.0327(4) Uani d . 1 . .
N N11 0.72462(14) 0.74446(11) -0.09777(6) 0.0346(4) Uani d . 1 . .
N N12 1.21010(16) 0.66128(14) 0.05444(7) 0.0426(5) Uani d . 1 . .
N N13 0.91676(17) 0.61739(12) -0.05536(6) 0.0393(5) Uani d . 1 . .
N N14 0.92265(15) 0.50290(10) 0.09008(7) 0.0340(5) Uani d . 1 . .
N N15 0.83209(15) 0.12038(11) 0.07982(6) 0.0330(4) Uani d . 1 . .
N N16 0.86059(16) 0.69339(12) 0.12819(7) 0.0429(5) Uani d . 1 . .
C C1 0.42520(15) 0.98170(10) 0.28564(7) 0.0212(4) Uani d . 1 . .
C C2 0.35658(15) 0.99316(10) 0.24695(7) 0.0230(4) Uani d . 1 . .
H H2A 0.3792 0.9977 0.2183 0.028 Uiso calc R 1 . .
C C3 0.25569(17) 0.99758(11) 0.25170(7) 0.0289(5) Uani d . 1 . .
H H3A 0.2079 1.0053 0.2258 0.035 Uiso calc R 1 . .
C C4 0.22116(17) 0.99103(12) 0.29380(8) 0.0308(5) Uani d . 1 . .
H H4A 0.1508 0.9953 0.2958 0.037 Uiso calc R 1 . .
C C5 0.28706(17) 0.97857(12) 0.33252(7) 0.0295(5) Uani d . 1 . .
H H5A 0.2639 0.9736 0.3610 0.035 Uiso calc R 1 . .
C C6 0.38890(16) 0.97376(11) 0.32733(7) 0.0236(4) Uani d . 1 . .
C C7 0.55559(15) 0.96714(10) 0.33578(6) 0.0211(4) Uani d . 1 . .
C C8 0.66268(16) 0.95911(12) 0.35676(7) 0.0270(5) Uani d . 1 . .
H H8A 0.6813 0.9988 0.3789 0.032 Uiso calc R 1 . .
H H8B 0.6735 0.9109 0.3720 0.032 Uiso calc R 1 . .
C C9 0.81783(16) 0.93253(12) 0.32635(7) 0.0261(5) Uani d . 1 . .
H H9A 0.8166 0.8835 0.3407 0.031 Uiso calc R 1 . .
H H9B 0.8663 0.9645 0.3451 0.031 Uiso calc R 1 . .
C C10 0.84499(15) 0.92633(11) 0.27992(7) 0.0233(4) Uani d . 1 . .
C C11 0.92802(16) 0.90006(11) 0.22272(7) 0.0268(5) Uani d . 1 . .
C C12 0.99580(19) 0.87888(14) 0.19389(8) 0.0380(6) Uani d . 1 . .
H H12A 1.0573 0.8545 0.2045 0.046 Uiso calc R 1 . .
C C13 0.9696(2) 0.89491(15) 0.14870(8) 0.0448(6) Uani d . 1 . .
H H13A 1.0144 0.8818 0.1278 0.054 Uiso calc R 1 . .
C C14 0.8783(2) 0.93001(15) 0.13348(8) 0.0446(6) Uani d . 1 . .
H H14A 0.8619 0.9392 0.1023 0.054 Uiso calc R 1 . .
C C15 0.81116(19) 0.95166(13) 0.16244(7) 0.0341(5) Uani d . 1 . .
H H15A 0.7495 0.9758 0.1518 0.041 Uiso calc R 1 . .
C C16 0.83743(16) 0.93669(11) 0.20773(7) 0.0263(5) Uani d . 1 . .
C C17 0.47390(18) 0.94909(12) 0.40680(7) 0.0281(5) Uani d . 1 . .
H H17A 0.5410 0.9300 0.4196 0.034 Uiso calc R 1 . .
H H17B 0.4232 0.9104 0.4104 0.034 Uiso calc R 1 . .
C C18 0.44972(16) 1.01602(12) 0.43293(7) 0.0253(4) Uani d . 1 . .
C C19 0.4996(2) 1.08176(13) 0.42855(8) 0.0364(5) Uani d . 1 . .
H H19A 0.5472 1.0854 0.4076 0.044 Uiso calc R 1 . .
C C20 0.4813(2) 1.14228(14) 0.45412(8) 0.0457(7) Uani d . 1 . .
H H20A 0.5174 1.1868 0.4512 0.055 Uiso calc R 1 . .
C C21 0.4112(2) 1.13830(15) 0.48382(8) 0.0457(7) Uani d . 1 . .
H H21A 0.3974 1.1803 0.5009 0.055 Uiso calc R 1 . .
C C22 0.36073(19) 1.07298(17) 0.48872(8) 0.0433(6) Uani d . 1 . .
H H22A 0.3123 1.0699 0.5093 0.052 Uiso calc R 1 . .
C C23 0.38073(18) 1.01153(14) 0.46346(8) 0.0353(5) Uani d . 1 . .
H H23A 0.3468 0.9664 0.4673 0.042 Uiso calc R 1 . .
C C24 1.00640(16) 0.85285(12) 0.29916(7) 0.0283(5) Uani d . 1 . .
H H24A 0.9989 0.8657 0.3306 0.034 Uiso calc R 1 . .
H H24B 1.0747 0.8687 0.2934 0.034 Uiso calc R 1 . .
C C25 0.99832(15) 0.77029(12) 0.29365(7) 0.0252(4) Uani d . 1 . .
C C26 0.91468(17) 0.73262(13) 0.30530(8) 0.0314(5) Uani d . 1 . .
H H26A 0.8608 0.7593 0.3156 0.038 Uiso calc R 1 . .
C C27 0.90888(18) 0.65670(13) 0.30215(8) 0.0355(5) Uani d . 1 . .
H H27A 0.8511 0.6317 0.3101 0.043 Uiso calc R 1 . .
C C28 0.98740(19) 0.61710(13) 0.28745(8) 0.0370(6) Uani d . 1 . .
H H28A 0.9839 0.5649 0.2856 0.044 Uiso calc R 1 . .
C C29 1.07080(19) 0.65395(13) 0.27557(8) 0.0366(5) Uani d . 1 . .
H H29A 1.1248 0.6271 0.2655 0.044 Uiso calc R 1 . .
C C30 1.07551(17) 0.72998(12) 0.27840(7) 0.0302(5) Uani d . 1 . .
H H30A 1.1326 0.7550 0.2697 0.036 Uiso calc R 1 . .
C C31 0.58910(15) 0.82256(11) 0.21604(7) 0.0222(4) Uani d . 1 . .
C C32 0.63884(16) 0.78461(12) 0.25259(7) 0.0277(5) Uani d . 1 . .
H H32A 0.6757 0.8099 0.2771 0.033 Uiso calc R 1 . .
C C33 0.63265(18) 0.70887(12) 0.25184(8) 0.0331(5) Uani d . 1 . .
H H33A 0.6661 0.6814 0.2762 0.040 Uiso calc R 1 . .
C C34 0.57790(18) 0.67173(12) 0.21575(8) 0.0347(5) Uani d . 1 . .
H H34A 0.5748 0.6195 0.2164 0.042 Uiso calc R 1 . .
C C35 0.52805(18) 0.70878(12) 0.17908(8) 0.0309(5) Uani d . 1 . .
H H35A 0.4907 0.6835 0.1547 0.037 Uiso calc R 1 . .
C C36 0.53579(16) 0.78486(11) 0.17999(7) 0.0248(4) Uani d . 1 . .
C C37 0.52721(15) 0.90414(11) 0.16806(7) 0.0216(4) Uani d . 1 . .
C C38 0.50469(17) 0.97679(11) 0.14638(7) 0.0266(5) Uani d . 1 . .
H H38A 0.5411 0.9830 0.1198 0.032 Uiso calc R 1 . .
H H38B 0.4312 0.9829 0.1370 0.032 Uiso calc R 1 . .
C C39 0.53686(17) 1.10210(10) 0.16844(7) 0.0250(4) Uani d . 1 . .
H H39A 0.4662 1.1201 0.1630 0.030 Uiso calc R 1 . .
H H39B 0.5697 1.1102 0.1410 0.030 Uiso calc R 1 . .
C C40 0.59380(15) 1.13949(11) 0.20783(7) 0.0219(4) Uani d . 1 . .
C C41 0.65688(15) 1.22920(11) 0.25217(7) 0.0233(4) Uani d . 1 . .
C C42 0.68580(17) 1.29543(12) 0.27277(8) 0.0296(5) Uani d . 1 . .
H H42A 0.6663 1.3414 0.2592 0.035 Uiso calc R 1 . .
C C43 0.74447(17) 1.29117(12) 0.31400(8) 0.0329(5) Uani d . 1 . .
H H43A 0.7654 1.3352 0.3295 0.039 Uiso calc R 1 . .
C C44 0.77373(17) 1.22329(13) 0.33333(8) 0.0331(5) Uani d . 1 . .
H H44A 0.8144 1.2225 0.3617 0.040 Uiso calc R 1 . .
C C45 0.74529(16) 1.15698(12) 0.31241(7) 0.0283(5) Uani d . 1 . .
H H45A 0.7657 1.1111 0.3258 0.034 Uiso calc R 1 . .
C C46 0.68584(15) 1.16080(11) 0.27114(7) 0.0229(4) Uani d . 1 . .
C C47 0.43576(17) 0.82781(12) 0.10608(7) 0.0290(5) Uani d . 1 . .
H H47A 0.3724 0.8566 0.1050 0.035 Uiso calc R 1 . .
H H47B 0.4171 0.7752 0.1026 0.035 Uiso calc R 1 . .
C C48 0.49104(17) 0.85072(11) 0.06750(7) 0.0282(5) Uani d . 1 . .
C C49 0.5921(2) 0.83515(15) 0.06703(9) 0.0444(6) Uani d . 1 . .
H H49A 0.6287 0.8102 0.0918 0.053 Uiso calc R 1 . .
C C50 0.6408(2) 0.85553(18) 0.03091(10) 0.0568(8) Uani d . 1 . .
H H50A 0.7106 0.8446 0.0311 0.068 Uiso calc R 1 . .
C C51 0.5896(2) 0.89111(16) -0.00503(9) 0.0519(7) Uani d . 1 . .
H H51A 0.6234 0.9051 -0.0297 0.062 Uiso calc R 1 . .
C C52 0.4890(2) 0.90652(18) -0.00514(9) 0.0539(8) Uani d . 1 . .
H H52A 0.4528 0.9310 -0.0302 0.065 Uiso calc R 1 . .
C C53 0.4395(2) 0.88672(15) 0.03101(8) 0.0415(6) Uani d . 1 . .
H H53A 0.3698 0.8980 0.0307 0.050 Uiso calc R 1 . .
C C54 0.54907(17) 1.26622(11) 0.17870(7) 0.0274(5) Uani d . 1 . .
H H54A 0.5462 1.3150 0.1932 0.033 Uiso calc R 1 . .
H H54B 0.4787 1.2501 0.1689 0.033 Uiso calc R 1 . .
C C55 0.60443(17) 1.27339(11) 0.13814(7) 0.0271(5) Uani d . 1 . .
C C56 0.70172(18) 1.30224(12) 0.14248(8) 0.0347(5) Uani d . 1 . .
H H56A 0.7340 1.3163 0.1713 0.042 Uiso calc R 1 . .
C C57 0.7517(2) 1.31053(14) 0.10528(10) 0.0474(7) Uani d . 1 . .
H H57A 0.8179 1.3310 0.1084 0.057 Uiso calc R 1 . .
C C58 0.7055(2) 1.28898(15) 0.06341(9) 0.0495(7) Uani d . 1 . .
H H58A 0.7402 1.2945 0.0378 0.059 Uiso calc R 1 . .
C C59 0.6098(2) 1.25962(14) 0.05872(8) 0.0435(6) Uani d . 1 . .
H H59A 0.5785 1.2447 0.0299 0.052 Uiso calc R 1 . .
C C60 0.55879(19) 1.25165(12) 0.09604(7) 0.0329(5) Uani d . 1 . .
H H60A 0.4926 1.2313 0.0927 0.039 Uiso calc R 1 . .
C C61 0.75450(16) 0.87863(13) -0.10704(7) 0.0311(5) Uani d . 1 . .
C C62 0.80654(17) 0.94103(12) -0.08451(7) 0.0294(5) Uani d . 1 . .
C C63 0.86873(16) 0.93764(13) -0.04457(7) 0.0290(5) Uani d . 1 . .
H H63A 0.8982 0.9811 -0.0311 0.035 Uiso calc R 1 . .
C C64 0.88791(16) 0.86988(12) -0.02421(7) 0.0271(5) Uani d . 1 . .
C C65 0.84019(16) 0.80636(13) -0.04190(7) 0.0290(5) Uani d . 1 . .
H H65A 0.8507 0.7605 -0.0268 0.035 Uiso calc R 1 . .
C C66 0.77756(16) 0.81147(13) -0.08177(7) 0.0300(5) Uani d . 1 . .
C C67 1.07224(18) 0.58171(12) 0.07767(7) 0.0305(5) Uani d . 1 . .
C C68 1.11109(17) 0.62750(13) 0.04350(7) 0.0313(5) Uani d . 1 . .
C C69 1.06011(18) 0.64184(13) 0.00217(7) 0.0324(5) Uani d . 1 . .
H H69A 1.0877 0.6745 -0.0178 0.039 Uiso calc R 1 . .
C C70 0.96760(18) 0.60822(12) -0.01038(7) 0.0296(5) Uani d . 1 . .
C C71 0.92477(17) 0.56267(12) 0.01889(7) 0.0300(5) Uani d . 1 . .
H H71A 0.8616 0.5396 0.0097 0.036 Uiso calc R 1 . .
C C72 0.97367(17) 0.55091(12) 0.06127(7) 0.0281(5) Uani d . 1 . .
C C73 0.75874(19) 0.11133(13) 0.10514(8) 0.0349(5) Uani d . 1 . .
H H73A 0.7651 0.1372 0.1329 0.042 Uiso calc R 1 . .
C C74 0.8282(2) 0.08428(17) 0.03657(8) 0.0492(7) Uani d . 1 . .
H H74A 0.7654 0.0559 0.0306 0.074 Uiso calc R 1 . .
H H74B 0.8863 0.0511 0.0368 0.074 Uiso calc R 1 . .
H H74C 0.8304 0.1214 0.0130 0.074 Uiso calc R 1 . .
C C75 0.9203(2) 0.16543(16) 0.09386(9) 0.0465(6) Uani d . 1 . .
H H75A 0.9143 0.1871 0.1233 0.070 Uiso calc R 1 . .
H H75B 0.9249 0.2048 0.0719 0.070 Uiso calc R 1 . .
H H75C 0.9813 0.1348 0.0959 0.070 Uiso calc R 1 . .
C C76 0.8832(2) 0.72248(16) 0.09019(9) 0.0515(7) Uani d . 1 . .
H H76A 0.9520 0.7353 0.0891 0.062 Uiso calc R 1 . .
C C77 0.7586(3) 0.6747(3) 0.13267(16) 0.1046(17) Uani d . 1 . .
H H77A 0.7158 0.6842 0.1042 0.157 Uiso calc R 1 . .
H H77B 0.7351 0.7046 0.1565 0.157 Uiso calc R 1 . .
H H77C 0.7547 0.6224 0.1404 0.157 Uiso calc R 1 . .
C C78 0.9360(2) 0.68289(18) 0.16708(9) 0.0561(8) Uani d . 1 . .
H H78A 1.0026 0.6972 0.1595 0.084 Uiso calc R 1 . .
H H78B 0.9373 0.6310 0.1760 0.084 Uiso calc R 1 . .
H H78C 0.9187 0.7134 0.1920 0.084 Uiso calc R 1 . .
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'
Zn Zn 0.2839 1.4301 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Zn N3 . . 136.28(6) ?
N1 Zn N7 . . 100.17(6) ?
N3 Zn N7 . . 105.03(7) ?
N1 Zn N5 . . 93.77(6) ?
N3 Zn N5 . . 90.27(7) ?
N7 Zn N5 . . 138.74(6) ?
N1 Zn O2 . . 102.74(6) ?
N3 Zn O2 . . 119.08(6) ?
N7 Zn O2 . . 70.51(5) ?
N5 Zn O2 . . 68.58(5) ?
N1 Zn O1 . . 70.02(6) ?
N3 Zn O1 . . 69.62(6) ?
N7 Zn O1 . . 103.72(6) ?
N5 Zn O1 . . 117.55(6) ?
O2 Zn O1 . . 170.22(5) ?
C9 O1 C8 . . 116.46(15) ?
C9 O1 Zn . . 120.42(12) ?
C8 O1 Zn . . 120.22(11) ?
C39 O2 C38 . . 116.10(15) ?
C39 O2 Zn . . 120.11(11) ?
C38 O2 Zn . . 121.75(12) ?
C7 N1 C1 . . 105.49(17) ?
C7 N1 Zn . . 122.89(14) ?
C1 N1 Zn . . 131.60(13) ?
C7 N2 C6 . . 107.08(16) ?
C7 N2 C17 . . 127.81(17) ?
C6 N2 C17 . . 125.09(18) ?
C10 N3 C16 . . 105.64(17) ?
C10 N3 Zn . . 122.61(14) ?
C16 N3 Zn . . 130.32(13) ?
C10 N4 C11 . . 106.96(16) ?
C10 N4 C24 . . 127.20(18) ?
C11 N4 C24 . . 125.60(18) ?
C37 N5 C31 . . 105.30(16) ?
C37 N5 Zn . . 123.62(13) ?
C31 N5 Zn . . 131.04(13) ?
C37 N6 C36 . . 106.55(16) ?
C37 N6 C47 . . 125.96(17) ?
C36 N6 C47 . . 127.46(17) ?
C40 N7 C46 . . 104.82(16) ?
C40 N7 Zn . . 120.92(13) ?
C46 N7 Zn . . 133.90(13) ?
C40 N8 C41 . . 107.03(16) ?
C40 N8 C54 . . 125.72(17) ?
C41 N8 C54 . . 127.25(17) ?
O4 N9 O5 . . 122.9(2) ?
O4 N9 C62 . . 118.8(2) ?
O5 N9 C62 . . 118.2(2) ?
O7 N10 O6 . . 123.45(18) ?
O7 N10 C64 . . 118.59(19) ?
O6 N10 C64 . . 117.94(19) ?
O8 N11 O9 . . 123.0(2) ?
O8 N11 C66 . . 118.47(19) ?
O9 N11 C66 . . 118.5(2) ?
O12 N12 O11 . . 122.6(2) ?
O12 N12 C68 . . 118.7(2) ?
O11 N12 C68 . . 118.7(2) ?
O14 N13 O13 . . 123.07(19) ?
O14 N13 C70 . . 118.5(2) ?
O13 N13 C70 . . 118.4(2) ?
O16 N14 O15 . . 122.0(2) ?
O16 N14 C72 . . 119.84(19) ?
O15 N14 C72 . . 118.16(19) ?
C73 N15 C75 . . 122.3(2) ?
C73 N15 C74 . . 120.9(2) ?
C75 N15 C74 . . 116.8(2) ?
C76 N16 C77 . . 120.0(3) ?
C76 N16 C78 . . 122.3(3) ?
C77 N16 C78 . . 117.6(3) ?
N1 C1 C2 . . 131.6(2) ?
N1 C1 C6 . . 108.92(17) ?
C2 C1 C6 . . 119.47(19) ?
C3 C2 C1 . . 117.9(2) ?
C3 C2 H2A . . 121.0 ?
C1 C2 H2A . . 121.0 ?
C2 C3 C4 . . 121.7(2) ?
C2 C3 H3A . . 119.1 ?
C4 C3 H3A . . 119.1 ?
C5 C4 C3 . . 121.6(2) ?
C5 C4 H4A . . 119.2 ?
C3 C4 H4A . . 119.2 ?
C4 C5 C6 . . 116.2(2) ?
C4 C5 H5A . . 121.9 ?
C6 C5 H5A . . 121.9 ?
C5 C6 N2 . . 131.5(2) ?
C5 C6 C1 . . 123.02(19) ?
N2 C6 C1 . . 105.40(18) ?
N1 C7 N2 . . 113.09(17) ?
N1 C7 C8 . . 122.55(19) ?
N2 C7 C8 . . 124.35(17) ?
O1 C8 C7 . . 104.16(15) ?
O1 C8 H8A . . 110.9 ?
C7 C8 H8A . . 110.9 ?
O1 C8 H8B . . 110.9 ?
C7 C8 H8B . . 110.9 ?
H8A C8 H8B . . 108.9 ?
O1 C9 C10 . . 103.69(15) ?
O1 C9 H9A . . 111.0 ?
C10 C9 H9A . . 111.0 ?
O1 C9 H9B . . 111.0 ?
C10 C9 H9B . . 111.0 ?
H9A C9 H9B . . 109.0 ?
N3 C10 N4 . . 112.73(18) ?
N3 C10 C9 . . 122.59(18) ?
N4 C10 C9 . . 124.67(17) ?
C12 C11 N4 . . 132.0(2) ?
C12 C11 C16 . . 122.4(2) ?
N4 C11 C16 . . 105.60(18) ?
C11 C12 C13 . . 116.7(2) ?
C11 C12 H12A . . 121.6 ?
C13 C12 H12A . . 121.6 ?
C12 C13 C14 . . 121.1(2) ?
C12 C13 H13A . . 119.5 ?
C14 C13 H13A . . 119.5 ?
C15 C14 C13 . . 122.0(2) ?
C15 C14 H14A . . 119.0 ?
C13 C14 H14A . . 119.0 ?
C14 C15 C16 . . 117.2(2) ?
C14 C15 H15A . . 121.4 ?
C16 C15 H15A . . 121.4 ?
C15 C16 N3 . . 130.4(2) ?
C15 C16 C11 . . 120.5(2) ?
N3 C16 C11 . . 109.05(17) ?
N2 C17 C18 . . 113.49(17) ?
N2 C17 H17A . . 108.9 ?
C18 C17 H17A . . 108.9 ?
N2 C17 H17B . . 108.9 ?
C18 C17 H17B . . 108.9 ?
H17A C17 H17B . . 107.7 ?
C19 C18 C23 . . 118.9(2) ?
C19 C18 C17 . . 120.8(2) ?
C23 C18 C17 . . 120.2(2) ?
C20 C19 C18 . . 121.0(2) ?
C20 C19 H19A . . 119.5 ?
C18 C19 H19A . . 119.5 ?
C21 C20 C19 . . 120.1(2) ?
C21 C20 H20A . . 119.9 ?
C19 C20 H20A . . 119.9 ?
C20 C21 C22 . . 119.7(2) ?
C20 C21 H21A . . 120.2 ?
C22 C21 H21A . . 120.2 ?
C21 C22 C23 . . 120.1(2) ?
C21 C22 H22A . . 120.0 ?
C23 C22 H22A . . 120.0 ?
C18 C23 C22 . . 120.2(2) ?
C18 C23 H23A . . 119.9 ?
C22 C23 H23A . . 119.9 ?
N4 C24 C25 . . 113.52(16) ?
N4 C24 H24A . . 108.9 ?
C25 C24 H24A . . 108.9 ?
N4 C24 H24B . . 108.9 ?
C25 C24 H24B . . 108.9 ?
H24A C24 H24B . . 107.7 ?
C30 C25 C26 . . 118.4(2) ?
C30 C25 C24 . . 121.0(2) ?
C26 C25 C24 . . 120.6(2) ?
C27 C26 C25 . . 120.9(2) ?
C27 C26 H26A . . 119.6 ?
C25 C26 H26A . . 119.6 ?
C28 C27 C26 . . 120.0(2) ?
C28 C27 H27A . . 120.0 ?
C26 C27 H27A . . 120.0 ?
C29 C28 C27 . . 119.6(2) ?
C29 C28 H28A . . 120.2 ?
C27 C28 H28A . . 120.2 ?
C28 C29 C30 . . 119.9(2) ?
C28 C29 H29A . . 120.0 ?
C30 C29 H29A . . 120.0 ?
C25 C30 C29 . . 121.1(2) ?
C25 C30 H30A . . 119.4 ?
C29 C30 H30A . . 119.4 ?
N5 C31 C32 . . 130.01(18) ?
N5 C31 C36 . . 109.11(17) ?
C32 C31 C36 . . 120.88(19) ?
C33 C32 C31 . . 117.4(2) ?
C33 C32 H32A . . 121.3 ?
C31 C32 H32A . . 121.3 ?
C32 C33 C34 . . 121.2(2) ?
C32 C33 H33A . . 119.4 ?
C34 C33 H33A . . 119.4 ?
C35 C34 C33 . . 122.1(2) ?
C35 C34 H34A . . 119.0 ?
C33 C34 H34A . . 119.0 ?
C34 C35 C36 . . 116.2(2) ?
C34 C35 H35A . . 121.9 ?
C36 C35 H35A . . 121.9 ?
C35 C36 N6 . . 131.91(19) ?
C35 C36 C31 . . 122.2(2) ?
N6 C36 C31 . . 105.83(17) ?
N5 C37 N6 . . 113.21(17) ?
N5 C37 C38 . . 122.02(17) ?
N6 C37 C38 . . 124.75(17) ?
O2 C38 C37 . . 103.06(15) ?
O2 C38 H38A . . 111.2 ?
C37 C38 H38A . . 111.2 ?
O2 C38 H38B . . 111.2 ?
C37 C38 H38B . . 111.2 ?
H38A C38 H38B . . 109.1 ?
O2 C39 C40 . . 103.83(15) ?
O2 C39 H39A . . 111.0 ?
C40 C39 H39A . . 111.0 ?
O2 C39 H39B . . 111.0 ?
C40 C39 H39B . . 111.0 ?
H39A C39 H39B . . 109.0 ?
N7 C40 N8 . . 113.58(17) ?
N7 C40 C39 . . 124.14(17) ?
N8 C40 C39 . . 122.28(17) ?
C42 C41 N8 . . 131.64(19) ?
C42 C41 C46 . . 122.83(19) ?
N8 C41 C46 . . 105.53(17) ?
C43 C42 C41 . . 116.5(2) ?
C43 C42 H42A . . 121.8 ?
C41 C42 H42A . . 121.8 ?
C42 C43 C44 . . 121.2(2) ?
C42 C43 H43A . . 119.4 ?
C44 C43 H43A . . 119.4 ?
C45 C44 C43 . . 122.1(2) ?
C45 C44 H44A . . 118.9 ?
C43 C44 H44A . . 118.9 ?
C46 C45 C44 . . 116.97(19) ?
C46 C45 H45A . . 121.5 ?
C44 C45 H45A . . 121.5 ?
C45 C46 C41 . . 120.34(19) ?
C45 C46 N7 . . 130.63(18) ?
C41 C46 N7 . . 109.03(17) ?
N6 C47 C48 . . 112.66(18) ?
N6 C47 H47A . . 109.1 ?
C48 C47 H47A . . 109.1 ?
N6 C47 H47B . . 109.1 ?
C48 C47 H47B . . 109.1 ?
H47A C47 H47B . . 107.8 ?
C49 C48 C53 . . 118.5(2) ?
C49 C48 C47 . . 121.6(2) ?
C53 C48 C47 . . 119.9(2) ?
C48 C49 C50 . . 120.6(2) ?
C48 C49 H49A . . 119.7 ?
C50 C49 H49A . . 119.7 ?
C51 C50 C49 . . 120.6(3) ?
C51 C50 H50A . . 119.7 ?
C49 C50 H50A . . 119.7 ?
C50 C51 C52 . . 119.4(3) ?
C50 C51 H51A . . 120.3 ?
C52 C51 H51A . . 120.3 ?
C51 C52 C53 . . 120.5(3) ?
C51 C52 H52A . . 119.8 ?
C53 C52 H52A . . 119.8 ?
C48 C53 C52 . . 120.4(3) ?
C48 C53 H53A . . 119.8 ?
C52 C53 H53A . . 119.8 ?
N8 C54 C55 . . 112.29(17) ?
N8 C54 H54A . . 109.1 ?
C55 C54 H54A . . 109.1 ?
N8 C54 H54B . . 109.1 ?
C55 C54 H54B . . 109.1 ?
H54A C54 H54B . . 107.9 ?
C56 C55 C60 . . 119.3(2) ?
C56 C55 C54 . . 120.2(2) ?
C60 C55 C54 . . 120.5(2) ?
C57 C56 C55 . . 120.4(2) ?
C57 C56 H56A . . 119.8 ?
C55 C56 H56A . . 119.8 ?
C56 C57 C58 . . 120.0(3) ?
C56 C57 H57A . . 120.0 ?
C58 C57 H57A . . 120.0 ?
C59 C58 C57 . . 120.2(3) ?
C59 C58 H58A . . 119.9 ?
C57 C58 H58A . . 119.9 ?
C58 C59 C60 . . 120.0(2) ?
C58 C59 H59A . . 120.0 ?
C60 C59 H59A . . 120.0 ?
C59 C60 C55 . . 120.1(2) ?
C59 C60 H60A . . 120.0 ?
C55 C60 H60A . . 120.0 ?
O3 C61 C66 . . 125.1(2) ?
O3 C61 C62 . . 123.9(2) ?
C66 C61 C62 . . 110.90(18) ?
C63 C62 C61 . . 125.0(2) ?
C63 C62 N9 . . 116.7(2) ?
C61 C62 N9 . . 118.23(19) ?
C62 C63 C64 . . 119.0(2) ?
C62 C63 H63A . . 120.5 ?
C64 C63 H63A . . 120.5 ?
C63 C64 C65 . . 121.30(19) ?
C63 C64 N10 . . 119.04(19) ?
C65 C64 N10 . . 119.6(2) ?
C66 C65 C64 . . 118.4(2) ?
C66 C65 H65A . . 120.8 ?
C64 C65 H65A . . 120.8 ?
C65 C66 C61 . . 125.4(2) ?
C65 C66 N11 . . 116.5(2) ?
C61 C66 N11 . . 117.96(18) ?
O10 C67 C72 . . 125.2(2) ?
O10 C67 C68 . . 123.3(2) ?
C72 C67 C68 . . 111.43(18) ?
C69 C68 N12 . . 117.3(2) ?
C69 C68 C67 . . 124.5(2) ?
N12 C68 C67 . . 118.18(19) ?
C68 C69 C70 . . 119.2(2) ?
C68 C69 H69A . . 120.4 ?
C70 C69 H69A . . 120.4 ?
C71 C70 C69 . . 121.07(19) ?
C71 C70 N13 . . 118.8(2) ?
C69 C70 N13 . . 120.0(2) ?
C72 C71 C70 . . 119.8(2) ?
C72 C71 H71A . . 120.1 ?
C70 C71 H71A . . 120.1 ?
C71 C72 N14 . . 116.2(2) ?
C71 C72 C67 . . 123.8(2) ?
N14 C72 C67 . . 119.92(18) ?
O17 C73 N15 . . 126.3(2) ?
O17 C73 H73A . . 116.8 ?
N15 C73 H73A . . 116.8 ?
N15 C74 H74A . . 109.5 ?
N15 C74 H74B . . 109.5 ?
H74A C74 H74B . . 109.5 ?
N15 C74 H74C . . 109.5 ?
H74A C74 H74C . . 109.5 ?
H74B C74 H74C . . 109.5 ?
N15 C75 H75A . . 109.5 ?
N15 C75 H75B . . 109.5 ?
H75A C75 H75B . . 109.5 ?
N15 C75 H75C . . 109.5 ?
H75A C75 H75C . . 109.5 ?
H75B C75 H75C . . 109.5 ?
O18 C76 N16 . . 126.2(3) ?
O18 C76 H76A . . 116.9 ?
N16 C76 H76A . . 116.9 ?
N16 C77 H77A . . 109.5 ?
N16 C77 H77B . . 109.5 ?
H77A C77 H77B . . 109.5 ?
N16 C77 H77C . . 109.5 ?
H77A C77 H77C . . 109.5 ?
H77B C77 H77C . . 109.5 ?
N16 C78 H78A . . 109.5 ?
N16 C78 H78B . . 109.5 ?
H78A C78 H78B . . 109.5 ?
N16 C78 H78C . . 109.5 ?
H78A C78 H78C . . 109.5 ?
H78B C78 H78C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn N1 . 2.0974(18) ?
Zn N3 . 2.0988(17) ?
Zn N7 . 2.1106(16) ?
Zn N5 . 2.1164(16) ?
Zn O2 . 2.3533(14) ?
Zn O1 . 2.3567(14) ?
O1 C9 . 1.420(2) ?
O1 C8 . 1.417(3) ?
O2 C39 . 1.409(2) ?
O2 C38 . 1.412(2) ?
O3 C61 . 1.244(3) ?
O4 N9 . 1.215(3) ?
O5 N9 . 1.222(3) ?
O6 N10 . 1.233(2) ?
O7 N10 . 1.226(3) ?
O8 N11 . 1.227(3) ?
O9 N11 . 1.233(2) ?
O10 C67 . 1.234(2) ?
O11 N12 . 1.220(3) ?
O12 N12 . 1.217(3) ?
O13 N13 . 1.239(3) ?
O14 N13 . 1.234(3) ?
O15 N14 . 1.232(3) ?
O16 N14 . 1.226(3) ?
O17 C73 . 1.227(3) ?
O18 C76 . 1.211(3) ?
N1 C7 . 1.324(2) ?
N1 C1 . 1.396(3) ?
N2 C7 . 1.347(3) ?
N2 C6 . 1.396(3) ?
N2 C17 . 1.474(2) ?
N3 C10 . 1.322(2) ?
N3 C16 . 1.394(3) ?
N4 C10 . 1.358(3) ?
N4 C11 . 1.391(3) ?
N4 C24 . 1.472(3) ?
N5 C37 . 1.322(2) ?
N5 C31 . 1.390(2) ?
N6 C37 . 1.350(2) ?
N6 C36 . 1.390(3) ?
N6 C47 . 1.465(2) ?
N7 C40 . 1.321(2) ?
N7 C46 . 1.407(3) ?
N8 C40 . 1.347(2) ?
N8 C41 . 1.392(3) ?
N8 C54 . 1.470(2) ?
N9 C62 . 1.456(3) ?
N10 C64 . 1.443(3) ?
N11 C66 . 1.457(3) ?
N12 C68 . 1.454(3) ?
N13 C70 . 1.441(3) ?
N14 C72 . 1.456(3) ?
N15 C73 . 1.322(3) ?
N15 C75 . 1.450(3) ?
N15 C74 . 1.449(3) ?
N16 C76 . 1.326(3) ?
N16 C77 . 1.423(4) ?
N16 C78 . 1.453(3) ?
C1 C2 . 1.400(3) ?
C1 C6 . 1.405(3) ?
C2 C3 . 1.372(3) ?
C2 H2A . 0.9500 ?
C3 C4 . 1.403(3) ?
C3 H3A . 0.9500 ?
C4 C5 . 1.384(3) ?
C4 H4A . 0.9500 ?
C5 C6 . 1.388(3) ?
C5 H5A . 0.9500 ?
C7 C8 . 1.492(3) ?
C8 H8A . 0.9900 ?
C8 H8B . 0.9900 ?
C9 C10 . 1.488(3) ?
C9 H9A . 0.9900 ?
C9 H9B . 0.9900 ?
C11 C12 . 1.382(3) ?
C11 C16 . 1.402(3) ?
C12 C13 . 1.388(3) ?
C12 H12A . 0.9500 ?
C13 C14 . 1.398(4) ?
C13 H13A . 0.9500 ?
C14 C15 . 1.381(3) ?
C14 H14A . 0.9500 ?
C15 C16 . 1.387(3) ?
C15 H15A . 0.9500 ?
C17 C18 . 1.504(3) ?
C17 H17A . 0.9900 ?
C17 H17B . 0.9900 ?
C18 C19 . 1.381(3) ?
C18 C23 . 1.380(3) ?
C19 C20 . 1.380(3) ?
C19 H19A . 0.9500 ?
C20 C21 . 1.373(4) ?
C20 H20A . 0.9500 ?
C21 C22 . 1.381(4) ?
C21 H21A . 0.9500 ?
C22 C23 . 1.394(4) ?
C22 H22A . 0.9500 ?
C23 H23A . 0.9500 ?
C24 C25 . 1.511(3) ?
C24 H24A . 0.9900 ?
C24 H24B . 0.9900 ?
C25 C30 . 1.387(3) ?
C25 C26 . 1.389(3) ?
C26 C27 . 1.384(3) ?
C26 H26A . 0.9500 ?
C27 C28 . 1.387(3) ?
C27 H27A . 0.9500 ?
C28 C29 . 1.382(4) ?
C28 H28A . 0.9500 ?
C29 C30 . 1.384(3) ?
C29 H29A . 0.9500 ?
C30 H30A . 0.9500 ?
C31 C32 . 1.391(3) ?
C31 C36 . 1.396(3) ?
C32 C33 . 1.378(3) ?
C32 H32A . 0.9500 ?
C33 C34 . 1.400(3) ?
C33 H33A . 0.9500 ?
C34 C35 . 1.386(3) ?
C34 H34A . 0.9500 ?
C35 C36 . 1.386(3) ?
C35 H35A . 0.9500 ?
C37 C38 . 1.485(3) ?
C38 H38A . 0.9900 ?
C38 H38B . 0.9900 ?
C39 C40 . 1.486(3) ?
C39 H39A . 0.9900 ?
C39 H39B . 0.9900 ?
C41 C42 . 1.385(3) ?
C41 C46 . 1.400(3) ?
C42 C43 . 1.380(3) ?
C42 H42A . 0.9500 ?
C43 C44 . 1.397(3) ?
C43 H43A . 0.9500 ?
C44 C45 . 1.389(3) ?
C44 H44A . 0.9500 ?
C45 C46 . 1.385(3) ?
C45 H45A . 0.9500 ?
C47 C48 . 1.507(3) ?
C47 H47A . 0.9900 ?
C47 H47B . 0.9900 ?
C48 C49 . 1.378(3) ?
C48 C53 . 1.381(3) ?
C49 C50 . 1.382(4) ?
C49 H49A . 0.9500 ?
C50 C51 . 1.364(4) ?
C50 H50A . 0.9500 ?
C51 C52 . 1.369(4) ?
C51 H51A . 0.9500 ?
C52 C53 . 1.386(4) ?
C52 H52A . 0.9500 ?
C53 H53A . 0.9500 ?
C54 C55 . 1.507(3) ?
C54 H54A . 0.9900 ?
C54 H54B . 0.9900 ?
C55 C56 . 1.389(3) ?
C55 C60 . 1.389(3) ?
C56 C57 . 1.379(4) ?
C56 H56A . 0.9500 ?
C57 C58 . 1.384(4) ?
C57 H57A . 0.9500 ?
C58 C59 . 1.373(4) ?
C58 H58A . 0.9500 ?
C59 C60 . 1.389(4) ?
C59 H59A . 0.9500 ?
C60 H60A . 0.9500 ?
C61 C66 . 1.449(3) ?
C61 C62 . 1.450(3) ?
C62 C63 . 1.370(3) ?
C63 C64 . 1.384(3) ?
C63 H63A . 0.9500 ?
C64 C65 . 1.390(3) ?
C65 C66 . 1.373(3) ?
C65 H65A . 0.9500 ?
C67 C72 . 1.455(3) ?
C67 C68 . 1.465(3) ?
C68 C69 . 1.362(3) ?
C69 C70 . 1.384(3) ?
C69 H69A . 0.9500 ?
C70 C71 . 1.382(3) ?
C71 C72 . 1.371(3) ?
C71 H71A . 0.9500 ?
C73 H73A . 0.9500 ?
C74 H74A . 0.9800 ?
C74 H74B . 0.9800 ?
C74 H74C . 0.9800 ?
C75 H75A . 0.9800 ?
C75 H75B . 0.9800 ?
C75 H75C . 0.9800 ?
C76 H76A . 0.9500 ?
C77 H77A . 0.9800 ?
C77 H77B . 0.9800 ?
C77 H77C . 0.9800 ?
C78 H78A . 0.9800 ?
C78 H78B . 0.9800 ?
C78 H78C . 0.9800 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 Zn O1 C9 . . . . 156.43(16) ?
N3 Zn O1 C9 . . . . -6.37(15) ?
N7 Zn O1 C9 . . . . -107.57(15) ?
N5 Zn O1 C9 . . . . 72.79(16) ?
N1 Zn O1 C8 . . . . -3.60(14) ?
N3 Zn O1 C8 . . . . -166.40(16) ?
N7 Zn O1 C8 . . . . 92.41(15) ?
N5 Zn O1 C8 . . . . -87.24(15) ?
N1 Zn O2 C39 . . . . 100.04(16) ?
N3 Zn O2 C39 . . . . -93.16(16) ?
N7 Zn O2 C39 . . . . 3.61(15) ?
N5 Zn O2 C39 . . . . -170.90(17) ?
N1 Zn O2 C38 . . . . -96.86(16) ?
N3 Zn O2 C38 . . . . 69.94(17) ?
N7 Zn O2 C38 . . . . 166.71(18) ?
N5 Zn O2 C38 . . . . -7.80(16) ?
N3 Zn N1 C7 . . . . 26.50(19) ?
N7 Zn N1 C7 . . . . -98.16(15) ?
N5 Zn N1 C7 . . . . 120.85(15) ?
O2 Zn N1 C7 . . . . -170.28(14) ?
O1 Zn N1 C7 . . . . 2.86(14) ?
N3 Zn N1 C1 . . . . -155.33(15) ?
N7 Zn N1 C1 . . . . 80.02(17) ?
N5 Zn N1 C1 . . . . -60.98(17) ?
O2 Zn N1 C1 . . . . 7.89(17) ?
O1 Zn N1 C1 . . . . -178.97(18) ?
N1 Zn N3 C10 . . . . -14.3(2) ?
N7 Zn N3 C10 . . . . 108.75(16) ?
N5 Zn N3 C10 . . . . -110.03(16) ?
O2 Zn N3 C10 . . . . -175.49(14) ?
O1 Zn N3 C10 . . . . 9.42(15) ?
N1 Zn N3 C16 . . . . 150.02(16) ?
N7 Zn N3 C16 . . . . -86.95(18) ?
N5 Zn N3 C16 . . . . 54.28(18) ?
O2 Zn N3 C16 . . . . -11.2(2) ?
O1 Zn N3 C16 . . . . 173.72(19) ?
N1 Zn N5 C37 . . . . 104.08(17) ?
N3 Zn N5 C37 . . . . -119.49(17) ?
N7 Zn N5 C37 . . . . -6.0(2) ?
O2 Zn N5 C37 . . . . 1.86(16) ?
O1 Zn N5 C37 . . . . 173.48(15) ?
N1 Zn N5 C31 . . . . -73.21(18) ?
N3 Zn N5 C31 . . . . 63.22(18) ?
N7 Zn N5 C31 . . . . 176.72(16) ?
O2 Zn N5 C31 . . . . -175.4(2) ?
O1 Zn N5 C31 . . . . -3.8(2) ?
N1 Zn N7 C40 . . . . -98.91(16) ?
N3 Zn N7 C40 . . . . 117.15(16) ?
N5 Zn N7 C40 . . . . 8.9(2) ?
O2 Zn N7 C40 . . . . 1.12(15) ?
O1 Zn N7 C40 . . . . -170.64(15) ?
N1 Zn N7 C46 . . . . 73.14(19) ?
N3 Zn N7 C46 . . . . -70.8(2) ?
N5 Zn N7 C46 . . . . -179.06(17) ?
O2 Zn N7 C46 . . . . 173.2(2) ?
O1 Zn N7 C46 . . . . 1.4(2) ?
C7 N1 C1 C2 . . . . 179.1(2) ?
Zn N1 C1 C2 . . . . 0.7(3) ?
C7 N1 C1 C6 . . . . 0.9(2) ?
Zn N1 C1 C6 . . . . -177.48(13) ?
N1 C1 C2 C3 . . . . -176.82(19) ?
C6 C1 C2 C3 . . . . 1.2(3) ?
C1 C2 C3 C4 . . . . 0.1(3) ?
C2 C3 C4 C5 . . . . -1.1(3) ?
C3 C4 C5 C6 . . . . 0.7(3) ?
C4 C5 C6 N2 . . . . 178.4(2) ?
C4 C5 C6 C1 . . . . 0.7(3) ?
C7 N2 C6 C5 . . . . -176.6(2) ?
C17 N2 C6 C5 . . . . 5.1(3) ?
C7 N2 C6 C1 . . . . 1.3(2) ?
C17 N2 C6 C1 . . . . -176.92(17) ?
N1 C1 C6 C5 . . . . 176.77(18) ?
C2 C1 C6 C5 . . . . -1.7(3) ?
N1 C1 C6 N2 . . . . -1.4(2) ?
C2 C1 C6 N2 . . . . -179.86(17) ?
C1 N1 C7 N2 . . . . -0.1(2) ?
Zn N1 C7 N2 . . . . 178.52(12) ?
C1 N1 C7 C8 . . . . 179.30(18) ?
Zn N1 C7 C8 . . . . -2.1(3) ?
C6 N2 C7 N1 . . . . -0.8(2) ?
C17 N2 C7 N1 . . . . 177.36(18) ?
C6 N2 C7 C8 . . . . 179.82(18) ?
C17 N2 C7 C8 . . . . -2.0(3) ?
C9 O1 C8 C7 . . . . -157.35(17) ?
Zn O1 C8 C7 . . . . 3.4(2) ?
N1 C7 C8 O1 . . . . -1.1(3) ?
N2 C7 C8 O1 . . . . 178.20(18) ?
C8 O1 C9 C10 . . . . 163.49(17) ?
Zn O1 C9 C10 . . . . 2.7(2) ?
C16 N3 C10 N4 . . . . 0.4(2) ?
Zn N3 C10 N4 . . . . 168.07(13) ?
C16 N3 C10 C9 . . . . -179.99(19) ?
Zn N3 C10 C9 . . . . -12.4(3) ?
C11 N4 C10 N3 . . . . 0.2(2) ?
C24 N4 C10 N3 . . . . -174.32(18) ?
C11 N4 C10 C9 . . . . -179.35(19) ?
C24 N4 C10 C9 . . . . 6.1(3) ?
O1 C9 C10 N3 . . . . 5.4(3) ?
O1 C9 C10 N4 . . . . -175.12(19) ?
C10 N4 C11 C12 . . . . 177.9(2) ?
C24 N4 C11 C12 . . . . -7.4(4) ?
C10 N4 C11 C16 . . . . -0.8(2) ?
C24 N4 C11 C16 . . . . 173.88(19) ?
N4 C11 C12 C13 . . . . -179.2(2) ?
C16 C11 C12 C13 . . . . -0.7(4) ?
C11 C12 C13 C14 . . . . -0.7(4) ?
C12 C13 C14 C15 . . . . 1.3(4) ?
C13 C14 C15 C16 . . . . -0.5(4) ?
C14 C15 C16 N3 . . . . 178.3(2) ?
C14 C15 C16 C11 . . . . -0.9(3) ?
C10 N3 C16 C15 . . . . 179.8(2) ?
Zn N3 C16 C15 . . . . 13.5(3) ?
C10 N3 C16 C11 . . . . -0.9(2) ?
Zn N3 C16 C11 . . . . -167.23(14) ?
C12 C11 C16 C15 . . . . 1.5(3) ?
N4 C11 C16 C15 . . . . -179.6(2) ?
C12 C11 C16 N3 . . . . -177.8(2) ?
N4 C11 C16 N3 . . . . 1.1(2) ?
C7 N2 C17 C18 . . . . 107.5(2) ?
C6 N2 C17 C18 . . . . -74.6(3) ?
N2 C17 C18 C19 . . . . -49.2(3) ?
N2 C17 C18 C23 . . . . 134.1(2) ?
C23 C18 C19 C20 . . . . 0.0(3) ?
C17 C18 C19 C20 . . . . -176.7(2) ?
C18 C19 C20 C21 . . . . -1.4(4) ?
C19 C20 C21 C22 . . . . 1.5(4) ?
C20 C21 C22 C23 . . . . -0.3(4) ?
C19 C18 C23 C22 . . . . 1.2(3) ?
C17 C18 C23 C22 . . . . 178.0(2) ?
C21 C22 C23 C18 . . . . -1.1(4) ?
C10 N4 C24 C25 . . . . 103.3(2) ?
C11 N4 C24 C25 . . . . -70.3(3) ?
N4 C24 C25 C30 . . . . 115.6(2) ?
N4 C24 C25 C26 . . . . -66.7(3) ?
C30 C25 C26 C27 . . . . 0.6(3) ?
C24 C25 C26 C27 . . . . -177.2(2) ?
C25 C26 C27 C28 . . . . 0.3(3) ?
C26 C27 C28 C29 . . . . -0.6(4) ?
C27 C28 C29 C30 . . . . 0.0(4) ?
C26 C25 C30 C29 . . . . -1.2(3) ?
C24 C25 C30 C29 . . . . 176.5(2) ?
C28 C29 C30 C25 . . . . 0.9(4) ?
C37 N5 C31 C32 . . . . 179.4(2) ?
Zn N5 C31 C32 . . . . -3.0(3) ?
C37 N5 C31 C36 . . . . -0.1(2) ?
Zn N5 C31 C36 . . . . 177.52(15) ?
N5 C31 C32 C33 . . . . -179.9(2) ?
C36 C31 C32 C33 . . . . -0.5(3) ?
C31 C32 C33 C34 . . . . -0.3(3) ?
C32 C33 C34 C35 . . . . 0.4(4) ?
C33 C34 C35 C36 . . . . 0.3(4) ?
C34 C35 C36 N6 . . . . -179.6(2) ?
C34 C35 C36 C31 . . . . -1.1(3) ?
C37 N6 C36 C35 . . . . 179.4(2) ?
C47 N6 C36 C35 . . . . -2.7(4) ?
C37 N6 C36 C31 . . . . 0.8(2) ?
C47 N6 C36 C31 . . . . 178.6(2) ?
N5 C31 C36 C35 . . . . -179.2(2) ?
C32 C31 C36 C35 . . . . 1.2(3) ?
N5 C31 C36 N6 . . . . -0.4(2) ?
C32 C31 C36 N6 . . . . -179.94(19) ?
C31 N5 C37 N6 . . . . 0.7(2) ?
Zn N5 C37 N6 . . . . -177.22(14) ?
C31 N5 C37 C38 . . . . -178.33(19) ?
Zn N5 C37 C38 . . . . 3.8(3) ?
C36 N6 C37 N5 . . . . -0.9(2) ?
C47 N6 C37 N5 . . . . -178.84(19) ?
C36 N6 C37 C38 . . . . 178.0(2) ?
C47 N6 C37 C38 . . . . 0.1(3) ?
C39 O2 C38 C37 . . . . 174.49(18) ?
Zn O2 C38 C37 . . . . 10.8(2) ?
N5 C37 C38 O2 . . . . -9.2(3) ?
N6 C37 C38 O2 . . . . 171.9(2) ?
C38 O2 C39 C40 . . . . -170.54(18) ?
Zn O2 C39 C40 . . . . -6.5(2) ?
C46 N7 C40 N8 . . . . 0.0(2) ?
Zn N7 C40 N8 . . . . 174.07(13) ?
C46 N7 C40 C39 . . . . -179.9(2) ?
Zn N7 C40 C39 . . . . -5.8(3) ?
C41 N8 C40 N7 . . . . 0.0(2) ?
C54 N8 C40 N7 . . . . 179.88(19) ?
C41 N8 C40 C39 . . . . 179.96(19) ?
C54 N8 C40 C39 . . . . -0.2(3) ?
O2 C39 C40 N7 . . . . 7.9(3) ?
O2 C39 C40 N8 . . . . -171.98(19) ?
C40 N8 C41 C42 . . . . 180.0(2) ?
C54 N8 C41 C42 . . . . 0.1(4) ?
C40 N8 C41 C46 . . . . 0.0(2) ?
C54 N8 C41 C46 . . . . -179.88(19) ?
N8 C41 C42 C43 . . . . 179.1(2) ?
C46 C41 C42 C43 . . . . -0.9(3) ?
C41 C42 C43 C44 . . . . 0.8(3) ?
C42 C43 C44 C45 . . . . -0.3(4) ?
C43 C44 C45 C46 . . . . -0.1(3) ?
C44 C45 C46 C41 . . . . 0.0(3) ?
C44 C45 C46 N7 . . . . -179.4(2) ?
C42 C41 C46 C45 . . . . 0.5(3) ?
N8 C41 C46 C45 . . . . -179.47(19) ?
C42 C41 C46 N7 . . . . -180.0(2) ?
N8 C41 C46 N7 . . . . 0.0(2) ?
C40 N7 C46 C45 . . . . 179.4(2) ?
Zn N7 C46 C45 . . . . 6.5(4) ?
C40 N7 C46 C41 . . . . 0.0(2) ?
Zn N7 C46 C41 . . . . -172.97(15) ?
C37 N6 C47 C48 . . . . 65.2(3) ?
C36 N6 C47 C48 . . . . -112.3(2) ?
N6 C47 C48 C49 . . . . 41.1(3) ?
N6 C47 C48 C53 . . . . -140.4(2) ?
C53 C48 C49 C50 . . . . 0.3(4) ?
C47 C48 C49 C50 . . . . 178.8(2) ?
C48 C49 C50 C51 . . . . -0.3(5) ?
C49 C50 C51 C52 . . . . -0.1(5) ?
C50 C51 C52 C53 . . . . 0.5(5) ?
C49 C48 C53 C52 . . . . 0.0(4) ?
C47 C48 C53 C52 . . . . -178.5(2) ?
C51 C52 C53 C48 . . . . -0.4(4) ?
C40 N8 C54 C55 . . . . -75.7(3) ?
C41 N8 C54 C55 . . . . 104.1(2) ?
N8 C54 C55 C56 . . . . -65.1(2) ?
N8 C54 C55 C60 . . . . 115.2(2) ?
C60 C55 C56 C57 . . . . 1.2(3) ?
C54 C55 C56 C57 . . . . -178.4(2) ?
C55 C56 C57 C58 . . . . -1.0(4) ?
C56 C57 C58 C59 . . . . 0.3(4) ?
C57 C58 C59 C60 . . . . 0.2(4) ?
C58 C59 C60 C55 . . . . 0.0(3) ?
C56 C55 C60 C59 . . . . -0.8(3) ?
C54 C55 C60 C59 . . . . 178.93(19) ?
O3 C61 C62 C63 . . . . 175.5(2) ?
C66 C61 C62 C63 . . . . -0.4(3) ?
O3 C61 C62 N9 . . . . -2.2(3) ?
C66 C61 C62 N9 . . . . -178.1(2) ?
O4 N9 C62 C63 . . . . 142.8(3) ?
O5 N9 C62 C63 . . . . -37.7(3) ?
O4 N9 C62 C61 . . . . -39.2(3) ?
O5 N9 C62 C61 . . . . 140.2(2) ?
C61 C62 C63 C64 . . . . 2.6(4) ?
N9 C62 C63 C64 . . . . -179.6(2) ?
C62 C63 C64 C65 . . . . -4.3(3) ?
C62 C63 C64 N10 . . . . 173.9(2) ?
O7 N10 C64 C63 . . . . -156.3(2) ?
O6 N10 C64 C63 . . . . 22.0(3) ?
O7 N10 C64 C65 . . . . 21.9(3) ?
O6 N10 C64 C65 . . . . -159.8(2) ?
C63 C64 C65 C66 . . . . 3.8(3) ?
N10 C64 C65 C66 . . . . -174.4(2) ?
C64 C65 C66 C61 . . . . -1.5(3) ?
C64 C65 C66 N11 . . . . -176.59(19) ?
O3 C61 C66 C65 . . . . -176.0(2) ?
C62 C61 C66 C65 . . . . -0.2(3) ?
O3 C61 C66 N11 . . . . -1.0(3) ?
C62 C61 C66 N11 . . . . 174.88(19) ?
O8 N11 C66 C65 . . . . 35.6(3) ?
O9 N11 C66 C65 . . . . -144.5(2) ?
O8 N11 C66 C61 . . . . -139.9(2) ?
O9 N11 C66 C61 . . . . 40.0(3) ?
O12 N12 C68 C69 . . . . 35.4(3) ?
O11 N12 C68 C69 . . . . -144.6(2) ?
O12 N12 C68 C67 . . . . -143.5(2) ?
O11 N12 C68 C67 . . . . 36.5(3) ?
O10 C67 C68 C69 . . . . -177.1(2) ?
C72 C67 C68 C69 . . . . 2.3(3) ?
O10 C67 C68 N12 . . . . 1.7(4) ?
C72 C67 C68 N12 . . . . -178.9(2) ?
N12 C68 C69 C70 . . . . 177.2(2) ?
C67 C68 C69 C70 . . . . -4.0(4) ?
C68 C69 C70 C71 . . . . 2.4(3) ?
C68 C69 C70 N13 . . . . -174.4(2) ?
O14 N13 C70 C71 . . . . -3.1(3) ?
O13 N13 C70 C71 . . . . 177.6(2) ?
O14 N13 C70 C69 . . . . 173.8(2) ?
O13 N13 C70 C69 . . . . -5.6(3) ?
C69 C70 C71 C72 . . . . 0.7(3) ?
N13 C70 C71 C72 . . . . 177.5(2) ?
C70 C71 C72 N14 . . . . 179.3(2) ?
C70 C71 C72 C67 . . . . -2.4(3) ?
O16 N14 C72 C71 . . . . -164.2(2) ?
O15 N14 C72 C71 . . . . 15.7(3) ?
O16 N14 C72 C67 . . . . 17.4(3) ?
O15 N14 C72 C67 . . . . -162.6(2) ?
O10 C67 C72 C71 . . . . -179.6(2) ?
C68 C67 C72 C71 . . . . 1.0(3) ?
O10 C67 C72 N14 . . . . -1.4(4) ?
C68 C67 C72 N14 . . . . 179.22(19) ?
C75 N15 C73 O17 . . . . -178.0(2) ?
C74 N15 C73 O17 . . . . 1.1(4) ?
C77 N16 C76 O18 . . . . -1.7(5) ?
C78 N16 C76 O18 . . . . -178.5(3) ?
