#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:35:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180146 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/43/7104341.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_7104341
loop_
_publ_author_name
'Li, Gao'
'Zhu, Chengfeng'
'Xi, Xiaobing'
'Cui, Yong'
_publ_section_title
;
 Selective binding and removal of organic molecules in a flexible
 polymeric material with stretchable metallosalen chains.
;
_journal_issue                   16
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2118
_journal_page_last               2120
_journal_paper_doi               10.1039/b901574d
_journal_volume                  34
_journal_year                    2009
_chemical_formula_sum            'C91 H92 N8 O4 Zn2'
_chemical_formula_weight         1492.47
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 103.236(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.5160(14)
_cell_length_b                   28.981(3)
_cell_length_c                   19.4548(18)
_cell_measurement_reflns_used    22174
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.03
_cell_volume                     8515.9(13)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0499
_diffrn_reflns_av_sigmaI/netI    0.1107
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22174
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.616
_exptl_absorpt_correction_T_max  0.561
_exptl_absorpt_correction_T_min  0.420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3144
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         13580
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1386
_refine_ls_R_factor_gt           0.0719
_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)+(0.0795P)²+0.3177P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1587
_refine_ls_wR_factor_ref         0.1951
_reflns_number_gt                7563
_reflns_number_total             13580
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b901574d.txt
_cod_data_source_block           1a.Toluene
_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      C2
_cod_database_code               7104341
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.85334(6) 0.33464(3) 0.19103(6) 0.0475(3) Uani 1 1 d . . .
Zn2 Zn 0.84440(6) -0.03779(3) 0.69008(5) 0.0455(3) Uani 1 1 d . . .
N3 N 0.7480(4) 0.3126(2) 0.2341(4) 0.0441(19) Uani 1 1 d D . .
N4 N 0.7479(5) 0.3739(3) 0.1333(4) 0.0455(19) Uani 1 1 d . . .
N6 N 0.7361(5) -0.0068(2) 0.7191(4) 0.050(2) Uani 1 1 d D . .
N7 N 0.7442(5) -0.0840(2) 0.6486(4) 0.052(2) Uani 1 1 d D . .
O1 O 0.9337(4) 0.3822(2) 0.1699(4) 0.0603(19) Uani 1 1 d . . .
O2 O 0.9331(4) 0.3095(2) 0.2789(4) 0.0619(19) Uani 1 1 d . . .
O3 O 0.9197(4) -0.0160(2) 0.7805(4) 0.0576(19) Uani 1 1 d . . .
O4 O 0.9303(4) -0.0805(2) 0.6639(4) 0.061(2) Uani 1 1 d . . .
N1 N 0.8587(4) 0.01263(19) 0.6141(4) 0.063(3) Uani 1 1 d G . .
C1 C 0.8517(6) 0.00216(19) 0.5433(4) 0.115(5) Uani 1 1 d G . .
H1A H 0.8423 -0.0282 0.5277 0.138 Uiso 1 1 calc R . .
C2 C 0.8587(6) 0.0370(3) 0.4958(3) 0.125(6) Uani 1 1 d G . .
H2A H 0.8541 0.0300 0.4484 0.150 Uiso 1 1 calc R . .
C3 C 0.8727(6) 0.0823(2) 0.5191(4) 0.065(3) Uani 1 1 d G . .
C4 C 0.8797(6) 0.09279(17) 0.5899(4) 0.130(6) Uani 1 1 d G . .
H4A H 0.8891 0.1231 0.6054 0.156 Uiso 1 1 calc R . .
C5 C 0.8727(6) 0.0579(2) 0.6374(3) 0.127(6) Uani 1 1 d G . .
H5A H 0.8773 0.0650 0.6847 0.152 Uiso 1 1 calc R . .
C6 C 0.8791(7) 0.1202(4) 0.4701(7) 0.072(4) Uani 1 1 d . . .
C7 C 0.8839(7) 0.1535(5) 0.4357(7) 0.070(3) Uani 1 1 d . . .
C8 C 0.8971(4) 0.19450(18) 0.3938(4) 0.061(3) Uani 1 1 d G . .
C9 C 0.9820(4) 0.2108(2) 0.3963(3) 0.057(3) Uani 1 1 d G . .
H9A H 1.0308 0.1955 0.4233 0.068 Uiso 1 1 calc R . .
C10 C 0.9940(3) 0.2500(2) 0.3584(4) 0.052(3) Uani 1 1 d G . .
C11 C 0.9210(4) 0.27290(18) 0.3180(3) 0.054(3) Uani 1 1 d G . .
C12 C 0.8361(3) 0.2566(2) 0.3155(4) 0.051(3) Uani 1 1 d G . .
C13 C 0.8241(3) 0.2174(2) 0.3534(4) 0.063(3) Uani 1 1 d G . .
H13A H 0.7673 0.2065 0.3518 0.076 Uiso 1 1 calc R . .
C14 C 1.0907(6) 0.2678(4) 0.3644(7) 0.072(3) Uani 1 1 d . . .
C15 C 1.1124(8) 0.2698(5) 0.2928(8) 0.103(4) Uani 1 1 d . . .
H15A H 1.0700 0.2890 0.2620 0.154 Uiso 1 1 calc R . .
H15B H 1.1104 0.2393 0.2734 0.154 Uiso 1 1 calc R . .
H15C H 1.1707 0.2824 0.2974 0.154 Uiso 1 1 calc R . .
C16 C 1.0948(8) 0.3168(4) 0.3976(9) 0.122(6) Uani 1 1 d . . .
H16A H 1.0539 0.3368 0.3668 0.182 Uiso 1 1 calc R . .
H16B H 1.1537 0.3289 0.4039 0.182 Uiso 1 1 calc R . .
H16C H 1.0793 0.3150 0.4425 0.182 Uiso 1 1 calc R . .
C17 C 1.1600(8) 0.2387(4) 0.4176(10) 0.148(7) Uani 1 1 d . . .
H17A H 1.1621 0.2080 0.3994 0.221 Uiso 1 1 calc R . .
H17B H 1.1432 0.2373 0.4621 0.221 Uiso 1 1 calc R . .
H17C H 1.2173 0.2527 0.4240 0.221 Uiso 1 1 calc R . .
C18 C 0.7552(6) 0.2787(3) 0.2778(5) 0.052(3) Uani 1 1 d D . .
H18A H 0.7026 0.2670 0.2860 0.062 Uiso 1 1 calc R . .
C19 C 0.6617(5) 0.3334(3) 0.2036(5) 0.053(2) Uani 1 1 d . . .
H19A H 0.6578 0.3609 0.2320 0.064 Uiso 1 1 calc R . .
C20 C 0.5800(5) 0.3053(3) 0.2041(6) 0.053(2) Uani 1 1 d . . .
H20A H 0.5790 0.2976 0.2524 0.064 Uiso 1 1 calc R . .
H20B H 0.5822 0.2767 0.1787 0.064 Uiso 1 1 calc R . .
C21 C 0.4952(5) 0.3317(4) 0.1699(5) 0.074(3) Uani 1 1 d . . .
H21A H 0.4444 0.3117 0.1674 0.089 Uiso 1 1 calc R . .
H21B H 0.4888 0.3580 0.1990 0.089 Uiso 1 1 calc R . .
C22 C 0.4970(6) 0.3483(4) 0.0955(6) 0.077(3) Uani 1 1 d D . .
H22A H 0.4447 0.3667 0.0768 0.092 Uiso 1 1 calc R . .
H22B H 0.4961 0.3219 0.0647 0.092 Uiso 1 1 calc R . .
C23 C 0.5816(5) 0.3777(3) 0.0967(6) 0.059(3) Uani 1 1 d D . .
H23A H 0.5832 0.3865 0.0489 0.071 Uiso 1 1 calc R . .
H23B H 0.5797 0.4056 0.1238 0.071 Uiso 1 1 calc R . .
C24 C 0.6625(5) 0.3511(3) 0.1287(4) 0.047(2) Uani 1 1 d . . .
H24A H 0.6621 0.3237 0.0991 0.056 Uiso 1 1 calc R . .
C25 C 0.7543(6) 0.4153(3) 0.1108(6) 0.057(3) Uani 1 1 d . . .
H25A H 0.7017 0.4309 0.0925 0.069 Uiso 1 1 calc R . .
C26 C 0.8359(3) 0.43984(19) 0.1114(4) 0.045(3) Uani 1 1 d G . .
C27 C 0.9201(4) 0.42098(16) 0.1331(3) 0.046(2) Uani 1 1 d G . .
C28 C 0.9933(3) 0.4453(2) 0.1228(4) 0.056(3) Uani 1 1 d G . .
C29 C 0.9824(3) 0.4884(2) 0.0908(4) 0.068(3) Uani 1 1 d G . .
H29A H 1.0314 0.5046 0.0839 0.082 Uiso 1 1 calc R . .
C30 C 0.8982(4) 0.50726(17) 0.0690(4) 0.058(3) Uani 1 1 d G . .
C31 C 0.8249(3) 0.4830(2) 0.0794(4) 0.059(3) Uani 1 1 d G . .
H31A H 0.7685 0.4956 0.0648 0.071 Uiso 1 1 calc R . .
C32 C 1.0876(7) 0.4254(4) 0.1438(7) 0.070(3) Uani 1 1 d . . .
C33 C 1.1568(6) 0.4564(5) 0.1242(7) 0.113(5) Uani 1 1 d . . .
H33A H 1.1431 0.4610 0.0740 0.169 Uiso 1 1 calc R . .
H33B H 1.2140 0.4422 0.1388 0.169 Uiso 1 1 calc R . .
H33C H 1.1572 0.4856 0.1475 0.169 Uiso 1 1 calc R . .
C34 C 1.1163(8) 0.4162(5) 0.2227(7) 0.098(4) Uani 1 1 d . . .
H34A H 1.0756 0.3950 0.2364 0.148 Uiso 1 1 calc R . .
H34B H 1.1166 0.4446 0.2481 0.148 Uiso 1 1 calc R . .
H34C H 1.1746 0.4031 0.2336 0.148 Uiso 1 1 calc R . .
C35 C 1.0884(8) 0.3813(5) 0.1019(8) 0.122(6) Uani 1 1 d . . .
H35A H 1.0466 0.3598 0.1133 0.183 Uiso 1 1 calc R . .
H35B H 1.1466 0.3680 0.1137 0.183 Uiso 1 1 calc R . .
H35C H 1.0725 0.3881 0.0524 0.183 Uiso 1 1 calc R . .
C36 C 0.8861(7) 0.5530(4) 0.0359(7) 0.068(3) Uani 1 1 d . . .
C37 C 0.8775(7) 0.5901(4) 0.0094(8) 0.081(4) Uani 1 1 d . . .
C38 C 0.8697(7) 0.6355(3) -0.0200(7) 0.088(4) Uani 1 1 d G . .
C39 C 0.8928(8) 0.6743(4) 0.0223(6) 0.175(8) Uani 1 1 d G . .
H39A H 0.9132 0.6710 0.0709 0.210 Uiso 1 1 calc R . .
C40 C 0.8853(8) 0.7180(3) -0.0080(8) 0.211(11) Uani 1 1 d G . .
H40A H 0.9007 0.7439 0.0203 0.253 Uiso 1 1 calc R . .
N2 N 0.8548(7) 0.7229(3) -0.0805(9) 0.176(8) Uani 1 1 d G . .
C41 C 0.8318(8) 0.6841(5) -0.1228(6) 0.226(12) Uani 1 1 d G . .
H41A H 0.8114 0.6874 -0.1714 0.271 Uiso 1 1 calc R . .
C42 C 0.8392(8) 0.6405(4) -0.0925(6) 0.176(9) Uani 1 1 d G . .
H42A H 0.8238 0.6145 -0.1208 0.211 Uiso 1 1 calc R . .
N5 N 0.8673(4) 0.2825(2) 1.1185(4) 0.054(2) Uani 1 1 d G . .
C43 C 0.8400(5) 0.29012(19) 1.0462(4) 0.093(4) Uani 1 1 d G . .
H43A H 0.8184 0.3189 1.0293 0.112 Uiso 1 1 calc R . .
C44 C 0.8451(6) 0.2547(3) 0.9991(3) 0.114(5) Uani 1 1 d G . .
H44A H 0.8268 0.2598 0.9507 0.137 Uiso 1 1 calc R . .
C45 C 0.8774(5) 0.2117(2) 1.0243(4) 0.066(3) Uani 1 1 d G . .
C46 C 0.9047(6) 0.20413(19) 1.0966(5) 0.125(6) Uani 1 1 d G . .
H46A H 0.9263 0.1754 1.1134 0.150 Uiso 1 1 calc R . .
C47 C 0.8996(5) 0.2395(3) 1.1436(3) 0.110(5) Uani 1 1 d G . .
H47A H 0.9179 0.2345 1.1920 0.132 Uiso 1 1 calc R . .
C48 C 0.8775(7) 0.1737(4) 0.9735(6) 0.063(3) Uani 1 1 d . . .
C49 C 0.8804(7) 0.1413(3) 0.9392(6) 0.064(3) Uani 1 1 d . . .
C50 C 0.8890(4) 0.09881(18) 0.8983(3) 0.057(3) Uani 1 1 d G . .
C51 C 0.9725(4) 0.0801(2) 0.9023(3) 0.061(3) Uani 1 1 d G . .
H51A H 1.0220 0.0936 0.9313 0.073 Uiso 1 1 calc R . .
C52 C 0.9818(3) 0.0411(2) 0.8630(4) 0.053(3) Uani 1 1 d G . .
C53 C 0.9077(4) 0.02093(17) 0.8196(3) 0.050(3) Uani 1 1 d G . .
C54 C 0.8243(3) 0.0397(2) 0.8156(3) 0.050(3) Uani 1 1 d G . .
C55 C 0.8149(3) 0.0786(2) 0.8550(4) 0.060(3) Uani 1 1 d G . .
H55A H 0.7590 0.0911 0.8523 0.072 Uiso 1 1 calc R . .
C56 C 1.0774(6) 0.0224(3) 0.8685(6) 0.059(3) Uani 1 1 d . . .
C57 C 1.0981(7) 0.0228(5) 0.7951(7) 0.088(4) Uani 1 1 d . . .
H57A H 1.1567 0.0111 0.7983 0.133 Uiso 1 1 calc R . .
H57B H 1.0944 0.0539 0.7774 0.133 Uiso 1 1 calc R . .
H57C H 1.0560 0.0038 0.7636 0.133 Uiso 1 1 calc R . .
C58 C 1.1495(7) 0.0511(4) 0.9188(7) 0.087(4) Uani 1 1 d . . .
H58A H 1.1385 0.0509 0.9654 0.130 Uiso 1 1 calc R . .
H58B H 1.1481 0.0823 0.9020 0.130 Uiso 1 1 calc R . .
H58C H 1.2067 0.0379 0.9203 0.130 Uiso 1 1 calc R . .
C59 C 1.0850(7) -0.0275(3) 0.8958(7) 0.083(4) Uani 1 1 d . . .
H59A H 1.0728 -0.0284 0.9420 0.125 Uiso 1 1 calc R . .
H59B H 1.1438 -0.0388 0.8983 0.125 Uiso 1 1 calc R . .
H59C H 1.0431 -0.0466 0.8643 0.125 Uiso 1 1 calc R . .
C60 C 0.7412(6) 0.0233(3) 0.7684(5) 0.055(3) Uani 1 1 d D . .
H60A H 0.6884 0.0358 0.7749 0.067 Uiso 1 1 calc R . .
C61 C 0.6529(5) -0.0198(3) 0.6724(5) 0.045(2) Uani 1 1 d . . .
H61A H 0.6541 -0.0061 0.6265 0.054 Uiso 1 1 calc R . .
C62 C 0.5681(6) -0.0044(4) 0.6878(6) 0.062(3) Uani 1 1 d . . .
H62A H 0.5681 0.0289 0.6919 0.074 Uiso 1 1 calc R . .
H62B H 0.5623 -0.0174 0.7324 0.074 Uiso 1 1 calc R . .
C63 C 0.4919(6) -0.0193(3) 0.6307(6) 0.075(3) Uani 1 1 d . . .
H63A H 0.4947 -0.0035 0.5873 0.090 Uiso 1 1 calc R . .
H63B H 0.4373 -0.0102 0.6432 0.090 Uiso 1 1 calc R . .
C64 C 0.4905(6) -0.0707(4) 0.6183(6) 0.076(3) Uani 1 1 d . . .
H64A H 0.4811 -0.0865 0.6600 0.091 Uiso 1 1 calc R . .
H64B H 0.4415 -0.0783 0.5792 0.091 Uiso 1 1 calc R . .
C65 C 0.5748(6) -0.0875(4) 0.6022(6) 0.064(3) Uani 1 1 d . . .
H65A H 0.5807 -0.0751 0.5572 0.077 Uiso 1 1 calc R . .
H65B H 0.5737 -0.1209 0.5987 0.077 Uiso 1 1 calc R . .
C66 C 0.6549(5) -0.0721(3) 0.6612(4) 0.0430(19) Uani 1 1 d . . .
H66A H 0.6495 -0.0871 0.7052 0.052 Uiso 1 1 calc R . .
C67 C 0.7555(6) -0.1234(3) 0.6212(5) 0.045(2) Uani 1 1 d D . .
H67A H 0.7053 -0.1416 0.6063 0.054 Uiso 1 1 calc R . .
C68 C 0.8380(3) -0.1423(2) 0.6111(4) 0.044(3) Uani 1 1 d G . .
C69 C 0.9201(4) -0.12087(17) 0.6310(3) 0.050(3) Uani 1 1 d G . .
C70 C 0.9954(3) -0.1431(2) 0.6205(4) 0.054(3) Uani 1 1 d GD . .
C71 C 0.9887(3) -0.1867(2) 0.5901(4) 0.061(3) Uani 1 1 d G . .
H71A H 1.0391 -0.2016 0.5830 0.073 Uiso 1 1 calc R . .
C72 C 0.9066(4) -0.20815(17) 0.5702(4) 0.062(3) Uani 1 1 d G . .
C73 C 0.8313(3) -0.1860(2) 0.5807(4) 0.053(3) Uani 1 1 d G . .
H73A H 0.7764 -0.2003 0.5674 0.063 Uiso 1 1 calc R . .
C74 C 1.0883(6) -0.1196(3) 0.6349(6) 0.061(3) Uani 1 1 d D . .
C75 C 1.1190(7) -0.1079(4) 0.7147(6) 0.081(4) Uani 1 1 d D . .
H75A H 1.1255 -0.1359 0.7418 0.121 Uiso 1 1 calc R . .
H75B H 1.0758 -0.0885 0.7285 0.121 Uiso 1 1 calc R . .
H75C H 1.1748 -0.0921 0.7232 0.121 Uiso 1 1 calc R . .
C76 C 1.0819(8) -0.0727(4) 0.5945(7) 0.098(4) Uani 1 1 d D . .
H76A H 1.0637 -0.0782 0.5446 0.147 Uiso 1 1 calc R . .
H76B H 1.1387 -0.0579 0.6050 0.147 Uiso 1 1 calc R . .
H76C H 1.0393 -0.0532 0.6091 0.147 Uiso 1 1 calc R . .
C77 C 1.1601(8) -0.1491(5) 0.6143(10) 0.139(7) Uani 1 1 d . . .
H77A H 1.1652 -0.1779 0.6394 0.208 Uiso 1 1 calc R . .
H77B H 1.2157 -0.1331 0.6263 0.208 Uiso 1 1 calc R . .
H77C H 1.1446 -0.1549 0.5644 0.208 Uiso 1 1 calc R . .
C78 C 0.8971(6) -0.2545(3) 0.5389(6) 0.062(3) Uani 1 1 d . . .
C79 C 0.8883(7) -0.2912(5) 0.5125(8) 0.084(4) Uani 1 1 d . . .
C80 C 0.8772(6) -0.3366(2) 0.4759(7) 0.093(5) Uani 1 1 d G . .
C81 C 0.8816(7) -0.3766(4) 0.5160(5) 0.145(7) Uani 1 1 d G . .
H81A H 0.8900 -0.3746 0.5648 0.174 Uiso 1 1 calc R . .
C82 C 0.8733(7) -0.4194(3) 0.4831(8) 0.155(9) Uani 1 1 d G . .
H82A H 0.8762 -0.4462 0.5100 0.186 Uiso 1 1 calc R . .
N8 N 0.8607(7) -0.4223(3) 0.4102(8) 0.198(9) Uani 1 1 d G . .
C83 C 0.8564(9) -0.3823(5) 0.3701(5) 0.244(13) Uani 1 1 d G . .
H83A H 0.8479 -0.3843 0.3213 0.293 Uiso 1 1 calc R . .
C84 C 0.8646(8) -0.3395(4) 0.4030(6) 0.164(8) Uani 1 1 d G . .
H84A H 0.8617 -0.3127 0.3761 0.196 Uiso 1 1 calc R . .
C85 C 0.8634(11) 0.7079(6) 0.2195(11) 0.213(3) Uiso 1 1 d D . .
H85A H 0.8135 0.6958 0.1857 0.320 Uiso 1 1 calc R . .
H85B H 0.8849 0.7351 0.2006 0.320 Uiso 1 1 calc R . .
H85C H 0.8458 0.7157 0.2622 0.320 Uiso 1 1 calc R . .
C86 C 0.9377(9) 0.6712(6) 0.2356(9) 0.213(3) Uiso 1 1 d GD . .
C87 C 0.9390(9) 0.6285(6) 0.2031(7) 0.213(3) Uiso 1 1 d G . .
H87A H 0.8893 0.6183 0.1702 0.256 Uiso 1 1 calc R . .
C88 C 1.0145(12) 0.6012(5) 0.2196(8) 0.213(3) Uiso 1 1 d G . .
H88A H 1.0154 0.5727 0.1979 0.256 Uiso 1 1 calc R . .
C89 C 1.0888(9) 0.6165(6) 0.2687(8) 0.213(3) Uiso 1 1 d G . .
H89A H 1.1393 0.5982 0.2798 0.256 Uiso 1 1 calc R . .
C90 C 1.0875(9) 0.6591(6) 0.3013(7) 0.213(3) Uiso 1 1 d G . .
H90A H 1.1372 0.6693 0.3341 0.256 Uiso 1 1 calc R . .
C91 C 1.0120(12) 0.6864(5) 0.2847(8) 0.213(3) Uiso 1 1 d G . .
H91B H 1.0112 0.7150 0.3064 0.256 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O2 97.8(3) . . ?
O1 Zn1 N4 87.9(3) . . ?
O2 Zn1 N4 155.3(3) . . ?
O1 Zn1 N3 152.5(3) . . ?
O2 Zn1 N3 86.2(3) . . ?
N4 Zn1 N3 78.2(3) . . ?
O1 Zn1 N5 101.2(3) . 1_554 ?
O2 Zn1 N5 99.9(3) . 1_554 ?
N4 Zn1 N5 102.5(3) . 1_554 ?
N3 Zn1 N5 104.9(3) . 1_554 ?
O4 Zn2 O3 97.7(3) . . ?
O4 Zn2 N7 89.1(3) . . ?
O3 Zn2 N7 142.2(3) . . ?
O4 Zn2 N6 166.3(3) . . ?
O3 Zn2 N6 88.3(3) . . ?
N7 Zn2 N6 78.8(3) . . ?
O4 Zn2 N1 93.9(3) . . ?
O3 Zn2 N1 105.3(3) . . ?
N7 Zn2 N1 111.3(3) . . ?
N6 Zn2 N1 96.3(3) . . ?
C18 N3 C19 121.0(8) . . ?
C18 N3 Zn1 122.6(6) . . ?
C19 N3 Zn1 115.8(5) . . ?
C25 N4 C24 122.7(7) . . ?
C25 N4 Zn1 125.1(6) . . ?
C24 N4 Zn1 111.8(5) . . ?
C60 N6 C61 122.6(8) . . ?
C60 N6 Zn2 125.2(7) . . ?
C61 N6 Zn2 111.9(5) . . ?
C67 N7 C66 119.2(7) . . ?
C67 N7 Zn2 125.0(6) . . ?
C66 N7 Zn2 115.2(5) . . ?
C27 O1 Zn1 132.7(5) . . ?
C11 O2 Zn1 129.1(5) . . ?
C53 O3 Zn2 128.6(5) . . ?
C69 O4 Zn2 131.8(5) . . ?
C1 N1 C5 120.0 . . ?
C1 N1 Zn2 122.8(4) . . ?
C5 N1 Zn2 117.1(4) . . ?
N1 C1 C2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 C6 118.5(7) . . ?
C2 C3 C6 121.5(7) . . ?
C3 C4 C5 120.0 . . ?
C4 C5 N1 120.0 . . ?
C7 C6 C3 173.8(14) . . ?
C6 C7 C8 175.7(12) . . ?
C9 C8 C13 120.0 . . ?
C9 C8 C7 120.2(6) . . ?
C13 C8 C7 119.8(6) . . ?
C8 C9 C10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 C14 118.2(6) . . ?
C11 C10 C14 121.8(6) . . ?
O2 C11 C12 120.2(5) . . ?
O2 C11 C10 119.8(5) . . ?
C12 C11 C10 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 C18 124.9(5) . . ?
C13 C12 C18 115.1(5) . . ?
C12 C13 C8 120.0 . . ?
C15 C14 C16 110.5(12) . . ?
C15 C14 C17 111.7(11) . . ?
C16 C14 C17 105.2(10) . . ?
C15 C14 C10 111.0(10) . . ?
C16 C14 C10 106.2(9) . . ?
C17 C14 C10 112.0(9) . . ?
N3 C18 C12 127.2(8) . . ?
N3 C19 C20 117.9(7) . . ?
N3 C19 C24 108.3(6) . . ?
C20 C19 C24 111.9(7) . . ?
C19 C20 C21 111.6(8) . . ?
C22 C21 C20 111.5(8) . . ?
C21 C22 C23 110.8(9) . . ?
C24 C23 C22 110.5(8) . . ?
N4 C24 C23 117.2(7) . . ?
N4 C24 C19 107.1(6) . . ?
C23 C24 C19 112.3(8) . . ?
N4 C25 C26 126.2(8) . . ?
C27 C26 C31 120.0 . . ?
C27 C26 C25 124.5(6) . . ?
C31 C26 C25 114.9(6) . . ?
O1 C27 C28 118.2(5) . . ?
O1 C27 C26 121.4(5) . . ?
C28 C27 C26 120.0 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 C32 122.1(5) . . ?
C29 C28 C32 117.8(5) . . ?
C28 C29 C30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 C36 119.7(6) . . ?
C29 C30 C36 120.3(6) . . ?
C30 C31 C26 120.0 . . ?
C33 C32 C35 105.8(11) . . ?
C33 C32 C34 107.3(11) . . ?
C35 C32 C34 110.9(11) . . ?
C33 C32 C28 113.4(9) . . ?
C35 C32 C28 107.3(9) . . ?
C34 C32 C28 111.9(10) . . ?
C37 C36 C30 179.2(12) . . ?
C36 C37 C38 177.6(15) . . ?
C39 C38 C42 120.0 . . ?
C39 C38 C37 121.4(10) . . ?
C42 C38 C37 118.6(10) . . ?
C40 C39 C38 120.0 . . ?
C39 C40 N2 120.0 . . ?
C40 N2 C41 120.0 . . ?
N2 C41 C42 120.0 . . ?
C41 C42 C38 120.0 . . ?
C43 N5 C47 120.0 . . ?
C43 N5 Zn1 120.6(4) . 1_556 ?
C47 N5 Zn1 119.3(4) . 1_556 ?
N5 C43 C44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C44 C45 C46 120.0 . . ?
C44 C45 C48 119.2(7) . . ?
C46 C45 C48 120.7(7) . . ?
C47 C46 C45 120.0 . . ?
C46 C47 N5 120.0 . . ?
C49 C48 C45 173.6(12) . . ?
C48 C49 C50 176.5(11) . . ?
C51 C50 C55 120.0 . . ?
C51 C50 C49 119.3(6) . . ?
C55 C50 C49 120.7(6) . . ?
C52 C51 C50 120.0 . . ?
C51 C52 C53 120.0 . . ?
C51 C52 C56 117.5(5) . . ?
C53 C52 C56 122.5(5) . . ?
O3 C53 C54 121.7(5) . . ?
O3 C53 C52 118.3(5) . . ?
C54 C53 C52 120.0 . . ?
C53 C54 C55 120.0 . . ?
C53 C54 C60 125.3(5) . . ?
C55 C54 C60 114.6(5) . . ?
C54 C55 C50 120.0 . . ?
C57 C56 C59 108.3(10) . . ?
C57 C56 C58 108.0(9) . . ?
C59 C56 C58 107.5(9) . . ?
C57 C56 C52 109.3(8) . . ?
C59 C56 C52 110.3(8) . . ?
C58 C56 C52 113.3(8) . . ?
N6 C60 C54 125.2(8) . . ?
N6 C61 C62 120.0(8) . . ?
N6 C61 C66 107.6(6) . . ?
C62 C61 C66 111.9(7) . . ?
C61 C62 C63 110.7(9) . . ?
C62 C63 C64 112.6(8) . . ?
C65 C64 C63 112.0(9) . . ?
C64 C65 C66 110.0(9) . . ?
N7 C66 C61 107.4(6) . . ?
N7 C66 C65 115.2(7) . . ?
C61 C66 C65 110.5(7) . . ?
N7 C67 C68 126.8(8) . . ?
C69 C68 C73 120.0 . . ?
C69 C68 C67 125.2(5) . . ?
C73 C68 C67 114.8(5) . . ?
O4 C69 C68 122.0(5) . . ?
O4 C69 C70 117.9(5) . . ?
C68 C69 C70 120.0 . . ?
C71 C70 C69 120.0 . . ?
C71 C70 C74 116.7(6) . . ?
C69 C70 C74 123.1(6) . . ?
C70 C71 C72 120.0 . . ?
C71 C72 C73 120.0 . . ?
C71 C72 C78 121.5(6) . . ?
C73 C72 C78 118.5(6) . . ?
C72 C73 C68 120.0 . . ?
C77 C74 C75 108.0(10) . . ?
C77 C74 C70 114.1(8) . . ?
C75 C74 C70 109.5(8) . . ?
C77 C74 C76 108.8(10) . . ?
C75 C74 C76 106.3(9) . . ?
C70 C74 C76 109.8(8) . . ?
C79 C78 C72 178.5(13) . . ?
C78 C79 C80 177.3(15) . . ?
C81 C80 C84 120.0 . . ?
C81 C80 C79 118.9(10) . . ?
C84 C80 C79 121.1(10) . . ?
C82 C81 C80 120.0 . . ?
N8 C82 C81 120.0 . . ?
C83 N8 C82 120.0 . . ?
C84 C83 N8 120.0 . . ?
C83 C84 C80 120.0 . . ?
C87 C86 C91 120.0 . . ?
C87 C86 C85 127.4(14) . . ?
C91 C86 C85 112.4(14) . . ?
C86 C87 C88 120.0 . . ?
C87 C88 C89 120.0 . . ?
C90 C89 C88 120.0 . . ?
C89 C90 C91 120.0 . . ?
C90 C91 C86 120.0 . . ?
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 O1 1.964(6) . ?
Zn1 O2 2.003(7) . ?
Zn1 N4 2.096(7) . ?
Zn1 N3 2.100(7) . ?
Zn1 N5 2.112(5) 1_554 ?
Zn2 O4 1.970(6) . ?
Zn2 O3 1.980(6) . ?
Zn2 N7 2.071(7) . ?
Zn2 N6 2.094(8) . ?
Zn2 N1 2.126(5) . ?
N3 C18 1.286(9) . ?
N3 C19 1.464(10) . ?
N4 C25 1.288(11) . ?
N4 C24 1.465(10) . ?
N6 C60 1.286(10) . ?
N6 C61 1.449(10) . ?
N7 C67 1.289(9) . ?
N7 C66 1.502(10) . ?
O1 C27 1.324(8) . ?
O2 C11 1.344(7) . ?
O3 C53 1.349(7) . ?
O4 C69 1.325(7) . ?
N1 C1 1.3900 . ?
N1 C5 1.3900 . ?
C1 C2 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C3 C6 1.472(14) . ?
C4 C5 1.3900 . ?
C6 C7 1.186(15) . ?
C7 C8 1.482(14) . ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C10 C14 1.566(11) . ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
C12 C18 1.451(10) . ?
C14 C15 1.506(17) . ?
C14 C16 1.557(16) . ?
C14 C17 1.558(16) . ?
C19 C20 1.507(11) . ?
C19 C24 1.547(11) . ?
C20 C21 1.536(12) . ?
C21 C22 1.531(13) . ?
C22 C23 1.561(11) . ?
C23 C24 1.483(11) . ?
C25 C26 1.449(10) . ?
C26 C27 1.3900 . ?
C26 C31 1.3900 . ?
C27 C28 1.3900 . ?
C28 C29 1.3900 . ?
C28 C32 1.538(11) . ?
C29 C30 1.3900 . ?
C30 C31 1.3900 . ?
C30 C36 1.468(12) . ?
C32 C33 1.514(14) . ?
C32 C35 1.517(16) . ?
C32 C34 1.522(15) . ?
C36 C37 1.187(14) . ?
C37 C38 1.428(13) . ?
C38 C39 1.3900 . ?
C38 C42 1.3900 . ?
C39 C40 1.3900 . ?
C40 N2 1.3900 . ?
N2 C41 1.3900 . ?
C41 C42 1.3900 . ?
N5 C43 1.3900 . ?
N5 C47 1.3900 . ?
N5 Zn1 2.112(5) 1_556 ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C45 C48 1.480(12) . ?
C46 C47 1.3900 . ?
C48 C49 1.159(13) . ?
C49 C50 1.488(11) . ?
C50 C51 1.3900 . ?
C50 C55 1.3900 . ?
C51 C52 1.3900 . ?
C52 C53 1.3900 . ?
C52 C56 1.560(10) . ?
C53 C54 1.3900 . ?
C54 C55 1.3900 . ?
C54 C60 1.479(10) . ?
C56 C57 1.534(16) . ?
C56 C59 1.537(14) . ?
C56 C58 1.549(13) . ?
C61 C62 1.482(11) . ?
C61 C66 1.534(10) . ?
C62 C63 1.488(13) . ?
C63 C64 1.510(12) . ?
C64 C65 1.494(13) . ?
C65 C66 1.551(12) . ?
C67 C68 1.447(9) . ?
C68 C69 1.3900 . ?
C68 C73 1.3900 . ?
C69 C70 1.3900 . ?
C70 C71 1.3900 . ?
C70 C74 1.560(9) . ?
C71 C72 1.3900 . ?
C72 C73 1.3900 . ?
C72 C78 1.467(11) . ?
C74 C77 1.528(15) . ?
C74 C75 1.555(12) . ?
C74 C76 1.561(12) . ?
C78 C79 1.177(15) . ?
C79 C80 1.485(15) . ?
C80 C81 1.3900 . ?
C80 C84 1.3900 . ?
C81 C82 1.3900 . ?
C82 N8 1.3900 . ?
N8 C83 1.3900 . ?
C83 C84 1.3900 . ?
C85 C86 1.549(14) . ?
C86 C87 1.3900 . ?
C86 C91 1.3900 . ?
C87 C88 1.3900 . ?
C88 C89 1.3900 . ?
C89 C90 1.3900 . ?
C90 C91 1.3900 . ?
