#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/43/7104342.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_7104342
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            'C94.5 H96 N8 O4 Zn2'
_chemical_formula_weight         1538.53
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_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                 90.000(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.929(7)
_cell_length_b                   25.901(12)
_cell_length_c                   22.477(10)
_cell_measurement_reflns_used    18748
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.87
_cell_volume                     8691(7)
_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 0.867
_diffrn_measured_fraction_theta_max 0.867
_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  0.0620
_diffrn_reflns_av_sigmaI/netI    0.1836
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            18748
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_T_max  0.589
_exptl_absorpt_correction_T_min  0.491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3244
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     753
_refine_ls_number_reflns         10558
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.1881
_refine_ls_R_factor_gt           0.0686
_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)+(0.0557P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1413
_refine_ls_wR_factor_ref         0.1769
_reflns_number_gt                3933
_reflns_number_total             10558
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b901574d.txt
_cod_data_source_block           1b.Toluene
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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_formula_sum        'C94.50 H96 N8 O4 Zn2'
_cod_database_code               7104342
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 0.85095(13) 0.60898(5) -0.17643(7) 0.0653(6) Uani 1 1 d . . .
Zn2 Zn 0.84990(14) 0.96439(5) 0.32378(8) 0.0685(6) Uani 1 1 d . . .
O1 O 0.9240(10) 0.9353(5) 0.2655(5) 0.098(4) Uani 1 1 d . . .
O2 O 0.9360(8) 1.0170(5) 0.3560(6) 0.083(4) Uani 1 1 d . . .
O3 O 0.9353(8) 0.6435(4) -0.2340(5) 0.066(3) Uani 1 1 d . . .
O4 O 0.9385(8) 0.5586(4) -0.1493(5) 0.079(4) Uani 1 1 d . . .
N2 N 0.7421(9) 0.9294(5) 0.2792(5) 0.064(4) Uani 1 1 d D . .
N3 N 0.7484(11) 1.0166(7) 0.3413(7) 0.082(5) Uani 1 1 d D . .
N6 N 0.7467(9) 0.6335(5) -0.2311(6) 0.072(4) Uani 1 1 d D . .
N7 N 0.7450(11) 0.5602(5) -0.1555(6) 0.071(4) Uani 1 1 d D . .
N1 N 0.8585(7) 0.6573(3) -0.1030(4) 0.074(4) Uani 1 1 d G . .
C1 C 0.8801(10) 0.6388(3) -0.0467(5) 0.25(2) Uani 1 1 d G . .
H1A H 0.8883 0.6036 -0.0408 0.296 Uiso 1 1 calc R . .
C2 C 0.8894(11) 0.6729(4) 0.0006(4) 0.146(11) Uani 1 1 d G . .
H2A H 0.9038 0.6605 0.0382 0.176 Uiso 1 1 calc R . .
C3 C 0.8771(9) 0.7255(4) -0.0083(4) 0.071(5) Uani 1 1 d G . .
C4 C 0.8556(10) 0.7441(3) -0.0645(5) 0.097(7) Uani 1 1 d G . .
H4A H 0.8474 0.7793 -0.0705 0.117 Uiso 1 1 calc R . .
C5 C 0.8463(9) 0.7100(3) -0.1119(3) 0.078(6) Uani 1 1 d G . .
H5A H 0.8319 0.7224 -0.1495 0.094 Uiso 1 1 calc R . .
C6 C 0.8764(18) 0.7642(9) 0.0402(8) 0.128(10) Uani 1 1 d D . .
C7 C 0.8873(15) 0.7936(6) 0.0798(8) 0.094(7) Uani 1 1 d D . .
C8 C 0.8965(9) 0.8276(4) 0.1308(4) 0.082(6) Uani 1 1 d G . .
C9 C 0.9818(8) 0.8446(5) 0.1462(5) 0.090(6) Uani 1 1 d G . .
H9A H 1.0316 0.8320 0.1261 0.108 Uiso 1 1 calc R . .
C10 C 0.9925(6) 0.8803(5) 0.1918(5) 0.074(5) Uani 1 1 d GD . .
C11 C 0.9180(8) 0.8991(4) 0.2219(4) 0.054(4) Uani 1 1 d G . .
C12 C 0.8328(6) 0.8822(4) 0.2065(5) 0.076(6) Uani 1 1 d G . .
C13 C 0.8220(7) 0.8464(4) 0.1609(5) 0.085(6) Uani 1 1 d G . .
H13A H 0.7650 0.8351 0.1506 0.102 Uiso 1 1 calc R . .
C14 C 1.0873(12) 0.8928(7) 0.2105(8) 0.100(7) Uani 1 1 d D . .
C15 C 1.1671(15) 0.8614(9) 0.1833(12) 0.149(9) Uani 1 1 d D . .
H15A H 1.2226 0.8741 0.1992 0.224 Uiso 1 1 calc R . .
H15B H 1.1672 0.8655 0.1408 0.224 Uiso 1 1 calc R . .
H15C H 1.1605 0.8256 0.1930 0.224 Uiso 1 1 calc R . .
C16 C 1.0986(17) 0.9504(7) 0.2056(10) 0.135(9) Uani 1 1 d D . .
H16A H 1.0501 0.9673 0.2257 0.202 Uiso 1 1 calc R . .
H16B H 1.0987 0.9602 0.1644 0.202 Uiso 1 1 calc R . .
H16C H 1.1544 0.9603 0.2235 0.202 Uiso 1 1 calc R . .
C17 C 1.1026(15) 0.8853(7) 0.2760(10) 0.145(10) Uani 1 1 d D . .
H17A H 1.0643 0.9083 0.2979 0.217 Uiso 1 1 calc R . .
H17B H 1.1640 0.8927 0.2853 0.217 Uiso 1 1 calc R . .
H17C H 1.0892 0.8503 0.2866 0.217 Uiso 1 1 calc R . .
C18 C 0.7465(14) 0.9003(7) 0.2328(9) 0.093(7) Uani 1 1 d D . .
H18A H 0.6933 0.8900 0.2149 0.111 Uiso 1 1 calc R . .
C19 C 0.6549(10) 0.9449(5) 0.3085(7) 0.078(5) Uani 1 1 d D . .
H19A H 0.6553 0.9314 0.3492 0.094 Uiso 1 1 calc R . .
C20 C 0.5659(10) 0.9284(7) 0.2792(7) 0.079(5) Uani 1 1 d D . .
H20A H 0.5636 0.9414 0.2388 0.095 Uiso 1 1 calc R . .
H20B H 0.5628 0.8910 0.2776 0.095 Uiso 1 1 calc R . .
C21 C 0.4871(10) 0.9490(6) 0.3140(8) 0.084(5) Uani 1 1 d D . .
H21A H 0.4317 0.9383 0.2952 0.101 Uiso 1 1 calc R . .
H21B H 0.4881 0.9352 0.3541 0.101 Uiso 1 1 calc R . .
C22 C 0.4916(14) 1.0069(8) 0.3162(11) 0.138(9) Uani 1 1 d D . .
H22A H 0.4398 1.0203 0.3371 0.165 Uiso 1 1 calc R . .
H22B H 0.4913 1.0208 0.2761 0.165 Uiso 1 1 calc R . .
C23 C 0.5764(9) 1.0230(6) 0.3479(7) 0.070(5) Uani 1 1 d . . .
H23A H 0.5772 1.0089 0.3878 0.084 Uiso 1 1 calc R . .
H23B H 0.5792 1.0604 0.3507 0.084 Uiso 1 1 calc R . .
C24 C 0.6571(10) 1.0026(7) 0.3121(7) 0.080(5) Uani 1 1 d . . .
H24A H 0.6551 1.0169 0.2718 0.096 Uiso 1 1 calc R . .
C25 C 0.7630(14) 1.0607(7) 0.3651(7) 0.076(5) Uani 1 1 d D . .
H25A H 0.7114 1.0801 0.3713 0.091 Uiso 1 1 calc R . .
C26 C 0.8358(6) 1.0838(4) 0.3821(4) 0.047(4) Uani 1 1 d G . .
C27 C 0.9196(8) 1.0612(3) 0.3750(4) 0.062(5) Uani 1 1 d G . .
C28 C 0.9963(6) 1.0880(5) 0.3916(5) 0.126(9) Uani 1 1 d GD . .
C29 C 0.9892(8) 1.1374(5) 0.4154(5) 0.088(6) Uani 1 1 d GD . .
H29A H 1.0406 1.1553 0.4265 0.105 Uiso 1 1 calc R . .
C30 C 0.9055(10) 1.1599(3) 0.4226(5) 0.086(7) Uani 1 1 d GD . .
C31 C 0.8288(7) 1.1332(4) 0.4059(5) 0.075(6) Uani 1 1 d GD . .
H31A H 0.7727 1.1483 0.4108 0.090 Uiso 1 1 calc R . .
C32 C 1.0962(9) 1.0682(6) 0.3947(9) 0.090(7) Uani 1 1 d D . .
C33 C 1.0930(18) 1.0236(12) 0.4392(14) 0.212(16) Uani 1 1 d D . .
H33A H 1.0501 0.9984 0.4262 0.318 Uiso 1 1 calc R . .
H33B H 1.0758 1.0365 0.4776 0.318 Uiso 1 1 calc R . .
H33C H 1.1511 1.0079 0.4419 0.318 Uiso 1 1 calc R . .
C34 C 1.1735(16) 1.1040(10) 0.4153(14) 0.186(14) Uani 1 1 d D . .
H34A H 1.1779 1.1330 0.3888 0.279 Uiso 1 1 calc R . .
H34B H 1.2289 1.0851 0.4149 0.279 Uiso 1 1 calc R . .
H34C H 1.1617 1.1160 0.4549 0.279 Uiso 1 1 calc R . .
C35 C 1.1259(15) 1.0419(10) 0.3363(8) 0.121(9) Uani 1 1 d D . .
H35A H 1.1371 1.0678 0.3066 0.182 Uiso 1 1 calc R . .
H35B H 1.0794 1.0192 0.3227 0.182 Uiso 1 1 calc R . .
H35C H 1.1796 1.0225 0.3432 0.182 Uiso 1 1 calc R . .
C36 C 0.8774(15) 1.2078(6) 0.4473(8) 0.119(8) Uani 1 1 d D . .
C37 C 0.8738(14) 1.2486(7) 0.4697(10) 0.196(17) Uani 1 1 d D . .
C38 C 0.8762(9) 1.2986(4) 0.4950(7) 0.156(4) Uani 1 1 d GD . .
C39 C 0.8746(10) 1.3000(4) 0.5568(7) 0.156(4) Uani 1 1 d GD . .
H39A H 0.8745 1.2693 0.5783 0.188 Uiso 1 1 calc R . .
C40 C 0.8731(9) 1.3471(5) 0.5863(6) 0.156(4) Uani 1 1 d GD . .
H40A H 0.8720 1.3480 0.6277 0.188 Uiso 1 1 calc R . .
N4 N 0.8733(9) 1.3929(4) 0.5541(7) 0.156(4) Uani 1 1 d G . .
C41 C 0.8749(10) 1.3915(4) 0.4923(7) 0.156(4) Uani 1 1 d GD . .
H41A H 0.8750 1.4222 0.4707 0.188 Uiso 1 1 calc R . .
C42 C 0.8764(10) 1.3444(6) 0.4627(6) 0.156(4) Uani 1 1 d G . .
H42A H 0.8775 1.3435 0.4214 0.188 Uiso 1 1 calc R . .
C48 C 0.8806(12) 0.8146(6) -0.4564(8) 0.076(6) Uani 1 1 d D . .
N5 N 0.8558(7) 0.9108(4) -0.6044(3) 0.068(4) Uani 1 1 d G . .
C43 C 0.8451(10) 0.8579(4) -0.6122(4) 0.135(9) Uani 1 1 d G . .
H43A H 0.8350 0.8445 -0.6500 0.162 Uiso 1 1 calc R . .
C44 C 0.8493(11) 0.8250(3) -0.5635(5) 0.132(10) Uani 1 1 d G . .
H44A H 0.8421 0.7896 -0.5687 0.159 Uiso 1 1 calc R . .
C45 C 0.8643(10) 0.8449(4) -0.5069(4) 0.091(6) Uani 1 1 d G . .
C46 C 0.8751(10) 0.8978(5) -0.4991(3) 0.106(8) Uani 1 1 d G . .
H46A H 0.8851 0.9112 -0.4613 0.127 Uiso 1 1 calc R . .
C47 C 0.8709(9) 0.9307(3) -0.5479(3) 0.101(7) Uani 1 1 d G . .
H47A H 0.8781 0.9661 -0.5427 0.121 Uiso 1 1 calc R . .
C49 C 0.8845(12) 0.7877(7) -0.4126(8) 0.091(6) Uani 1 1 d D . .
C50 C 0.8979(9) 0.7498(4) -0.3647(4) 0.076(5) Uani 1 1 d GD . .
C51 C 0.8231(7) 0.7261(5) -0.3399(5) 0.077(6) Uani 1 1 d G . .
H51A H 0.7663 0.7336 -0.3545 0.092 Uiso 1 1 calc R . .
C52 C 0.8333(7) 0.6913(5) -0.2934(5) 0.065(5) Uani 1 1 d G . .
C53 C 0.9183(9) 0.6800(4) -0.2717(4) 0.095(7) Uani 1 1 d G . .
C54 C 0.9931(7) 0.7037(5) -0.2965(5) 0.072(5) Uani 1 1 d GD . .
C55 C 0.9829(7) 0.7385(5) -0.3430(5) 0.082(5) Uani 1 1 d G . .
H55A H 1.0329 0.7543 -0.3596 0.099 Uiso 1 1 calc R . .
C56 C 1.0912(11) 0.6895(7) -0.2801(7) 0.121(9) Uani 1 1 d D . .
C58 C 1.1102(13) 0.6334(7) -0.3001(11) 0.133(9) Uani 1 1 d D . .
H58A H 1.1709 0.6245 -0.2905 0.199 Uiso 1 1 calc R . .
H58B H 1.1013 0.6305 -0.3423 0.199 Uiso 1 1 calc R . .
H58C H 1.0701 0.6103 -0.2799 0.199 Uiso 1 1 calc R . .
C57 C 1.0975(14) 0.6991(8) -0.2112(7) 0.128(9) Uani 1 1 d D . .
H57A H 1.0840 0.7346 -0.2028 0.192 Uiso 1 1 calc R . .
H57B H 1.1570 0.6913 -0.1978 0.192 Uiso 1 1 calc R . .
H57C H 1.0554 0.6772 -0.1911 0.192 Uiso 1 1 calc R . .
C59 C 1.1585(14) 0.7207(13) -0.3173(14) 0.23(2) Uani 1 1 d D . .
H59A H 1.1567 0.7563 -0.3054 0.343 Uiso 1 1 calc R . .
H59B H 1.1432 0.7180 -0.3587 0.343 Uiso 1 1 calc R . .
H59C H 1.2177 0.7073 -0.3111 0.343 Uiso 1 1 calc R . .
C60 C 0.7538(11) 0.6693(6) -0.2702(6) 0.061(5) Uani 1 1 d D . .
H60A H 0.7003 0.6823 -0.2851 0.073 Uiso 1 1 calc R . .
C61 C 0.6598(12) 0.6121(7) -0.2190(6) 0.080(4) Uani 1 1 d . . .
H61A H 0.6556 0.5834 -0.2472 0.096 Uiso 1 1 calc R . .
C62 C 0.5783(12) 0.6408(7) -0.2298(9) 0.096(6) Uani 1 1 d D . .
H62A H 0.5790 0.6530 -0.2706 0.116 Uiso 1 1 calc R . .
H62B H 0.5784 0.6710 -0.2042 0.116 Uiso 1 1 calc R . .
C63 C 0.4887(10) 0.6105(8) -0.2192(8) 0.108(6) Uani 1 1 d D . .
H63A H 0.4386 0.6343 -0.2213 0.129 Uiso 1 1 calc R . .
H63B H 0.4812 0.5849 -0.2503 0.129 Uiso 1 1 calc R . .
C64 C 0.4882(15) 0.5835(8) -0.1583(9) 0.112(7) Uani 1 1 d D . .
H64A H 0.4360 0.5613 -0.1553 0.135 Uiso 1 1 calc R . .
H64B H 0.4847 0.6091 -0.1270 0.135 Uiso 1 1 calc R . .
C65 C 0.5736(13) 0.5510(8) -0.1504(14) 0.152(12) Uani 1 1 d D . .
H65A H 0.5741 0.5233 -0.1794 0.183 Uiso 1 1 calc R . .
H65B H 0.5739 0.5358 -0.1110 0.183 Uiso 1 1 calc R . .
C66 C 0.6592(11) 0.5854(6) -0.1586(6) 0.080(5) Uani 1 1 d D . .
H66A H 0.6579 0.6123 -0.1279 0.096 Uiso 1 1 calc R . .
C68 C 0.8429(6) 0.4917(5) -0.1206(6) 0.095(7) Uani 1 1 d G . .
C69 C 0.8303(7) 0.4427(5) -0.0968(6) 0.092(7) Uani 1 1 d G . .
H69A H 0.7729 0.4288 -0.0944 0.111 Uiso 1 1 calc R . .
C70 C 0.9033(10) 0.4144(4) -0.0767(5) 0.073(5) Uani 1 1 d GD . .
C71 C 0.9890(8) 0.4351(4) -0.0802(4) 0.091(6) Uani 1 1 d G . .
H71A H 1.0379 0.4162 -0.0667 0.110 Uiso 1 1 calc R . .
C72 C 1.0017(6) 0.4841(4) -0.1040(4) 0.049(4) Uani 1 1 d G . .
C73 C 0.9287(7) 0.5124(3) -0.1242(5) 0.094(7) Uani 1 1 d G . .
C74 C 1.0930(13) 0.5066(7) -0.1076(6) 0.095(6) Uani 1 1 d D . .
C77 C 1.1620(12) 0.4670(9) -0.0839(10) 0.128(8) Uani 1 1 d D . .
H77A H 1.1465 0.4575 -0.0439 0.192 Uiso 1 1 calc R . .
H77B H 1.2207 0.4822 -0.0843 0.192 Uiso 1 1 calc R . .
H77C H 1.1615 0.4369 -0.1088 0.192 Uiso 1 1 calc R . .
C75 C 1.1007(14) 0.5520(7) -0.0633(8) 0.107(7) Uani 1 1 d D . .
H75A H 1.0850 0.5403 -0.0242 0.160 Uiso 1 1 calc R . .
H75B H 1.0609 0.5792 -0.0751 0.160 Uiso 1 1 calc R . .
H75C H 1.1612 0.5646 -0.0631 0.160 Uiso 1 1 calc R . .
C76 C 1.1220(13) 0.5190(8) -0.1720(7) 0.095(6) Uani 1 1 d D . .
H76A H 1.0825 0.5445 -0.1885 0.143 Uiso 1 1 calc R . .
H76B H 1.1193 0.4882 -0.1956 0.143 Uiso 1 1 calc R . .
H76C H 1.1822 0.5321 -0.1718 0.143 Uiso 1 1 calc R . .
C78 C 0.8991(13) 0.3628(6) -0.0524(7) 0.078(5) Uani 1 1 d D . .
C79 C 0.8831(10) 0.3221(5) -0.0344(8) 0.090(6) Uani 1 1 d D . .
C80 C 0.8711(13) 0.2701(5) -0.0139(10) 0.212(7) Uani 1 1 d GD . .
C81 C 0.8968(13) 0.2590(5) 0.0441(9) 0.212(7) Uani 1 1 d G . .
H81A H 0.9152 0.2855 0.0693 0.255 Uiso 1 1 calc R . .
C82 C 0.8950(12) 0.2084(6) 0.0646(8) 0.212(7) Uani 1 1 d G . .
H82A H 0.9122 0.2009 0.1034 0.255 Uiso 1 1 calc R . .
N8 N 0.8675(11) 0.1688(5) 0.0269(9) 0.212(7) Uani 1 1 d G . .
C83 C 0.8418(12) 0.1800(6) -0.0311(9) 0.212(7) Uani 1 1 d G . .
H83A H 0.8235 0.1535 -0.0563 0.255 Uiso 1 1 calc R . .
C84 C 0.8437(12) 0.2306(7) -0.0515(8) 0.212(7) Uani 1 1 d G . .
H84A H 0.8265 0.2380 -0.0904 0.255 Uiso 1 1 calc R . .
C67 C 0.7514(13) 0.5156(6) -0.1338(7) 0.074(5) Uani 1 1 d D . .
H67A H 0.6996 0.4969 -0.1257 0.088 Uiso 1 1 calc R . .
C86 C 0.5300(11) 0.8087(6) 0.7803(10) 0.188(10) Uiso 1 1 d GD . .
C87 C 0.4478(13) 0.7944(6) 0.8042(7) 0.131(6) Uiso 1 1 d G . .
H87A H 0.4312 0.8060 0.8418 0.157 Uiso 1 1 calc R . .
C88 C 0.3902(9) 0.7630(6) 0.7718(10) 0.167(8) Uiso 1 1 d G . .
H88A H 0.3352 0.7534 0.7878 0.200 Uiso 1 1 calc R . .
C89 C 0.4149(13) 0.7457(6) 0.7156(10) 0.201(10) Uiso 1 1 d G . .
H89A H 0.3764 0.7247 0.6939 0.242 Uiso 1 1 calc R . .
C90 C 0.4971(15) 0.7600(8) 0.6917(8) 0.269(16) Uiso 1 1 d G . .
H90A H 0.5137 0.7485 0.6541 0.323 Uiso 1 1 calc R . .
C91 C 0.5547(11) 0.7915(8) 0.7241(10) 0.191(10) Uiso 1 1 d GD . .
H91A H 0.6097 0.8011 0.7081 0.229 Uiso 1 1 calc R . .
C85 C 0.609(4) 0.831(3) 0.818(3) 0.68(7) Uiso 1 1 d D . .
H85A H 0.5872 0.8425 0.8556 1.016 Uiso 1 1 calc R . .
H85B H 0.6358 0.8595 0.7970 1.016 Uiso 1 1 calc R . .
H85C H 0.6534 0.8045 0.8238 1.016 Uiso 1 1 calc R . .
C92 C 0.5000 0.1485(10) 0.5000 0.259(9) Uiso 1 2 d SD . .
C93 C 0.5794(13) 0.1246(9) 0.5064(10) 0.259(9) Uiso 1 1 d D . .
H93A H 0.6328 0.1428 0.5101 0.310 Uiso 1 1 calc R . .
C94 C 0.5764(13) 0.0700(9) 0.5070(10) 0.259(9) Uiso 1 1 d D . .
H94A H 0.6297 0.0519 0.5125 0.310 Uiso 1 1 calc R . .
C95 C 0.5000 0.0428(10) 0.5000 0.259(9) Uiso 1 2 d SD . .
H95A H 0.5000 0.0069 0.5000 0.310 Uiso 1 2 calc SR . .
C96 C 0.5000 0.2052(12) 0.5000 0.259(9) Uiso 1 2 d SD . .
H96A H 0.5593 0.2176 0.5083 0.388 Uiso 0.50 1 calc PR . .
H96B H 0.4595 0.2176 0.5300 0.388 Uiso 0.50 1 calc PR . .
H96C H 0.4811 0.2176 0.4617 0.388 Uiso 0.50 1 calc PR . .
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
O4 Zn1 O3 94.5(5) . . ?
O4 Zn1 N1 96.8(5) . . ?
O3 Zn1 N1 102.1(4) . . ?
O4 Zn1 N7 91.9(5) . . ?
O3 Zn1 N7 153.0(5) . . ?
N1 Zn1 N7 103.2(5) . . ?
O4 Zn1 N6 153.2(5) . . ?
O3 Zn1 N6 87.3(5) . . ?
N1 Zn1 N6 109.0(5) . . ?
N7 Zn1 N6 75.6(6) . . ?
O1 Zn2 O2 98.5(6) . . ?
O1 Zn2 N3 146.0(6) . . ?
O2 Zn2 N3 87.5(6) . . ?
O1 Zn2 N2 86.8(6) . . ?
O2 Zn2 N2 162.7(5) . . ?
N3 Zn2 N2 79.2(6) . . ?
O1 Zn2 N5 104.0(5) . 1_556 ?
O2 Zn2 N5 98.2(4) . 1_556 ?
N3 Zn2 N5 108.2(6) . 1_556 ?
N2 Zn2 N5 96.4(4) . 1_556 ?
C11 O1 Zn2 138.0(11) . . ?
C27 O2 Zn2 128.3(10) . . ?
C53 O3 Zn1 128.5(9) . . ?
C73 O4 Zn1 131.4(9) . . ?
C18 N2 C19 123.5(15) . . ?
C18 N2 Zn2 126.8(14) . . ?
C19 N2 Zn2 109.6(9) . . ?
C25 N3 C24 122.3(17) . . ?
C25 N3 Zn2 122.6(14) . . ?
C24 N3 Zn2 114.1(11) . . ?
C60 N6 C61 118.8(14) . . ?
C60 N6 Zn1 124.3(12) . . ?
C61 N6 Zn1 116.5(10) . . ?
C67 N7 C66 120.2(16) . . ?
C67 N7 Zn1 126.0(14) . . ?
C66 N7 Zn1 113.0(9) . . ?
C1 N1 C5 120.0 . . ?
C1 N1 Zn1 121.8(5) . . ?
C5 N1 Zn1 118.1(5) . . ?
N1 C1 C2 120.0 . . ?
C1 C2 C3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 C6 115.7(10) . . ?
C2 C3 C6 124.0(11) . . ?
C3 C4 C5 120.0 . . ?
C4 C5 N1 120.0 . . ?
C7 C6 C3 171(2) . . ?
C6 C7 C8 176(2) . . ?
C9 C8 C13 120.0 . . ?
C9 C8 C7 118.4(13) . . ?
C13 C8 C7 121.4(12) . . ?
C10 C9 C8 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 C14 117.1(11) . . ?
C11 C10 C14 122.6(11) . . ?
O1 C11 C12 117.3(10) . . ?
O1 C11 C10 122.7(10) . . ?
C12 C11 C10 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 C18 126.2(10) . . ?
C13 C12 C18 113.7(10) . . ?
C12 C13 C8 120.0 . . ?
C17 C14 C16 100.5(17) . . ?
C17 C14 C10 112.9(16) . . ?
C16 C14 C10 107.2(15) . . ?
C17 C14 C15 101.6(18) . . ?
C16 C14 C15 113.5(19) . . ?
C10 C14 C15 119.5(15) . . ?
N2 C18 C12 123.3(17) . . ?
C24 C19 N2 105.7(13) . . ?
C24 C19 C20 108.6(13) . . ?
N2 C19 C20 118.8(13) . . ?
C21 C20 C19 110.6(13) . . ?
C22 C21 C20 109.6(17) . . ?
C21 C22 C23 109.3(16) . . ?
C22 C23 C24 108.2(13) . . ?
C19 C24 C23 110.8(15) . . ?
C19 C24 N3 106.0(13) . . ?
C23 C24 N3 112.6(12) . . ?
N3 C25 C26 132.6(19) . . ?
C25 C26 C27 121.7(12) . . ?
C25 C26 C31 118.3(12) . . ?
C27 C26 C31 120.0 . . ?
O2 C27 C28 112.8(10) . . ?
O2 C27 C26 127.2(10) . . ?
C28 C27 C26 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 C32 110.7(9) . . ?
C27 C28 C32 128.9(9) . . ?
C28 C29 C30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 C36 107.3(12) . . ?
C29 C30 C36 132.6(12) . . ?
C30 C31 C26 120.0 . . ?
C33 C32 C35 103.5(17) . . ?
C33 C32 C34 106.2(17) . . ?
C35 C32 C34 107.6(19) . . ?
C33 C32 C28 104.2(15) . . ?
C35 C32 C28 112.1(12) . . ?
C34 C32 C28 121.5(15) . . ?
C37 C36 C30 165.5(19) . . ?
C36 C37 C38 175(2) . . ?
C39 C38 C42 120.0 . . ?
C39 C38 C37 115.0(15) . . ?
C42 C38 C37 124.9(15) . . ?
C38 C39 C40 120.0 . . ?
N4 C40 C39 120.0 . . ?
C41 N4 C40 120.0 . . ?
N4 C41 C42 120.0 . . ?
C41 C42 C38 120.0 . . ?
C49 C48 C45 172.8(19) . . ?
C43 N5 C47 120.0 . . ?
C43 N5 Zn2 122.8(5) . 1_554 ?
C47 N5 Zn2 117.2(5) . 1_554 ?
N5 C43 C44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 C48 115.5(10) . . ?
C44 C45 C48 124.1(10) . . ?
C45 C46 C47 120.0 . . ?
C46 C47 N5 120.0 . . ?
C48 C49 C50 171.3(19) . . ?
C51 C50 C55 120.0 . . ?
C51 C50 C49 118.6(11) . . ?
C55 C50 C49 121.4(11) . . ?
C52 C51 C50 120.0 . . ?
C51 C52 C53 120.0 . . ?
C51 C52 C60 116.6(11) . . ?
C53 C52 C60 123.4(11) . . ?
O3 C53 C54 115.3(10) . . ?
O3 C53 C52 124.1(10) . . ?
C54 C53 C52 120.0 . . ?
C53 C54 C55 120.0 . . ?
C53 C54 C56 123.9(10) . . ?
C55 C54 C56 115.7(10) . . ?
C54 C55 C50 120.0 . . ?
C59 C56 C58 102(2) . . ?
C59 C56 C54 111.3(13) . . ?
C58 C56 C54 109.0(14) . . ?
C59 C56 C57 114(2) . . ?
C58 C56 C57 115.0(16) . . ?
C54 C56 C57 104.7(13) . . ?
N6 C60 C52 127.8(15) . . ?
N6 C61 C62 122.0(15) . . ?
N6 C61 C66 110.4(12) . . ?
C62 C61 C66 112.1(16) . . ?
C61 C62 C63 115.7(15) . . ?
C64 C63 C62 111.5(15) . . ?
C63 C64 C65 110(2) . . ?
C64 C65 C66 110.6(17) . . ?
N7 C66 C61 104.1(13) . . ?
N7 C66 C65 117.6(14) . . ?
C61 C66 C65 111.6(16) . . ?
C69 C68 C73 120.0 . . ?
C69 C68 C67 108.8(10) . . ?
C73 C68 C67 130.9(10) . . ?
C68 C69 C70 120.0 . . ?
C71 C70 C69 120.0 . . ?
C71 C70 C78 114.8(12) . . ?
C69 C70 C78 125.2(12) . . ?
C70 C71 C72 120.0 . . ?
C73 C72 C71 120.0 . . ?
C73 C72 C74 119.7(10) . . ?
C71 C72 C74 120.3(10) . . ?
O4 C73 C72 121.7(9) . . ?
O4 C73 C68 118.2(9) . . ?
C72 C73 C68 120.0 . . ?
C72 C74 C76 113.0(13) . . ?
C72 C74 C75 109.4(14) . . ?
C76 C74 C75 115.2(16) . . ?
C72 C74 C77 109.3(14) . . ?
C76 C74 C77 105.9(15) . . ?
C75 C74 C77 103.4(14) . . ?
C79 C78 C70 170.4(19) . . ?
C78 C79 C80 174.7(18) . . ?
C81 C80 C84 120.0 . . ?
C81 C80 C79 117.5(16) . . ?
C84 C80 C79 122.2(16) . . ?
C82 C81 C80 120.0 . . ?
C81 C82 N8 120.0 . . ?
C83 N8 C82 120.0 . . ?
N8 C83 C84 120.0 . . ?
C83 C84 C80 120.0 . . ?
N7 C67 C68 121.0(17) . . ?
C87 C86 C91 120.0 . . ?
C87 C86 C85 124(2) . . ?
C91 C86 C85 114(2) . . ?
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 . . ?
C93 C92 C93 125.3(19) 2_656 . ?
C93 C92 C96 117.4(9) 2_656 . ?
C93 C92 C96 117.4(9) . . ?
C92 C93 C94 115.7(18) . . ?
C95 C94 C93 123.1(18) . . ?
C94 C95 C94 117.2(19) . 2_656 ?
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 O4 1.944(12) . ?
Zn1 O3 2.014(12) . ?
Zn1 N1 2.075(7) . ?
Zn1 N7 2.078(15) . ?
Zn1 N6 2.082(13) . ?
Zn2 O1 1.873(14) . ?
Zn2 O2 2.009(11) . ?
Zn2 N3 2.070(17) . ?
Zn2 N2 2.102(13) . ?
Zn2 N5 2.131(8) 1_556 ?
O1 C11 1.358(13) . ?
O2 C27 1.247(13) . ?
O3 C53 1.296(11) . ?
O4 C73 1.332(13) . ?
N2 C18 1.287(17) . ?
N2 C19 1.51(2) . ?
N3 C25 1.280(16) . ?
N3 C24 1.56(2) . ?
N6 C60 1.281(14) . ?
N6 C61 1.44(2) . ?
N7 C67 1.257(15) . ?
N7 C66 1.44(2) . ?
N1 C1 1.3900 . ?
N1 C5 1.3900 . ?
C1 C2 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C3 C6 1.48(2) . ?
C4 C5 1.3900 . ?
C6 C7 1.181(16) . ?
C7 C8 1.452(17) . ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C10 C14 1.511(17) . ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
C12 C18 1.49(2) . ?
C14 C17 1.501(19) . ?
C14 C16 1.505(15) . ?
C14 C15 1.57(2) . ?
C19 C24 1.50(2) . ?
C19 C20 1.542(16) . ?
C20 C21 1.510(18) . ?
C21 C22 1.501(17) . ?
C22 C23 1.51(2) . ?
C23 C24 1.54(2) . ?
C25 C26 1.30(2) . ?
C26 C27 1.3900 . ?
C26 C31 1.3900 . ?
C27 C28 1.3900 . ?
C28 C29 1.3900 . ?
C28 C32 1.579(13) . ?
C29 C30 1.3900 . ?
C30 C31 1.3900 . ?
C30 C36 1.422(17) . ?
C32 C33 1.53(2) . ?
C32 C35 1.544(18) . ?
C32 C34 1.552(14) . ?
C36 C37 1.173(17) . ?
C37 C38 1.414(17) . ?
C38 C39 1.3900 . ?
C38 C42 1.3900 . ?
C39 C40 1.3900 . ?
C40 N4 1.3900 . ?
N4 C41 1.3900 . ?
C41 C42 1.3900 . ?
C48 C49 1.206(16) . ?
C48 C45 1.402(16) . ?
N5 C43 1.3900 . ?
N5 C47 1.3900 . ?
N5 Zn2 2.131(8) 1_554 ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C46 C47 1.3900 . ?
C49 C50 1.472(16) . ?
C50 C51 1.3900 . ?
C50 C55 1.3900 . ?
C51 C52 1.3900 . ?
C52 C53 1.3900 . ?
C52 C60 1.416(18) . ?
C53 C54 1.3900 . ?
C54 C55 1.3900 . ?
C54 C56 1.554(16) . ?
C56 C59 1.538(15) . ?
C56 C58 1.550(19) . ?
C56 C57 1.570(15) . ?
C61 C62 1.45(2) . ?
C61 C66 1.525(19) . ?
C62 C63 1.570(17) . ?
C63 C64 1.536(18) . ?
C64 C65 1.536(19) . ?
C65 C66 1.568(18) . ?
C68 C69 1.3900 . ?
C68 C73 1.3900 . ?
C68 C67 1.530(18) . ?
C69 C70 1.3900 . ?
C70 C71 1.3900 . ?
C70 C78 1.445(15) . ?
C71 C72 1.3900 . ?
C72 C73 1.3900 . ?
C72 C74 1.484(19) . ?
C74 C76 1.543(14) . ?
C74 C75 1.545(16) . ?
C74 C77 1.548(17) . ?
C78 C79 1.155(15) . ?
C79 C80 1.433(14) . ?
C80 C81 1.3900 . ?
C80 C84 1.3900 . ?
C81 C82 1.3900 . ?
C82 N8 1.3900 . ?
N8 C83 1.3900 . ?
C83 C84 1.3900 . ?
C86 C87 1.3900 . ?
C86 C91 1.3900 . ?
C86 C85 1.56(2) . ?
C87 C88 1.3900 . ?
C88 C89 1.3900 . ?
C89 C90 1.3900 . ?
C90 C91 1.3900 . ?
C92 C93 1.344(19) 2_656 ?
C92 C93 1.344(19) . ?
C92 C96 1.47(2) . ?
C93 C94 1.416(15) . ?
C94 C95 1.349(18) . ?
C95 C94 1.349(18) 2_656 ?
