#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:35:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180146 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/43/7104340.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_7104340
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            'C96 H96 N8 O4 Zn2'
_chemical_formula_weight         1556.55
_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                 92.096(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4846(14)
_cell_length_b                   25.908(3)
_cell_length_c                   22.624(2)
_cell_measurement_reflns_used    22741
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.38
_cell_volume                     8484.6(14)
_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      273(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  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22741
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    0.621
_exptl_absorpt_correction_T_max  0.657
_exptl_absorpt_correction_T_min  0.510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3280
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.09(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         14483
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.0673
_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)+(0.0782P)²+6.6875P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1588
_refine_ls_wR_factor_ref         0.1863
_reflns_number_gt                8812
_reflns_number_total             14483
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b901574d.txt
_cod_data_source_block           1b.Benzene
_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               7104340
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 0.64629(7) 0.24201(3) 0.17385(4) 0.0713(3) Uani 1 1 d . . .
Zn2 Zn 0.64557(7) -0.11440(3) 0.67410(4) 0.0686(3) Uani 1 1 d . . .
O1 O 0.5589(5) 0.2955(3) 0.1391(3) 0.0875(19) Uani 1 1 d . . .
O2 O 0.5630(4) 0.2128(2) 0.2314(2) 0.0814(18) Uani 1 1 d . . .
O3 O 0.5616(5) -0.0804(3) 0.7289(3) 0.0866(19) Uani 1 1 d . . .
O4 O 0.5582(4) -0.1687(2) 0.6435(3) 0.0843(19) Uani 1 1 d . . .
N2 N 0.7568(5) 0.2052(3) 0.2203(3) 0.0714(19) Uani 1 1 d D . .
N3 N 0.7544(5) 0.2945(3) 0.1623(3) 0.075(2) Uani 1 1 d D . .
N6 N 0.7526(5) -0.1623(3) 0.6492(3) 0.076(2) Uani 1 1 d D . .
N7 N 0.7553(5) -0.0873(3) 0.7295(3) 0.0719(19) Uani 1 1 d D . .
N1 N 0.6396(4) -0.0601(2) 0.60421(18) 0.076(2) Uani 1 1 d G . .
C1 C 0.6466(5) -0.0073(2) 0.61420(18) 0.106(4) Uani 1 1 d G . .
H1A H 0.6550 0.0052 0.6526 0.128 Uiso 1 1 calc R . .
C2 C 0.6411(6) 0.02692(17) 0.5669(3) 0.113(4) Uani 1 1 d G . .
H2A H 0.6459 0.0623 0.5735 0.135 Uiso 1 1 calc R . .
C3 C 0.6286(5) 0.0083(2) 0.5095(2) 0.067(2) Uani 1 1 d G . .
C4 C 0.6216(5) -0.0445(2) 0.49951(17) 0.112(4) Uani 1 1 d G . .
H4A H 0.6132 -0.0570 0.4611 0.135 Uiso 1 1 calc R . .
C5 C 0.6271(5) -0.07871(17) 0.5469(2) 0.093(3) Uani 1 1 d G . .
H5A H 0.6223 -0.1140 0.5402 0.112 Uiso 1 1 calc R . .
C6 C 0.6192(8) 0.0441(4) 0.4603(4) 0.089(3) Uani 1 1 d . . .
C7 C 0.6098(8) 0.0708(4) 0.4178(4) 0.092(3) Uani 1 1 d . . .
C8 C 0.5988(5) 0.10697(18) 0.3660(2) 0.072(2) Uani 1 1 d G . .
C9 C 0.5107(4) 0.1231(2) 0.3480(3) 0.085(3) Uani 1 1 d G . .
H9A H 0.4594 0.1106 0.3670 0.102 Uiso 1 1 calc R . .
C10 C 0.4992(3) 0.1580(2) 0.3017(3) 0.084(3) Uani 1 1 d G . .
C11 C 0.5758(4) 0.1767(2) 0.2733(2) 0.066(2) Uani 1 1 d G . .
C12 C 0.6640(3) 0.1606(2) 0.2913(2) 0.075(3) Uani 1 1 d G . .
C13 C 0.6754(3) 0.1257(2) 0.3377(2) 0.076(3) Uani 1 1 d G . .
H13A H 0.7344 0.1149 0.3497 0.091 Uiso 1 1 calc R . .
C14 C 0.3996(7) 0.1732(4) 0.2803(4) 0.081(3) Uani 1 1 d D . .
C15 C 0.3894(7) 0.2320(4) 0.2936(5) 0.105(3) Uani 1 1 d D . .
H15A H 0.4325 0.2512 0.2711 0.158 Uiso 1 1 calc R . .
H15B H 0.4016 0.2381 0.3350 0.158 Uiso 1 1 calc R . .
H15C H 0.3276 0.2429 0.2830 0.158 Uiso 1 1 calc R . .
C16 C 0.3815(7) 0.1616(5) 0.2141(5) 0.107(3) Uani 1 1 d . . .
H16A H 0.3870 0.1251 0.2074 0.161 Uiso 1 1 calc R . .
H16B H 0.4259 0.1796 0.1914 0.161 Uiso 1 1 calc R . .
H16C H 0.3204 0.1728 0.2024 0.161 Uiso 1 1 calc R . .
C17 C 0.3249(8) 0.1440(5) 0.3160(5) 0.118(4) Uani 1 1 d . . .
H17A H 0.3288 0.1076 0.3083 0.177 Uiso 1 1 calc R . .
H17B H 0.2645 0.1562 0.3039 0.177 Uiso 1 1 calc R . .
H17C H 0.3355 0.1502 0.3575 0.177 Uiso 1 1 calc R . .
C18 C 0.7507(6) 0.1750(3) 0.2647(3) 0.062(2) Uani 1 1 d D . .
H18A H 0.8051 0.1613 0.2811 0.074 Uiso 1 1 calc R . .
C19 C 0.8443(5) 0.2193(3) 0.1958(3) 0.074(2) Uani 1 1 d . . .
H19A H 0.8431 0.2053 0.1555 0.089 Uiso 1 1 calc R . .
C20 C 0.9308(7) 0.2003(4) 0.2247(4) 0.087(3) Uani 1 1 d . . .
H20A H 0.9294 0.1629 0.2261 0.105 Uiso 1 1 calc R . .
H20B H 0.9354 0.2130 0.2650 0.105 Uiso 1 1 calc R . .
C21 C 1.0165(6) 0.2178(3) 0.1915(4) 0.096(3) Uani 1 1 d . . .
H21A H 1.0719 0.2076 0.2139 0.115 Uiso 1 1 calc R . .
H21B H 1.0169 0.2007 0.1534 0.115 Uiso 1 1 calc R . .
C22 C 1.0170(7) 0.2757(4) 0.1825(5) 0.113(4) Uani 1 1 d . . .
H22A H 1.0675 0.2966 0.1923 0.135 Uiso 1 1 calc R . .
C23 C 0.9271(7) 0.2961(4) 0.1558(5) 0.093(3) Uani 1 1 d . . .
H23A H 0.9205 0.2845 0.1151 0.111 Uiso 1 1 calc R . .
H23B H 0.9292 0.3335 0.1555 0.111 Uiso 1 1 calc R . .
C24 C 0.8440(5) 0.2787(3) 0.1890(3) 0.074(2) Uani 1 1 d . . .
H24A H 0.8492 0.2937 0.2287 0.088 Uiso 1 1 calc R . .
C25 C 0.7445(7) 0.3394(4) 0.1406(4) 0.078(3) Uani 1 1 d D . .
H25A H 0.7978 0.3593 0.1390 0.093 Uiso 1 1 calc R . .
C26 C 0.6590(4) 0.3635(2) 0.1179(3) 0.074(3) Uani 1 1 d G . .
C27 C 0.5707(5) 0.3431(2) 0.1212(2) 0.066(2) Uani 1 1 d G . .
C28 C 0.4944(4) 0.3723(3) 0.1028(3) 0.077(3) Uani 1 1 d G . .
C29 C 0.5065(5) 0.4219(3) 0.0811(3) 0.085(3) Uani 1 1 d G . .
H29A H 0.4555 0.4414 0.0688 0.102 Uiso 1 1 calc R . .
C30 C 0.5949(6) 0.44235(19) 0.0778(3) 0.094(3) Uani 1 1 d G . .
C31 C 0.6712(4) 0.4132(3) 0.0962(3) 0.093(3) Uani 1 1 d G . .
H31A H 0.7303 0.4268 0.0940 0.112 Uiso 1 1 calc R . .
C32 C 0.3935(7) 0.3508(4) 0.0986(4) 0.085(3) Uani 1 1 d . . .
C33 C 0.3864(9) 0.3078(5) 0.0522(5) 0.116(4) Uani 1 1 d . . .
H33A H 0.4039 0.3212 0.0146 0.175 Uiso 1 1 calc R . .
H33B H 0.3240 0.2954 0.0490 0.175 Uiso 1 1 calc R . .
H33C H 0.4269 0.2800 0.0638 0.175 Uiso 1 1 calc R . .
C34 C 0.3222(7) 0.3918(6) 0.0813(5) 0.133(5) Uani 1 1 d . . .
H34A H 0.3389 0.4080 0.0450 0.199 Uiso 1 1 calc R . .
H34B H 0.3204 0.4174 0.1120 0.199 Uiso 1 1 calc R . .
H34C H 0.2625 0.3761 0.0761 0.199 Uiso 1 1 calc R . .
C35 C 0.3650(8) 0.3261(6) 0.1574(5) 0.125(4) Uani 1 1 d . . .
H35A H 0.3029 0.3134 0.1530 0.187 Uiso 1 1 calc R . .
H35B H 0.3684 0.3516 0.1882 0.187 Uiso 1 1 calc R . .
H35C H 0.4060 0.2981 0.1674 0.187 Uiso 1 1 calc R . .
C36 C 0.6075(8) 0.4954(6) 0.0575(5) 0.100(4) Uani 1 1 d . . .
C37 C 0.6173(9) 0.5416(6) 0.0418(5) 0.112(4) Uani 1 1 d . . .
C38 C 0.6312(9) 0.5945(4) 0.0291(9) 0.349(10) Uani 1 1 d G . .
C39 C 0.6074(10) 0.6078(5) -0.0290(8) 0.349(10) Uani 1 1 d G . .
H39A H 0.5903 0.5822 -0.0562 0.419 Uiso 1 1 calc R . .
C40 C 0.6092(9) 0.6592(6) -0.0466(6) 0.349(10) Uani 1 1 d G . .
H40A H 0.5932 0.6680 -0.0854 0.419 Uiso 1 1 calc R . .
N4 N 0.6347(8) 0.6973(4) -0.0060(8) 0.349(10) Uani 1 1 d G . .
C41 C 0.6585(10) 0.6841(6) 0.0521(7) 0.349(10) Uani 1 1 d G . .
H41A H 0.6755 0.7096 0.0793 0.419 Uiso 1 1 calc R . .
C42 C 0.6567(9) 0.6327(7) 0.0697(6) 0.349(10) Uani 1 1 d G . .
H42A H 0.6726 0.6238 0.1086 0.419 Uiso 1 1 calc R . .
N5 N 0.6445(7) -0.5697(3) 0.4902(7) 0.38(2) Uani 1 1 d G . .
C43 C 0.6640(8) -0.5565(2) 0.5488(6) 0.47(3) Uani 1 1 d G . .
H43A H 0.6817 -0.5818 0.5761 0.560 Uiso 1 1 calc R . .
C44 C 0.6569(7) -0.5054(3) 0.5668(4) 0.265(12) Uani 1 1 d G . .
H44A H 0.6699 -0.4965 0.6060 0.318 Uiso 1 1 calc R . .
C45 C 0.6304(5) -0.4675(3) 0.5261(3) 0.108(3) Uani 1 1 d G . .
C46 C 0.6109(6) -0.4808(4) 0.4674(4) 0.356(17) Uani 1 1 d G . .
H46A H 0.5932 -0.4555 0.4401 0.427 Uiso 1 1 calc R . .
C47 C 0.6180(6) -0.5319(5) 0.4494(5) 0.46(3) Uani 1 1 d G . .
H47A H 0.6050 -0.5408 0.4102 0.554 Uiso 1 1 calc R . .
C48 C 0.6252(8) -0.4132(5) 0.5438(5) 0.099(4) Uani 1 1 d . . .
C49 C 0.6131(8) -0.3699(4) 0.5561(5) 0.092(3) Uani 1 1 d . . .
C50 C 0.5975(5) -0.31613(17) 0.5776(2) 0.078(3) Uani 1 1 d G . .
C51 C 0.5091(4) -0.2959(2) 0.5815(3) 0.082(3) Uani 1 1 d G . .
H51A H 0.4580 -0.3157 0.5701 0.099 Uiso 1 1 calc R . .
C52 C 0.4971(3) -0.2460(3) 0.6025(2) 0.076(3) Uani 1 1 d GD . .
C53 C 0.5735(4) -0.21633(18) 0.6195(2) 0.077(3) Uani 1 1 d G . .
C54 C 0.6620(3) -0.2366(2) 0.6156(2) 0.064(2) Uani 1 1 d G . .
C55 C 0.6739(3) -0.2865(2) 0.5947(3) 0.069(2) Uani 1 1 d G . .
H55A H 0.7331 -0.3001 0.5921 0.082 Uiso 1 1 calc R . .
C56 C 0.3971(7) -0.2239(4) 0.6032(4) 0.085(3) Uani 1 1 d D . .
C57 C 0.3692(8) -0.2085(5) 0.6662(5) 0.115(4) Uani 1 1 d . . .
H57A H 0.3713 -0.2384 0.6913 0.173 Uiso 1 1 calc R . .
H57B H 0.3077 -0.1946 0.6646 0.173 Uiso 1 1 calc R . .
H57C H 0.4114 -0.1829 0.6818 0.173 Uiso 1 1 calc R . .
C58 C 0.3227(8) -0.2634(5) 0.5809(5) 0.117(4) Uani 1 1 d . . .
H58A H 0.3206 -0.2917 0.6081 0.175 Uiso 1 1 calc R . .
H58B H 0.3383 -0.2759 0.5426 0.175 Uiso 1 1 calc R . .
H58C H 0.2635 -0.2468 0.5782 0.175 Uiso 1 1 calc R . .
C59 C 0.3935(9) -0.1789(5) 0.5586(6) 0.125(4) Uani 1 1 d . . .
H59A H 0.4381 -0.1532 0.5705 0.188 Uiso 1 1 calc R . .
H59B H 0.3328 -0.1639 0.5574 0.188 Uiso 1 1 calc R . .
H59C H 0.4072 -0.1916 0.5200 0.188 Uiso 1 1 calc R . .
C60 C 0.7472(7) -0.2082(4) 0.6296(3) 0.071(2) Uani 1 1 d D . .
H60A H 0.8025 -0.2253 0.6236 0.085 Uiso 1 1 calc R . .
C61 C 0.8436(5) -0.1360(3) 0.6593(3) 0.076(2) Uani 1 1 d . . .
H61A H 0.8443 -0.1071 0.6313 0.092 Uiso 1 1 calc R . .
C62 C 0.9306(7) -0.1673(5) 0.6489(5) 0.099(3) Uani 1 1 d . . .
H62A H 0.9279 -0.1814 0.6091 0.118 Uiso 1 1 calc R . .
H62B H 0.9348 -0.1958 0.6766 0.118 Uiso 1 1 calc R . .
C63 C 1.0153(8) -0.1327(4) 0.6570(5) 0.105(3) Uani 1 1 d . . .
H63A H 1.0708 -0.1527 0.6510 0.126 Uiso 1 1 calc R . .
H63B H 1.0125 -0.1051 0.6281 0.126 Uiso 1 1 calc R . .
C64 C 1.0185(6) -0.1103(4) 0.7186(4) 0.104(3) Uani 1 1 d . . .
H64A H 1.0718 -0.0878 0.7231 0.125 Uiso 1 1 calc R . .
H64B H 1.0261 -0.1381 0.7471 0.125 Uiso 1 1 calc R . .
C65 C 0.9310(6) -0.0794(4) 0.7325(4) 0.086(3) Uani 1 1 d . . .
H65A H 0.9341 -0.0686 0.7736 0.104 Uiso 1 1 calc R . .
H65B H 0.9274 -0.0487 0.7080 0.104 Uiso 1 1 calc R . .
C66 C 0.8460(5) -0.1121(3) 0.7210(3) 0.0726(19) Uani 1 1 d . . .
H66A H 0.8504 -0.1408 0.7491 0.087 Uiso 1 1 calc R . .
C67 C 0.7467(7) -0.0533(4) 0.7699(4) 0.084(3) Uani 1 1 d D . .
H67A H 0.8014 -0.0429 0.7890 0.101 Uiso 1 1 calc R . .
C68 C 0.6640(4) -0.0289(2) 0.7901(2) 0.062(2) Uani 1 1 d G . .
C69 C 0.5763(4) -0.0435(2) 0.7695(2) 0.079(3) Uani 1 1 d G . .
C70 C 0.4986(3) -0.0222(2) 0.7944(3) 0.071(2) Uani 1 1 d G . .
C71 C 0.5087(4) 0.0136(2) 0.8399(3) 0.077(2) Uani 1 1 d G . .
H71A H 0.4568 0.0278 0.8565 0.093 Uiso 1 1 calc R . .
C72 C 0.5965(5) 0.02818(19) 0.8605(2) 0.083(3) Uani 1 1 d G . .
C73 C 0.6741(4) 0.0069(2) 0.8356(2) 0.074(3) Uani 1 1 d G . .
H73A H 0.7329 0.0167 0.8494 0.089 Uiso 1 1 calc R . .
C74 C 0.3986(8) -0.0365(4) 0.7731(4) 0.099(3) Uani 1 1 d D . .
C75 C 0.3780(8) -0.0946(4) 0.7863(5) 0.118(4) Uani 1 1 d D . .
H75A H 0.3162 -0.1027 0.7727 0.177 Uiso 1 1 calc R . .
H75B H 0.3844 -0.1006 0.8281 0.177 Uiso 1 1 calc R . .
H75C H 0.4209 -0.1159 0.7661 0.177 Uiso 1 1 calc R . .
C76 C 0.3880(10) -0.0274(6) 0.7067(5) 0.144(5) Uani 1 1 d D . .
H76A H 0.3266 -0.0365 0.6933 0.216 Uiso 1 1 calc R . .
H76B H 0.4319 -0.0482 0.6867 0.216 Uiso 1 1 calc R . .
H76C H 0.3989 0.0084 0.6984 0.216 Uiso 1 1 calc R . .
C77 C 0.3254(8) -0.0045(5) 0.8049(6) 0.151(6) Uani 1 1 d D . .
H77A H 0.2648 -0.0147 0.7908 0.226 Uiso 1 1 calc R . .
H77B H 0.3344 0.0315 0.7969 0.226 Uiso 1 1 calc R . .
H77C H 0.3315 -0.0104 0.8467 0.226 Uiso 1 1 calc R . .
C78 C 0.6106(7) 0.0608(4) 0.9118(4) 0.079(3) Uani 1 1 d . . .
C79 C 0.6169(7) 0.0900(4) 0.9522(4) 0.083(3) Uani 1 1 d . . .
C80 C 0.6258(5) 0.1259(2) 1.0033(2) 0.078(3) Uani 1 1 d G . .
C81 C 0.6418(6) 0.10512(16) 1.0594(3) 0.092(3) Uani 1 1 d G . .
H81A H 0.6480 0.0696 1.0641 0.111 Uiso 1 1 calc R . .
C82 C 0.6488(5) 0.1374(2) 1.10838(19) 0.101(4) Uani 1 1 d G . .
H82A H 0.6595 0.1235 1.1459 0.121 Uiso 1 1 calc R . .
N8 N 0.6396(5) 0.19050(19) 1.1013(2) 0.073(2) Uani 1 1 d G . .
C83 C 0.6236(6) 0.21125(17) 1.0452(3) 0.127(5) Uani 1 1 d G . .
H83A H 0.6175 0.2468 1.0405 0.152 Uiso 1 1 calc R . .
C84 C 0.6167(6) 0.1789(2) 0.99620(18) 0.115(4) Uani 1 1 d G . .
H84A H 0.6059 0.1928 0.9587 0.138 Uiso 1 1 calc R . .
C85 C 0.1006(5) 0.0763(3) 0.2395(4) 0.153(5) Uiso 1 1 d G . .
H85A H 0.1601 0.0848 0.2287 0.184 Uiso 1 1 calc R . .
C86 C 0.0385(5) 0.0552(3) 0.1979(3) 0.125(3) Uiso 1 1 d G . .
H86A H 0.0564 0.0496 0.1593 0.150 Uiso 1 1 calc R . .
C87 C -0.0504(5) 0.0425(3) 0.2139(3) 0.128(3) Uiso 1 1 d G . .
H87A H -0.0920 0.0283 0.1861 0.154 Uiso 1 1 calc R . .
C88 C -0.0771(5) 0.0508(3) 0.2715(3) 0.103(3) Uiso 1 1 d G . .
H88A H -0.1366 0.0423 0.2822 0.124 Uiso 1 1 calc R . .
C89 C -0.0150(6) 0.0719(3) 0.3131(3) 0.131(4) Uiso 1 1 d G . .
H89A H -0.0328 0.0775 0.3516 0.158 Uiso 1 1 calc R . .
C90 C 0.0739(6) 0.0846(3) 0.2971(4) 0.157(5) Uiso 1 1 d G . .
H90A H 0.1155 0.0987 0.3249 0.188 Uiso 1 1 calc R . .
C91 C 0.5000 0.1886(8) 0.5000 0.146(7) Uiso 1 2 d SD . .
H91A H 0.5000 0.1528 0.5000 0.175 Uiso 1 2 calc SR . .
C92 C 0.5780(10) 0.2176(6) 0.5034(6) 0.172(5) Uiso 1 1 d D . .
H92A H 0.6347 0.2007 0.5051 0.207 Uiso 1 1 calc R . .
C93 C 0.5774(10) 0.2698(5) 0.5045(5) 0.147(5) Uiso 1 1 d D . .
H93A H 0.6335 0.2871 0.5085 0.177 Uiso 1 1 calc R . .
C94 C 0.5000 0.2977(8) 0.5000 0.148(6) Uiso 1 2 d SD . .
H94A H 0.5000 0.3336 0.5000 0.178 Uiso 1 2 calc SR . .
C95 C 0.5000 0.8477(11) 1.0000 0.221(12) Uiso 1 2 d SD . .
H95A H 0.5000 0.8118 1.0000 0.265 Uiso 1 2 calc SR . .
C96 C 0.5789(13) 0.8749(6) 1.0002(6) 0.197(7) Uiso 1 1 d D . .
H96A H 0.6345 0.8569 1.0018 0.236 Uiso 1 1 calc R . .
C97 C 0.5818(11) 0.9263(6) 0.9982(6) 0.174(6) Uiso 1 1 d D . .
H97A H 0.6373 0.9441 0.9957 0.209 Uiso 1 1 calc R . .
C98 C 0.5000 0.9510(12) 1.0000 0.219(12) Uiso 1 2 d SD . .
H98A H 0.5000 0.9869 1.0000 0.263 Uiso 1 2 calc SR . .
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
O2 Zn1 O1 97.6(3) . . ?
O2 Zn1 N3 144.4(3) . . ?
O1 Zn1 N3 88.1(3) . . ?
O2 Zn1 N2 88.2(3) . . ?
O1 Zn1 N2 163.5(3) . . ?
N3 Zn1 N2 78.4(3) . . ?
O2 Zn1 N8 105(2) . 1_554 ?
O1 Zn1 N8 97(2) . 1_554 ?
N3 Zn1 N8 109(2) . 1_554 ?
N2 Zn1 N8 97(2) . 1_554 ?
O3 Zn2 O4 97.7(3) . . ?
O3 Zn2 N6 156.7(3) . . ?
O4 Zn2 N6 87.4(3) . . ?
O3 Zn2 N7 86.9(3) . . ?
O4 Zn2 N7 153.4(3) . . ?
N6 Zn2 N7 78.9(3) . . ?
O3 Zn2 N1 99.4(2) . . ?
O4 Zn2 N1 101.6(2) . . ?
N6 Zn2 N1 101.8(3) . . ?
N7 Zn2 N1 103.4(3) . . ?
C27 O1 Zn1 132.8(5) . . ?
C11 O2 Zn1 131.8(5) . . ?
C69 O3 Zn2 131.6(5) . . ?
C53 O4 Zn2 131.4(5) . . ?
C18 N2 C19 122.8(7) . . ?
C18 N2 Zn1 126.5(6) . . ?
C19 N2 Zn1 110.7(5) . . ?
C25 N3 C24 120.0(8) . . ?
C25 N3 Zn1 124.7(7) . . ?
C24 N3 Zn1 114.8(5) . . ?
C60 N6 C61 121.5(8) . . ?
C60 N6 Zn2 128.0(7) . . ?
C61 N6 Zn2 110.5(5) . . ?
C67 N7 C66 120.1(8) . . ?
C67 N7 Zn2 124.3(7) . . ?
C66 N7 Zn2 115.6(5) . . ?
C1 N1 C5 120.0 . . ?
C1 N1 Zn2 122.2(3) . . ?
C5 N1 Zn2 117.8(3) . . ?
C2 C1 N1 120.0 . . ?
C3 C2 C1 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 C6 120.0(6) . . ?
C4 C3 C6 120.0(6) . . ?
C3 C4 C5 120.0 . . ?
C4 C5 N1 120.0 . . ?
C7 C6 C3 175.8(11) . . ?
C6 C7 C8 177.0(11) . . ?
C9 C8 C13 120.0 . . ?
C9 C8 C7 119.0(6) . . ?
C13 C8 C7 120.9(6) . . ?
C10 C9 C8 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 C14 118.9(5) . . ?
C11 C10 C14 121.0(5) . . ?
O2 C11 C12 121.3(5) . . ?
O2 C11 C10 118.6(5) . . ?
C12 C11 C10 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 C18 126.6(5) . . ?
C13 C12 C18 113.4(5) . . ?
C12 C13 C8 120.0 . . ?
C16 C14 C10 112.0(8) . . ?
C16 C14 C15 111.3(9) . . ?
C10 C14 C15 106.3(8) . . ?
C16 C14 C17 108.0(8) . . ?
C10 C14 C17 111.6(8) . . ?
C15 C14 C17 107.4(9) . . ?
N2 C18 C12 124.4(7) . . ?
N2 C19 C20 119.1(7) . . ?
N2 C19 C24 106.8(7) . . ?
C20 C19 C24 112.1(7) . . ?
C19 C20 C21 111.8(8) . . ?
C22 C21 C20 111.5(8) . . ?
C23 C22 C21 113.0(9) . . ?
C22 C23 C24 112.8(8) . . ?
N3 C24 C23 114.8(7) . . ?
N3 C24 C19 108.6(6) . . ?
C23 C24 C19 110.3(7) . . ?
N3 C25 C26 127.6(9) . . ?
C27 C26 C31 120.0 . . ?
C27 C26 C25 125.9(6) . . ?
C31 C26 C25 113.8(6) . . ?
O1 C27 C26 120.4(6) . . ?
O1 C27 C28 119.6(6) . . ?
C26 C27 C28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 C32 123.7(6) . . ?
C29 C28 C32 116.0(6) . . ?
C30 C29 C28 120.0 . . ?
C29 C30 C31 120.0 . . ?
C29 C30 C36 120.1(7) . . ?
C31 C30 C36 119.9(7) . . ?
C30 C31 C26 120.0 . . ?
C34 C32 C33 107.7(8) . . ?
C34 C32 C35 108.0(9) . . ?
C33 C32 C35 106.1(9) . . ?
C34 C32 C28 112.9(9) . . ?
C33 C32 C28 109.9(8) . . ?
C35 C32 C28 111.9(7) . . ?
C37 C36 C30 177.8(12) . . ?
C36 C37 C38 175.1(15) . . ?
C39 C38 C42 120.0 . . ?
C39 C38 C37 113.5(14) . . ?
C42 C38 C37 126.2(14) . . ?
C40 C39 C38 120.0 . . ?
C39 C40 N4 120.0 . . ?
C40 N4 C41 120.0 . . ?
C42 C41 N4 120.0 . . ?
C41 C42 C38 120.0 . . ?
C43 N5 C47 120.0 . . ?
C44 C43 N5 120.0 . . ?
C45 C44 C43 120.0 . . ?
C44 C45 C46 120.0 . . ?
C44 C45 C48 120.7(6) . . ?
C46 C45 C48 119.2(6) . . ?
C47 C46 C45 120.0 . . ?
C46 C47 N5 120.0 . . ?
C49 C48 C45 174.1(13) . . ?
C48 C49 C50 174.7(11) . . ?
C51 C50 C55 120.0 . . ?
C51 C50 C49 121.5(6) . . ?
C55 C50 C49 118.5(6) . . ?
C50 C51 C52 120.0 . . ?
C51 C52 C53 120.0 . . ?
C51 C52 C56 118.2(6) . . ?
C53 C52 C56 121.7(6) . . ?
O4 C53 C54 121.9(5) . . ?
O4 C53 C52 117.9(5) . . ?
C54 C53 C52 120.0 . . ?
C53 C54 C55 120.0 . . ?
C53 C54 C60 124.7(5) . . ?
C55 C54 C60 115.2(5) . . ?
C54 C55 C50 120.0 . . ?
C59 C56 C57 113.9(9) . . ?
C59 C56 C58 106.1(8) . . ?
C57 C56 C58 105.5(9) . . ?
C59 C56 C52 106.3(8) . . ?
C57 C56 C52 112.2(7) . . ?
C58 C56 C52 112.8(8) . . ?
N6 C60 C54 125.9(9) . . ?
N6 C61 C62 117.7(7) . . ?
N6 C61 C66 108.4(6) . . ?
C62 C61 C66 111.4(7) . . ?
C61 C62 C63 109.6(9) . . ?
C64 C63 C62 109.6(8) . . ?
C63 C64 C65 113.0(7) . . ?
C66 C65 C64 110.2(8) . . ?
N7 C66 C65 117.2(7) . . ?
N7 C66 C61 107.7(6) . . ?
C65 C66 C61 112.1(6) . . ?
N7 C67 C68 129.2(9) . . ?
C69 C68 C73 120.0 . . ?
C69 C68 C67 122.3(6) . . ?
C73 C68 C67 117.5(6) . . ?
O3 C69 C70 116.8(5) . . ?
O3 C69 C68 123.0(5) . . ?
C70 C69 C68 120.0 . . ?
C71 C70 C69 120.0 . . ?
C71 C70 C74 117.4(5) . . ?
C69 C70 C74 122.6(5) . . ?
C70 C71 C72 120.0 . . ?
C71 C72 C73 120.0 . . ?
C71 C72 C78 122.0(6) . . ?
C73 C72 C78 117.7(6) . . ?
C72 C73 C68 120.0 . . ?
C76 C74 C77 109.2(10) . . ?
C76 C74 C70 109.1(9) . . ?
C77 C74 C70 112.2(8) . . ?
C76 C74 C75 108.9(10) . . ?
C77 C74 C75 106.8(10) . . ?
C70 C74 C75 110.6(8) . . ?
C79 C78 C72 174.9(10) . . ?
C78 C79 C80 179.0(11) . . ?
C81 C80 C84 120.0 . . ?
C81 C80 C79 118.4(6) . . ?
C84 C80 C79 121.6(6) . . ?
C82 C81 C80 120.0 . . ?
C81 C82 N8 120.0 . . ?
C82 N8 C83 120.0 . . ?
C82 N8 Zn1 122.2(3) . 1_556 ?
C83 N8 Zn1 117.8(3) . 1_556 ?
C84 C83 N8 120.0 . . ?
C83 C84 C80 120.0 . . ?
C86 C85 C90 120.0 . . ?
C85 C86 C87 120.0 . . ?
C88 C87 C86 120.0 . . ?
C87 C88 C89 120.0 . . ?
C90 C89 C88 120.0 . . ?
C89 C90 C85 120.0 . . ?
C92 C91 C92 113(2) . 2_656 ?
C93 C92 C91 123.2(18) . . ?
C94 C93 C92 123.1(16) . . ?
C93 C94 C93 114.5(19) 2_656 . ?
C96 C95 C96 117(3) . 2_657 ?
C97 C96 C95 124(2) . . ?
C96 C97 C98 116(2) . . ?
C97 C98 C97 123(3) . 2_657 ?
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 O2 1.959(6) . ?
Zn1 O1 2.017(7) . ?
Zn1 N3 2.098(8) . ?
Zn1 N2 2.111(7) . ?
Zn1 N8 2.11(5) 1_554 ?
Zn2 O3 1.975(7) . ?
Zn2 O4 2.000(6) . ?
Zn2 N6 2.079(8) . ?
Zn2 N7 2.108(7) . ?
Zn2 N1 2.116(4) . ?
O1 C27 1.311(8) . ?
O2 C11 1.339(7) . ?
O3 C69 1.338(7) . ?
O4 C53 1.369(7) . ?
N2 C18 1.277(8) . ?
N2 C19 1.450(10) . ?
N3 C25 1.267(10) . ?
N3 C24 1.470(10) . ?
N6 C60 1.273(9) . ?
N6 C61 1.493(10) . ?
N7 C67 1.278(9) . ?
N7 C66 1.481(10) . ?
N1 C1 1.3900 . ?
N1 C5 1.3900 . ?
C1 C2 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C3 C6 1.452(11) . ?
C4 C5 1.3900 . ?
C6 C7 1.188(12) . ?
C7 C8 1.504(11) . ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C10 C14 1.555(11) . ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
C12 C18 1.462(9) . ?
C14 C16 1.540(13) . ?
C14 C15 1.562(11) . ?
C14 C17 1.568(13) . ?
C19 C20 1.476(11) . ?
C19 C24 1.546(10) . ?
C20 C21 1.541(12) . ?
C21 C22 1.515(13) . ?
C22 C23 1.510(13) . ?
C23 C24 1.512(12) . ?
C25 C26 1.463(10) . ?
C26 C27 1.3900 . ?
C26 C31 1.3900 . ?
C27 C28 1.3900 . ?
C28 C29 1.3900 . ?
C28 C32 1.563(10) . ?
C29 C30 1.3900 . ?
C30 C31 1.3900 . ?
C30 C36 1.463(15) . ?
C32 C34 1.524(14) . ?
C32 C33 1.530(14) . ?
C32 C35 1.545(14) . ?
C36 C37 1.259(16) . ?
C37 C38 1.416(18) . ?
C38 C39 1.3900 . ?
C38 C42 1.3900 . ?
C39 C40 1.3900 . ?
C40 N4 1.3900 . ?
N4 C41 1.3900 . ?
C41 C42 1.3900 . ?
N5 C43 1.3900 . ?
N5 C47 1.3900 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C45 C48 1.465(13) . ?
C46 C47 1.3900 . ?
C48 C49 1.170(13) . ?
C49 C50 1.497(12) . ?
C50 C51 1.3900 . ?
C50 C55 1.3900 . ?
C51 C52 1.3900 . ?
C52 C53 1.3900 . ?
C52 C56 1.558(10) . ?
C53 C54 1.3900 . ?
C54 C55 1.3900 . ?
C54 C60 1.461(10) . ?
C56 C59 1.540(14) . ?
C56 C57 1.548(13) . ?
C56 C58 1.556(14) . ?
C61 C62 1.524(12) . ?
C61 C66 1.529(10) . ?
C62 C63 1.525(14) . ?
C63 C64 1.509(12) . ?
C64 C65 1.541(13) . ?
C65 C66 1.508(11) . ?
C67 C68 1.442(11) . ?
C68 C69 1.3900 . ?
C68 C73 1.3900 . ?
C69 C70 1.3900 . ?
C70 C71 1.3900 . ?
C70 C74 1.554(12) . ?
C71 C72 1.3900 . ?
C72 C73 1.3900 . ?
C72 C78 1.444(10) . ?
C74 C76 1.522(12) . ?
C74 C77 1.544(12) . ?
C74 C75 1.565(12) . ?
C78 C79 1.187(12) . ?
C79 C80 1.486(11) . ?
C80 C81 1.3900 . ?
C80 C84 1.3900 . ?
C81 C82 1.3900 . ?
C82 N8 1.3900 . ?
N8 C83 1.3900 . ?
N8 Zn1 2.115(4) 1_556 ?
C83 C84 1.3900 . ?
C85 C86 1.3900 . ?
C85 C90 1.3900 . ?
C86 C87 1.3900 . ?
C87 C88 1.3900 . ?
C88 C89 1.3900 . ?
C89 C90 1.3900 . ?
C91 C92 1.355(13) . ?
C91 C92 1.355(13) 2_656 ?
C92 C93 1.354(13) . ?
C93 C94 1.334(14) . ?
C94 C93 1.334(14) 2_656 ?
C95 C96 1.342(14) . ?
C95 C96 1.342(14) 2_657 ?
C96 C97 1.332(14) . ?
C97 C98 1.349(14) . ?
C98 C97 1.349(14) 2_657 ?
