#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:52:31 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180360 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/29/7202991.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_7202991
loop_
_publ_author_name
'Du, Miao'
'Li, Cheng-Peng'
'Zhao, Xiao-Jun'
'Yu, Qian'
_publ_section_title
;
 Interplay of coordinative and supramolecular interactions in
 engineering unusual crystalline architectures of low-dimensional
 metal--pamoate complexes under co-ligand intervention
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              1011
_journal_paper_doi               10.1039/b707853f
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C39.5 H34.5 N3.5 O8.5 Zn'
_chemical_formula_weight         759.58
_chemical_name_systematic
;
?
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.159(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.913(2)
_cell_length_b                   10.4978(16)
_cell_length_c                   22.979(3)
_cell_measurement_reflns_used    2454
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      20.38
_cell_measurement_theta_min      2.34
_cell_volume                     3752.6(9)
_computing_cell_refinement       'Bruker APEX II '
_computing_data_collection       'Bruker APEX II '
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0660
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            19342
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.768642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Lamellar
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.968
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         6602
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1267P)²+2.5771P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1935
_refine_ls_wR_factor_ref         0.2192
_reflns_number_gt                4447
_reflns_number_total             6602
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b707853f.txt
_cod_data_source_block           9
_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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'None' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3752.4(10)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7202991
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_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 0.31930(4) 0.78262(5) 0.50431(2) 0.0431(2) Uani 1 1 d . . .
O1 O 0.2811(2) 0.7421(4) 0.39854(18) 0.0639(10) Uani 1 1 d . . .
O2 O 0.2986(2) 0.9308(4) 0.44107(16) 0.0619(10) Uani 1 1 d . . .
O3 O 0.2801(3) 1.1325(3) 0.37956(15) 0.0624(10) Uani 1 1 d . . .
H3 H 0.2902 1.0863 0.4090 0.094 Uiso 1 1 calc R . .
O4 O 0.1726(2) 1.4244(4) 0.17420(18) 0.0586(10) Uani 1 1 d . . .
H4 H 0.1622 1.4772 0.1473 0.10(3) Uiso 1 1 calc R . .
O5 O 0.1995(2) 1.5708(3) 0.09083(16) 0.0589(10) Uani 1 1 d . . .
O6 O 0.3322(2) 1.5940(3) 0.07558(14) 0.0464(8) Uani 1 1 d . . .
O7 O 0.1911(2) 0.7517(4) 0.50607(16) 0.0554(9) Uani 1 1 d . . .
H7A H 0.1605 0.7582 0.4709 0.083 Uiso 1 1 d R . .
H7B H 0.1919 0.8181 0.5282 0.083 Uiso 1 1 d R . .
N1 N 0.3593(3) 0.6130(4) 0.55296(18) 0.0450(10) Uani 1 1 d . . .
N2 N 0.4537(3) 0.7706(3) 0.50183(17) 0.0421(9) Uani 1 1 d . . .
C1 C 0.3125(4) 0.5367(5) 0.5800(3) 0.0592(14) Uani 1 1 d . . .
H1 H 0.2533 0.5486 0.5727 0.071 Uiso 1 1 calc R . .
C2 C 0.3490(4) 0.4397(6) 0.6188(3) 0.0735(18) Uani 1 1 d . . .
H2 H 0.3143 0.3892 0.6373 0.088 Uiso 1 1 calc R . .
C3 C 0.4347(4) 0.4191(5) 0.6292(3) 0.0655(16) Uani 1 1 d . . .
H3A H 0.4596 0.3557 0.6556 0.079 Uiso 1 1 calc R . .
C4 C 0.4854(3) 0.4936(5) 0.6003(2) 0.0487(12) Uani 1 1 d . . .
C5 C 0.5759(4) 0.4754(5) 0.6076(2) 0.0568(14) Uani 1 1 d . . .
H5 H 0.6028 0.4111 0.6325 0.068 Uiso 1 1 calc R . .
C6 C 0.6226(3) 0.5492(5) 0.5791(2) 0.0565(14) Uani 1 1 d . . .
H6 H 0.6812 0.5342 0.5838 0.068 Uiso 1 1 calc R . .
C7 C 0.5835(3) 0.6512(5) 0.5413(2) 0.0486(12) Uani 1 1 d . . .
C8 C 0.6286(4) 0.7331(6) 0.5108(3) 0.0574(14) Uani 1 1 d . . .
H8 H 0.6870 0.7206 0.5128 0.069 Uiso 1 1 calc R . .
C9 C 0.5870(4) 0.8305(6) 0.4783(3) 0.0631(15) Uani 1 1 d . . .
H9 H 0.6171 0.8868 0.4589 0.076 Uiso 1 1 calc R . .
C10 C 0.4992(4) 0.8461(5) 0.4740(2) 0.0564(14) Uani 1 1 d . . .
H10 H 0.4713 0.9122 0.4508 0.068 Uiso 1 1 calc R . .
C11 C 0.4958(3) 0.6732(4) 0.5344(2) 0.0402(11) Uani 1 1 d . . .
C12 C 0.4455(3) 0.5908(4) 0.5640(2) 0.0404(11) Uani 1 1 d . . .
C13 C 0.2795(3) 0.8599(5) 0.3945(3) 0.0539(13) Uani 1 1 d . . .
C14 C 0.2534(3) 0.9248(5) 0.3350(2) 0.0451(11) Uani 1 1 d . . .
C15 C 0.2528(3) 1.0605(5) 0.3301(2) 0.0458(12) Uani 1 1 d . . .
C16 C 0.2273(3) 1.1215(5) 0.2756(2) 0.0441(11) Uani 1 1 d . . .
C17 C 0.1937(3) 1.0461(5) 0.2248(2) 0.0442(11) Uani 1 1 d . . .
C18 C 0.1529(3) 1.1015(6) 0.1695(2) 0.0527(13) Uani 1 1 d . . .
H18 H 0.1510 1.1896 0.1652 0.063 Uiso 1 1 calc R . .
C19 C 0.1165(4) 1.0249(7) 0.1225(2) 0.0655(16) Uani 1 1 d . . .
H19 H 0.0891 1.0623 0.0868 0.079 Uiso 1 1 calc R . .
C20 C 0.1194(4) 0.8929(7) 0.1268(3) 0.0698(17) Uani 1 1 d . . .
H20 H 0.0941 0.8431 0.0943 0.084 Uiso 1 1 calc R . .
C21 C 0.1587(4) 0.8373(6) 0.1779(3) 0.0663(16) Uani 1 1 d . . .
H21 H 0.1624 0.7489 0.1798 0.080 Uiso 1 1 calc R . .
C22 C 0.1948(3) 0.9106(5) 0.2293(2) 0.0487(12) Uani 1 1 d . . .
C23 C 0.2268(3) 0.8539(5) 0.2845(2) 0.0484(12) Uani 1 1 d . . .
H23 H 0.2301 0.7656 0.2870 0.058 Uiso 1 1 calc R . .
C24 C 0.2313(3) 1.2667(5) 0.2733(2) 0.0478(12) Uani 1 1 d . . .
H24A H 0.2483 1.2981 0.3138 0.057 Uiso 1 1 calc R . .
H24B H 0.1738 1.2982 0.2573 0.057 Uiso 1 1 calc R . .
C25 C 0.2920(3) 1.3251(4) 0.2366(2) 0.0413(11) Uani 1 1 d . . .
C26 C 0.2595(3) 1.4019(4) 0.1889(2) 0.0436(11) Uani 1 1 d . . .
C27 C 0.3135(3) 1.4594(4) 0.1538(2) 0.0400(11) Uani 1 1 d . . .
C28 C 0.2791(3) 1.5474(4) 0.1036(2) 0.0416(11) Uani 1 1 d . . .
C29 C 0.4003(3) 1.4369(4) 0.1693(2) 0.0435(11) Uani 1 1 d . . .
H29 H 0.4358 1.4717 0.1461 0.052 Uiso 1 1 calc R . .
C30 C 0.4370(3) 1.3638(4) 0.2186(2) 0.0430(11) Uani 1 1 d . . .
C31 C 0.5271(3) 1.3476(5) 0.2355(3) 0.0570(14) Uani 1 1 d . . .
H31 H 0.5625 1.3834 0.2125 0.068 Uiso 1 1 calc R . .
C32 C 0.5624(4) 1.2800(5) 0.2852(3) 0.0639(16) Uani 1 1 d . . .
H32 H 0.6217 1.2694 0.2959 0.077 Uiso 1 1 calc R . .
C33 C 0.5100(4) 1.2271(5) 0.3198(3) 0.0570(14) Uani 1 1 d . . .
H33 H 0.5349 1.1828 0.3542 0.068 Uiso 1 1 calc R . .
C34 C 0.4225(3) 1.2382(5) 0.3046(2) 0.0487(12) Uani 1 1 d . . .
H34 H 0.3891 1.2001 0.3284 0.058 Uiso 1 1 calc R . .
C35 C 0.3819(3) 1.3065(4) 0.2534(2) 0.0411(11) Uani 1 1 d . . .
C36 C 0.0989(14) 0.186(2) 0.5048(6) 0.177(10) Uani 0.50 1 d PDU . .
H36A H 0.1149 0.2690 0.5209 0.266 Uiso 0.50 1 calc PR . .
H36B H 0.1428 0.1257 0.5214 0.266 Uiso 0.50 1 calc PR . .
H36C H 0.0455 0.1611 0.5147 0.266 Uiso 0.50 1 calc PR . .
C37 C 0.0467(9) 0.0874(13) 0.4094(8) 0.112(6) Uani 0.50 1 d PD . .
H37A H 0.0282 0.1142 0.3687 0.168 Uiso 0.50 1 calc PR . .
H37B H -0.0024 0.0625 0.4248 0.168 Uiso 0.50 1 calc PR . .
H37C H 0.0852 0.0164 0.4113 0.168 Uiso 0.50 1 calc PR . .
C38 C 0.1219(7) 0.2910(10) 0.4172(6) 0.086(5) Uani 0.50 1 d PD . .
H38 H 0.1145 0.2894 0.3760 0.103 Uiso 0.50 1 calc PR . .
N3 N 0.0893(4) 0.1889(7) 0.4435(4) 0.045(2) Uani 0.50 1 d PD . .
O8 O 0.1575(6) 0.3783(9) 0.4418(6) 0.114(4) Uani 0.50 1 d PD . .
C39 C 0.9847(6) 0.2620(9) 0.2149(5) 0.133(3) Uani 1 1 d DU . .
H39A H 0.9982 0.3273 0.1891 0.200 Uiso 1 1 calc R . .
H39B H 1.0369 0.2282 0.2385 0.200 Uiso 1 1 calc R . .
H39C H 0.9503 0.2975 0.2405 0.200 Uiso 1 1 calc R . .
C40 C 0.9253(7) 0.0547(10) 0.2123(5) 0.182(5) Uani 1 1 d DU . .
H40A H 0.8832 0.0011 0.1878 0.273 Uiso 1 1 calc R . .
H40B H 0.9051 0.0794 0.2472 0.273 Uiso 1 1 calc R . .
H40C H 0.9784 0.0090 0.2238 0.273 Uiso 1 1 calc R . .
C41 C 0.9102(5) 0.1763(8) 0.1214(3) 0.096(2) Uani 1 1 d D . .
H41 H 0.8795 0.1101 0.0998 0.115 Uiso 1 1 calc R . .
N4 N 0.9384(3) 0.1632(5) 0.1802(2) 0.0706(14) Uani 1 1 d D . .
O9 O 0.9240(3) 0.2735(5) 0.0951(2) 0.0904(15) Uani 1 1 d D . .
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
O6 Zn1 O7 90.97(14) 4_586 . ?
O6 Zn1 O2 93.37(15) 4_586 . ?
O7 Zn1 O2 96.73(15) . . ?
O6 Zn1 N1 98.02(14) 4_586 . ?
O7 Zn1 N1 92.60(15) . . ?
O2 Zn1 N1 165.14(15) . . ?
O6 Zn1 N2 97.11(14) 4_586 . ?
O7 Zn1 N2 167.65(15) . . ?
O2 Zn1 N2 92.11(15) . . ?
N1 Zn1 N2 77.07(14) . . ?
O6 Zn1 O1 150.54(13) 4_586 . ?
O7 Zn1 O1 87.25(14) . . ?
O2 Zn1 O1 57.74(14) . . ?
N1 Zn1 O1 111.44(14) . . ?
N2 Zn1 O1 90.22(14) . . ?
O6 Zn1 C13 122.52(16) 4_586 . ?
O7 Zn1 C13 91.62(15) . . ?
O2 Zn1 C13 29.42(16) . . ?
N1 Zn1 C13 139.14(17) . . ?
N2 Zn1 C13 91.87(15) . . ?
O1 Zn1 C13 28.33(15) . . ?
C13 O1 Zn1 84.1(3) . . ?
C13 O2 Zn1 97.0(3) . . ?
C15 O3 H3 109.5 . . ?
C26 O4 H4 109.5 . . ?
C28 O6 Zn1 132.9(3) . 4_585 ?
Zn1 O7 H7A 109.5 . . ?
Zn1 O7 H7B 89.5 . . ?
H7A O7 H7B 115.5 . . ?
C1 N1 C12 116.7(4) . . ?
C1 N1 Zn1 127.8(3) . . ?
C12 N1 Zn1 114.8(3) . . ?
C10 N2 C11 117.4(5) . . ?
C10 N2 Zn1 128.6(4) . . ?
C11 N2 Zn1 114.0(3) . . ?
N1 C1 C2 122.6(5) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C2 C1 119.9(5) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 119.4(5) . . ?
C2 C3 H3A 120.3 . . ?
C4 C3 H3A 120.3 . . ?
C12 C4 C3 117.7(5) . . ?
C12 C4 C5 119.5(5) . . ?
C3 C4 C5 122.8(5) . . ?
C6 C5 C4 121.1(5) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 121.0(5) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C11 C7 C8 116.7(5) . . ?
C11 C7 C6 119.3(5) . . ?
C8 C7 C6 124.0(5) . . ?
C9 C8 C7 119.8(5) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 119.7(5) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
N2 C10 C9 122.6(5) . . ?
N2 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
N2 C11 C7 123.7(4) . . ?
N2 C11 C12 116.9(4) . . ?
C7 C11 C12 119.4(4) . . ?
N1 C12 C4 123.7(4) . . ?
N1 C12 C11 116.5(4) . . ?
C4 C12 C11 119.7(4) . . ?
O1 C13 O2 121.1(5) . . ?
O1 C13 C14 121.1(5) . . ?
O2 C13 C14 117.8(5) . . ?
O1 C13 Zn1 67.6(3) . . ?
O2 C13 Zn1 53.5(2) . . ?
C14 C13 Zn1 170.8(4) . . ?
C23 C14 C15 118.7(5) . . ?
C23 C14 C13 120.1(5) . . ?
C15 C14 C13 121.3(5) . . ?
O3 C15 C16 118.6(4) . . ?
O3 C15 C14 119.5(4) . . ?
C16 C15 C14 121.8(5) . . ?
C15 C16 C17 118.2(4) . . ?
C15 C16 C24 119.1(4) . . ?
C17 C16 C24 122.6(4) . . ?
C16 C17 C18 121.9(5) . . ?
C16 C17 C22 120.0(4) . . ?
C18 C17 C22 117.9(5) . . ?
C19 C18 C17 120.0(6) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 121.7(6) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C21 C20 C19 119.9(6) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 121.5(6) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C23 C22 C17 119.2(5) . . ?
C23 C22 C21 121.9(5) . . ?
C17 C22 C21 118.8(5) . . ?
C14 C23 C22 121.8(5) . . ?
C14 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C16 C24 C25 117.0(4) . . ?
C16 C24 H24A 108.1 . . ?
C25 C24 H24A 108.1 . . ?
C16 C24 H24B 108.1 . . ?
C25 C24 H24B 108.1 . . ?
H24A C24 H24B 107.3 . . ?
C26 C25 C35 119.2(4) . . ?
C26 C25 C24 119.9(4) . . ?
C35 C25 C24 120.8(4) . . ?
C25 C26 O4 119.2(4) . . ?
C25 C26 C27 122.0(4) . . ?
O4 C26 C27 118.8(4) . . ?
C29 C27 C26 118.1(4) . . ?
C29 C27 C28 119.6(4) . . ?
C26 C27 C28 122.2(4) . . ?
O6 C28 O5 123.5(4) . . ?
O6 C28 C27 117.3(4) . . ?
O5 C28 C27 119.1(4) . . ?
C27 C29 C30 122.3(5) . . ?
C27 C29 H29 118.9 . . ?
C30 C29 H29 118.9 . . ?
C29 C30 C31 121.1(5) . . ?
C29 C30 C35 119.0(4) . . ?
C31 C30 C35 119.9(5) . . ?
C32 C31 C30 120.6(5) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C33 119.9(5) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C34 C33 C32 121.6(5) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C33 C34 C35 121.2(5) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 H34 119.4 . . ?
C34 C35 C25 123.8(5) . . ?
C34 C35 C30 116.8(4) . . ?
C25 C35 C30 119.4(4) . . ?
N3 C36 H36A 109.5 . . ?
N3 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N3 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N3 C37 H37A 109.5 . . ?
N3 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N3 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O8 C38 N3 126.1(13) . . ?
O8 C38 H38 117.0 . . ?
N3 C38 H38 117.0 . . ?
C38 N3 C36 119.4(14) . . ?
C38 N3 C37 121.5(11) . . ?
C36 N3 C37 119.1(15) . . ?
N4 C39 H39A 109.5 . . ?
N4 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N4 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N4 C40 H40A 109.5 . . ?
N4 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N4 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O9 C41 N4 121.7(7) . . ?
O9 C41 H41 119.2 . . ?
N4 C41 H41 119.2 . . ?
C41 N4 C40 124.1(8) . . ?
C41 N4 C39 121.1(7) . . ?
C40 N4 C39 114.8(8) . . ?
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 O6 2.064(3) 4_586 ?
Zn1 O7 2.075(3) . ?
Zn1 O2 2.107(3) . ?
Zn1 N1 2.127(4) . ?
Zn1 N2 2.156(4) . ?
Zn1 O1 2.416(4) . ?
Zn1 C13 2.600(5) . ?
O1 C13 1.240(6) . ?
O2 C13 1.287(7) . ?
O3 C15 1.359(6) . ?
O3 H3 0.8200 . ?
O4 C26 1.374(5) . ?
O4 H4 0.8200 . ?
O5 C28 1.264(6) . ?
O6 C28 1.263(5) . ?
O6 Zn1 2.064(3) 4_585 ?
O7 H7A 0.8539 . ?
O7 H7B 0.8621 . ?
N1 C1 1.332(6) . ?
N1 C12 1.362(6) . ?
N2 C10 1.324(6) . ?
N2 C11 1.358(6) . ?
C1 C2 1.397(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.352(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.389(7) . ?
C3 H3A 0.9300 . ?
C4 C12 1.385(7) . ?
C4 C5 1.428(7) . ?
C5 C6 1.336(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.435(7) . ?
C6 H6 0.9300 . ?
C7 C11 1.390(7) . ?
C7 C8 1.399(8) . ?
C8 C9 1.354(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.389(8) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.443(6) . ?
C13 C14 1.505(7) . ?
C14 C23 1.368(7) . ?
C14 C15 1.429(7) . ?
C15 C16 1.387(7) . ?
C16 C17 1.419(7) . ?
C16 C24 1.527(7) . ?
C17 C18 1.425(7) . ?
C17 C22 1.425(7) . ?
C18 C19 1.374(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.389(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.342(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.426(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.396(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.536(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.373(6) . ?
C25 C35 1.415(7) . ?
C26 C27 1.430(6) . ?
C27 C29 1.372(6) . ?
C27 C28 1.488(6) . ?
C29 C30 1.391(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.414(7) . ?
C30 C35 1.436(7) . ?
C31 C32 1.361(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.384(9) . ?
C32 H32 0.9300 . ?
C33 C34 1.366(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.413(7) . ?
C34 H34 0.9300 . ?
C36 N3 1.385(10) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 N3 1.410(9) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 O8 1.160(9) . ?
C38 N3 1.384(9) . ?
C38 H38 0.9300 . ?
C39 N4 1.416(7) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 N4 1.395(8) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 O9 1.229(7) . ?
C41 N4 1.339(7) . ?
C41 H41 0.9300 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 Zn1 O1 C13 11.5(4) 4_586 . . . ?
O7 Zn1 O1 C13 98.6(3) . . . . ?
O2 Zn1 O1 C13 -1.2(3) . . . . ?
N1 Zn1 O1 C13 -169.7(3) . . . . ?
N2 Zn1 O1 C13 -93.5(3) . . . . ?
O6 Zn1 O2 C13 -172.7(3) 4_586 . . . ?
O7 Zn1 O2 C13 -81.3(3) . . . . ?
N1 Zn1 O2 C13 47.3(7) . . . . ?
N2 Zn1 O2 C13 90.1(3) . . . . ?
O1 Zn1 O2 C13 1.1(3) . . . . ?
O6 Zn1 N1 C1 82.2(4) 4_586 . . . ?
O7 Zn1 N1 C1 -9.1(5) . . . . ?
O2 Zn1 N1 C1 -138.1(6) . . . . ?
N2 Zn1 N1 C1 177.7(5) . . . . ?
O1 Zn1 N1 C1 -97.2(4) . . . . ?
C13 Zn1 N1 C1 -104.6(5) . . . . ?
O6 Zn1 N1 C12 -88.3(3) 4_586 . . . ?
O7 Zn1 N1 C12 -179.6(3) . . . . ?
O2 Zn1 N1 C12 51.4(8) . . . . ?
N2 Zn1 N1 C12 7.2(3) . . . . ?
O1 Zn1 N1 C12 92.3(3) . . . . ?
C13 Zn1 N1 C12 84.9(4) . . . . ?
O6 Zn1 N2 C10 -86.8(4) 4_586 . . . ?
O7 Zn1 N2 C10 142.7(6) . . . . ?
O2 Zn1 N2 C10 6.9(4) . . . . ?
N1 Zn1 N2 C10 176.6(4) . . . . ?
O1 Zn1 N2 C10 64.6(4) . . . . ?
C13 Zn1 N2 C10 36.3(4) . . . . ?
O6 Zn1 N2 C11 91.9(3) 4_586 . . . ?
O7 Zn1 N2 C11 -38.6(8) . . . . ?
O2 Zn1 N2 C11 -174.4(3) . . . . ?
N1 Zn1 N2 C11 -4.7(3) . . . . ?
O1 Zn1 N2 C11 -116.7(3) . . . . ?
C13 Zn1 N2 C11 -145.0(3) . . . . ?
C12 N1 C1 C2 1.2(8) . . . . ?
Zn1 N1 C1 C2 -169.2(4) . . . . ?
N1 C1 C2 C3 -1.1(9) . . . . ?
C1 C2 C3 C4 -1.2(9) . . . . ?
C2 C3 C4 C12 3.2(8) . . . . ?
C2 C3 C4 C5 -178.0(5) . . . . ?
C12 C4 C5 C6 -1.1(8) . . . . ?
C3 C4 C5 C6 -179.9(5) . . . . ?
C4 C5 C6 C7 1.5(8) . . . . ?
C5 C6 C7 C11 0.0(7) . . . . ?
C5 C6 C7 C8 179.1(5) . . . . ?
C11 C7 C8 C9 2.2(8) . . . . ?
C6 C7 C8 C9 -176.9(5) . . . . ?
C7 C8 C9 C10 -1.9(8) . . . . ?
C11 N2 C10 C9 -1.5(7) . . . . ?
Zn1 N2 C10 C9 177.1(4) . . . . ?
C8 C9 C10 N2 1.6(8) . . . . ?
C10 N2 C11 C7 1.9(7) . . . . ?
Zn1 N2 C11 C7 -177.0(3) . . . . ?
C10 N2 C11 C12 -179.4(4) . . . . ?
Zn1 N2 C11 C12 1.8(5) . . . . ?
C8 C7 C11 N2 -2.2(7) . . . . ?
C6 C7 C11 N2 177.0(4) . . . . ?
C8 C7 C11 C12 179.1(4) . . . . ?
C6 C7 C11 C12 -1.7(7) . . . . ?
C1 N1 C12 C4 1.1(7) . . . . ?
Zn1 N1 C12 C4 172.7(4) . . . . ?
C1 N1 C12 C11 179.7(4) . . . . ?
Zn1 N1 C12 C11 -8.7(5) . . . . ?
C3 C4 C12 N1 -3.3(7) . . . . ?
C5 C4 C12 N1 177.9(4) . . . . ?
C3 C4 C12 C11 178.2(5) . . . . ?
C5 C4 C12 C11 -0.6(7) . . . . ?
N2 C11 C12 N1 4.6(6) . . . . ?
C7 C11 C12 N1 -176.6(4) . . . . ?
N2 C11 C12 C4 -176.7(4) . . . . ?
C7 C11 C12 C4 2.0(7) . . . . ?
Zn1 O1 C13 O2 1.9(5) . . . . ?
Zn1 O1 C13 C14 -176.8(4) . . . . ?
Zn1 O2 C13 O1 -2.2(5) . . . . ?
Zn1 O2 C13 C14 176.6(4) . . . . ?
O6 Zn1 C13 O1 -173.3(3) 4_586 . . . ?
O7 Zn1 C13 O1 -81.2(3) . . . . ?
O2 Zn1 C13 O1 178.0(5) . . . . ?
N1 Zn1 C13 O1 14.7(4) . . . . ?
N2 Zn1 C13 O1 87.0(3) . . . . ?
O6 Zn1 C13 O2 8.7(4) 4_586 . . . ?
O7 Zn1 C13 O2 100.9(3) . . . . ?
N1 Zn1 C13 O2 -163.3(3) . . . . ?
N2 Zn1 C13 O2 -91.0(3) . . . . ?
O1 Zn1 C13 O2 -178.0(5) . . . . ?
O2 C13 C14 C23 -175.5(4) . . . . ?
O1 C13 C14 C15 -179.1(5) . . . . ?
O2 C13 C14 C15 2.2(7) . . . . ?
C23 C14 C15 O3 -179.1(4) . . . . ?
C13 C14 C15 O3 3.2(7) . . . . ?
C23 C14 C15 C16 -1.1(7) . . . . ?
C13 C14 C15 C16 -178.8(4) . . . . ?
O3 C15 C16 C17 -176.0(4) . . . . ?
C14 C15 C16 C17 5.9(7) . . . . ?
O3 C15 C16 C24 0.3(7) . . . . ?
C14 C15 C16 C24 -177.7(4) . . . . ?
C15 C16 C17 C18 169.3(4) . . . . ?
C24 C16 C17 C18 -6.9(7) . . . . ?
C15 C16 C17 C22 -6.3(7) . . . . ?
C24 C16 C17 C22 177.5(4) . . . . ?
C16 C17 C18 C19 -175.9(5) . . . . ?
C22 C17 C18 C19 -0.2(7) . . . . ?
C17 C18 C19 C20 -1.2(8) . . . . ?
C18 C19 C20 C21 -0.1(9) . . . . ?
C19 C20 C21 C22 2.7(9) . . . . ?
C16 C17 C22 C23 2.0(7) . . . . ?
C18 C17 C22 C23 -173.8(4) . . . . ?
C16 C17 C22 C21 178.4(4) . . . . ?
C18 C17 C22 C21 2.6(7) . . . . ?
C20 C21 C22 C23 172.3(5) . . . . ?
C20 C21 C22 C17 -4.0(8) . . . . ?
C15 C14 C23 C22 -3.5(7) . . . . ?
C13 C14 C23 C22 174.2(4) . . . . ?
C17 C22 C23 C14 3.1(7) . . . . ?
C21 C22 C23 C14 -173.3(5) . . . . ?
C15 C16 C24 C25 117.5(5) . . . . ?
C17 C16 C24 C25 -66.3(6) . . . . ?
C16 C24 C25 C26 119.3(5) . . . . ?
C16 C24 C25 C35 -64.3(6) . . . . ?
C35 C25 C26 O4 -177.1(4) . . . . ?
C24 C25 C26 O4 -0.6(7) . . . . ?
C35 C25 C26 C27 2.8(7) . . . . ?
C24 C25 C26 C27 179.4(4) . . . . ?
C25 C26 C27 C29 -0.6(7) . . . . ?
O4 C26 C27 C29 179.4(4) . . . . ?
C25 C26 C27 C28 -177.3(4) . . . . ?
O4 C26 C27 C28 2.7(7) . . . . ?
Zn1 O6 C28 O5 0.5(7) 4_585 . . . ?
Zn1 O6 C28 C27 179.9(3) 4_585 . . . ?
C29 C27 C28 O6 2.8(6) . . . . ?
C26 C27 C28 O6 179.5(4) . . . . ?
C29 C27 C28 O5 -177.7(4) . . . . ?
C26 C27 C28 O5 -1.0(7) . . . . ?
C26 C27 C29 C30 -1.9(7) . . . . ?
C28 C27 C29 C30 174.9(4) . . . . ?
C27 C29 C30 C31 -176.6(4) . . . . ?
C27 C29 C30 C35 2.0(7) . . . . ?
C29 C30 C31 C32 177.4(5) . . . . ?
C35 C30 C31 C32 -1.2(7) . . . . ?
C30 C31 C32 C33 -0.3(8) . . . . ?
C31 C32 C33 C34 1.6(8) . . . . ?
C32 C33 C34 C35 -1.2(8) . . . . ?
C33 C34 C35 C25 -177.7(4) . . . . ?
C33 C34 C35 C30 -0.4(7) . . . . ?
C26 C25 C35 C34 174.5(4) . . . . ?
C24 C25 C35 C34 -1.9(7) . . . . ?
C26 C25 C35 C30 -2.7(7) . . . . ?
C24 C25 C35 C30 -179.2(4) . . . . ?
C29 C30 C35 C34 -177.1(4) . . . . ?
C31 C30 C35 C34 1.5(7) . . . . ?
C29 C30 C35 C25 0.3(6) . . . . ?
C31 C30 C35 C25 179.0(4) . . . . ?
O8 C38 N3 C36 -0.4(13) . . . . ?
O8 C38 N3 C37 179.8(13) . . . . ?
O9 C41 N4 C40 -179.4(8) . . . . ?
O9 C41 N4 C39 0.6(8) . . . . ?
