#------------------------------------------------------------------------------
#$Date: 2020-06-04 03:54:43 +0300 (Thu, 04 Jun 2020) $
#$Revision: 252588 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/76/4517664.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_4517664
loop_
_publ_author_name
'Shao, Zhichao'
'Zhao, Yujie'
'Xie, Qiong'
'Wang, Hongfei'
'Cui, Yang'
'Yang, Xiaoqian'
'Hou, Hongwei'
_publ_section_title
;
 Efficient Identification for Alcohol Homologues and Hyperthermy Based on
 Coordination Polymer Multiple Structural Transformations.
;
_journal_issue                   21
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              24141
_journal_page_last               24148
_journal_paper_doi               10.1021/acsami.0c05208
_journal_volume                  12
_journal_year                    2020
_chemical_formula_sum            'C32 H30 N2 O7 Zn'
_chemical_formula_weight         616.92
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                113.678(14)
_cell_angle_beta                 104.048(10)
_cell_angle_gamma                90.19(2)
_cell_formula_units_Z            2
_cell_length_a                   11.509(6)
_cell_length_b                   12.032(6)
_cell_length_c                   12.314(4)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.79
_cell_measurement_theta_min      2.47
_cell_volume                     1505.2(12)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            37137
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.574
_diffrn_reflns_theta_min         2.247
_exptl_absorpt_coefficient_mu    0.865
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_description       block
_exptl_crystal_F_000             638
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.110
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.6762
_refine_diff_density_max         1.757
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         6911
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0.082
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1295P)²+1.6400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1849
_refine_ls_wR_factor_ref         0.2041
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5453
_reflns_number_total             6911
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am0c05208_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 4517663--4517671.cif.'
_cod_database_code               4517664
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.896
_shelx_estimated_absorpt_t_max   0.911
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.56839(3) 0.39386(4) 0.24775(4) 0.04296(17) Uani 1 1 d . . . . .
N2 N 0.5524(3) 0.5804(3) 0.3448(3) 0.0451(6) Uani 1 1 d . . . . .
O2 O 0.6280(3) 0.2166(4) 0.2356(3) 0.0770(9) Uani 1 1 d . . . . .
N1 N 0.7010(3) 0.4188(3) 0.1667(3) 0.0495(7) Uani 1 1 d . . . . .
O3 O 0.6757(3) 0.3746(3) 0.4110(3) 0.0715(9) Uani 1 1 d . . . . .
O5 O 0.3837(3) 0.3310(3) 0.2344(3) 0.0747(9) Uani 1 1 d . . . . .
O6 O 0.4272(3) 0.3435(4) 0.0776(4) 0.0841(10) Uani 1 1 d . . . . .
C21 C 0.5777(4) 0.6384(4) 0.4667(3) 0.0507(9) Uani 1 1 d . . . . .
H21 H 0.604046 0.594369 0.513441 0.061 Uiso 1 1 calc R U . . .
C27 C 0.8169(4) 0.4340(4) 0.2265(4) 0.0601(10) Uani 1 1 d . . . . .
H27 H 0.835503 0.428162 0.301759 0.072 Uiso 1 1 calc R U . . .
C28 C 0.9108(4) 0.4574(4) 0.1860(6) 0.0754(14) Uani 1 1 d . . . . .
H28 H 0.989793 0.467434 0.233221 0.090 Uiso 1 1 calc R U . . .
C29 C 0.8878(6) 0.4661(5) 0.0754(7) 0.0923(18) Uani 1 1 d D U . . .
C30 C 0.7702(8) 0.4472(8) 0.0117(7) 0.114(3) Uani 1 1 d . . . . .
H30 H 0.750816 0.449662 -0.065137 0.137 Uiso 1 1 calc R U . . .
C31 C 0.6761(5) 0.4241(6) 0.0576(5) 0.0837(16) Uani 1 1 d . . . . .
H31 H 0.596446 0.412476 0.011500 0.100 Uiso 1 1 calc R U . . .
C10 C 0.6763(4) 0.2628(4) 0.3484(4) 0.0583(10) Uani 1 1 d . . . . .
O1 O 0.9016(8) -0.3111(5) 0.4634(6) 0.165(3) Uani 1 1 d . U . . .
C9 C 0.7346(4) 0.1863(4) 0.4100(4) 0.0579(10) Uani 1 1 d . . . . .
H9 H 0.765803 0.221284 0.495007 0.069 Uiso 1 1 calc R U . . .
O4 O -0.3500(3) 0.0775(5) -0.1477(3) 0.0952(14) Uani 1 1 d . . . . .
C8 C 0.7434(4) 0.0702(4) 0.3477(4) 0.0596(10) Uani 1 1 d . . . . .
H8 H 0.713502 0.041314 0.262835 0.072 Uiso 1 1 calc R U . . .
C5 C 0.7921(4) -0.0190(4) 0.3909(5) 0.0692(12) Uani 1 1 d . . . . .
C6 C 0.8451(6) 0.0090(6) 0.5146(7) 0.0914(18) Uani 1 1 d . . . . .
H6 H 0.853660 0.088476 0.574467 0.110 Uiso 1 1 calc R U . . .
C7 C 0.8844(7) -0.0854(7) 0.5450(8) 0.1103(18) Uani 1 1 d . U . . .
H7 H 0.920585 -0.072900 0.625798 0.132 Uiso 1 1 calc R U . . .
C2 C 0.8654(6) -0.2106(6) 0.4398(9) 0.1046(14) Uani 1 1 d . U . . .
C1 C 0.9405(7) -0.2868(13) 0.5823(9) 0.189(5) Uani 1 1 d . U . . .
H1A H 0.963738 -0.359817 0.591430 0.283 Uiso 1 1 calc R U . . .
H1B H 1.008735 -0.225403 0.619895 0.283 Uiso 1 1 calc R U . . .
H1C H 0.877257 -0.257757 0.621431 0.283 Uiso 1 1 calc R U . . .
C3 C 0.8184(8) -0.2313(8) 0.3269(11) 0.134(2) Uani 1 1 d . U . . .
H3 H 0.809966 -0.308294 0.262936 0.161 Uiso 1 1 calc R U . . .
C4 C 0.7848(7) -0.1392(5) 0.3098(10) 0.128(3) Uani 1 1 d . . . . .
H4 H 0.748651 -0.154888 0.228130 0.154 Uiso 1 1 calc R U . . .
C23 C 0.5286(3) 0.8305(3) 0.4618(3) 0.0458(8) Uani 1 1 d . . . . .
C24 C 0.5003(5) 0.7685(4) 0.3338(4) 0.0632(11) Uani 1 1 d . . . . .
H24 H 0.472422 0.809872 0.284665 0.076 Uiso 1 1 calc R U . . .
C25 C 0.5137(5) 0.6471(4) 0.2808(4) 0.0648(12) Uani 1 1 d . . . . .
H25 H 0.494913 0.608339 0.195429 0.078 Uiso 1 1 calc R U . . .
O7 O 0.7829(4) 0.4832(5) 0.6701(5) 0.1117(16) Uani 1 1 d G . . . .
H7A H 0.733013 0.532673 0.695694 0.168 Uiso 1 1 d G U . . .
H7B H 0.749547 0.430342 0.597775 0.168 Uiso 1 1 d G U . . .
C20 C 0.3530(4) 0.3158(4) 0.1246(5) 0.0641(11) Uani 1 1 d . . . . .
C19 C 0.2274(4) 0.2675(5) 0.0469(5) 0.0726(13) Uani 1 1 d . . . . .
H19 H 0.205165 0.269599 -0.030033 0.087 Uiso 1 1 calc R U . . .
C18 C 0.1472(4) 0.2224(4) 0.0813(4) 0.0608(10) Uani 1 1 d . . . . .
H18 H 0.174445 0.216747 0.156312 0.073 Uiso 1 1 calc R U . . .
C22 C 0.5667(4) 0.7613(4) 0.5273(3) 0.0516(9) Uani 1 1 d . . . . .
H22 H 0.585168 0.797493 0.612774 0.062 Uiso 1 1 calc R U . . .
C26 C 0.5181(4) 0.9629(3) 0.5260(4) 0.0508(8) Uani 1 1 d . . . . .
H26 H 0.539339 0.996205 0.611552 0.061 Uiso 1 1 calc R U . . .
C15 C 0.0187(4) 0.1790(4) 0.0169(4) 0.0571(9) Uani 1 1 d . . . . .
C16 C -0.0536(4) 0.1450(4) 0.0756(4) 0.0649(11) Uani 1 1 d . . . . .
H16 H -0.018810 0.145575 0.152345 0.078 Uiso 1 1 calc R U . . .
C17 C -0.1766(4) 0.1098(4) 0.0238(4) 0.0610(10) Uani 1 1 d . . . . .
H17 H -0.222756 0.087722 0.065827 0.073 Uiso 1 1 calc R U . . .
C12 C -0.2296(4) 0.1078(5) -0.0894(4) 0.0649(11) Uani 1 1 d . . . . .
C13 C -0.1583(5) 0.1404(8) -0.1497(5) 0.102(2) Uani 1 1 d . . . . .
H13 H -0.192654 0.138277 -0.227247 0.123 Uiso 1 1 calc R U . . .
C14 C -0.0357(5) 0.1764(6) -0.0957(5) 0.0845(16) Uani 1 1 d . . . . .
H14 H 0.010419 0.199240 -0.137349 0.101 Uiso 1 1 calc R U . . .
C11 C -0.4248(5) 0.0404(7) -0.0878(6) 0.099(2) Uani 1 1 d . . . . .
H11A H -0.505997 0.017490 -0.139408 0.148 Uiso 1 1 calc R U . . .
H11B H -0.423592 0.106886 -0.010915 0.148 Uiso 1 1 calc R U . . .
H11C H -0.395056 -0.028073 -0.072996 0.148 Uiso 1 1 calc R U . . .
C32 C 1.0022(8) 0.4959(8) 0.0503(10) 0.060(3) Uani 0.60(2) 1 d . U P A 1
H32A H 1.075775 0.508403 0.107883 0.071 Uiso 0.60(2) 1 calc R U P A 1
C32' C 0.9432(15) 0.4835(12) -0.0174(13) 0.061(5) Uani 0.40(2) 1 d D . P A 2
H32B H 0.896989 0.470761 -0.095539 0.073 Uiso 0.40(2) 1 calc R U P A 2
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
N1 Zn1 N2 97.04(12) . . ?
N1 Zn1 O6 92.18(14) . . ?
N2 Zn1 O6 102.54(14) . . ?
N1 Zn1 O3 102.22(13) . . ?
N2 Zn1 O3 94.04(12) . . ?
O6 Zn1 O3 156.55(16) . . ?
N1 Zn1 O5 151.17(14) . . ?
N2 Zn1 O5 94.52(13) . . ?
O6 Zn1 O5 59.47(14) . . ?
O3 Zn1 O5 103.20(14) . . ?
N1 Zn1 O2 90.61(13) . . ?
N2 Zn1 O2 153.20(13) . . ?
O6 Zn1 O2 102.79(15) . . ?
O3 Zn1 O2 59.19(13) . . ?
O5 Zn1 O2 90.84(13) . . ?
N1 Zn1 C20 121.74(16) . . ?
N2 Zn1 C20 100.57(14) . . ?
O6 Zn1 C20 29.81(15) . . ?
O3 Zn1 C20 130.91(16) . . ?
O5 Zn1 C20 29.68(15) . . ?
O2 Zn1 C20 97.04(14) . . ?
N1 Zn1 C10 98.12(13) . . ?
N2 Zn1 C10 123.72(14) . . ?
O6 Zn1 C10 130.49(16) . . ?
O3 Zn1 C10 29.73(14) . . ?
O5 Zn1 C10 97.20(14) . . ?
O2 Zn1 C10 29.48(14) . . ?
C20 Zn1 C10 115.82(15) . . ?
C21 N2 C25 116.5(3) . . ?
C21 N2 Zn1 124.7(2) . . ?
C25 N2 Zn1 118.8(3) . . ?
C10 O2 Zn1 90.1(3) . . ?
C31 N1 C27 116.7(4) . . ?
C31 N1 Zn1 123.5(3) . . ?
C27 N1 Zn1 119.8(3) . . ?
C10 O3 Zn1 90.4(3) . . ?
C20 O5 Zn1 89.5(3) . . ?
C20 O6 Zn1 90.6(3) . . ?
N2 C21 C22 123.1(3) . . ?
N2 C21 H21 118.5 . . ?
C22 C21 H21 118.5 . . ?
N1 C27 C28 125.1(5) . . ?
N1 C27 H27 117.5 . . ?
C28 C27 H27 117.5 . . ?
C29 C28 C27 119.5(5) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C30 C29 C28 116.0(5) . . ?
C30 C29 C32 133.0(7) . . ?
C28 C29 C32 111.0(7) . . ?
C30 C29 C32' 98.5(9) . . ?
C28 C29 C32' 145.4(9) . . ?
C29 C30 C31 122.4(6) . . ?
C29 C30 H30 118.8 . . ?
C31 C30 H30 118.8 . . ?
N1 C31 C30 120.2(6) . . ?
N1 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
O2 C10 O3 120.3(4) . . ?
O2 C10 C9 120.4(4) . . ?
O3 C10 C9 119.4(4) . . ?
O2 C10 Zn1 60.5(2) . . ?
O3 C10 Zn1 59.9(2) . . ?
C9 C10 Zn1 177.2(3) . . ?
C1 O1 C2 114.1(8) . . ?
C8 C9 C10 121.8(4) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 H9 119.1 . . ?
C12 O4 C11 117.4(4) . . ?
C9 C8 C5 129.9(5) . . ?
C9 C8 H8 115.1 . . ?
C5 C8 H8 115.1 . . ?
C4 C5 C6 116.5(6) . . ?
C4 C5 C8 120.5(7) . . ?
C6 C5 C8 123.0(5) . . ?
C7 C6 C5 117.5(7) . . ?
C7 C6 H6 121.3 . . ?
C5 C6 H6 121.3 . . ?
C6 C7 C2 116.4(8) . . ?
C6 C7 H7 121.8 . . ?
C2 C7 H7 121.8 . . ?
C3 C2 O1 116.5(8) . . ?
C3 C2 C7 123.7(7) . . ?
O1 C2 C7 119.8(8) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C3 C2 114.5(10) . . ?
C4 C3 H3 122.7 . . ?
C2 C3 H3 122.7 . . ?
C3 C4 C5 131.3(11) . . ?
C3 C4 H4 114.4 . . ?
C5 C4 H4 114.4 . . ?
C22 C23 C24 116.1(3) . . ?
C22 C23 C26 120.9(3) . . ?
C24 C23 C26 123.0(3) . . ?
C25 C24 C23 119.9(4) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
N2 C25 C24 123.9(4) . . ?
N2 C25 H25 118.1 . . ?
C24 C25 H25 118.1 . . ?
H7A O7 H7B 109.5 . . ?
O5 C20 O6 120.4(4) . . ?
O5 C20 C19 121.4(4) . . ?
O6 C20 C19 118.2(5) . . ?
O5 C20 Zn1 60.8(2) . . ?
O6 C20 Zn1 59.6(3) . . ?
C19 C20 Zn1 177.5(4) . . ?
C18 C19 C20 123.2(5) . . ?
C18 C19 H19 118.4 . . ?
C20 C19 H19 118.4 . . ?
C19 C18 C15 128.5(5) . . ?
C19 C18 H18 115.8 . . ?
C15 C18 H18 115.8 . . ?
C23 C22 C21 120.5(3) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C26 C26 C23 126.4(5) 2_676 . ?
C26 C26 H26 116.8 2_676 . ?
C23 C26 H26 116.8 . . ?
C14 C15 C16 117.1(4) . . ?
C14 C15 C18 123.9(4) . . ?
C16 C15 C18 119.0(4) . . ?
C15 C16 C17 122.2(4) . . ?
C15 C16 H16 118.9 . . ?
C17 C16 H16 118.9 . . ?
C12 C17 C16 119.8(4) . . ?
C12 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
O4 C12 C17 124.7(4) . . ?
O4 C12 C13 116.6(4) . . ?
C17 C12 C13 118.6(4) . . ?
C12 C13 C14 120.6(5) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C15 C14 C13 121.6(5) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
O4 C11 H11A 109.5 . . ?
O4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C32 C32 C29 119.5(11) 2_765 . ?
C32 C32 H32A 120.3 2_765 . ?
C29 C32 H32A 120.3 . . ?
C32' C32' C29 116.6(16) 2_765 . ?
C32' C32' H32B 121.7 2_765 . ?
C29 C32' H32B 121.7 . . ?
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 N1 2.096(3) . ?
Zn1 N2 2.111(3) . ?
Zn1 O6 2.172(4) . ?
Zn1 O3 2.189(3) . ?
Zn1 O5 2.200(4) . ?
Zn1 O2 2.201(4) . ?
Zn1 C20 2.519(5) . ?
Zn1 C10 2.530(4) . ?
N2 C21 1.331(5) . ?
N2 C25 1.342(5) . ?
O2 C10 1.245(6) . ?
N1 C31 1.331(6) . ?
N1 C27 1.330(5) . ?
O3 C10 1.255(6) . ?
O5 C20 1.247(6) . ?
O6 C20 1.252(6) . ?
C21 C22 1.386(5) . ?
C21 H21 0.9300 . ?
C27 C28 1.368(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.369(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.356(10) . ?
C29 C32 1.497(10) . ?
C29 C32' 1.517(8) . ?
C30 C31 1.411(8) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C10 C9 1.480(6) . ?
O1 C1 1.329(10) . ?
O1 C2 1.395(7) . ?
C9 C8 1.315(6) . ?
C9 H9 0.9300 . ?
O4 C12 1.368(5) . ?
O4 C11 1.434(6) . ?
C8 C5 1.436(6) . ?
C8 H8 0.9300 . ?
C5 C4 1.376(8) . ?
C5 C6 1.394(9) . ?
C6 C7 1.378(8) . ?
C6 H6 0.9300 . ?
C7 C2 1.512(11) . ?
C7 H7 0.9300 . ?
C2 C3 1.281(12) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C3 C4 1.254(11) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C23 C22 1.381(5) . ?
C23 C24 1.396(6) . ?
C23 C26 1.488(5) . ?
C24 C25 1.368(6) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
O7 H7A 0.8500 . ?
O7 H7B 0.8501 . ?
C20 C19 1.489(6) . ?
C19 C18 1.303(7) . ?
C19 H19 0.9300 . ?
C18 C15 1.477(6) . ?
C18 H18 0.9300 . ?
C22 H22 0.9300 . ?
C26 C26 1.309(8) 2_676 ?
C26 H26 0.9300 . ?
C15 C14 1.363(7) . ?
C15 C16 1.382(6) . ?
C16 C17 1.389(6) . ?
C16 H16 0.9300 . ?
C17 C12 1.369(6) . ?
C17 H17 0.9300 . ?
C12 C13 1.381(7) . ?
C13 C14 1.389(7) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C32 C32 1.27(2) 2_765 ?
C32 H32A 0.9300 . ?
C32' C32' 1.28(3) 2_765 ?
C32' H32B 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O7 H7A O5 0.85 2.16 3.011(6) 175.9 2_666 yes
O7 H7B O3 0.85 2.07 2.853(6) 153.6 . yes
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
C25 N2 C21 C22 -0.5(6) . . . . ?
Zn1 N2 C21 C22 179.6(3) . . . . ?
C31 N1 C27 C28 1.8(7) . . . . ?
Zn1 N1 C27 C28 -176.3(4) . . . . ?
N1 C27 C28 C29 -0.4(8) . . . . ?
C27 C28 C29 C30 -1.6(8) . . . . ?
C27 C28 C29 C32 178.2(5) . . . . ?
C27 C28 C29 C32' -176.7(11) . . . . ?
C28 C29 C30 C31 2.1(11) . . . . ?
C32 C29 C30 C31 -177.6(7) . . . . ?
C32' C29 C30 C31 179.3(8) . . . . ?
C27 N1 C31 C30 -1.2(8) . . . . ?
Zn1 N1 C31 C30 176.8(5) . . . . ?
C29 C30 C31 N1 -0.7(11) . . . . ?
Zn1 O2 C10 O3 -2.9(4) . . . . ?
Zn1 O2 C10 C9 176.9(4) . . . . ?
Zn1 O3 C10 O2 2.9(4) . . . . ?
Zn1 O3 C10 C9 -176.9(3) . . . . ?
O2 C10 C9 C8 3.9(7) . . . . ?
O3 C10 C9 C8 -176.3(4) . . . . ?
C10 C9 C8 C5 -177.5(4) . . . . ?
C9 C8 C5 C4 175.4(5) . . . . ?
C9 C8 C5 C6 -2.6(8) . . . . ?
C4 C5 C6 C7 -0.5(8) . . . . ?
C8 C5 C6 C7 177.5(5) . . . . ?
C5 C6 C7 C2 -0.1(9) . . . . ?
C1 O1 C2 C3 -174.8(8) . . . . ?
C1 O1 C2 C7 6.1(11) . . . . ?
C6 C7 C2 C3 1.7(11) . . . . ?
C6 C7 C2 O1 -179.3(7) . . . . ?
O1 C2 C3 C4 178.6(7) . . . . ?
C7 C2 C3 C4 -2.4(13) . . . . ?
C2 C3 C4 C5 1.8(15) . . . . ?
C6 C5 C4 C3 -0.3(12) . . . . ?
C8 C5 C4 C3 -178.4(8) . . . . ?
C22 C23 C24 C25 -1.4(7) . . . . ?
C26 C23 C24 C25 179.0(4) . . . . ?
C21 N2 C25 C24 0.4(7) . . . . ?
Zn1 N2 C25 C24 -179.7(4) . . . . ?
C23 C24 C25 N2 0.6(8) . . . . ?
Zn1 O5 C20 O6 -2.7(5) . . . . ?
Zn1 O5 C20 C19 178.7(4) . . . . ?
Zn1 O6 C20 O5 2.8(5) . . . . ?
Zn1 O6 C20 C19 -178.7(4) . . . . ?
O5 C20 C19 C18 -9.9(8) . . . . ?
O6 C20 C19 C18 171.5(5) . . . . ?
C20 C19 C18 C15 175.8(4) . . . . ?
C24 C23 C22 C21 1.3(6) . . . . ?
C26 C23 C22 C21 -179.1(4) . . . . ?
N2 C21 C22 C23 -0.3(6) . . . . ?
C22 C23 C26 C26 -179.2(5) . . . 2_676 ?
C24 C23 C26 C26 0.3(8) . . . 2_676 ?
C19 C18 C15 C14 2.4(8) . . . . ?
C19 C18 C15 C16 -174.0(5) . . . . ?
C14 C15 C16 C17 -0.3(7) . . . . ?
C18 C15 C16 C17 176.3(4) . . . . ?
C15 C16 C17 C12 0.2(7) . . . . ?
C11 O4 C12 C17 -2.7(9) . . . . ?
C11 O4 C12 C13 178.4(6) . . . . ?
C16 C17 C12 O4 -178.4(5) . . . . ?
C16 C17 C12 C13 0.4(8) . . . . ?
O4 C12 C13 C14 177.9(6) . . . . ?
C17 C12 C13 C14 -1.0(10) . . . . ?
C16 C15 C14 C13 -0.3(9) . . . . ?
C18 C15 C14 C13 -176.8(6) . . . . ?
C12 C13 C14 C15 1.0(11) . . . . ?
C30 C29 C32 C32 -2.2(16) . . . 2_765 ?
C28 C29 C32 C32 178.1(10) . . . 2_765 ?
C30 C29 C32' C32' 173.0(15) . . . 2_765 ?
C28 C29 C32' C32' -11(2) . . . 2_765 ?
