#------------------------------------------------------------------------------
#$Date: 2018-02-04 00:23:35 +0200 (Sun, 04 Feb 2018) $
#$Revision: 206109 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/43/4514370.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_4514370
loop_
_publ_author_name
'Li, Qiyang'
'Wu, Xiuju'
'Huang, Xiaoli'
'Deng, Yangjun'
'Chen, Nanjian'
'Jiang, Dandan'
'Zhao, Lili'
'Lin, Zhihua'
'Zhao, Yonggang'
_publ_section_title
;
 Tailoring the Fluorescence of AIE-Active Metal-Organic Frameworks for
 Aqueous Sensing of Metal Ions.
;
_journal_issue                   4
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              3801
_journal_page_last               3809
_journal_paper_doi               10.1021/acsami.7b17762
_journal_volume                  10
_journal_year                    2018
_chemical_formula_sum            'C43 H35 N3 O7 Zn'
_chemical_formula_weight         771.13
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                109.521(4)
_cell_angle_beta                 101.992(4)
_cell_angle_gamma                90.795(4)
_cell_formula_units_Z            2
_cell_length_a                   7.528(2)
_cell_length_b                   16.408(4)
_cell_length_c                   16.481(4)
_cell_measurement_reflns_used    1857
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.801
_cell_measurement_theta_min      2.118
_cell_volume                     1869.2(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0819
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13296
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.322
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelike
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         6502
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0521P)²+0.1121P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1314
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3774
_reflns_number_total             6502
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am7b17762_si_003.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 4514370--4514372.cif.'
_cod_database_code               4514370
_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   0.939
_shelx_estimated_absorpt_t_max   0.986
_shelxl_version_number           2013-2
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 0.70280(6) 0.04248(3) 0.21018(3) 0.05442(18) Uani 1 1 d . . . . .
O1 O 0.6552(4) 0.21686(18) 0.2887(2) 0.0771(9) Uani 1 1 d . . . . .
O2 O 0.8699(4) 0.14223(19) 0.23330(19) 0.0711(8) Uani 1 1 d . . . . .
O3 O 1.1905(7) 0.2140(3) 0.2791(3) 0.099(2) Uani 0.7 1 d . . P A 1
H3B H 1.1074 0.1749 0.2580 0.149 Uiso 0.7 1 d R U P A 1
H10H H 0.774(10) 0.371(9) 0.371(9) 0.119 Uiso 0.7 1 d D U P B 1
O3' O 0.7267(16) 0.3741(11) 0.3659(12) 0.069(3) Uani 0.3 1 d . . P C 2
H1 H 0.6747 0.3249 0.3435 0.104 Uiso 0.3 1 d R U P C 2
H12A H 1.17(3) 0.251(9) 0.262(8) 0.083 Uiso 0.3 1 d D U P D 2
O4 O 0.7826(4) -0.06789(17) 0.14618(19) 0.0657(8) Uani 1 1 d . . . . .
O5 O 1.0507(4) -0.03880(19) 0.2384(2) 0.0839(10) Uani 1 1 d . . . . .
O6 O 1.3013(4) -0.14136(19) 0.2071(2) 0.0856(10) Uani 1 1 d . . . . .
H6A H 1.2566 -0.0973 0.2323 0.128 Uiso 1 1 d R U . . .
N1 N 0.6362(5) 0.0344(2) 0.3192(2) 0.0590(9) Uani 1 1 d . U . . .
N2 N 0.4566(4) 0.0318(2) 0.12479(19) 0.0514(8) Uani 1 1 d . . . . .
C1 C 1.2558(7) 0.5963(3) 0.3910(3) 0.0836(15) Uani 1 1 d . . . . .
C2 C 1.3043(8) 0.6828(4) 0.4491(4) 0.115(2) Uani 1 1 d . . . . .
H2A H 1.3628 0.6936 0.5077 0.138 Uiso 1 1 calc R U . . .
C3 C 1.2652(11) 0.7514(4) 0.4192(5) 0.142(3) Uani 1 1 d . . . . .
H3A H 1.2974 0.8081 0.4580 0.170 Uiso 1 1 calc R U . . .
C4 C 1.1796(11) 0.7367(5) 0.3329(6) 0.140(3) Uani 1 1 d . . . . .
H4A H 1.1568 0.7829 0.3126 0.168 Uiso 1 1 calc R U . . .
C5 C 1.1280(9) 0.6526(5) 0.2768(4) 0.121(2) Uani 1 1 d . . . . .
H5A H 1.0682 0.6419 0.2184 0.146 Uiso 1 1 calc R U . . .
C6 C 1.1638(7) 0.5846(4) 0.3060(4) 0.0915(16) Uani 1 1 d . . . . .
H6B H 1.1246 0.5285 0.2672 0.110 Uiso 1 1 calc R U . . .
C8 C 1.1838(7) 0.4426(3) 0.3818(3) 0.0678(13) Uani 1 1 d . . . . .
C9 C 1.0029(7) 0.4468(3) 0.3882(3) 0.0717(13) Uani 1 1 d . . . . .
H9A H 0.9611 0.5000 0.4152 0.086 Uiso 1 1 calc R U . . .
C10 C 0.8848(7) 0.3722(3) 0.3547(3) 0.0623(12) Uani 1 1 d D . . . .
C11 C 0.9427(6) 0.2921(3) 0.3143(2) 0.0537(10) Uani 1 1 d . . . . .
C12 C 1.1234(7) 0.2880(3) 0.3093(3) 0.0677(12) Uani 1 1 d D . . . .
C13 C 1.2436(6) 0.3632(3) 0.3434(3) 0.0787(14) Uani 1 1 d . . . . .
H13A H 1.3652 0.3594 0.3401 0.094 Uiso 1 1 calc R U . . .
C14 C 0.8124(7) 0.2135(3) 0.2776(3) 0.0604(11) Uani 1 1 d . . . . .
C15 C 1.3091(7) 0.5242(3) 0.4202(3) 0.0838(15) Uani 1 1 d . . . . .
C16 C 1.4663(7) 0.5311(3) 0.4796(3) 0.0985(18) Uani 1 1 d . . . . .
H16A H 1.5407 0.5824 0.4966 0.118 Uiso 1 1 calc R U . . .
C18 C 1.5144(8) -0.4938(4) -0.1497(4) 0.1034(18) Uani 1 1 d . . . . .
H18A H 1.5865 -0.5400 -0.1621 0.124 Uiso 1 1 calc R U . . .
C19 C 1.5353(8) -0.4281(5) -0.1810(4) 0.0988(17) Uani 1 1 d . . . . .
H19A H 1.6169 -0.4307 -0.2169 0.119 Uiso 1 1 calc R U . . .
C20 C 1.4360(8) -0.3590(4) -0.1594(3) 0.0912(16) Uani 1 1 d . . . . .
H20A H 1.4533 -0.3130 -0.1788 0.109 Uiso 1 1 calc R U . . .
C21 C 1.3088(7) -0.3562(3) -0.1088(3) 0.0819(14) Uani 1 1 d . . . . .
H21A H 1.2413 -0.3084 -0.0948 0.098 Uiso 1 1 calc R U . . .
C22 C 1.2813(6) -0.4242(3) -0.0786(3) 0.0661(12) Uani 1 1 d . . . . .
C23 C 1.3884(7) -0.4927(3) -0.1001(3) 0.0822(14) Uani 1 1 d . . . . .
H23A H 1.3746 -0.5388 -0.0805 0.099 Uiso 1 1 calc R U . . .
C24 C 1.1427(6) -0.4222(3) -0.0263(3) 0.0651(12) Uani 1 1 d . . . . .
C25 C 1.0643(6) -0.4964(3) -0.0257(3) 0.0735(13) Uani 1 1 d . . . . .
H25A H 1.0966 -0.5481 -0.0622 0.088 Uiso 1 1 calc R U . . .
C26 C 1.0919(6) -0.3359(3) 0.0254(3) 0.0603(11) Uani 1 1 d . . . . .
C27 C 1.2187(6) -0.2767(3) 0.0921(3) 0.0626(11) Uani 1 1 d . . . . .
H27A H 1.3386 -0.2903 0.1044 0.075 Uiso 1 1 calc R U . . .
C28 C 1.1706(6) -0.1964(3) 0.1416(3) 0.0581(11) Uani 1 1 d . . . . .
C29 C 0.9934(6) -0.1736(2) 0.1225(3) 0.0545(10) Uani 1 1 d . . . . .
C30 C 0.8667(6) -0.2342(3) 0.0541(3) 0.0700(13) Uani 1 1 d . . . . .
H30A H 0.7474 -0.2205 0.0400 0.084 Uiso 1 1 calc R U . . .
C31 C 0.9151(7) -0.3138(3) 0.0069(3) 0.0758(14) Uani 1 1 d . . . . .
H31A H 0.8278 -0.3532 -0.0381 0.091 Uiso 1 1 calc R U . . .
C32 C 0.9407(7) -0.0879(3) 0.1733(3) 0.0574(11) Uani 1 1 d . . . . .
C33 C 0.7436(8) 0.0057(4) 0.3735(4) 0.1024(17) Uani 1 1 d . U . . .
H33A H 0.8604 -0.0052 0.3648 0.123 Uiso 1 1 calc R U . . .
C34 C 0.6948(8) -0.0100(4) 0.4444(4) 0.1081(18) Uani 1 1 d . U . . .
H34A H 0.7769 -0.0329 0.4797 0.130 Uiso 1 1 calc R U . . .
C35 C 0.5273(6) 0.0080(3) 0.4627(3) 0.0656(12) Uani 1 1 d . . . . .
C36 C 0.4204(7) 0.0436(3) 0.4087(3) 0.0789(14) Uani 1 1 d . . . . .
H36A H 0.3065 0.0595 0.4184 0.095 Uiso 1 1 calc R U . . .
C37 C 0.4781(7) 0.0562(3) 0.3401(3) 0.0793(14) Uani 1 1 d . . . . .
H37A H 0.4013 0.0819 0.3057 0.095 Uiso 1 1 calc R U . . .
C38 C 0.3486(6) 0.0965(3) 0.1297(3) 0.0702(13) Uani 1 1 d . . . . .
H38A H 0.3965 0.1518 0.1679 0.084 Uiso 1 1 calc R U . . .
C39 C 0.1737(6) 0.0870(3) 0.0829(3) 0.0690(13) Uani 1 1 d . . . . .
H39A H 0.1063 0.1350 0.0899 0.083 Uiso 1 1 calc R U . . .
C40 C 0.0962(5) 0.0069(2) 0.0252(2) 0.0461(9) Uani 1 1 d . . . . .
C41 C 0.2070(6) -0.0596(3) 0.0168(3) 0.0646(12) Uani 1 1 d . . . . .
H41A H 0.1628 -0.1149 -0.0229 0.077 Uiso 1 1 calc R U . . .
C42 C 0.3825(6) -0.0455(3) 0.0665(3) 0.0648(12) Uani 1 1 d . . . . .
H42A H 0.4536 -0.0922 0.0593 0.078 Uiso 1 1 calc R U . . .
O101 O 0.0961(10) 0.1568(5) 0.5031(5) 0.248(4) Uani 1 1 d . . . . .
N101 N 0.2382(11) 0.2794(6) 0.6099(6) 0.182(3) Uani 1 1 d . . . . .
C101 C 0.1465(16) 0.2368(8) 0.5280(8) 0.186(4) Uani 1 1 d . U . . .
H10A H 0.1187 0.2662 0.4882 0.223 Uiso 1 1 calc R U . . .
C102 C 0.2772(14) 0.3726(7) 0.6348(8) 0.269(7) Uani 1 1 d . . . . .
H10B H 0.2211 0.3908 0.5866 0.403 Uiso 1 1 calc R U . . .
H10C H 0.4067 0.3866 0.6486 0.403 Uiso 1 1 calc R U . . .
H10D H 0.2296 0.4019 0.6856 0.403 Uiso 1 1 calc R U . . .
C103 C 0.2980(17) 0.2383(8) 0.6743(8) 0.279(7) Uani 1 1 d . . . . .
H10E H 0.2170 0.1877 0.6614 0.419 Uiso 1 1 calc R U . . .
H10F H 0.2978 0.2781 0.7322 0.419 Uiso 1 1 calc R U . . .
H10G H 0.4192 0.2216 0.6722 0.419 Uiso 1 1 calc R U . . .
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
O2 Zn1 O4 114.51(13) . .
O2 Zn1 N1 113.47(13) . .
O4 Zn1 N1 108.89(13) . .
O2 Zn1 N2 117.13(13) . .
O4 Zn1 N2 97.24(13) . .
N1 Zn1 N2 103.98(13) . .
C14 O2 Zn1 112.0(3) . .
C12 O3 H3B 109.4 . .
C10 O3' H1 109.3 . .
C32 O4 Zn1 120.0(3) . .
C28 O6 H6A 109.5 . .
C33 N1 C37 115.0(4) . .
C33 N1 Zn1 122.1(3) . .
C37 N1 Zn1 122.9(3) . .
C42 N2 C38 115.0(4) . .
C42 N2 Zn1 120.5(3) . .
C38 N2 Zn1 124.0(3) . .
C6 C1 C2 117.1(5) . .
C6 C1 C15 122.5(5) . .
C2 C1 C15 120.4(5) . .
C3 C2 C1 120.3(6) . .
C3 C2 H2A 119.9 . .
C1 C2 H2A 119.9 . .
C4 C3 C2 120.8(6) . .
C4 C3 H3A 119.6 . .
C2 C3 H3A 119.6 . .
C3 C4 C5 119.0(6) . .
C3 C4 H4A 120.5 . .
C5 C4 H4A 120.5 . .
C6 C5 C4 120.6(6) . .
C6 C5 H5A 119.7 . .
C4 C5 H5A 119.7 . .
C5 C6 C1 122.2(5) . .
C5 C6 H6B 118.9 . .
C1 C6 H6B 118.9 . .
C13 C8 C9 119.0(4) . .
C13 C8 C15 122.0(5) . .
C9 C8 C15 119.0(5) . .
C10 C9 C8 120.2(4) . .
C10 C9 H9A 119.9 . .
C8 C9 H9A 119.9 . .
O3' C10 C9 120.7(8) . .
O3' C10 C11 117.8(8) . .
C9 C10 C11 121.3(4) . .
C9 C10 H10H 121(9) . .
C11 C10 H10H 116(9) . .
C12 C11 C10 118.3(4) . .
C12 C11 C14 121.6(4) . .
C10 C11 C14 120.1(4) . .
O3 C12 C11 121.4(4) . .
O3 C12 C13 117.7(5) . .
C11 C12 C13 120.7(5) . .
C11 C12 H12A 125(10) . .
C13 C12 H12A 106(10) . .
C8 C13 C12 120.5(4) . .
C8 C13 H13A 119.7 . .
C12 C13 H13A 119.7 . .
O1 C14 O2 121.9(4) . .
O1 C14 C11 120.9(4) . .
O2 C14 C11 117.2(4) . .
C16 C15 C1 120.8(4) . .
C16 C15 C8 121.6(5) . .
C1 C15 C8 117.6(4) . .
C15 C16 C16 128.1(6) . 2_866
C15 C16 H16A 116.0 . .
C16 C16 H16A 116.0 2_866 .
C19 C18 C23 120.8(5) . .
C19 C18 H18A 119.6 . .
C23 C18 H18A 119.6 . .
C20 C19 C18 119.4(5) . .
C20 C19 H19A 120.3 . .
C18 C19 H19A 120.3 . .
C19 C20 C21 120.8(5) . .
C19 C20 H20A 119.6 . .
C21 C20 H20A 119.6 . .
C20 C21 C22 120.6(5) . .
C20 C21 H21A 119.7 . .
C22 C21 H21A 119.7 . .
C23 C22 C21 117.0(5) . .
C23 C22 C24 122.3(4) . .
C21 C22 C24 120.6(4) . .
C18 C23 C22 121.4(5) . .
C18 C23 H23A 119.3 . .
C22 C23 H23A 119.3 . .
C25 C24 C22 120.8(4) . .
C25 C24 C26 121.0(4) . .
C22 C24 C26 118.1(4) . .
C24 C25 C25 126.5(5) . 2_745
C24 C25 H25A 116.7 . .
C25 C25 H25A 116.7 2_745 .
C27 C26 C31 118.6(4) . .
C27 C26 C24 121.0(4) . .
C31 C26 C24 120.4(4) . .
C26 C27 C28 121.1(4) . .
C26 C27 H27A 119.5 . .
C28 C27 H27A 119.5 . .
O6 C28 C29 121.3(4) . .
O6 C28 C27 118.2(4) . .
C29 C28 C27 120.4(4) . .
C28 C29 C30 117.7(4) . .
C28 C29 C32 121.2(4) . .
C30 C29 C32 121.1(4) . .
C31 C30 C29 121.2(4) . .
C31 C30 H30A 119.4 . .
C29 C30 H30A 119.4 . .
C30 C31 C26 120.9(4) . .
C30 C31 H31A 119.6 . .
C26 C31 H31A 119.6 . .
O5 C32 O4 122.7(4) . .
O5 C32 C29 119.7(4) . .
O4 C32 C29 117.6(4) . .
N1 C33 C34 123.9(5) . .
N1 C33 H33A 118.1 . .
C34 C33 H33A 118.1 . .
C35 C34 C33 120.7(5) . .
C35 C34 H34A 119.6 . .
C33 C34 H34A 119.6 . .
C36 C35 C34 114.8(4) . .
C36 C35 C35 123.5(5) . 2_656
C34 C35 C35 121.7(6) . 2_656
C35 C36 C37 120.8(5) . .
C35 C36 H36A 119.6 . .
C37 C36 H36A 119.6 . .
N1 C37 C36 124.6(4) . .
N1 C37 H37A 117.7 . .
C36 C37 H37A 117.7 . .
N2 C38 C39 124.5(4) . .
N2 C38 H38A 117.7 . .
C39 C38 H38A 117.7 . .
C38 C39 C40 120.2(4) . .
C38 C39 H39A 119.9 . .
C40 C39 H39A 119.9 . .
C41 C40 C39 116.1(4) . .
C41 C40 C40 121.9(4) . 2
C39 C40 C40 122.0(4) . 2
C40 C41 C42 120.6(4) . .
C40 C41 H41A 119.7 . .
C42 C41 H41A 119.7 . .
N2 C42 C41 123.5(4) . .
N2 C42 H42A 118.3 . .
C41 C42 H42A 118.3 . .
C101 N101 C103 123.4(11) . .
C101 N101 C102 117.2(11) . .
C103 N101 C102 119.3(10) . .
O101 C101 N101 121.1(12) . .
O101 C101 H10A 119.5 . .
N101 C101 H10A 119.5 . .
N101 C102 H10B 109.5 . .
N101 C102 H10C 109.5 . .
H10B C102 H10C 109.5 . .
N101 C102 H10D 109.5 . .
H10B C102 H10D 109.5 . .
H10C C102 H10D 109.5 . .
N101 C103 H10E 109.5 . .
N101 C103 H10F 109.5 . .
H10E C103 H10F 109.5 . .
N101 C103 H10G 109.5 . .
H10E C103 H10G 109.5 . .
H10F C103 H10G 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 1.932(3) .
Zn1 O4 1.941(3) .
Zn1 N1 2.008(3) .
Zn1 N2 2.047(3) .
O1 C14 1.234(5) .
O2 C14 1.290(5) .
O3 C12 1.303(5) .
O3 H3B 0.8200 .
O3' C10 1.241(9) .
O3' H1 0.8199 .
O4 C32 1.270(5) .
O5 C32 1.233(5) .
O6 C28 1.353(5) .
O6 H6A 0.8200 .
N1 C33 1.292(5) .
N1 C37 1.327(5) .
N2 C42 1.336(5) .
N2 C38 1.337(5) .
C1 C6 1.375(6) .
C1 C2 1.413(6) .
C1 C15 1.452(6) .
C2 C3 1.385(8) .
C2 H2A 0.9300 .
C3 C4 1.372(8) .
C3 H3A 0.9300 .
C4 C5 1.377(8) .
C4 H4A 0.9300 .
C5 C6 1.364(7) .
C5 H5A 0.9300 .
C6 H6B 0.9300 .
C8 C13 1.373(6) .
C8 C9 1.389(6) .
C8 C15 1.494(6) .
C9 C10 1.382(6) .
C9 H9A 0.9300 .
C10 C11 1.382(6) .
C10 H10H 0.930(10) .
C11 C12 1.381(6) .
C11 C14 1.479(5) .
C12 C13 1.397(6) .
C12 H12A 0.929(10) .
C13 H13A 0.9300 .
C15 C16 1.346(6) .
C16 C16 1.443(9) 2_866
C16 H16A 0.9300 .
C18 C19 1.362(7) .
C18 C23 1.372(7) .
C18 H18A 0.9300 .
C19 C20 1.355(7) .
C19 H19A 0.9300 .
C20 C21 1.387(7) .
C20 H20A 0.9300 .
C21 C22 1.394(6) .
C21 H21A 0.9300 .
C22 C23 1.383(6) .
C22 C24 1.479(6) .
C23 H23A 0.9300 .
C24 C25 1.350(5) .
C24 C26 1.490(5) .
C25 C25 1.441(8) 2_745
C25 H25A 0.9300 .
C26 C27 1.374(5) .
C26 C31 1.384(6) .
C27 C28 1.396(5) .
C27 H27A 0.9300 .
C28 C29 1.391(5) .
C29 C30 1.395(5) .
C29 C32 1.484(5) .
C30 C31 1.377(5) .
C30 H30A 0.9300 .
C31 H31A 0.9300 .
C33 C34 1.393(7) .
C33 H33A 0.9300 .
C34 C35 1.370(6) .
C34 H34A 0.9300 .
C35 C36 1.358(6) .
C35 C35 1.475(8) 2_656
C36 C37 1.366(6) .
C36 H36A 0.9300 .
C37 H37A 0.9300 .
C38 C39 1.358(5) .
C38 H38A 0.9300 .
C39 C40 1.373(5) .
C39 H39A 0.9300 .
C40 C41 1.371(5) .
C40 C40 1.485(7) 2
C41 C42 1.373(5) .
C41 H41A 0.9300 .
C42 H42A 0.9300 .
O101 C101 1.264(11) .
N101 C101 1.325(11) .
N101 C103 1.439(10) .
N101 C102 1.452(10) .
C101 H10A 0.9300 .
C102 H10B 0.9600 .
C102 H10C 0.9600 .
C102 H10D 0.9600 .
C103 H10E 0.9600 .
C103 H10F 0.9600 .
C103 H10G 0.9600 .
