#------------------------------------------------------------------------------
#$Date: 2020-07-06 06:14:17 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253919 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/44/7704450.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_7704450
loop_
_publ_author_name
'Liu, Han'
'Fan, Yanru'
'Li, Xiao'
'Gao, Kuan'
'Li, Huijie'
'Yang, Yisen'
'Meng, Xiangru'
'Wu, Jie'
'Hou, Hongwei'
_publ_section_title
;
 Photochromism of metal-organic frameworks based on carbazole-dicarboxylic
 acid and bipyridine: sensing adjustment by controlling strut-to-strut
 energy transfer.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7952
_journal_page_last               7958
_journal_paper_doi               10.1039/d0dt00122h
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C28 H18 N3 O4 Zn, C3 H7 N O, 0.5(H2 O)'
_chemical_formula_sum            'C31 H26 N4 O5.5 Zn'
_chemical_formula_weight         607.93
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2019-07-04
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-10-23 deposited with the CCDC.	2020-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                99.827(3)
_cell_angle_beta                 98.033(3)
_cell_angle_gamma                113.779(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4072(8)
_cell_length_b                   11.4334(8)
_cell_length_c                   12.9954(9)
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.508
_cell_measurement_theta_min      2.198
_cell_volume                     1356.48(17)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21149
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.555
_diffrn_reflns_theta_min         2.237
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.957
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_description       block
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.142
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         6235
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0740P)²+1.4148P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1362
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5381
_reflns_number_total             6235
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00122h2.cif
_cod_data_source_block           b
_cod_depositor_comments
'Adding full bibliography for 7704450--7704451.cif.'
_cod_original_cell_volume        1356.47(17)
_cod_original_formula_sum        'C31 H26 N4 O5.50 Zn'
_cod_database_code               7704450
_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_max   0.847
_shelx_estimated_absorpt_t_min   0.824
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Fixed Sof: O6(0.5) H6A(0.5) H6B(0.5)
3.a Riding coordinates:
 O6(H6A,H6B)
3.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B)
3.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C19(H19), C9(H9), C12(H12), C22(H22), C10(H10), C20(H20), C3(H3),
 C7(H7), C4(H4), C17(H17), C28(H28), C25(H25), C18(H18), C27(H27), C26(H26),
 C29(H29)
3.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C30(H30A,H30B,H30C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.64000(3) 0.55565(3) -0.09813(2) 0.02845(11) Uani 1 1 d . . . . .
O3 O 0.5726(2) 0.5273(2) 0.16911(17) 0.0433(5) Uani 1 1 d . . . . .
O4 O 0.7153(2) 0.6137(2) 0.06224(15) 0.0416(5) Uani 1 1 d . . . . .
O2 O 0.7019(3) 0.5575(2) 0.75621(18) 0.0479(5) Uani 1 1 d . . . . .
N2 N 0.6438(3) 0.3686(2) -0.09645(18) 0.0342(5) Uani 1 1 d . . . . .
O1 O 0.8934(3) 0.6409(3) 0.88756(18) 0.0572(6) Uani 1 1 d . . . . .
N3 N 0.6433(3) -0.2510(2) -0.0915(2) 0.0410(6) Uani 1 1 d . . . . .
N1 N 1.1681(3) 0.6920(3) 0.4784(2) 0.0503(7) Uani 1 1 d . . . . .
C14 C 0.6936(3) 0.5832(2) 0.1485(2) 0.0310(5) Uani 1 1 d . . . . .
C24 C 0.6478(3) -0.0043(3) -0.0930(2) 0.0397(6) Uani 1 1 d . . . . .
C23 C 0.7608(3) 0.3616(3) -0.0463(2) 0.0371(6) Uani 1 1 d . . . . .
H23 H 0.841758 0.440153 -0.011677 0.045 Uiso 1 1 calc R . . . .
C19 C 0.5292(4) 0.2540(3) -0.1471(3) 0.0479(8) Uani 1 1 d . . . . .
H19 H 0.447198 0.256530 -0.183476 0.057 Uiso 1 1 calc R . . . .
C9 C 1.0815(3) 0.6828(4) 0.2863(3) 0.0499(8) Uani 1 1 d . . . . .
H9 H 1.170639 0.705629 0.268791 0.060 Uiso 1 1 calc R . . . .
C21 C 0.6485(3) 0.1257(3) -0.0945(2) 0.0372(6) Uani 1 1 d . . . . .
C1 C 0.8379(4) 0.6099(3) 0.7902(2) 0.0435(7) Uani 1 1 d . . . . .
C12 C 0.8099(3) 0.6125(3) 0.3391(2) 0.0434(7) Uani 1 1 d . . . . .
H12 H 0.720107 0.587618 0.355870 0.052 Uiso 1 1 calc R . . . .
C11 C 0.8237(3) 0.6191(3) 0.2353(2) 0.0385(6) Uani 1 1 d . . . . .
C13 C 0.9321(3) 0.6434(3) 0.4180(2) 0.0447(7) Uani 1 1 d . . . . .
C8 C 1.0660(3) 0.6747(4) 0.3899(3) 0.0460(7) Uani 1 1 d . . . . .
C22 C 0.7681(3) 0.2445(3) -0.0432(2) 0.0371(6) Uani 1 1 d . . . . .
H22 H 0.852043 0.244871 -0.007150 0.045 Uiso 1 1 calc R . . . .
C10 C 0.9593(3) 0.6554(3) 0.2105(2) 0.0442(7) Uani 1 1 d . . . . .
H10 H 0.967152 0.661237 0.140951 0.053 Uiso 1 1 calc R . . . .
C20 C 0.5273(4) 0.1326(3) -0.1478(3) 0.0500(8) Uani 1 1 d . . . . .
H20 H 0.445229 0.055620 -0.183810 0.060 Uiso 1 1 calc R . . . .
C3 C 1.0761(4) 0.6650(4) 0.7413(3) 0.0514(8) Uani 1 1 d . . . . .
H3 H 1.115106 0.672620 0.812427 0.062 Uiso 1 1 calc R . . . .
C2 C 0.9296(3) 0.6331(3) 0.7101(2) 0.0433(7) Uani 1 1 d . . . . .
C7 C 0.8698(3) 0.6226(3) 0.6040(2) 0.0445(7) Uani 1 1 d . . . . .
H7 H 0.772122 0.600453 0.582381 0.053 Uiso 1 1 calc R . . . .
C15 C 1.3173(3) 0.7214(4) 0.4788(3) 0.0552(9) Uani 1 1 d . . . . .
H15A H 1.321036 0.670327 0.412494 0.066 Uiso 1 1 calc R . . . .
H15B H 1.356156 0.694257 0.537676 0.066 Uiso 1 1 calc R . . . .
C6 C 0.9567(3) 0.6454(4) 0.5309(2) 0.0450(7) Uani 1 1 d . . . . .
C16 C 1.4110(3) 0.8663(4) 0.4901(2) 0.0518(9) Uani 1 1 d . . . . .
C5 C 1.1039(3) 0.6754(4) 0.5647(2) 0.0472(8) Uani 1 1 d . . . . .
C4 C 1.1646(3) 0.6854(4) 0.6700(3) 0.0538(9) Uani 1 1 d . . . . .
H4 H 1.261618 0.705177 0.691670 0.065 Uiso 1 1 calc R . . . .
C17 C 1.3923(4) 0.9642(5) 0.5542(3) 0.0720(12) Uani 1 1 d . . . . .
H17 H 1.319840 0.941017 0.591883 0.086 Uiso 1 1 calc R . . . .
C28 C 0.7349(6) -0.0208(4) -0.0116(3) 0.0776(15) Uani 1 1 d . . . . .
H28 H 0.797242 0.051101 0.044787 0.093 Uiso 1 1 calc R . . . .
C25 C 0.5599(5) -0.1155(4) -0.1710(4) 0.0853(17) Uani 1 1 d . . . . .
H25 H 0.498074 -0.110891 -0.227526 0.102 Uiso 1 1 calc R . . . .
C18 C 1.4787(4) 1.0964(5) 0.5642(3) 0.0675(11) Uani 1 1 d . . . . .
H18 H 1.462884 1.160624 0.607485 0.081 Uiso 1 1 calc R . . . .
C27 C 0.7290(6) -0.1439(4) -0.0142(3) 0.0768(14) Uani 1 1 d . . . . .
H27 H 0.788666 -0.152193 0.041577 0.092 Uiso 1 1 calc R . . . .
C26 C 0.5607(5) -0.2349(4) -0.1678(4) 0.0843(17) Uani 1 1 d . . . . .
H26 H 0.498926 -0.308351 -0.223145 0.101 Uiso 1 1 calc R . . . .
N4 N 1.0398(6) 1.0231(6) 0.3111(6) 0.1185(18) Uani 1 1 d . . . . .
O5 O 0.8043(6) 0.9567(8) 0.2647(6) 0.195(3) Uani 1 1 d . . . . .
C29 C 0.9173(9) 0.9889(13) 0.3256(11) 0.247(8) Uani 1 1 d . . . . .
H29 H 0.910984 0.987706 0.396088 0.296 Uiso 1 1 calc R . . . .
C31 C 1.1702(10) 1.0634(12) 0.3819(10) 0.222(6) Uani 1 1 d . . . . .
H31A H 1.206252 0.998754 0.366541 0.334 Uiso 1 1 calc GR . . . .
H31B H 1.157098 1.073014 0.453997 0.334 Uiso 1 1 calc GR . . . .
H31C H 1.238072 1.146593 0.374376 0.334 Uiso 1 1 calc GR . . . .
C30 C 1.0525(15) 1.0237(13) 0.2004(12) 0.233(6) Uani 1 1 d . . . . .
H30A H 1.133102 1.103376 0.199883 0.349 Uiso 1 1 calc GR . . . .
H30B H 0.965672 1.019253 0.159416 0.349 Uiso 1 1 calc GR . . . .
H30C H 1.066924 0.948810 0.169350 0.349 Uiso 1 1 calc GR . . . .
O6 O 0.4922(8) 0.4361(14) 0.4073(7) 0.177(6) Uani 0.5 1 d . . P . .
H6A H 0.434036 0.436236 0.354496 0.265 Uiso 0.5 1 d R . P . .
H6B H 0.496896 0.478676 0.469236 0.265 Uiso 0.5 1 d R . P . .
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
O3 Zn1 O2 93.26(9) 2_665 1_554 ?
O3 Zn1 N2 93.86(9) 2_665 . ?
O3 Zn1 O1 149.84(8) 2_665 1_554 ?
O3 Zn1 N3 88.35(9) 2_665 1_565 ?
O4 Zn1 O3 122.87(9) . 2_665 ?
O4 Zn1 O2 143.67(9) . 1_554 ?
O4 Zn1 N2 89.11(9) . . ?
O4 Zn1 O1 87.23(8) . 1_554 ?
O4 Zn1 N3 88.07(9) . 1_565 ?
O2 Zn1 N2 92.38(9) 1_554 . ?
O2 Zn1 O1 56.58(8) 1_554 1_554 ?
O2 Zn1 N3 89.42(10) 1_554 1_565 ?
N2 Zn1 O1 87.90(9) . 1_554 ?
N2 Zn1 N3 177.07(9) . 1_565 ?
N3 Zn1 O1 91.16(10) 1_565 1_554 ?
C14 O3 Zn1 140.59(19) . 2_665 ?
C14 O4 Zn1 143.96(19) . . ?
C1 O2 Zn1 99.72(19) . 1_556 ?
C23 N2 Zn1 121.64(19) . . ?
C23 N2 C19 117.0(2) . . ?
C19 N2 Zn1 121.33(19) . . ?
C1 O1 Zn1 82.9(2) . 1_556 ?
C27 N3 Zn1 123.6(2) . 1_545 ?
C26 N3 Zn1 120.4(2) . 1_545 ?
C26 N3 C27 116.0(3) . . ?
C8 N1 C15 124.7(3) . . ?
C8 N1 C5 108.9(2) . . ?
C5 N1 C15 126.5(3) . . ?
O3 C14 C11 117.2(2) . . ?
O4 C14 O3 125.7(3) . . ?
O4 C14 C11 117.1(2) . . ?
C28 C24 C21 122.5(3) . . ?
C25 C24 C21 122.1(3) . . ?
C25 C24 C28 115.4(3) . . ?
N2 C23 H23 118.2 . . ?
N2 C23 C22 123.6(3) . . ?
C22 C23 H23 118.2 . . ?
N2 C19 H19 118.5 . . ?
N2 C19 C20 123.1(3) . . ?
C20 C19 H19 118.5 . . ?
C8 C9 H9 121.3 . . ?
C10 C9 H9 121.3 . . ?
C10 C9 C8 117.5(3) . . ?
C22 C21 C24 122.2(3) . . ?
C20 C21 C24 120.6(3) . . ?
C20 C21 C22 117.2(3) . . ?
O2 C1 C2 118.4(3) . . ?
O1 C1 O2 120.8(3) . . ?
O1 C1 C2 120.8(3) . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C13 119.3(3) . . ?
C13 C12 H12 120.4 . . ?
C12 C11 C14 120.3(3) . . ?
C12 C11 C10 120.0(3) . . ?
C10 C11 C14 119.7(3) . . ?
C12 C13 C8 119.5(3) . . ?
C12 C13 C6 133.9(3) . . ?
C8 C13 C6 106.5(3) . . ?
N1 C8 C9 129.1(3) . . ?
N1 C8 C13 109.2(3) . . ?
C9 C8 C13 121.7(3) . . ?
C23 C22 C21 119.3(3) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C9 C10 C11 122.0(3) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C19 C20 C21 119.8(3) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C4 C3 C2 122.0(3) . . ?
C3 C2 C1 119.9(3) . . ?
C7 C2 C1 120.5(3) . . ?
C7 C2 C3 119.7(3) . . ?
C2 C7 H7 120.2 . . ?
C6 C7 C2 119.7(3) . . ?
C6 C7 H7 120.2 . . ?
N1 C15 H15A 109.0 . . ?
N1 C15 H15B 109.0 . . ?
N1 C15 C16 113.1(3) . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
C7 C6 C13 134.3(3) . . ?
C7 C6 C5 119.2(3) . . ?
C5 C6 C13 106.4(3) . . ?
C17 C16 C15 122.1(3) . . ?
C17 C16 C18 118.1(4) . 2_876 ?
C18 C16 C15 119.9(4) 2_876 . ?
N1 C5 C6 109.0(3) . . ?
N1 C5 C4 129.4(3) . . ?
C4 C5 C6 121.6(3) . . ?
C3 C4 C5 117.8(3) . . ?
C3 C4 H4 121.1 . . ?
C5 C4 H4 121.1 . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.6(3) . . ?
C18 C17 H17 119.2 . . ?
C24 C28 H28 120.0 . . ?
C27 C28 C24 119.9(3) . . ?
C27 C28 H28 120.0 . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.1(3) . . ?
C26 C25 H25 119.4 . . ?
C16 C18 H18 119.8 2_876 . ?
C17 C18 C16 120.3(4) . 2_876 ?
C17 C18 H18 119.8 . . ?
N3 C27 C28 123.7(3) . . ?
N3 C27 H27 118.1 . . ?
C28 C27 H27 118.1 . . ?
N3 C26 C25 123.8(4) . . ?
N3 C26 H26 118.1 . . ?
C25 C26 H26 118.1 . . ?
C29 N4 C31 131.1(11) . . ?
C29 N4 C30 115.5(10) . . ?
C31 N4 C30 113.4(9) . . ?
N4 C29 H29 114.4 . . ?
O5 C29 N4 131.2(14) . . ?
O5 C29 H29 114.4 . . ?
N4 C31 H31A 109.5 . . ?
N4 C31 H31B 109.5 . . ?
N4 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N4 C30 H30A 109.5 . . ?
N4 C30 H30B 109.5 . . ?
N4 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
H6A O6 H6B 117.5 . . ?
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 O3 2.021(2) 2_665 ?
Zn1 O4 2.0124(19) . ?
Zn1 O2 2.084(2) 1_554 ?
Zn1 N2 2.159(2) . ?
Zn1 O1 2.463(3) 1_554 ?
Zn1 N3 2.184(2) 1_565 ?
O3 C14 1.253(3) . ?
O4 C14 1.253(3) . ?
O2 C1 1.268(4) . ?
N2 C23 1.337(4) . ?
N2 C19 1.341(4) . ?
O1 C1 1.240(4) . ?
N3 C27 1.325(5) . ?
N3 C26 1.306(4) . ?
N1 C8 1.379(4) . ?
N1 C15 1.449(4) . ?
N1 C5 1.386(4) . ?
C14 C11 1.497(4) . ?
C24 C21 1.487(4) . ?
C24 C28 1.383(5) . ?
C24 C25 1.358(5) . ?
C23 H23 0.9300 . ?
C23 C22 1.379(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.378(4) . ?
C9 H9 0.9300 . ?
C9 C8 1.392(4) . ?
C9 C10 1.382(4) . ?
C21 C22 1.391(4) . ?
C21 C20 1.390(4) . ?
C1 C2 1.495(4) . ?
C12 H12 0.9300 . ?
C12 C11 1.389(4) . ?
C12 C13 1.394(4) . ?
C11 C10 1.402(4) . ?
C13 C8 1.411(4) . ?
C13 C6 1.448(4) . ?
C22 H22 0.9300 . ?
C10 H10 0.9300 . ?
C20 H20 0.9300 . ?
C3 H3 0.9300 . ?
C3 C2 1.396(5) . ?
C3 C4 1.379(5) . ?
C2 C7 1.395(4) . ?
C7 H7 0.9300 . ?
C7 C6 1.387(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.514(5) . ?
C6 C5 1.412(4) . ?
C16 C17 1.373(6) . ?
C16 C18 1.390(5) 2_876 ?
C5 C4 1.390(4) . ?
C4 H4 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.383(6) . ?
C28 H28 0.9300 . ?
C28 C27 1.379(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.376(5) . ?
C18 H18 0.9300 . ?
C27 H27 0.9300 . ?
C26 H26 0.9300 . ?
N4 C29 1.226(10) . ?
N4 C31 1.379(9) . ?
N4 C30 1.464(13) . ?
O5 C29 1.199(11) . ?
C29 H29 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
O6 H6A 0.8500 . ?
O6 H6B 0.8500 . ?
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
O6 H6A O2 0.85 1.90 2.753(7) 175.7 2_666 yes
O6 H6B O6 0.85 1.69 2.54(2) 179.5 2_666 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
Zn1 O3 C14 O4 5.3(5) 2_665 . . . ?
Zn1 O3 C14 C11 -175.9(2) 2_665 . . . ?
Zn1 O4 C14 O3 -36.4(5) . . . . ?
Zn1 O4 C14 C11 144.9(3) . . . . ?
Zn1 O2 C1 O1 1.1(4) 1_556 . . . ?
Zn1 O2 C1 C2 -179.0(2) 1_556 . . . ?
Zn1 N2 C23 C22 -180.0(2) . . . . ?
Zn1 N2 C19 C20 -179.9(3) . . . . ?
Zn1 O1 C1 O2 -0.9(3) 1_556 . . . ?
Zn1 O1 C1 C2 179.2(3) 1_556 . . . ?
Zn1 N3 C27 C28 177.8(4) 1_545 . . . ?
Zn1 N3 C26 C25 -178.0(5) 1_545 . . . ?
O3 C14 C11 C12 -11.5(4) . . . . ?
O3 C14 C11 C10 166.4(3) . . . . ?
O4 C14 C11 C12 167.4(3) . . . . ?
O4 C14 C11 C10 -14.7(4) . . . . ?
O2 C1 C2 C3 -166.9(3) . . . . ?
O2 C1 C2 C7 12.8(5) . . . . ?
N2 C23 C22 C21 0.1(5) . . . . ?
N2 C19 C20 C21 -0.3(6) . . . . ?
O1 C1 C2 C3 12.9(5) . . . . ?
O1 C1 C2 C7 -167.4(3) . . . . ?
N1 C15 C16 C17 37.1(5) . . . . ?
N1 C15 C16 C18 -144.0(3) . . . 2_876 ?
N1 C5 C4 C3 179.5(4) . . . . ?
C14 C11 C10 C9 -176.5(3) . . . . ?
C24 C21 C22 C23 -179.0(3) . . . . ?
C24 C21 C20 C19 179.1(3) . . . . ?
C24 C28 C27 N3 0.0(9) . . . . ?
C24 C25 C26 N3 0.3(10) . . . . ?
C23 N2 C19 C20 1.0(5) . . . . ?
C19 N2 C23 C22 -0.9(4) . . . . ?
C21 C24 C28 C27 179.7(4) . . . . ?
C21 C24 C25 C26 -179.8(5) . . . . ?
C1 C2 C7 C6 179.6(3) . . . . ?
C12 C11 C10 C9 1.3(5) . . . . ?
C12 C13 C8 N1 -175.5(3) . . . . ?
C12 C13 C8 C9 3.6(6) . . . . ?
C12 C13 C6 C7 -3.2(8) . . . . ?
C12 C13 C6 C5 175.3(4) . . . . ?
C11 C12 C13 C8 -3.0(5) . . . . ?
C11 C12 C13 C6 -179.0(4) . . . . ?
C13 C12 C11 C14 178.5(3) . . . . ?
C13 C12 C11 C10 0.6(5) . . . . ?
C13 C6 C5 N1 0.3(4) . . . . ?
C13 C6 C5 C4 179.9(4) . . . . ?
C8 N1 C15 C16 81.6(4) . . . . ?
C8 N1 C5 C6 0.6(4) . . . . ?
C8 N1 C5 C4 -178.9(4) . . . . ?
C8 C9 C10 C11 -0.8(6) . . . . ?
C8 C13 C6 C7 -179.6(4) . . . . ?
C8 C13 C6 C5 -1.1(4) . . . . ?
C22 C21 C20 C19 -0.6(5) . . . . ?
C10 C9 C8 N1 177.3(4) . . . . ?
C10 C9 C8 C13 -1.6(6) . . . . ?
C20 C21 C22 C23 0.7(4) . . . . ?
C3 C2 C7 C6 -0.7(5) . . . . ?
C2 C3 C4 C5 1.0(6) . . . . ?
C2 C7 C6 C13 -179.9(4) . . . . ?
C2 C7 C6 C5 1.7(5) . . . . ?
C7 C6 C5 N1 179.1(3) . . . . ?
C7 C6 C5 C4 -1.3(6) . . . . ?
C15 N1 C8 C9 -0.9(6) . . . . ?
C15 N1 C8 C13 178.1(3) . . . . ?
C15 N1 C5 C6 -178.8(4) . . . . ?
C15 N1 C5 C4 1.6(7) . . . . ?
C15 C16 C17 C18 179.8(4) . . . . ?
C6 C13 C8 N1 1.5(4) . . . . ?
C6 C13 C8 C9 -179.4(3) . . . . ?
C6 C5 C4 C3 0.0(6) . . . . ?
C16 C17 C18 C16 -0.9(7) . . . 2_876 ?
C5 N1 C8 C9 179.6(4) . . . . ?
C5 N1 C8 C13 -1.3(4) . . . . ?
C5 N1 C15 C16 -99.0(4) . . . . ?
C4 C3 C2 C1 179.0(3) . . . . ?
C4 C3 C2 C7 -0.7(6) . . . . ?
C28 C24 C21 C22 25.9(5) . . . . ?
C28 C24 C21 C20 -153.8(4) . . . . ?
C28 C24 C25 C26 -0.6(8) . . . . ?
C25 C24 C21 C22 -155.0(4) . . . . ?
C25 C24 C21 C20 25.4(6) . . . . ?
C25 C24 C28 C27 0.5(7) . . . . ?
C18 C16 C17 C18 0.8(7) 2_876 . . . ?
C27 N3 C26 C25 0.3(8) . . . . ?
C26 N3 C27 C28 -0.4(8) . . . . ?
C31 N4 C29 O5 178.1(13) . . . . ?
C30 N4 C29 O5 -1(2) . . . . ?
