#------------------------------------------------------------------------------
#$Date: 2025-10-06 11:32:55 +0300 (Mon, 06 Oct 2025) $
#$Revision: 302586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/06/7250670.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_7250670
loop_
_publ_author_name
'Chaudhary, Palak'
'Thakur, Sahil'
'Singh, Raghubir'
'Kaur, Varinder'
_publ_section_title
;
 Cu- and Zn-based 1D MOFs as hosts to encapsulate Eu(iii) for tuning white
 light emission
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              5819
_journal_page_last               5829
_journal_paper_doi               10.1039/D5CE00448A
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C15 H18 N5 O5 Zn, C15 H15 N6 O7 Zn, N O3'
_chemical_formula_sum            'C30 H33 N12 O15 Zn2'
_chemical_formula_weight         932.42
_chemical_name_systematic        '1D Zn-Mof'
_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     dual
_audit_creation_date             2025-04-16
_audit_creation_method
;
Olex2 1.5
(compiled 2021.11.16 svn.ra9532c28 for OlexSys, GUI svn.r6427)
;
_audit_update_record
;
2025-04-16 deposited with the CCDC.	2025-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                95.549(2)
_cell_angle_beta                 101.064(2)
_cell_angle_gamma                109.809(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7937(7)
_cell_length_b                   14.0371(9)
_cell_length_c                   15.0676(9)
_cell_measurement_reflns_used    5212
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.24
_cell_volume                     1883.1(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0503
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32125
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.412
_diffrn_reflns_theta_min         2.242
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.360
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6208
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0996 before and 0.0725 after correction.
The Ratio of minimum to maximum transmission is 0.8325.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_description       block
_exptl_crystal_F_000             954
_exptl_crystal_size_max          0.098
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.045
_refine_diff_density_max         2.519
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         9420
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0656
_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)+(0.1032P)²+3.0935P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1949
_refine_ls_wR_factor_ref         0.2019
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8005
_reflns_number_total             9420
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00448a2.cif
_cod_data_source_block           pa1_0m
_cod_depositor_comments
'Adding full bibliography for 7250670--7250671.cif.'
_cod_database_code               7250670
_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   0.941
_shelx_estimated_absorpt_t_min   0.878
_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 O(H) groups, All O(H,H) groups
2. Restrained distances
 Zn2-H12A \\sim Zn2-H12B
 with sigma of 0.02
3.a Free rotating group:
 O12(H12A,H12B)
3.b Ternary CH refined with riding coordinates:
 C23(H23), C8(H8)
3.c Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C7(H7A,H7B), C24(H24A,H24B)
3.d Aromatic/amide H refined with riding coordinates:
 C00M(H00M), C21(H21), C25(H25), C10(H10), C6(H6), C4(H4), C12(H12), C29(H29),
 C1(H1), C17(H17), C16(H16), C3(H3), C2(H2A), C15(H15), C27(H27), C14(H14),
 C9(H9), C18(H18), C13(H13), C19(H19), C28(H28)
3.e Idealised tetrahedral OH refined as rotating group:
 O2(H2), O1(H1A)
;
_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
Zn2 Zn 0.68848(4) 0.28011(3) 0.65430(3) 0.03780(14) Uani 1 1 d D . . . .
Zn1 Zn 0.30040(5) 0.23959(3) 0.11375(4) 0.04313(15) Uani 1 1 d . . . . .
O12 O 0.6589(4) 0.2398(3) 0.5032(2) 0.0530(7) Uani 1 1 d G . . . .
H12A H 0.725314 0.220340 0.487258 0.080 Uiso 1 1 d DG U . . .
H12B H 0.654744 0.286462 0.472005 0.080 Uiso 1 1 d DG U . . .
O13 O 0.7107(4) 0.3242(3) 0.7963(2) 0.0542(7) Uani 1 1 d . . . . .
O7 O 0.2036(4) 0.1917(3) -0.0323(2) 0.0570(8) Uani 1 1 d . . . . .
N6 N 0.5783(4) 0.3873(3) 0.6276(2) 0.0432(7) Uani 1 1 d . . . . .
N7 N 0.4719(4) 0.1647(3) 0.6379(2) 0.0452(7) Uani 1 1 d . . . . .
N1 N 0.4815(4) 0.3755(2) 0.1128(2) 0.0416(7) Uani 1 1 d . . . . .
N2 N 0.1988(4) 0.3521(3) 0.1168(2) 0.0448(8) Uani 1 1 d . . . . .
N8 N 0.7402(3) 0.1452(2) 0.6568(2) 0.0363(6) Uani 1 1 d . . . . .
N3 N 0.0938(4) 0.1281(3) 0.1273(2) 0.0446(7) Uani 1 1 d . . . . .
N4 N 0.3546(4) 0.1070(2) 0.1231(2) 0.0412(7) Uani 1 1 d . . . . .
N5 N 0.8685(4) 0.4138(2) 0.6455(2) 0.0397(7) Uani 1 1 d . . . . .
O14 O 0.9331(4) 0.3181(3) 0.8251(3) 0.0756(11) Uani 1 1 d . . . . .
O9 O 0.3507(4) 0.2945(3) 0.2716(3) 0.0668(9) Uani 1 1 d . . . . .
O10 O 0.5637(4) 0.2758(3) 0.2940(3) 0.0749(11) Uani 1 1 d . . . . .
O8 O 0.4198(5) 0.2052(3) -0.0543(3) 0.0759(11) Uani 1 1 d . . . . .
N11 N 0.4723(4) 0.3062(3) 0.3229(2) 0.0495(8) Uani 1 1 d . . . . .
O11 O 0.5049(6) 0.3489(4) 0.4042(3) 0.0838(13) Uani 1 1 d . . . . .
N10 N 0.2843(5) 0.1780(3) -0.0844(3) 0.0544(9) Uani 1 1 d . . . . .
N12 N 0.8337(5) 0.3395(3) 0.8527(3) 0.0589(10) Uani 1 1 d . . . . .
C00M C 0.8725(5) 0.1344(3) 0.6679(3) 0.0455(9) Uani 1 1 d . . . . .
H00M H 0.958464 0.193247 0.680396 0.055 Uiso 1 1 calc R U . . .
O2 O 0.1706(4) 0.2700(4) 0.5810(4) 0.0962(15) Uani 1 1 d . . . . .
H2 H 0.106319 0.221955 0.543524 0.144 Uiso 1 1 calc R U . . .
C21 C 0.6640(5) 0.4720(3) 0.6159(3) 0.0462(9) Uani 1 1 d . . . . .
H21 H 0.627229 0.523389 0.602690 0.055 Uiso 1 1 calc R U . . .
C11 C 0.2375(4) 0.0232(3) 0.1250(2) 0.0398(8) Uani 1 1 d . . . . .
C5 C 0.4448(5) 0.4598(3) 0.1177(3) 0.0415(8) Uani 1 1 d . . . . .
C25 C 0.4741(5) 0.0755(3) 0.6311(3) 0.0519(10) Uani 1 1 d . . . . .
H25 H 0.385249 0.019067 0.620764 0.062 Uiso 1 1 calc R U . . .
C26 C 0.6170(4) 0.0599(3) 0.6394(3) 0.0418(8) Uani 1 1 d . . . . .
N9 N 0.8917(5) 0.1475(3) 0.3913(4) 0.0644(11) Uani 1 1 d . . . . .
C20 C 0.8224(5) 0.4898(3) 0.6230(3) 0.0412(8) Uani 1 1 d . . . . .
C10 C 0.0971(4) 0.0398(3) 0.1275(3) 0.0474(9) Uani 1 1 d . . . . .
H10 H 0.011823 -0.014893 0.129191 0.057 Uiso 1 1 calc R U . . .
C6 C 0.2881(6) 0.4419(4) 0.1191(3) 0.0510(10) Uani 1 1 d . . . . .
H6 H 0.255173 0.496743 0.121593 0.061 Uiso 1 1 calc R U . . .
C4 C 0.5463(6) 0.5572(3) 0.1196(3) 0.0562(11) Uani 1 1 d . . . . .
H4 H 0.516946 0.613642 0.122322 0.067 Uiso 1 1 calc R U . . .
C12 C 0.2464(6) -0.0728(3) 0.1256(3) 0.0523(10) Uani 1 1 d . . . . .
H12 H 0.162483 -0.129315 0.125905 0.063 Uiso 1 1 calc R U . . .
C29 C 0.8873(6) 0.0390(4) 0.6616(3) 0.0539(10) Uani 1 1 d . . . . .
H29 H 0.980945 0.033967 0.668641 0.065 Uiso 1 1 calc R U . . .
C1 C 0.6212(5) 0.3885(3) 0.1112(4) 0.0528(10) Uani 1 1 d . . . . .
H1 H 0.648951 0.331336 0.109205 0.063 Uiso 1 1 calc R U . . .
O22 O 0.8477(8) 0.3747(5) 0.9331(3) 0.123(2) Uani 1 1 d . . . . .
C17 C 1.1148(5) 0.5164(4) 0.6394(4) 0.0620(12) Uani 1 1 d . . . . .
H17 H 1.213829 0.522963 0.644206 0.074 Uiso 1 1 calc R U . . .
O6 O 0.2234(6) 0.1385(5) -0.1646(3) 0.1107(19) Uani 1 1 d . . . . .
C16 C 1.0115(5) 0.4272(3) 0.6528(4) 0.0519(10) Uani 1 1 d . . . . .
H16 H 1.043303 0.374117 0.667674 0.062 Uiso 1 1 calc R U . . .
O1 O -0.1614(6) 0.2502(5) 0.1852(4) 0.1059(17) Uani 1 1 d . . . . .
H1A H -0.211780 0.196310 0.198630 0.159 Uiso 1 1 calc R U . . .
C22 C 0.4220(5) 0.3720(4) 0.6230(4) 0.0595(12) Uani 1 1 d . . . . .
H22A H 0.395166 0.419584 0.587194 0.071 Uiso 1 1 calc R U . . .
H22B H 0.411158 0.388611 0.684672 0.071 Uiso 1 1 calc R U . . .
C3 C 0.6913(6) 0.5695(3) 0.1173(3) 0.0610(12) Uani 1 1 d . . . . .
H3 H 0.761715 0.634173 0.118953 0.073 Uiso 1 1 calc R U . . .
C2 C 0.7288(5) 0.4846(4) 0.1124(4) 0.0588(11) Uani 1 1 d . . . . .
H2A H 0.825382 0.490376 0.109954 0.071 Uiso 1 1 calc R U . . .
C15 C 0.4840(5) 0.0952(3) 0.1242(4) 0.0545(11) Uani 1 1 d . . . . .
H15 H 0.566592 0.152535 0.123600 0.065 Uiso 1 1 calc R U . . .
C27 C 0.6216(6) -0.0373(3) 0.6341(4) 0.0616(12) Uani 1 1 d . . . . .
H27 H 0.534038 -0.094698 0.623713 0.074 Uiso 1 1 calc R U . . .
C14 C 0.5014(6) 0.0021(4) 0.1262(4) 0.0603(12) Uani 1 1 d . . . . .
H14 H 0.594373 -0.002430 0.127676 0.072 Uiso 1 1 calc R U . . .
C7 C 0.0421(6) 0.3343(5) 0.1196(4) 0.0680(15) Uani 1 1 d . . . . .
H7A H -0.019279 0.317167 0.057328 0.082 Uiso 1 1 calc R U . . .
H7B H 0.036507 0.396938 0.149130 0.082 Uiso 1 1 calc R U . . .
C9 C -0.0448(5) 0.1443(5) 0.1305(4) 0.0606(12) Uani 1 1 d . . . . .
H9 H -0.139112 0.093669 0.106734 0.073 Uiso 1 1 calc R U . . .
O4 O 0.8750(8) 0.1622(7) 0.4682(4) 0.148(3) Uani 1 1 d . . . . .
C18 C 1.0689(7) 0.5943(4) 0.6191(4) 0.0731(16) Uani 1 1 d . . . . .
H18 H 1.137130 0.655977 0.611515 0.088 Uiso 1 1 calc R U . . .
C13 C 0.3809(7) -0.0842(4) 0.1259(4) 0.0591(12) Uani 1 1 d . . . . .
H13 H 0.389741 -0.148084 0.125809 0.071 Uiso 1 1 calc R U . . .
C24 C 0.3296(5) 0.1792(5) 0.6312(4) 0.0655(13) Uani 1 1 d . . . . .
H24A H 0.316395 0.192743 0.692712 0.079 Uiso 1 1 calc R U . . .
H24B H 0.249359 0.115584 0.599400 0.079 Uiso 1 1 calc R U . . .
C19 C 0.9206(6) 0.5820(3) 0.6096(4) 0.0620(12) Uani 1 1 d . . . . .
H19 H 0.887306 0.634323 0.594513 0.074 Uiso 1 1 calc R U . . .
C28 C 0.7585(7) -0.0484(4) 0.6445(4) 0.0626(13) Uani 1 1 d . . . . .
H28 H 0.764261 -0.113453 0.640148 0.075 Uiso 1 1 calc R U . . .
O3 O 0.7843(7) 0.1330(5) 0.3270(4) 0.128(2) Uani 1 1 d . . . . .
O5 O 1.0176(7) 0.1640(5) 0.3817(5) 0.122(2) Uani 1 1 d . . . . .
C23 C 0.3156(5) 0.2654(5) 0.5818(4) 0.0658(13) Uani 1 1 d . . . . .
H23 H 0.322374 0.249778 0.518345 0.079 Uiso 1 1 calc R U . . .
C8 C -0.0214(6) 0.2445(6) 0.1734(4) 0.0799(18) Uani 1 1 d . . . . .
H8 H 0.046823 0.259308 0.234062 0.096 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
_geom_angle_publ_flag
O13 Zn2 O12 176.88(12) . . ?
O13 Zn2 N6 88.48(13) . . ?
O13 Zn2 N7 92.47(14) . . ?
O13 Zn2 N8 99.81(12) . . ?
O13 Zn2 N5 94.42(13) . . ?
N6 Zn2 O12 88.41(13) . . ?
N7 Zn2 O12 87.40(13) . . ?
N7 Zn2 N6 87.54(13) . . ?
N8 Zn2 O12 83.22(12) . . ?
N8 Zn2 N6 164.04(13) . . ?
N8 Zn2 N7 78.56(13) . . ?
N8 Zn2 N5 114.68(12) . . ?
N5 Zn2 O12 84.93(13) . . ?
N5 Zn2 N6 77.89(13) . . ?
N5 Zn2 N7 163.68(13) . . ?
O7 Zn1 O9 166.51(13) . . ?
N1 Zn1 O7 99.59(13) . . ?
N1 Zn1 N2 78.34(14) . . ?
N1 Zn1 N3 165.85(14) . . ?
N1 Zn1 O9 86.72(14) . . ?
N2 Zn1 O7 90.12(13) . . ?
N2 Zn1 N3 88.27(15) . . ?
N2 Zn1 O9 79.41(13) . . ?
N3 Zn1 O7 84.83(13) . . ?
N3 Zn1 O9 86.34(13) . . ?
N4 Zn1 O7 92.22(14) . . ?
N4 Zn1 N1 115.21(13) . . ?
N4 Zn1 N2 165.59(14) . . ?
N4 Zn1 N3 77.79(13) . . ?
N4 Zn1 O9 95.87(14) . . ?
Zn2 O12 H12A 115.2 . . ?
Zn2 O12 H12B 116.4 . . ?
H12A O12 H12B 104.5 . . ?
N12 O13 Zn2 119.4(3) . . ?
N10 O7 Zn1 119.1(3) . . ?
C21 N6 Zn2 113.2(3) . . ?
C21 N6 C22 119.0(4) . . ?
C22 N6 Zn2 127.8(3) . . ?
C25 N7 Zn2 112.7(3) . . ?
C25 N7 C24 119.5(4) . . ?
C24 N7 Zn2 127.8(3) . . ?
C5 N1 Zn1 112.6(3) . . ?
C1 N1 Zn1 129.8(3) . . ?
C1 N1 C5 117.5(4) . . ?
C6 N2 Zn1 113.4(3) . . ?
C6 N2 C7 119.9(4) . . ?
C7 N2 Zn1 126.7(3) . . ?
C00M N8 Zn2 129.8(3) . . ?
C00M N8 C26 118.1(3) . . ?
C26 N8 Zn2 112.1(3) . . ?
C10 N3 Zn1 113.3(3) . . ?
C10 N3 C9 119.2(4) . . ?
C9 N3 Zn1 127.4(3) . . ?
C11 N4 Zn1 113.3(3) . . ?
C15 N4 Zn1 129.4(3) . . ?
C15 N4 C11 117.2(3) . . ?
C20 N5 Zn2 112.2(3) . . ?
C16 N5 Zn2 129.1(3) . . ?
C16 N5 C20 118.5(3) . . ?
N11 O9 Zn1 121.4(3) . . ?
O9 N11 O10 120.7(4) . . ?
O9 N11 O11 120.3(4) . . ?
O11 N11 O10 118.9(4) . . ?
O8 N10 O7 119.9(4) . . ?
O6 N10 O7 118.0(5) . . ?
O6 N10 O8 122.1(5) . . ?
O14 N12 O13 119.5(4) . . ?
O22 N12 O13 117.6(5) . . ?
O22 N12 O14 122.9(5) . . ?
N8 C00M H00M 118.5 . . ?
N8 C00M C29 123.0(4) . . ?
C29 C00M H00M 118.5 . . ?
C23 O2 H2 109.5 . . ?
N6 C21 H21 120.2 . . ?
N6 C21 C20 119.7(3) . . ?
C20 C21 H21 120.2 . . ?
N4 C11 C10 115.8(3) . . ?
N4 C11 C12 122.8(4) . . ?
C12 C11 C10 121.4(4) . . ?
N1 C5 C6 115.8(4) . . ?
N1 C5 C4 122.6(4) . . ?
C4 C5 C6 121.7(4) . . ?
N7 C25 H25 120.0 . . ?
N7 C25 C26 120.1(4) . . ?
C26 C25 H25 120.0 . . ?
N8 C26 C25 116.3(3) . . ?
N8 C26 C27 122.8(4) . . ?
C27 C26 C25 120.8(4) . . ?
O4 N9 O3 117.4(6) . . ?
O4 N9 O5 118.3(7) . . ?
O5 N9 O3 123.2(6) . . ?
N5 C20 C21 116.8(3) . . ?
N5 C20 C19 121.6(4) . . ?
C19 C20 C21 121.6(4) . . ?
N3 C10 C11 119.5(3) . . ?
N3 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
N2 C6 C5 119.8(4) . . ?
N2 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C5 C4 H4 120.4 . . ?
C3 C4 C5 119.3(4) . . ?
C3 C4 H4 120.4 . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.4(4) . . ?
C13 C12 H12 120.3 . . ?
C00M C29 H29 120.9 . . ?
C28 C29 C00M 118.2(4) . . ?
C28 C29 H29 120.9 . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.8(4) . . ?
C2 C1 H1 118.6 . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
C18 C17 C16 118.5(5) . . ?
N5 C16 C17 122.9(4) . . ?
N5 C16 H16 118.6 . . ?
C17 C16 H16 118.6 . . ?
C8 O1 H1A 109.5 . . ?
N6 C22 H22A 108.7 . . ?
N6 C22 H22B 108.7 . . ?
N6 C22 C23 114.0(4) . . ?
H22A C22 H22B 107.6 . . ?
C23 C22 H22A 108.7 . . ?
C23 C22 H22B 108.7 . . ?
C4 C3 H3 120.9 . . ?
C2 C3 C4 118.3(4) . . ?
C2 C3 H3 120.9 . . ?
C1 C2 H2A 120.2 . . ?
C3 C2 C1 119.6(5) . . ?
C3 C2 H2A 120.2 . . ?
N4 C15 H15 118.5 . . ?
N4 C15 C14 123.1(4) . . ?
C14 C15 H15 118.5 . . ?
C26 C27 H27 120.5 . . ?
C26 C27 C28 119.0(4) . . ?
C28 C27 H27 120.5 . . ?
C15 C14 H14 120.1 . . ?
C13 C14 C15 119.7(5) . . ?
C13 C14 H14 120.1 . . ?
N2 C7 H7A 109.3 . . ?
N2 C7 H7B 109.3 . . ?
N2 C7 C8 111.7(4) . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
N3 C9 H9 123.4 . . ?
C8 C9 N3 113.2(4) . . ?
C8 C9 H9 123.4 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.9(4) . . ?
C19 C18 H18 120.1 . . ?
C12 C13 H13 121.1 . . ?
C14 C13 C12 117.8(4) . . ?
C14 C13 H13 121.1 . . ?
N7 C24 H24A 108.6 . . ?
N7 C24 H24B 108.6 . . ?
N7 C24 C23 114.5(4) . . ?
H24A C24 H24B 107.6 . . ?
C23 C24 H24A 108.6 . . ?
C23 C24 H24B 108.6 . . ?
C20 C19 H19 120.7 . . ?
C18 C19 C20 118.6(4) . . ?
C18 C19 H19 120.7 . . ?
C29 C28 H28 120.5 . . ?
C27 C28 C29 119.0(4) . . ?
C27 C28 H28 120.5 . . ?
O2 C23 C22 104.1(4) . . ?
O2 C23 C24 107.9(5) . . ?
O2 C23 H23 108.9 . . ?
C22 C23 C24 117.7(5) . . ?
C22 C23 H23 108.9 . . ?
C24 C23 H23 108.9 . . ?
O1 C8 C7 104.6(5) . . ?
O1 C8 H8 108.6 . . ?
C7 C8 H8 108.6 . . ?
C9 C8 O1 109.9(5) . . ?
C9 C8 C7 116.3(5) . . ?
C9 C8 H8 108.6 . . ?
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
Zn2 O12 2.230(3) . ?
Zn2 O13 2.117(3) . ?
Zn2 N6 2.154(3) . ?
Zn2 N7 2.139(3) . ?
Zn2 N8 2.121(3) . ?
Zn2 N5 2.131(3) . ?
Zn1 O7 2.162(3) . ?
Zn1 N1 2.123(3) . ?
Zn1 N2 2.135(3) . ?
Zn1 N3 2.158(3) . ?
Zn1 N4 2.111(3) . ?
Zn1 O9 2.330(4) . ?
O12 H12A 0.8500 . ?
O12 H12B 0.8500 . ?
O13 N12 1.271(5) . ?
O7 N10 1.262(5) . ?
N6 C21 1.254(5) . ?
N6 C22 1.459(5) . ?
N7 C25 1.255(6) . ?
N7 C24 1.461(5) . ?
N1 C5 1.349(5) . ?
N1 C1 1.322(5) . ?
N2 C6 1.260(6) . ?
N2 C7 1.479(6) . ?
N8 C00M 1.336(5) . ?
N8 C26 1.341(5) . ?
N3 C10 1.251(6) . ?
N3 C9 1.459(6) . ?
N4 C11 1.344(5) . ?
N4 C15 1.330(5) . ?
N5 C20 1.340(5) . ?
N5 C16 1.330(5) . ?
O14 N12 1.242(6) . ?
O9 N11 1.238(5) . ?
O10 N11 1.242(5) . ?
O8 N10 1.226(6) . ?
N11 O11 1.241(5) . ?
N10 O6 1.222(6) . ?
N12 O22 1.227(6) . ?
C00M H00M 0.9300 . ?
C00M C29 1.391(6) . ?
O2 H2 0.8200 . ?
O2 C23 1.441(6) . ?
C21 H21 0.9300 . ?
C21 C20 1.466(6) . ?
C11 C10 1.478(6) . ?
C11 C12 1.380(6) . ?
C5 C6 1.473(6) . ?
C5 C4 1.385(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.472(6) . ?
C26 C27 1.376(6) . ?
N9 O4 1.209(7) . ?
N9 O3 1.229(7) . ?
N9 O5 1.215(6) . ?
C20 C19 1.386(6) . ?
C10 H10 0.9300 . ?
C6 H6 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.380(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.379(7) . ?
C29 H29 0.9300 . ?
C29 C28 1.389(7) . ?
C1 H1 0.9300 . ?
C1 C2 1.398(6) . ?
C17 H17 0.9300 . ?
C17 C16 1.379(6) . ?
C17 C18 1.356(8) . ?
C16 H16 0.9300 . ?
O1 H1A 0.8200 . ?
O1 C8 1.444(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.492(8) . ?
C3 H3 0.9300 . ?
C3 C2 1.360(7) . ?
C2 H2A 0.9300 . ?
C15 H15 0.9300 . ?
C15 C14 1.377(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.383(8) . ?
C14 H14 0.9300 . ?
C14 C13 1.374(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.578(9) . ?
C9 H9 0.9300 . ?
C9 C8 1.413(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.380(8) . ?
C13 H13 0.9300 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C23 1.511(8) . ?
C19 H19 0.9300 . ?
C28 H28 0.9300 . ?
C23 H23 0.9800 . ?
C8 H8 0.9800 . ?
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
O12 H12A O4 0.85 1.96 2.797(8) 170.0 . yes
O12 H12B O11 0.85 2.11 2.826(5) 142.3 . yes
O2 H2 O4 0.82 2.16 2.865(9) 144.1 1_455 yes
O1 H1A O3 0.82 2.21 2.843(9) 134.6 1_455 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
Zn2 O13 N12 O14 -7.6(6) . . . . ?
Zn2 O13 N12 O22 172.9(4) . . . . ?
Zn2 N6 C21 C20 -1.2(5) . . . . ?
Zn2 N6 C22 C23 -36.1(6) . . . . ?
Zn2 N7 C25 C26 3.1(5) . . . . ?
Zn2 N7 C24 C23 34.7(7) . . . . ?
Zn2 N8 C00M C29 -175.4(3) . . . . ?
Zn2 N8 C26 C25 -5.7(4) . . . . ?
Zn2 N8 C26 C27 177.7(4) . . . . ?
Zn2 N5 C20 C21 4.6(4) . . . . ?
Zn2 N5 C20 C19 -177.0(4) . . . . ?
Zn2 N5 C16 C17 175.5(4) . . . . ?
Zn1 O7 N10 O8 -10.0(5) . . . . ?
Zn1 O7 N10 O6 170.8(4) . . . . ?
Zn1 N1 C5 C6 -2.2(4) . . . . ?
Zn1 N1 C5 C4 178.9(3) . . . . ?
Zn1 N1 C1 C2 -178.9(4) . . . . ?
Zn1 N2 C6 C5 1.1(5) . . . . ?
Zn1 N2 C7 C8 31.8(6) . . . . ?
Zn1 N3 C10 C11 4.0(5) . . . . ?
Zn1 N3 C9 C8 -33.0(6) . . . . ?
Zn1 N4 C11 C10 -4.5(4) . . . . ?
Zn1 N4 C11 C12 176.2(3) . . . . ?
Zn1 N4 C15 C14 -176.7(4) . . . . ?
Zn1 O9 N11 O10 -10.0(6) . . . . ?
Zn1 O9 N11 O11 169.9(4) . . . . ?
N6 C21 C20 N5 -2.4(6) . . . . ?
N6 C21 C20 C19 179.3(4) . . . . ?
N6 C22 C23 O2 -177.6(5) . . . . ?
N6 C22 C23 C24 63.0(6) . . . . ?
N7 C25 C26 N8 1.8(6) . . . . ?
N7 C25 C26 C27 178.6(4) . . . . ?
N7 C24 C23 O2 -179.9(5) . . . . ?
N7 C24 C23 C22 -62.6(7) . . . . ?
N1 C5 C6 N2 0.8(6) . . . . ?
N1 C5 C4 C3 -0.6(7) . . . . ?
N1 C1 C2 C3 1.3(8) . . . . ?
N2 C7 C8 O1 169.3(5) . . . . ?
N2 C7 C8 C9 -69.3(6) . . . . ?
N8 C00M C29 C28 -1.1(7) . . . . ?
N8 C26 C27 C28 -1.9(7) . . . . ?
N3 C9 C8 O1 -172.2(5) . . . . ?
N3 C9 C8 C7 69.2(6) . . . . ?
N4 C11 C10 N3 0.3(6) . . . . ?
N4 C11 C12 C13 1.1(6) . . . . ?
N4 C15 C14 C13 0.8(8) . . . . ?
N5 C20 C19 C18 0.5(7) . . . . ?
C00M N8 C26 C25 177.8(4) . . . . ?
C00M N8 C26 C27 1.1(6) . . . . ?
C00M C29 C28 C27 0.3(7) . . . . ?
C21 N6 C22 C23 144.7(5) . . . . ?
C21 C20 C19 C18 178.8(5) . . . . ?
C11 N4 C15 C14 0.7(7) . . . . ?
C11 C12 C13 C14 0.5(7) . . . . ?
C5 N1 C1 C2 -1.4(7) . . . . ?
C5 C4 C3 C2 0.5(7) . . . . ?
C25 N7 C24 C23 -143.0(5) . . . . ?
C25 C26 C27 C28 -178.4(5) . . . . ?
C26 N8 C00M C29 0.4(6) . . . . ?
C26 C27 C28 C29 1.1(8) . . . . ?
C20 N5 C16 C17 0.8(7) . . . . ?
C10 N3 C9 C8 151.0(5) . . . . ?
C10 C11 C12 C13 -178.2(4) . . . . ?
C6 N2 C7 C8 -145.8(5) . . . . ?
C6 C5 C4 C3 -179.4(4) . . . . ?
C4 C5 C6 N2 179.6(4) . . . . ?
C4 C3 C2 C1 -0.9(8) . . . . ?
C12 C11 C10 N3 179.7(4) . . . . ?
C1 N1 C5 C6 179.8(4) . . . . ?
C1 N1 C5 C4 1.0(6) . . . . ?
C17 C18 C19 C20 1.2(9) . . . . ?
C16 N5 C20 C21 -179.8(4) . . . . ?
C16 N5 C20 C19 -1.5(6) . . . . ?
C16 C17 C18 C19 -1.9(9) . . . . ?
C22 N6 C21 C20 178.1(4) . . . . ?
C15 N4 C11 C10 177.6(4) . . . . ?
C15 N4 C11 C12 -1.7(6) . . . . ?
C15 C14 C13 C12 -1.4(8) . . . . ?
C7 N2 C6 C5 179.1(4) . . . . ?
C9 N3 C10 C11 -179.5(4) . . . . ?
C18 C17 C16 N5 0.9(8) . . . . ?
C24 N7 C25 C26 -178.9(4) . . . . ?
