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#$Date: 2024-10-06 10:31:54 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295219 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/92/7249230.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_7249230
loop_
_publ_author_name
'Burlak, Pavel V.'
'Samsonenko, Denis G.'
'Kovalenko, Konstantin A.'
'Fedin, Vladimir P.'
_publ_section_title
;
 Structural polymorphism and luminescence properties of zinc(ii) and
 cobalt(ii) MOFs with rigid and flexible ligands
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              5039
_journal_page_last               5045
_journal_paper_doi               10.1039/D4CE00573B
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'C19 H21 Br N4 O5 Zn'
_chemical_formula_weight         530.68
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-05-27 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   32.038(17)
_cell_length_b                   15.774(11)
_cell_length_c                   17.871(6)
_cell_measurement_reflns_used    13226
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.0
_cell_measurement_theta_min      1.6
_cell_volume                     9031(8)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'Marccd (Doyle, 2011)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 12.4
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rayonix SX-165 CCD'
_diffrn_measurement_method       'φ scan'
_diffrn_radiation_monochromator  'Double Crystal Monochromator'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.79313
_diffrn_reflns_av_R_equivalents  0.1412
_diffrn_reflns_av_unetI/netI     0.0718
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            57764
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        28.417
_diffrn_reflns_theta_max         28.540
_diffrn_reflns_theta_min         1.606
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    3.824
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_description       plate
_exptl_crystal_F_000             4288
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.510
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.132
_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     758
_refine_ls_number_reflns         8235
_refine_ls_number_restraints     1422
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.2196
_refine_ls_R_factor_gt           0.1342
_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)+(0.2997P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3947
_refine_ls_wR_factor_ref         0.4501
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3711
_reflns_number_total             8235
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00573b2.cif
_cod_data_source_block           bp259-3_sq
_cod_depositor_comments
'Adding full bibliography for 7249228--7249230.cif.'
_cod_database_code               7249230
_shelx_shelxl_version_number     2019/3
_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   0.701
_shelx_estimated_absorpt_t_max   0.832
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, 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_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 0.36915(5) 0.45779(8) 0.50569(8) 0.0752(5) Uani 1 1 d . . . . .
Zn2 Zn 0.63015(5) 1.04408(9) 0.52949(10) 0.0860(6) Uani 1 1 d . . . . .
O11 O 0.3799(3) 0.3926(5) 0.5938(5) 0.094(3) Uani 1 1 d . . . . .
O12 O 0.3205(3) 0.3257(7) 0.5783(6) 0.115(3) Uani 1 1 d . . . . .
O13 O 0.3607(3) 0.0978(5) 0.9081(5) 0.092(2) Uani 1 1 d D U . . .
O14 O 0.4258(4) 0.1432(14) 0.9090(10) 0.099(4) Uani 0.6 1 d D U P A 1
O14' O 0.4294(4) 0.120(2) 0.8826(16) 0.096(5) Uani 0.4 1 d D U P A 2
C11 C 0.3525(4) 0.3384(8) 0.6126(7) 0.082(3) Uani 1 1 d . . . . .
C12 C 0.3612(4) 0.2837(7) 0.6814(6) 0.089(2) Uani 1 1 d D U . . .
C15 C 0.3805(4) 0.1877(8) 0.8060(6) 0.091(2) Uani 1 1 d D U . . .
C13 C 0.3410(4) 0.2116(13) 0.6933(10) 0.093(2) Uani 0.6 1 d D U P B 1
H13 H 0.319960 0.194787 0.658972 0.112 Uiso 0.6 1 calc R U P B 1
C14 C 0.3498(6) 0.1582(8) 0.7561(11) 0.093(2) Uani 0.6 1 d D U P B 1
C16 C 0.4020(5) 0.2561(14) 0.7947(10) 0.091(2) Uani 0.6 1 d D U P B 1
H16 H 0.423552 0.271092 0.828638 0.110 Uiso 0.6 1 calc R U P B 1
C17 C 0.3939(6) 0.3070(9) 0.7343(12) 0.093(2) Uani 0.6 1 d D U P B 1
Br11 Br 0.32911(16) 0.0388(3) 0.7529(3) 0.0949(12) Uani 0.36 1 d D U P B 1
Br12 Br 0.3095(4) 0.0628(8) 0.7611(9) 0.096(2) Uani 0.12 1 d D U P B 1
Br13 Br 0.4228(4) 0.4191(7) 0.7387(7) 0.103(2) Uani 0.12 1 d D U P B 1
C13' C 0.3339(4) 0.2276(18) 0.7158(15) 0.093(2) Uani 0.4 1 d D U P B 2
C14' C 0.3457(7) 0.1812(16) 0.7783(15) 0.093(2) Uani 0.4 1 d D U P B 2
H14' H 0.326146 0.143289 0.800226 0.111 Uiso 0.4 1 calc R U P B 2
C16' C 0.4129(5) 0.245(2) 0.7748(15) 0.092(2) Uani 0.4 1 d D U P B 2
H16' H 0.439986 0.249531 0.796082 0.110 Uiso 0.4 1 calc R U P B 2
C17' C 0.4009(8) 0.2924(16) 0.7118(16) 0.093(2) Uani 0.4 1 d D U P B 2
H17' H 0.420087 0.330821 0.689650 0.111 Uiso 0.4 1 calc R U P B 2
Br14 Br 0.27510(11) 0.2155(2) 0.6824(2) 0.0999(11) Uani 0.4 1 d D U P B 2
C18 C 0.3909(3) 0.1354(8) 0.8778(7) 0.093(3) Uani 1 1 d D U . . .
O21 O 0.6390(3) 1.0996(6) 0.4324(5) 0.098(2) Uani 1 1 d D U . . .
O22 O 0.5778(5) 1.1614(10) 0.4462(9) 0.116(4) Uani 0.65 1 d D U P C 1
O22' O 0.5713(5) 1.126(2) 0.4085(19) 0.112(5) Uani 0.35 1 d D U P C 2
O23 O 0.6191(3) 1.3931(5) 0.1201(6) 0.102(3) Uani 1 1 d . . . . .
O24 O 0.6774(3) 1.3244(7) 0.0988(6) 0.113(3) Uani 1 1 d . . . . .
C21 C 0.6096(3) 1.1436(9) 0.4077(8) 0.107(3) Uani 1 1 d D U . . .
C22 C 0.6203(4) 1.1926(8) 0.3364(6) 0.104(2) Uani 1 1 d D U . . .
C25 C 0.6389(4) 1.2869(8) 0.2096(6) 0.101(2) Uani 1 1 d D U . . .
C23 C 0.6510(5) 1.1643(7) 0.2792(11) 0.103(2) Uani 0.65 1 d D U P D 1
C24 C 0.6584(5) 1.2134(13) 0.2185(11) 0.103(2) Uani 0.65 1 d D U P D 1
H24 H 0.677776 1.194882 0.181752 0.124 Uiso 0.65 1 calc R U P D 1
C26 C 0.6084(6) 1.3161(9) 0.2616(13) 0.105(2) Uani 0.65 1 d D U P D 1
C27 C 0.6016(5) 1.2647(13) 0.3269(10) 0.106(2) Uani 0.65 1 d D U P D 1
H27 H 0.582846 1.284171 0.364259 0.127 Uiso 0.65 1 calc R U P D 1
Br21 Br 0.66659(15) 1.0425(2) 0.2773(2) 0.0979(11) Uani 0.4 1 d D U P D 1
Br22 Br 0.6890(5) 1.0652(8) 0.2748(9) 0.107(2) Uani 0.12 1 d D U P D 1
Br23 Br 0.5782(4) 1.4257(8) 0.2510(8) 0.122(3) Uani 0.13 1 d D U P D 1
C23' C 0.6540(8) 1.1834(17) 0.3066(19) 0.103(2) Uani 0.35 1 d D U P D 2
H23' H 0.673486 1.144574 0.327368 0.124 Uiso 0.35 1 calc R U P D 2
C24' C 0.6652(5) 1.231(2) 0.239(2) 0.104(2) Uani 0.35 1 d D U P D 2
C26' C 0.5980(9) 1.298(2) 0.244(2) 0.105(2) Uani 0.35 1 d D U P D 2
H26' H 0.578816 1.337324 0.223668 0.126 Uiso 0.35 1 calc R U P D 2
C27' C 0.5875(6) 1.253(2) 0.3040(19) 0.105(2) Uani 0.35 1 d D U P D 2
H27' H 0.560598 1.258440 0.325958 0.127 Uiso 0.35 1 calc R U P D 2
Br24 Br 0.72364(13) 1.2148(3) 0.2059(2) 0.1044(12) Uani 0.35 1 d D U P D 2
C28 C 0.6475(5) 1.3381(8) 0.1379(7) 0.093(4) Uani 1 1 d D . . . .
N11 N 0.4178(4) 0.5364(7) 0.5131(6) 0.102(3) Uani 1 1 d D U . . .
N12 N 0.4722(4) 0.6129(8) 0.4842(8) 0.122(3) Uani 1 1 d D U . . .
C101 C 0.4106(5) 0.6192(10) 0.3956(9) 0.132(4) Uani 1 1 d D U . . .
H10A H 0.428308 0.657253 0.366162 0.198 Uiso 1 1 calc R U . . .
H10B H 0.402454 0.570456 0.364948 0.198 Uiso 1 1 calc R U . . .
H10C H 0.385500 0.649741 0.411829 0.198 Uiso 1 1 calc R U . . .
C102 C 0.4342(4) 0.5890(9) 0.4630(8) 0.115(3) Uani 1 1 d D U . . .
C103 C 0.4492(4) 0.5310(9) 0.5674(8) 0.111(3) Uani 1 1 d D U . . .
H103 H 0.447101 0.498370 0.611864 0.133 Uiso 1 1 calc R U . . .
C104 C 0.4815(5) 0.5761(10) 0.5493(8) 0.121(4) Uani 1 1 d D U . . .
H104 H 0.506624 0.581865 0.576955 0.145 Uiso 1 1 calc R U . . .
C105 C 0.5031(5) 0.6643(10) 0.4368(10) 0.131(3) Uani 0.524(9) 1 d D U P E 1
H10D H 0.532145 0.647706 0.448721 0.157 Uiso 0.524(9) 1 calc R U P E 1
H10E H 0.498122 0.653901 0.382867 0.157 Uiso 0.524(9) 1 calc R U P E 1
C106 C 0.4963(13) 0.7560(16) 0.4548(17) 0.131(4) Uani 0.524(9) 1 d D U P E 1
H10F H 0.510536 0.792111 0.417292 0.158 Uiso 0.524(9) 1 calc R U P E 1
H10G H 0.466111 0.769342 0.453720 0.158 Uiso 0.524(9) 1 calc R U P E 1
C107 C 0.5137(9) 0.7730(13) 0.5311(14) 0.126(4) Uani 0.524(9) 1 d D U P E 1
H10H H 0.535387 0.730365 0.542806 0.152 Uiso 0.524(9) 1 calc R U P E 1
H10I H 0.491154 0.767561 0.568721 0.152 Uiso 0.524(9) 1 calc R U P E 1
C108 C 0.5137(5) 0.9360(13) 0.5506(13) 0.132(4) Uani 0.524(9) 1 d D U P E 1
H108 H 0.484761 0.942721 0.560858 0.158 Uiso 0.524(9) 1 calc R U P E 1
C109 C 0.5411(5) 0.9971(11) 0.5489(15) 0.128(4) Uani 0.524(9) 1 d D U P E 1
H109 H 0.535055 1.055241 0.557315 0.153 Uiso 0.524(9) 1 calc R U P E 1
C110 C 0.5724(6) 0.8824(9) 0.5246(13) 0.126(3) Uani 0.524(9) 1 d D U P E 1
C111 C 0.6088(7) 0.8269(16) 0.5057(17) 0.129(5) Uani 0.524(9) 1 d D U P E 1
H11A H 0.634068 0.861696 0.501382 0.194 Uiso 0.524(9) 1 calc R U P E 1
H11B H 0.612689 0.784612 0.545210 0.194 Uiso 0.524(9) 1 calc R U P E 1
H11C H 0.603555 0.798173 0.457988 0.194 Uiso 0.524(9) 1 calc R U P E 1
N13 N 0.5327(6) 0.8623(11) 0.5356(8) 0.126(3) Uani 0.524(9) 1 d D U P E 1
N14 N 0.5810(4) 0.9644(7) 0.5328(8) 0.119(3) Uani 1 1 d D U . . .
C15A C 0.5031(5) 0.6643(10) 0.4368(10) 0.131(3) Uani 0.476(9) 1 d . U P E 2
H15A H 0.530759 0.636517 0.439638 0.157 Uiso 0.476(9) 1 calc R U P E 2
H15B H 0.493881 0.661802 0.383934 0.157 Uiso 0.476(9) 1 calc R U P E 2
C112 C 0.5080(14) 0.7511(18) 0.457(3) 0.131(4) Uani 0.476(9) 1 d D U P E 2
H11D H 0.538803 0.755468 0.460129 0.158 Uiso 0.476(9) 1 calc R U P E 2
H11E H 0.498625 0.750042 0.509731 0.158 Uiso 0.476(9) 1 calc R U P E 2
C113 C 0.4967(10) 0.8396(15) 0.4350(19) 0.132(4) Uani 0.476(9) 1 d D U P E 2
H11F H 0.468306 0.854845 0.452200 0.159 Uiso 0.476(9) 1 calc R U P E 2
H11G H 0.498697 0.847994 0.380258 0.159 Uiso 0.476(9) 1 calc R U P E 2
C114 C 0.5164(6) 0.9218(14) 0.5411(15) 0.131(4) Uani 0.476(9) 1 d D U P E 2
H114 H 0.488424 0.916351 0.558120 0.158 Uiso 0.476(9) 1 calc R U P E 2
C115 C 0.5456(6) 0.9618(15) 0.5778(12) 0.127(4) Uani 0.476(9) 1 d D U P E 2
H115 H 0.543115 0.984988 0.626616 0.153 Uiso 0.476(9) 1 calc R U P E 2
C116 C 0.5715(7) 0.9147(13) 0.4751(11) 0.128(4) Uani 0.476(9) 1 d D U P E 2
C117 C 0.5917(11) 0.8829(18) 0.4041(15) 0.134(6) Uani 0.476(9) 1 d D U P E 2
H11H H 0.572076 0.845885 0.377445 0.201 Uiso 0.476(9) 1 calc R U P E 2
H11I H 0.598998 0.931134 0.372183 0.201 Uiso 0.476(9) 1 calc R U P E 2
H11J H 0.616943 0.850902 0.416556 0.201 Uiso 0.476(9) 1 calc R U P E 2
N15 N 0.5304(8) 0.8897(10) 0.4771(13) 0.131(3) Uani 0.476(9) 1 d D U P E 2
N21 N 0.3176(3) 0.5302(6) 0.5054(5) 0.087(2) Uani 1 1 d D U . . .
N22 N 0.2683(3) 0.6200(6) 0.5337(6) 0.094(3) Uani 1 1 d D U . . .
C201 C 0.3104(4) 0.5652(8) 0.6413(7) 0.109(4) Uani 1 1 d D U . . .
H20A H 0.291523 0.600665 0.671043 0.163 Uiso 1 1 calc R U . . .
H20B H 0.308375 0.506279 0.658177 0.163 Uiso 1 1 calc R U . . .
H20C H 0.339128 0.585314 0.647552 0.163 Uiso 1 1 calc R U . . .
C202 C 0.2984(3) 0.5706(5) 0.5603(6) 0.090(3) Uani 1 1 d D U . . .
C203 C 0.2969(4) 0.5555(7) 0.4406(7) 0.094(3) Uani 1 1 d D U . . .
H203 H 0.303342 0.538154 0.390972 0.113 Uiso 1 1 calc R U . . .
C204 C 0.2671(4) 0.6070(8) 0.4602(7) 0.100(3) Uani 1 1 d D U . . .
H204 H 0.247405 0.631729 0.426982 0.120 Uiso 1 1 calc R U . . .
C205 C 0.2342(6) 0.6512(15) 0.5878(12) 0.106(5) Uani 0.5 1 d D U P F -1
H20D H 0.209707 0.613015 0.584955 0.127 Uiso 0.5 1 calc R U P F -1
H20E H 0.244902 0.650109 0.639706 0.127 Uiso 0.5 1 calc R U P F -1
C206 C 0.2213(8) 0.7393(12) 0.568(2) 0.117(5) Uani 0.5 1 d D U P F -1
H20F H 0.195569 0.752550 0.595995 0.140 Uiso 0.5 1 calc R U P F -1
H20G H 0.213961 0.739714 0.513978 0.140 Uiso 0.5 1 calc R U P F -1
C207 C 0.2517(7) 0.8100(13) 0.5811(13) 0.126(7) Uani 0.5 1 d D U P F -1
H20H H 0.280048 0.795412 0.562922 0.152 Uiso 0.5 1 calc R U P F -1
H20I H 0.253141 0.825856 0.634597 0.152 Uiso 0.5 1 calc R U P F -1
N31 N 0.6815(3) 0.9722(6) 0.5288(5) 0.087(2) Uani 1 1 d D U . . .
N32 N 0.7312(3) 0.8832(6) 0.5552(6) 0.092(2) Uani 1 1 d D U . . .
C301 C 0.6880(4) 0.9316(8) 0.6640(7) 0.109(4) Uani 1 1 d D U . . .
H30A H 0.706947 0.895181 0.692650 0.164 Uiso 1 1 calc R U . . .
H30B H 0.689782 0.989818 0.682935 0.164 Uiso 1 1 calc R U . . .
H30C H 0.659366 0.910866 0.669170 0.164 Uiso 1 1 calc R U . . .
C302 C 0.7003(3) 0.9302(5) 0.5831(6) 0.091(3) Uani 1 1 d D U . . .
C303 C 0.7036(4) 0.9481(7) 0.4644(7) 0.098(3) Uani 1 1 d D U . . .
H303 H 0.697877 0.967782 0.415186 0.118 Uiso 1 1 calc R U . . .
C304 C 0.7332(4) 0.8949(8) 0.4818(7) 0.096(3) Uani 1 1 d D U . . .
H304 H 0.752443 0.869393 0.448323 0.115 Uiso 1 1 calc R U . . .
C305 C 0.7656(6) 0.8506(14) 0.6096(16) 0.095(4) Uani 0.5 1 d D U P G -1
H30D H 0.790411 0.887952 0.608412 0.114 Uiso 0.5 1 calc R U P G -1
H30E H 0.754956 0.847632 0.661597 0.114 Uiso 0.5 1 calc R U P G -1
C306 C 0.7758(8) 0.7646(10) 0.5807(17) 0.100(5) Uani 0.5 1 d D U P G -1
H30F H 0.804253 0.750754 0.598327 0.120 Uiso 0.5 1 calc R U P G -1
H30G H 0.777283 0.769079 0.525480 0.120 Uiso 0.5 1 calc R U P G -1
C307 C 0.7487(7) 0.6897(12) 0.5982(14) 0.102(6) Uani 0.5 1 d D U P G -1
H30H H 0.719718 0.699332 0.581076 0.122 Uiso 0.5 1 calc R U P G -1
H30I H 0.748488 0.677925 0.652578 0.122 Uiso 0.5 1 calc R U P G -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0046 0.0022 'Calculated with ShelXle (H\"ubschle, 2011)'
H H 0.0000 0.0000 'Calculated with ShelXle (H\"ubschle, 2011)'
N N 0.0087 0.0044 'Calculated with ShelXle (H\"ubschle, 2011)'
O O 0.0147 0.0080 'Calculated with ShelXle (H\"ubschle, 2011)'
Zn Zn 0.2079 1.7387 'Calculated with ShelXle (H\"ubschle, 2011)'
Br Br -0.8409 2.9521 'Calculated with ShelXle (H\"ubschle, 2011)'
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
O11 Zn1 O13 121.0(4) . 7_565 ?
O11 Zn1 N11 97.9(4) . . ?
O11 Zn1 N21 117.2(4) . . ?
O13 Zn1 N11 116.2(4) 7_565 . ?
O13 Zn1 N21 97.9(4) 7_565 . ?
N11 Zn1 N21 106.8(4) . . ?
O21 Zn2 N14 114.6(5) . . ?
O21 Zn2 N31 97.4(4) . . ?
O23 Zn2 O21 122.6(4) 7_586 . ?
O23 Zn2 N14 98.7(5) 7_586 . ?
O23 Zn2 N31 116.5(4) 7_586 . ?
N31 Zn2 N14 106.9(5) . . ?
C11 O11 Zn1 117.1(8) . . ?
C18 O13 Zn1 119.1(8) . 7_566 ?
O11 C11 C12 117.8(11) . . ?
O12 C11 O11 124.2(12) . . ?
O12 C11 C12 118.0(13) . . ?
C13 C12 C11 121.6(12) . . ?
C13 C12 C17 117.6(11) . . ?
C17 C12 C11 120.7(11) . . ?
C13' C12 C11 126.8(13) . . ?
C17' C12 C11 115.3(14) . . ?
C17' C12 C13' 117.9(14) . . ?
C14 C15 C18 119.7(11) . . ?
C16 C15 C14 123.3(12) . . ?
C16 C15 C18 117.0(12) . . ?
C14' C15 C16' 122.4(16) . . ?
C14' C15 C18 118.9(15) . . ?
C16' C15 C18 118.7(12) . . ?
C12 C13 H13 118.8 . . ?
C12 C13 C14 122.3(9) . . ?
C14 C13 H13 118.8 . . ?
C15 C14 C13 116.1(8) . . ?
C15 C14 Br11 124.3(13) . . ?
C15 C14 Br12 132.7(14) . . ?
C13 C14 Br11 117.8(11) . . ?
C13 C14 Br12 110.7(12) . . ?
Br12 C14 Br11 21.7(4) . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.7(10) . . ?
C17 C16 H16 119.6 . . ?
C12 C17 Br13 125.6(13) . . ?
C16 C17 C12 119.9(8) . . ?
C16 C17 Br13 113.6(12) . . ?
Br12 Br11 C14 78.3(7) . . ?
Br12 Br11 Br21 128.4(11) . 5_666 ?
Br12 Br11 Br22 104.0(10) . 5_666 ?
Br21 Br11 C14 147.4(6) 5_666 . ?
Br21 Br11 Br22 25.1(4) 5_666 5_666 ?
Br22 Br11 C14 165.8(8) 5_666 . ?
C14 Br12 Br22 133.9(9) . 5_666 ?
Br11 Br12 C14 80.1(7) . . ?
Br11 Br12 Br21 34.1(8) . 5_666 ?
Br11 Br12 Br22 56.0(10) . 5_666 ?
Br21 Br12 C14 111.9(8) 5_666 . ?
Br21 Br12 Br22 22.3(4) 5_666 5_666 ?
C17 Br13 Br23 151.6(9) . 5_676 ?
C12 C13' Br14 121.9(18) . . ?
C14' C13' C12 121.3(10) . . ?
C14' C13' Br14 116.7(17) . . ?
C15 C14' C13' 121.9(13) . . ?
C15 C14' H14' 119.0 . . ?
C13' C14' H14' 119.0 . . ?
C15 C16' H16' 122.2 . . ?
C17' C16' C15 115.6(10) . . ?
C17' C16' H16' 122.2 . . ?
C12 C17' C16' 120.8(12) . . ?
C12 C17' H17' 119.6 . . ?
C16' C17' H17' 119.6 . . ?
Br14 Br14 C13' 137.0(8) 2 . ?
O13 C18 O14' 129.2(19) . . ?
O13 C18 C15 116.0(9) . . ?
O14 C18 O13 122.6(14) . . ?
O14 C18 C15 120.3(13) . . ?
O14' C18 C15 111.6(17) . . ?
C21 O21 Zn2 116.8(8) . . ?
C28 O23 Zn2 114.8(8) . 7_585 ?
O21 C21 O22 122.6(14) . . ?
O21 C21 O22' 127.5(19) . . ?
O21 C21 C22 113.9(10) . . ?
O22 C21 C22 121.6(12) . . ?
O22' C21 C22 109.9(18) . . ?
C21 C22 C27' 118.4(14) . . ?
C23 C22 C21 124.7(11) . . ?
C27 C22 C21 116.7(13) . . ?
C27 C22 C23 118.6(11) . . ?
C23' C22 C21 120.4(18) . . ?
C23' C22 C27' 121.2(19) . . ?
C24 C25 C26 121.8(11) . . ?
C24 C25 C28 118.4(13) . . ?
C26 C25 C28 119.7(12) . . ?
C24' C25 C26' 118.8(17) . . ?
C24' C25 C28 124.3(17) . . ?
C26' C25 C28 116.8(17) . . ?
C22 C23 Br21 117.9(12) . . ?
C22 C23 Br22 132.1(13) . . ?
C24 C23 C22 119.6(8) . . ?
C24 C23 Br21 119.8(11) . . ?
C24 C23 Br22 108.2(12) . . ?
Br22 C23 Br21 23.4(5) . . ?
C25 C24 C23 121.0(9) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C25 C26 C27 116.8(8) . . ?
C25 C26 Br23 123.5(14) . . ?
C27 C26 Br23 119.6(13) . . ?
C22 C27 C26 122.2(10) . . ?
C22 C27 H27 118.9 . . ?
C26 C27 H27 118.9 . . ?
Br11 Br21 Br12 17.4(4) 5_666 5_666 ?
Br11 Br21 C23 156.7(6) 5_666 . ?
Br12 Br21 C23 158.0(8) 5_666 . ?
Br22 Br21 Br11 107.4(10) . 5_666 ?
Br22 Br21 Br12 90.5(10) . 5_666 ?
Br22 Br21 C23 78.1(7) . . ?
Br11 Br22 Br12 20.0(4) 5_666 5_666 ?
Br11 Br22 C23 121.9(9) 5_666 . ?
C23 Br22 Br12 141.0(10) . 5_666 ?
Br21 Br22 Br11 47.6(9) . 5_666 ?
Br21 Br22 Br12 67.2(10) . 5_666 ?
Br21 Br22 C23 78.5(7) . . ?
C26 Br23 Br13 149.8(10) . 5_676 ?
C22 C23' H23' 119.4 . . ?
C22 C23' C24' 121.3(16) . . ?
C24' C23' H23' 119.4 . . ?
C25 C24' C23' 120.6(12) . . ?
C25 C24' Br24 125(3) . . ?
C23' C24' Br24 114(2) . . ?
C25 C26' H26' 119.7 . . ?
C27' C26' C25 120.6(13) . . ?
C27' C26' H26' 119.7 . . ?
C22 C27' H27' 121.3 . . ?
C26' C27' C22 117.5(12) . . ?
C26' C27' H27' 121.3 . . ?
C24' Br24 Br24 135.9(10) . 2_675 ?
O23 C28 C25 115.4(12) . . ?
O24 C28 O23 122.4(12) . . ?
O24 C28 C25 122.0(14) . . ?
C102 N11 Zn1 130.7(9) . . ?
C102 N11 C103 102.7(11) . . ?
C103 N11 Zn1 124.7(9) . . ?
C102 N12 C104 109.1(12) . . ?
C102 N12 C105 125.6(14) . . ?
C102 N12 C15A 125.6(14) . . ?
C104 N12 C105 124.7(13) . . ?
C104 N12 C15A 124.7(13) . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C102 C101 H10A 109.5 . . ?
C102 C101 H10B 109.5 . . ?
C102 C101 H10C 109.5 . . ?
N11 C102 N12 110.3(12) . . ?
N11 C102 C101 122.6(12) . . ?
N12 C102 C101 126.9(13) . . ?
N11 C103 H103 124.2 . . ?
C104 C103 N11 111.6(13) . . ?
C104 C103 H103 124.2 . . ?
N12 C104 H104 126.9 . . ?
C103 C104 N12 106.2(13) . . ?
C103 C104 H104 126.9 . . ?
N12 C105 H10D 110.2 . . ?
N12 C105 H10E 110.2 . . ?
H10D C105 H10E 108.5 . . ?
C106 C105 N12 107(2) . . ?
C106 C105 H10D 110.2 . . ?
C106 C105 H10E 110.2 . . ?
C105 C106 H10F 110.0 . . ?
C105 C106 H10G 110.0 . . ?
H10F C106 H10G 108.4 . . ?
C107 C106 C105 108(2) . . ?
C107 C106 H10F 110.0 . . ?
C107 C106 H10G 110.0 . . ?
C106 C107 H10H 109.4 . . ?
C106 C107 H10I 109.4 . . ?
C106 C107 N13 111.0(18) . . ?
H10H C107 H10I 108.0 . . ?
N13 C107 H10H 109.4 . . ?
N13 C107 H10I 109.4 . . ?
C109 C108 H108 125.4 . . ?
C109 C108 N13 109.2(13) . . ?
N13 C108 H108 125.4 . . ?
C108 C109 H109 124.9 . . ?
C108 C109 N14 110.3(12) . . ?
N14 C109 H109 124.9 . . ?
N13 C110 C111 129.9(17) . . ?
N13 C110 N14 114.5(15) . . ?
N14 C110 C111 115.7(17) . . ?
C110 C111 H11A 109.5 . . ?
C110 C111 H11B 109.5 . . ?
C110 C111 H11C 109.5 . . ?
H11A C111 H11B 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C108 N13 C107 129(2) . . ?
C110 N13 C107 126(2) . . ?
C110 N13 C108 105.0(14) . . ?
C109 N14 Zn2 119.1(10) . . ?
C110 N14 Zn2 139.8(12) . . ?
C110 N14 C109 101.1(13) . . ?
C115 N14 Zn2 132.3(12) . . ?
C116 N14 Zn2 121.5(14) . . ?
C116 N14 C115 104.2(15) . . ?
N12 C15A H15A 108.3 . . ?
N12 C15A H15B 108.3 . . ?
H15A C15A H15B 107.4 . . ?
C112 C15A N12 116(2) . . ?
C112 C15A H15A 108.3 . . ?
C112 C15A H15B 108.3 . . ?
C15A C112 H11D 101.0 . . ?
C15A C112 H11E 101.1 . . ?
C15A C112 C113 144(3) . . ?
H11D C112 H11E 104.5 . . ?
C113 C112 H11D 101.0 . . ?
C113 C112 H11E 101.1 . . ?
C112 C113 H11F 111.7 . . ?
C112 C113 H11G 111.7 . . ?
C112 C113 N15 101(2) . . ?
H11F C113 H11G 109.4 . . ?
N15 C113 H11F 111.7 . . ?
N15 C113 H11G 111.7 . . ?
C115 C114 H114 124.0 . . ?
C115 C114 N15 111.9(17) . . ?
N15 C114 H114 124.0 . . ?
N14 C115 H115 126.0 . . ?
C114 C115 N14 108.0(13) . . ?
C114 C115 H115 126.0 . . ?
N14 C116 C117 139(2) . . ?
N14 C116 N15 111.4(16) . . ?
N15 C116 C117 110(2) . . ?
C116 C117 H11H 109.5 . . ?
C116 C117 H11I 109.5 . . ?
C116 C117 H11J 109.5 . . ?
H11H C117 H11I 109.5 . . ?
H11H C117 H11J 109.5 . . ?
H11I C117 H11J 109.5 . . ?
C114 N15 C113 112(3) . . ?
C114 N15 C116 103.7(18) . . ?
C116 N15 C113 144(2) . . ?
C202 N21 Zn1 130.9(8) . . ?
C202 N21 C203 105.0(10) . . ?
C203 N21 Zn1 123.8(8) . . ?
C202 N22 C204 106.6(10) . . ?
C202 N22 C205 118.5(12) . . ?
C202 N22 C207 122.0(12) . 2_565 ?
C204 N22 C205 130.4(12) . . ?
C204 N22 C207 130.1(13) . 2_565 ?
C207 N22 C205 29.0(12) 2_565 . ?
H20A C201 H20B 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
C202 C201 H20A 109.5 . . ?
C202 C201 H20B 109.5 . . ?
C202 C201 H20C 109.5 . . ?
N21 C202 N22 110.7(10) . . ?
N21 C202 C201 124.8(10) . . ?
N22 C202 C201 124.4(10) . . ?
N21 C203 H203 126.2 . . ?
C204 C203 N21 107.6(12) . . ?
C204 C203 H203 126.2 . . ?
N22 C204 H204 125.0 . . ?
C203 C204 N22 109.9(12) . . ?
C203 C204 H204 125.0 . . ?
N22 C205 H20D 109.7 . . ?
N22 C205 H20E 109.7 . . ?
H20D C205 H20E 108.2 . . ?
C206 C205 N22 110.0(19) . . ?
C206 C205 H20D 109.7 . . ?
C206 C205 H20E 109.7 . . ?
C205 C206 H20F 107.7 . . ?
C205 C206 H20G 107.7 . . ?
C205 C206 C207 118(2) . . ?
H20F C206 H20G 107.1 . . ?
C207 C206 H20F 107.7 . . ?
C207 C206 H20G 107.7 . . ?
N22 C207 H20H 111.8 2_565 . ?
N22 C207 H20I 111.8 2_565 . ?
C206 C207 N22 100.1(17) . 2_565 ?
C206 C207 H20H 111.8 . . ?
C206 C207 H20I 111.8 . . ?
H20H C207 H20I 109.5 . . ?
C302 N31 Zn2 131.0(8) . . ?
C302 N31 C303 103.7(10) . . ?
C303 N31 Zn2 125.0(8) . . ?
C302 N32 C305 118.3(12) . . ?
C302 N32 C307 122.9(12) . 2_665 ?
C304 N32 C302 109.2(10) . . ?
C304 N32 C305 129.1(12) . . ?
C304 N32 C307 125.7(13) . 2_665 ?
C307 N32 C305 30.4(10) 2_665 . ?
H30A C301 H30B 109.5 . . ?
H30A C301 H30C 109.5 . . ?
H30B C301 H30C 109.5 . . ?
C302 C301 H30A 109.5 . . ?
C302 C301 H30B 109.5 . . ?
C302 C301 H30C 109.5 . . ?
N31 C302 N32 110.0(11) . . ?
N31 C302 C301 125.5(10) . . ?
N32 C302 C301 124.4(10) . . ?
N31 C303 H303 124.9 . . ?
C304 C303 N31 110.1(12) . . ?
C304 C303 H303 124.9 . . ?
N32 C304 H304 126.5 . . ?
C303 C304 N32 107.0(12) . . ?
C303 C304 H304 126.5 . . ?
N32 C305 H30D 111.0 . . ?
N32 C305 H30E 111.0 . . ?
H30D C305 H30E 109.0 . . ?
C306 C305 N32 103.8(19) . . ?
C306 C305 H30D 111.0 . . ?
C306 C305 H30E 111.0 . . ?
C305 C306 H30F 107.0 . . ?
C305 C306 H30G 107.0 . . ?
C305 C306 C307 121(2) . . ?
H30F C306 H30G 106.7 . . ?
C307 C306 H30F 107.0 . . ?
C307 C306 H30G 107.0 . . ?
N32 C307 H30H 110.9 2_665 . ?
N32 C307 H30I 110.9 2_665 . ?
C306 C307 N32 104.2(16) . 2_665 ?
C306 C307 H30H 110.9 . . ?
C306 C307 H30I 110.9 . . ?
H30H C307 H30I 108.9 . . ?
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 O11 1.912(8) . yes
Zn1 O13 1.970(8) 7_565 yes
Zn1 N11 1.997(11) . yes
Zn1 N21 2.009(10) . yes
Zn2 O21 1.964(9) . yes
Zn2 O23 1.932(9) 7_586 yes
Zn2 N14 2.016(11) . yes
Zn2 N31 1.999(10) . yes
O11 C11 1.273(15) . ?
O12 C11 1.211(14) . ?
O13 C18 1.258(9) . ?
O14 C18 1.256(9) . ?
O14' C18 1.258(10) . ?
C11 C12 1.527(15) . ?
C12 C13 1.33(2) . ?
C12 C17 1.46(2) . ?
C12 C13' 1.39(3) . ?
C12 C17' 1.39(3) . ?
C15 C14 1.41(2) . ?
C15 C16 1.30(2) . ?
C15 C14' 1.22(3) . ?
C15 C16' 1.49(3) . ?
C15 C18 1.562(15) . ?
C13 H13 0.9500 . ?
C13 C14 1.43(3) . ?
C14 Br11 1.997(9) . ?
C14 Br12 1.985(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.37(3) . ?
C17 Br13 1.997(9) . ?
Br11 Br12 0.748(14) . ?
Br11 Br21 1.399(6) 5_666 ?
Br11 Br22 1.809(17) 5_666 ?
Br12 Br21 1.954(16) 5_666 ?
Br12 Br22 2.12(2) 5_666 ?
Br13 Br23 2.455(19) 5_676 ?
C13' C14' 1.39(4) . ?
C13' Br14 1.984(10) . ?
C14' H14' 0.9500 . ?
C16' H16' 0.9500 . ?
C16' C17' 1.41(4) . ?
C17' H17' 0.9500 . ?
Br14 Br14 1.943(7) 2 ?
O21 C21 1.251(9) . ?
O22 C21 1.260(9) . ?
O22' C21 1.258(10) . ?
O23 C28 1.295(16) . ?
O24 C28 1.204(15) . ?
C21 C22 1.528(12) . ?
C22 C23 1.49(2) . ?
C22 C27 1.30(2) . ?
C22 C23' 1.21(3) . ?
C22 C27' 1.54(3) . ?
C25 C24 1.33(2) . ?
C25 C26 1.43(2) . ?
C25 C24' 1.33(4) . ?
C25 C26' 1.46(3) . ?
C25 C28 1.540(12) . ?
C23 C24 1.35(3) . ?
C23 Br21 1.985(9) . ?
C23 Br22 1.983(10) . ?
C24 H24 0.9500 . ?
C26 C27 1.44(3) . ?
C26 Br23 1.992(9) . ?
C27 H27 0.9500 . ?
Br21 Br22 0.804(16) . ?
C23' H23' 0.9500 . ?
C23' C24' 1.47(5) . ?
C24' Br24 1.979(10) . ?
C26' H26' 0.9500 . ?
C26' C27' 1.32(5) . ?
C27' H27' 0.9500 . ?
Br24 Br24 2.022(9) 2_675 ?
N11 C102 1.329(9) . ?
N11 C103 1.399(11) . ?
N12 C102 1.331(9) . ?
N12 C104 1.333(12) . ?
N12 C105 1.535(14) . ?
N12 C15A 1.535(14) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C101 C102 1.501(13) . ?
C103 H103 0.9500 . ?
C103 C104 1.296(13) . ?
C104 H104 0.9500 . ?
C105 H10D 0.9900 . ?
C105 H10E 0.9900 . ?
C105 C106 1.498(18) . ?
C106 H10F 0.9900 . ?
C106 H10G 0.9900 . ?
C106 C107 1.497(18) . ?
C107 H10H 0.9900 . ?
C107 H10I 0.9900 . ?
C107 N13 1.537(14) . ?
C108 H108 0.9500 . ?
C108 C109 1.305(14) . ?
C108 N13 1.340(13) . ?
C109 H109 0.9500 . ?
C109 N14 1.407(12) . ?
C110 C111 1.497(14) . ?
C110 N13 1.327(10) . ?
C110 N14 1.330(10) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
N14 C115 1.390(12) . ?
N14 C116 1.331(10) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C15A C112 1.42(4) . ?
C112 H11D 0.9900 . ?
C112 H11E 0.9900 . ?
C112 C113 1.494(19) . ?
C113 H11F 0.9900 . ?
C113 H11G 0.9900 . ?
C113 N15 1.535(15) . ?
C114 H114 0.9500 . ?
C114 C115 1.305(14) . ?
C114 N15 1.329(13) . ?
C115 H115 0.9500 . ?
C116 C117 1.508(14) . ?
C116 N15 1.38(3) . ?
C117 H11H 0.9800 . ?
C117 H11I 0.9800 . ?
C117 H11J 0.9800 . ?
N21 C202 1.322(9) . ?
N21 C203 1.392(11) . ?
N22 C202 1.327(9) . ?
N22 C204 1.329(12) . ?
N22 C205 1.541(14) . ?
N22 C207 1.533(14) 2_565 ?
C201 H20A 0.9800 . ?
C201 H20B 0.9800 . ?
C201 H20C 0.9800 . ?
C201 C202 1.500(13) . ?
C203 H203 0.9500 . ?
C203 C204 1.303(13) . ?
C204 H204 0.9500 . ?
C205 H20D 0.9900 . ?
C205 H20E 0.9900 . ?
C205 C206 1.493(18) . ?
C206 H20F 0.9900 . ?
C206 H20G 0.9900 . ?
C206 C207 1.499(19) . ?
C207 H20H 0.9900 . ?
C207 H20I 0.9900 . ?
N31 C302 1.320(9) . ?
N31 C303 1.404(11) . ?
N32 C302 1.333(9) . ?
N32 C304 1.326(12) . ?
N32 C305 1.56(3) . ?
N32 C307 1.525(14) 2_665 ?
C301 H30A 0.9800 . ?
C301 H30B 0.9800 . ?
C301 H30C 0.9800 . ?
C301 C302 1.497(13) . ?
C303 H303 0.9500 . ?
C303 C304 1.302(13) . ?
C304 H304 0.9500 . ?
C305 H30D 0.9900 . ?
C305 H30E 0.9900 . ?
C305 C306 1.488(18) . ?
C306 H30F 0.9900 . ?
C306 H30G 0.9900 . ?
C306 C307 1.499(18) . ?
C307 H30H 0.9900 . ?
C307 H30I 0.9900 . ?
