#------------------------------------------------------------------------------
#$Date: 2024-01-06 11:06:15 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288863 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/28/7062835.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_7062835
loop_
_publ_author_name
'Barman, Souvik'
'Bag, Jayanta'
'Das, Dhiraj'
'Pal, Kuntal'
_publ_section_title
;
 Highly selective solvent free catalysis of CO2 and CS2 fixation under
 mild conditions using electronically varied zinc complexes
;
_journal_issue                   45
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              20952
_journal_page_last               20965
_journal_paper_doi               10.1039/D3NJ04231F
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C18 H13 Br N5 O2 Zn, C16 H36 N'
_chemical_formula_sum            'C34 H49 Br N6 O2 Zn'
_chemical_formula_weight         719.07
_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   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2g32vj
_audit_creation_date             2023-10-09
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-10-10 deposited with the CCDC.	2023-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                91.334(3)
_cell_angle_beta                 97.550(4)
_cell_angle_gamma                107.982(3)
_cell_formula_units_Z            2
_cell_length_a                   8.5795(9)
_cell_length_b                   11.9384(12)
_cell_length_c                   18.0751(17)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    144.99
_cell_measurement_theta_max      34.10
_cell_measurement_theta_min      2.61
_cell_volume                     1741.6(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      144.99
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.805
_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  0.0346
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.805
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            25538
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.805
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.665
_diffrn_reflns_theta_min         2.613
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.891
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_correction_T_min  0.6141
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0970 before and 0.0487 after correction.
The Ratio of minimum to maximum transmission is 0.8223.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_description       needle
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         12050
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0365
_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)+(0.0310P)²+0.8729P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0938
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9486
_reflns_number_total             12050
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj04231f2.cif
_cod_data_source_block           3OMe
_cod_depositor_comments
'Adding full bibliography for 7062834--7062837.cif.'
_cod_database_code               7062835
_shelx_shelxl_version_number     2016/6
_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.
;
_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
2.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C23(H23A,H23B),
 C24(H24A,H24B), C25(H25A,H25B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B),
  C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C10(H10), C11(H11), C15(H15), C16(H16), C17(H17), C18(H18)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C22(H22A,H22B,H22C), C26(H26A,H26B,H26C), C30(H30A,H30B,
 H30C), C34(H34A,H34B,H34C)
;
_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
Br1 Br 0.14058(2) 0.46922(2) 0.14727(2) 0.02983(5) Uani 1 1 d . . . . .
Zn1 Zn 0.40807(2) 0.44963(2) 0.19589(2) 0.02018(5) Uani 1 1 d . . . . .
O1 O 0.36902(15) 0.32230(10) 0.26533(6) 0.0225(2) Uani 1 1 d . . . . .
O2 O 0.22487(15) 0.12049(10) 0.31766(7) 0.0251(2) Uani 1 1 d . . . . .
N1 N 0.49735(16) 0.57061(12) 0.29388(8) 0.0204(3) Uani 1 1 d . . . . .
N2 N 0.60591(18) 0.57562(13) 0.16432(8) 0.0251(3) Uani 1 1 d . . . . .
N3 N 0.47803(18) 0.36092(13) 0.10291(8) 0.0236(3) Uani 1 1 d . . . . .
N4 N 0.8805(3) 0.85858(16) 0.17089(12) 0.0456(5) Uani 1 1 d . . . . .
N5 N 0.7225(2) 0.85735(14) 0.37214(9) 0.0342(4) Uani 1 1 d . . . . .
C1 C 0.32631(18) 0.32823(14) 0.33187(8) 0.0187(3) Uani 1 1 d . . . . .
C2 C 0.35606(19) 0.43320(14) 0.37779(9) 0.0199(3) Uani 1 1 d . . . . .
C3 C 0.4506(2) 0.54885(14) 0.35864(9) 0.0209(3) Uani 1 1 d . . . . .
H3 H 0.480064 0.612440 0.395712 0.025 Uiso 1 1 calc R U . . .
C4 C 0.6816(2) 0.55553(16) 0.10113(10) 0.0282(4) Uani 1 1 d . . . . .
H4A H 0.801731 0.570553 0.116675 0.034 Uiso 1 1 calc R U . . .
H4B H 0.667543 0.610105 0.062277 0.034 Uiso 1 1 calc R U . . .
C5 C 0.6626(2) 0.67325(15) 0.20867(9) 0.0231(3) Uani 1 1 d . . . . .
C6 C 0.7861(2) 0.77718(16) 0.18857(10) 0.0289(4) Uani 1 1 d . . . . .
C7 C 0.6058(2) 0.67756(14) 0.27757(9) 0.0222(3) Uani 1 1 d . . . . .
C8 C 0.6699(2) 0.77753(15) 0.32908(10) 0.0244(3) Uani 1 1 d . . . . .
C9 C 0.3031(2) 0.42746(16) 0.44903(9) 0.0245(3) Uani 1 1 d . . . . .
H9 H 0.322990 0.498527 0.478725 0.029 Uiso 1 1 calc R U . . .
C10 C 0.2242(2) 0.32220(17) 0.47603(9) 0.0274(3) Uani 1 1 d . . . . .
H10 H 0.187639 0.320437 0.523499 0.033 Uiso 1 1 calc R U . . .
C11 C 0.1975(2) 0.21662(16) 0.43313(9) 0.0247(3) Uani 1 1 d . . . . .
H11 H 0.145273 0.143096 0.452261 0.030 Uiso 1 1 calc R U . . .
C12 C 0.24659(19) 0.21913(14) 0.36336(9) 0.0205(3) Uani 1 1 d . . . . .
C13 C 0.1473(3) 0.00957(16) 0.34549(12) 0.0327(4) Uani 1 1 d . . . . .
H13A H 0.215795 -0.001148 0.390904 0.049 Uiso 1 1 calc R U . . .
H13B H 0.134555 -0.053830 0.307540 0.049 Uiso 1 1 calc R U . . .
H13C H 0.038033 0.007289 0.357181 0.049 Uiso 1 1 calc R U . . .
C14 C 0.6014(2) 0.42951(16) 0.06992(9) 0.0249(3) Uani 1 1 d . . . . .
C15 C 0.6555(3) 0.3869(2) 0.00897(10) 0.0349(4) Uani 1 1 d . . . . .
H15 H 0.744946 0.436352 -0.012770 0.042 Uiso 1 1 calc R U . . .
C16 C 0.5776(3) 0.2724(2) -0.01931(11) 0.0407(5) Uani 1 1 d . . . . .
H16 H 0.612066 0.242043 -0.061152 0.049 Uiso 1 1 calc R U . . .
C17 C 0.4482(3) 0.20150(19) 0.01382(11) 0.0363(4) Uani 1 1 d . . . . .
H17 H 0.392325 0.122255 -0.004960 0.044 Uiso 1 1 calc R U . . .
C18 C 0.4027(2) 0.24893(17) 0.07478(10) 0.0281(3) Uani 1 1 d . . . . .
H18 H 0.314636 0.200527 0.097807 0.034 Uiso 1 1 calc R U . . .
N6 N 0.73941(16) 0.18805(12) 0.26502(7) 0.0193(2) Uani 1 1 d . . . . .
C19 C 0.56256(19) 0.12417(14) 0.22944(9) 0.0211(3) Uani 1 1 d . . . . .
H19A H 0.549061 0.144672 0.176741 0.025 Uiso 1 1 calc R U . . .
H19B H 0.487075 0.153770 0.255517 0.025 Uiso 1 1 calc R U . . .
C20 C 0.5092(2) -0.00962(15) 0.23086(10) 0.0244(3) Uani 1 1 d . . . . .
H20A H 0.498995 -0.032416 0.282750 0.029 Uiso 1 1 calc R U . . .
H20B H 0.593690 -0.039865 0.212858 0.029 Uiso 1 1 calc R U . . .
C21 C 0.3431(2) -0.06340(16) 0.18097(10) 0.0274(3) Uani 1 1 d . . . . .
H21A H 0.266207 -0.020301 0.192047 0.033 Uiso 1 1 calc R U . . .
H21B H 0.359223 -0.054178 0.127939 0.033 Uiso 1 1 calc R U . . .
C22 C 0.2664(3) -0.19390(17) 0.19262(12) 0.0340(4) Uani 1 1 d . . . . .
H22A H 0.345871 -0.235765 0.185658 0.051 Uiso 1 1 calc R U . . .
H22B H 0.165917 -0.227180 0.156271 0.051 Uiso 1 1 calc R U . . .
H22C H 0.238125 -0.202647 0.243422 0.051 Uiso 1 1 calc R U . . .
C23 C 0.7619(2) 0.32016(14) 0.26399(9) 0.0223(3) Uani 1 1 d . . . . .
H23A H 0.766015 0.342629 0.211738 0.027 Uiso 1 1 calc R U . . .
H23B H 0.662590 0.333800 0.279751 0.027 Uiso 1 1 calc R U . . .
C24 C 0.9138(2) 0.40193(15) 0.31274(10) 0.0241(3) Uani 1 1 d . . . . .
H24A H 1.015561 0.395250 0.295471 0.029 Uiso 1 1 calc R U . . .
H24B H 0.914482 0.380313 0.365297 0.029 Uiso 1 1 calc R U . . .
C25 C 0.9080(2) 0.52793(16) 0.30718(12) 0.0307(4) Uani 1 1 d . . . . .
H25A H 0.910620 0.548778 0.254566 0.037 Uiso 1 1 calc R U . . .
H25B H 0.802068 0.531690 0.321395 0.037 Uiso 1 1 calc R U . . .
C26 C 1.0500(3) 0.61793(18) 0.35658(13) 0.0395(5) Uani 1 1 d . . . . .
H26A H 1.048102 0.598095 0.408826 0.059 Uiso 1 1 calc R U . . .
H26B H 1.038528 0.696651 0.351443 0.059 Uiso 1 1 calc R U . . .
H26C H 1.155285 0.617250 0.341396 0.059 Uiso 1 1 calc R U . . .
C27 C 0.7708(2) 0.15327(14) 0.34435(9) 0.0208(3) Uani 1 1 d . . . . .
H27A H 0.887089 0.196135 0.365569 0.025 Uiso 1 1 calc R U . . .
H27B H 0.757590 0.067849 0.342689 0.025 Uiso 1 1 calc R U . . .
C28 C 0.6585(2) 0.17766(16) 0.39657(9) 0.0244(3) Uani 1 1 d . . . . .
H28A H 0.543390 0.125935 0.380652 0.029 Uiso 1 1 calc R U . . .
H28B H 0.659796 0.260720 0.394368 0.029 Uiso 1 1 calc R U . . .
C29 C 0.7175(2) 0.15491(18) 0.47624(10) 0.0288(4) Uani 1 1 d . . . . .
H29A H 0.830535 0.209734 0.492685 0.035 Uiso 1 1 calc R U . . .
H29B H 0.723009 0.073330 0.477386 0.035 Uiso 1 1 calc R U . . .
C30 C 0.6027(3) 0.17139(19) 0.53026(11) 0.0346(4) Uani 1 1 d . . . . .
H30A H 0.594227 0.251291 0.528086 0.052 Uiso 1 1 calc R U . . .
H30B H 0.647488 0.159976 0.581234 0.052 Uiso 1 1 calc R U . . .
H30C H 0.492585 0.113508 0.516161 0.052 Uiso 1 1 calc R U . . .
C31 C 0.8642(2) 0.15719(15) 0.22198(9) 0.0224(3) Uani 1 1 d . . . . .
H31A H 0.975506 0.213529 0.239745 0.027 Uiso 1 1 calc R U . . .
H31B H 0.867211 0.077451 0.234312 0.027 Uiso 1 1 calc R U . . .
C32 C 0.8297(2) 0.15896(17) 0.13731(9) 0.0261(3) Uani 1 1 d . . . . .
H32A H 0.812924 0.234803 0.124016 0.031 Uiso 1 1 calc R U . . .
H32B H 0.727360 0.094376 0.117566 0.031 Uiso 1 1 calc R U . . .
C33 C 0.9750(2) 0.14376(17) 0.10228(10) 0.0298(4) Uani 1 1 d . . . . .
H33A H 1.078214 0.205298 0.124841 0.036 Uiso 1 1 calc R U . . .
H33B H 0.987144 0.065824 0.113386 0.036 Uiso 1 1 calc R U . . .
C34 C 0.9505(3) 0.1526(2) 0.01802(12) 0.0461(6) Uani 1 1 d . . . . .
H34A H 0.847155 0.092905 -0.004370 0.069 Uiso 1 1 calc R U . . .
H34B H 1.043703 0.139329 -0.002786 0.069 Uiso 1 1 calc R U . . .
H34C H 0.944937 0.231371 0.006904 0.069 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'
Br Br -0.2901 2.4595 '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
O1 Zn1 Br1 107.51(4) . . ?
O1 Zn1 N1 86.61(5) . . ?
O1 Zn1 N2 137.82(6) . . ?
O1 Zn1 N3 99.65(5) . . ?
N1 Zn1 Br1 105.11(4) . . ?
N1 Zn1 N3 145.66(5) . . ?
N2 Zn1 Br1 114.24(4) . . ?
N2 Zn1 N1 77.32(5) . . ?
N2 Zn1 N3 75.58(6) . . ?
N3 Zn1 Br1 105.03(4) . . ?
C1 O1 Zn1 125.93(10) . . ?
C12 O2 C13 116.74(14) . . ?
C3 N1 Zn1 124.46(11) . . ?
C3 N1 C7 124.22(15) . . ?
C7 N1 Zn1 111.25(10) . . ?
C4 N2 Zn1 122.02(12) . . ?
C5 N2 Zn1 114.74(11) . . ?
C5 N2 C4 123.16(15) . . ?
C14 N3 Zn1 115.21(12) . . ?
C14 N3 C18 118.58(15) . . ?
C18 N3 Zn1 126.09(11) . . ?
O1 C1 C2 125.94(14) . . ?
O1 C1 C12 117.87(14) . . ?
C2 C1 C12 116.16(14) . . ?
C1 C2 C3 123.48(14) . . ?
C9 C2 C1 120.34(15) . . ?
C9 C2 C3 116.01(15) . . ?
N1 C3 C2 123.67(15) . . ?
N1 C3 H3 118.2 . . ?
C2 C3 H3 118.2 . . ?
N2 C4 H4A 109.9 . . ?
N2 C4 H4B 109.9 . . ?
N2 C4 C14 109.15(14) . . ?
H4A C4 H4B 108.3 . . ?
C14 C4 H4A 109.9 . . ?
C14 C4 H4B 109.9 . . ?
N2 C5 C6 121.53(15) . . ?
N2 C5 C7 120.04(15) . . ?
C7 C5 C6 118.42(16) . . ?
N4 C6 C5 178.1(2) . . ?
N1 C7 C5 113.74(15) . . ?
N1 C7 C8 123.57(15) . . ?
C5 C7 C8 122.24(15) . . ?
N5 C8 C7 178.57(19) . . ?
C2 C9 H9 119.2 . . ?
C10 C9 C2 121.59(16) . . ?
C10 C9 H9 119.2 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.54(15) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.32(15) . . ?
C12 C11 H11 119.8 . . ?
O2 C12 C1 113.81(13) . . ?
O2 C12 C11 124.20(15) . . ?
C11 C12 C1 121.99(15) . . ?
O2 C13 H13A 109.5 . . ?
O2 C13 H13B 109.5 . . ?
O2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 C4 117.81(14) . . ?
N3 C14 C15 121.76(17) . . ?
C15 C14 C4 120.43(16) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.14(18) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.38(18) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 120.8 . . ?
C18 C17 C16 118.41(19) . . ?
C18 C17 H17 120.8 . . ?
N3 C18 C17 122.71(18) . . ?
N3 C18 H18 118.6 . . ?
C17 C18 H18 118.6 . . ?
C19 N6 C23 106.60(12) . . ?
C19 N6 C31 111.44(12) . . ?
C27 N6 C19 110.80(12) . . ?
C27 N6 C23 110.84(12) . . ?
C27 N6 C31 106.98(12) . . ?
C31 N6 C23 110.25(12) . . ?
N6 C19 H19A 108.5 . . ?
N6 C19 H19B 108.5 . . ?
N6 C19 C20 115.20(13) . . ?
H19A C19 H19B 107.5 . . ?
C20 C19 H19A 108.5 . . ?
C20 C19 H19B 108.5 . . ?
C19 C20 H20A 109.7 . . ?
C19 C20 H20B 109.7 . . ?
C19 C20 C21 109.61(14) . . ?
H20A C20 H20B 108.2 . . ?
C21 C20 H20A 109.7 . . ?
C21 C20 H20B 109.7 . . ?
C20 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 C20 111.83(16) . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N6 C23 H23A 108.2 . . ?
N6 C23 H23B 108.2 . . ?
H23A C23 H23B 107.3 . . ?
C24 C23 N6 116.38(13) . . ?
C24 C23 H23A 108.2 . . ?
C24 C23 H23B 108.2 . . ?
C23 C24 H24A 110.1 . . ?
C23 C24 H24B 110.1 . . ?
C23 C24 C25 108.12(14) . . ?
H24A C24 H24B 108.4 . . ?
C25 C24 H24A 110.1 . . ?
C25 C24 H24B 110.1 . . ?
C24 C25 H25A 108.9 . . ?
C24 C25 H25B 108.9 . . ?
H25A C25 H25B 107.8 . . ?
C26 C25 C24 113.18(16) . . ?
C26 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N6 C27 H27A 108.5 . . ?
N6 C27 H27B 108.5 . . ?
N6 C27 C28 115.04(13) . . ?
H27A C27 H27B 107.5 . . ?
C28 C27 H27A 108.5 . . ?
C28 C27 H27B 108.5 . . ?
C27 C28 H28A 109.7 . . ?
C27 C28 H28B 109.7 . . ?
C27 C28 C29 109.79(14) . . ?
H28A C28 H28B 108.2 . . ?
C29 C28 H28A 109.7 . . ?
C29 C28 H28B 109.7 . . ?
C28 C29 H29A 109.3 . . ?
C28 C29 H29B 109.3 . . ?
C28 C29 C30 111.78(16) . . ?
H29A C29 H29B 107.9 . . ?
C30 C29 H29A 109.3 . . ?
C30 C29 H29B 109.3 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N6 C31 H31A 108.4 . . ?
N6 C31 H31B 108.4 . . ?
H31A C31 H31B 107.5 . . ?
C32 C31 N6 115.40(13) . . ?
C32 C31 H31A 108.4 . . ?
C32 C31 H31B 108.4 . . ?
C31 C32 H32A 109.7 . . ?
C31 C32 H32B 109.7 . . ?
C31 C32 C33 109.94(14) . . ?
H32A C32 H32B 108.2 . . ?
C33 C32 H32A 109.7 . . ?
C33 C32 H32B 109.7 . . ?
C32 C33 H33A 109.3 . . ?
C32 C33 H33B 109.3 . . ?
H33A C33 H33B 107.9 . . ?
C34 C33 C32 111.72(17) . . ?
C34 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
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
Br1 Zn1 2.4299(4) . ?
Zn1 O1 1.9706(11) . ?
Zn1 N1 2.1566(14) . ?
Zn1 N2 2.0463(14) . ?
Zn1 N3 2.2094(14) . ?
O1 C1 1.3092(18) . ?
O2 C12 1.372(2) . ?
O2 C13 1.423(2) . ?
N1 C3 1.293(2) . ?
N1 C7 1.393(2) . ?
N2 C4 1.436(2) . ?
N2 C5 1.320(2) . ?
N3 C14 1.342(2) . ?
N3 C18 1.346(2) . ?
N4 C6 1.140(2) . ?
N5 C8 1.151(2) . ?
C1 C2 1.422(2) . ?
C1 C12 1.440(2) . ?
C2 C3 1.445(2) . ?
C2 C9 1.417(2) . ?
C3 H3 0.9500 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C14 1.508(3) . ?
C5 C6 1.451(2) . ?
C5 C7 1.401(2) . ?
C7 C8 1.415(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.366(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.404(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.379(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.393(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.375(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(3) . ?
C18 H18 0.9500 . ?
N6 C19 1.518(2) . ?
N6 C23 1.530(2) . ?
N6 C27 1.515(2) . ?
N6 C31 1.529(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.522(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.525(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.524(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.517(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.525(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.516(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.517(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.522(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.525(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.522(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.526(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.521(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
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 O1 C1 C2 -24.1(2) . . . . ?
Zn1 O1 C1 C12 158.09(11) . . . . ?
Zn1 N1 C3 C2 11.9(2) . . . . ?
Zn1 N1 C7 C5 -14.41(17) . . . . ?
Zn1 N1 C7 C8 173.14(13) . . . . ?
Zn1 N2 C4 C14 -4.6(2) . . . . ?
Zn1 N2 C5 C6 -171.02(13) . . . . ?
Zn1 N2 C5 C7 10.1(2) . . . . ?
Zn1 N3 C14 C4 2.32(19) . . . . ?
Zn1 N3 C14 C15 -177.92(14) . . . . ?
Zn1 N3 C18 C17 176.46(14) . . . . ?
O1 C1 C2 C3 -4.9(3) . . . . ?
O1 C1 C2 C9 179.96(15) . . . . ?
O1 C1 C12 O2 -0.3(2) . . . . ?
O1 C1 C12 C11 179.89(15) . . . . ?
N2 C4 C14 N3 1.1(2) . . . . ?
N2 C4 C14 C15 -178.65(17) . . . . ?
N2 C5 C7 N1 3.6(2) . . . . ?
N2 C5 C7 C8 176.12(16) . . . . ?
N3 C14 C15 C16 1.6(3) . . . . ?
C1 C2 C3 N1 10.0(3) . . . . ?
C1 C2 C9 C10 0.7(3) . . . . ?
C2 C1 C12 O2 -178.33(13) . . . . ?
C2 C1 C12 C11 1.8(2) . . . . ?
C2 C9 C10 C11 1.3(3) . . . . ?
C3 N1 C7 C5 168.51(15) . . . . ?
C3 N1 C7 C8 -3.9(3) . . . . ?
C3 C2 C9 C10 -174.80(16) . . . . ?
C4 N2 C5 C6 12.4(3) . . . . ?
C4 N2 C5 C7 -166.48(16) . . . . ?
C4 C14 C15 C16 -178.61(18) . . . . ?
C5 N2 C4 C14 171.80(16) . . . . ?
C6 C5 C7 N1 -175.32(15) . . . . ?
C6 C5 C7 C8 -2.8(2) . . . . ?
C7 N1 C3 C2 -171.41(15) . . . . ?
C9 C2 C3 N1 -174.66(16) . . . . ?
C9 C10 C11 C12 -1.7(3) . . . . ?
C10 C11 C12 O2 -179.76(15) . . . . ?
C10 C11 C12 C1 0.1(3) . . . . ?
C12 C1 C2 C3 172.94(14) . . . . ?
C12 C1 C2 C9 -2.2(2) . . . . ?
C13 O2 C12 C1 179.79(14) . . . . ?
C13 O2 C12 C11 -0.4(2) . . . . ?
C14 N3 C18 C17 0.6(3) . . . . ?
C14 C15 C16 C17 -0.6(3) . . . . ?
C15 C16 C17 C18 -0.3(3) . . . . ?
C16 C17 C18 N3 0.4(3) . . . . ?
C18 N3 C14 C4 178.63(15) . . . . ?
C18 N3 C14 C15 -1.6(3) . . . . ?
N6 C19 C20 C21 -169.28(14) . . . . ?
N6 C23 C24 C25 -176.89(14) . . . . ?
N6 C27 C28 C29 -172.22(14) . . . . ?
N6 C31 C32 C33 172.14(14) . . . . ?
C19 N6 C23 C24 165.82(14) . . . . ?
C19 N6 C27 C28 -58.61(18) . . . . ?
C19 N6 C31 C32 45.47(18) . . . . ?
C19 C20 C21 C22 -168.13(15) . . . . ?
C23 N6 C19 C20 -174.96(13) . . . . ?
C23 N6 C27 C28 59.52(17) . . . . ?
C23 N6 C31 C32 -72.68(17) . . . . ?
C23 C24 C25 C26 177.31(16) . . . . ?
C27 N6 C19 C20 -54.28(17) . . . . ?
C27 N6 C23 C24 45.16(18) . . . . ?
C27 N6 C31 C32 166.72(14) . . . . ?
C27 C28 C29 C30 -176.71(16) . . . . ?
C31 N6 C19 C20 64.71(17) . . . . ?
C31 N6 C23 C24 -73.09(17) . . . . ?
C31 N6 C27 C28 179.74(14) . . . . ?
C31 C32 C33 C34 -176.46(17) . . . . ?
