#------------------------------------------------------------------------------
#$Date: 2025-11-29 21:51:05 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303787 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/98/7719828.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_7719828
loop_
_publ_author_name
'Bakija, Marija'
'Perić, Berislav'
'Rinkovec, Tamara'
'Sanders, Ernest'
'Kokan, Zoran'
'Štefanić, Zoran'
'Vianello, Robert'
'Kirin, Srećko I'
_publ_section_title
;
 Induction of helical chirality in tetrahedral transition metal complexes
 with non-bridging monodentate oxazolines.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17083
_journal_page_last               17101
_journal_paper_doi               10.1039/d5dt02399h
_journal_volume                  54
_journal_year                    2025
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C50 H54 Br2 N6 O14 Zn'
_chemical_formula_sum            'C50 H54 Br2 N6 O14 Zn'
_chemical_formula_weight         1188.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-09-18 deposited with the CCDC.	2025-11-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.198(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.9588(3)
_cell_length_b                   11.8825(3)
_cell_length_c                   23.1348(12)
_cell_measurement_reflns_used    5427
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      63.1420
_cell_measurement_theta_min      4.5580
_cell_volume                     2675.86(18)
_computing_cell_refinement       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0868
_diffrn_reflns_av_unetI/netI     0.1124
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13531
_diffrn_reflns_point_group_measured_fraction_full 0.682
_diffrn_reflns_point_group_measured_fraction_max 0.682
_diffrn_reflns_theta_full        63.426
_diffrn_reflns_theta_max         63.426
_diffrn_reflns_theta_min         4.203
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.968
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87250
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_description       plate
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.905
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.123
_refine_ls_abs_structure_details
;
 Flack x determined using 900 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     681
_refine_ls_number_reflns         5960
_refine_ls_number_restraints     565
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0721
_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)+(0.1324P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1852
_refine_ls_wR_factor_ref         0.2032
_reflns_Friedel_coverage         0.354
_reflns_Friedel_fraction_full    0.377
_reflns_Friedel_fraction_max     0.377
_reflns_number_gt                4957
_reflns_number_total             5960
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02399h4.cif
_cod_data_source_block           Zn_1m2A2_Br2
_cod_depositor_comments
'Adding full bibliography for 7719815--7719833.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7719828
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
Zn Zn 0.3349(2) -0.00944(15) 0.15834(9) 0.0263(5) Uani 1 1 d . . . . .
Br1 Br 0.48898(18) -0.03069(16) 0.09386(8) 0.0372(4) Uani 1 1 d . . . . .
Br2 Br 0.09945(16) -0.03965(16) 0.11656(8) 0.0363(5) Uani 1 1 d . . . . .
O1O1 O 0.4759(13) -0.1817(10) 0.3210(6) 0.036(3) Uani 1 1 d . . . . .
C2O1 C 0.4841(16) -0.1075(13) 0.2797(8) 0.026(3) Uani 1 1 d . . . . .
N3O1 N 0.3940(12) -0.1123(10) 0.2310(6) 0.022(2) Uani 1 1 d . . . . .
C4O1 C 0.3106(19) -0.2182(14) 0.2314(8) 0.029(3) Uani 1 1 d . . . . .
H4O1 H 0.212394 -0.200118 0.223432 0.035 Uiso 1 1 calc R U . . .
C5O1 C 0.361(2) -0.2558(16) 0.2974(8) 0.038(4) Uani 1 1 d . . . . .
H5OA H 0.287956 -0.246949 0.319115 0.045 Uiso 1 1 calc R U . . .
H5OB H 0.389719 -0.333911 0.299659 0.045 Uiso 1 1 calc R U . . .
C1B1 C 0.339(2) -0.3003(13) 0.1874(8) 0.029(3) Uani 1 1 d . . . . .
C2B1 C 0.236(2) -0.3317(17) 0.1401(9) 0.043(4) Uani 1 1 d . . . . .
H2B1 H 0.147796 -0.303377 0.137098 0.052 Uiso 1 1 calc R U . . .
C3B1 C 0.263(3) -0.4051(19) 0.0972(11) 0.060(5) Uani 1 1 d . . . . .
H3B1 H 0.190614 -0.430012 0.067683 0.072 Uiso 1 1 calc R U . . .
C4B1 C 0.389(3) -0.4403(18) 0.0973(12) 0.062(5) Uani 1 1 d . . . . .
H4B1 H 0.407228 -0.483859 0.066496 0.075 Uiso 1 1 calc R U . . .
C5B1 C 0.494(3) -0.4098(16) 0.1456(11) 0.054(5) Uani 1 1 d . . . . .
H5B1 H 0.581454 -0.438481 0.147851 0.065 Uiso 1 1 calc R U . . .
C6B1 C 0.472(2) -0.3410(16) 0.1884(11) 0.046(4) Uani 1 1 d . . . . .
H6B1 H 0.544526 -0.320115 0.218827 0.055 Uiso 1 1 calc R U . . .
C11 C 0.5919(14) -0.0233(14) 0.2952(7) 0.027(3) Uani 1 1 d . . . . .
C21 C 0.6495(16) 0.0312(12) 0.2523(8) 0.026(3) Uani 1 1 d . . . . .
H21 H 0.613538 0.016832 0.212498 0.031 Uiso 1 1 calc R U . . .
C31 C 0.7581(16) 0.1055(13) 0.2674(8) 0.026(3) Uani 1 1 d . . . . .
C41 C 0.8137(18) 0.1234(15) 0.3262(8) 0.032(3) Uani 1 1 d . . . . .
H41 H 0.888280 0.171788 0.336428 0.038 Uiso 1 1 calc R U . . .
C51 C 0.7625(16) 0.0717(14) 0.3711(8) 0.029(3) Uani 1 1 d . . . . .
C61 C 0.6545(16) -0.0025(14) 0.3553(8) 0.030(3) Uani 1 1 d . . . . .
H61 H 0.621754 -0.039891 0.384812 0.036 Uiso 1 1 calc R U . . .
C71 C 0.8228(17) 0.1645(13) 0.2237(9) 0.030(3) Uani 1 1 d . . . . .
O11 O 0.9154(16) 0.2346(11) 0.2397(6) 0.048(4) Uani 1 1 d . . . . .
N11 N 0.7798(17) 0.1405(13) 0.1663(8) 0.036(3) Uani 1 1 d D . . . .
H1N1 H 0.708(15) 0.106(18) 0.147(9) 0.07(8) Uiso 1 1 d D . . . .
C81 C 0.8319(19) 0.2009(15) 0.1213(9) 0.036(3) Uani 1 1 d . . . . .
H81 H 0.932521 0.199198 0.132024 0.043 Uiso 1 1 calc R U . . .
C91 C 0.787(2) 0.1458(16) 0.0613(9) 0.044(4) Uani 1 1 d . . . . .
H91A H 0.818302 0.190215 0.032039 0.066 Uiso 1 1 calc R U . . .
H91B H 0.689050 0.140255 0.051522 0.066 Uiso 1 1 calc R U . . .
H91C H 0.826666 0.071788 0.062457 0.066 Uiso 1 1 calc R U . . .
C101 C 0.786(2) 0.3237(15) 0.1174(10) 0.040(4) Uani 1 1 d . . . . .
O21 O 0.6949(13) 0.3618(11) 0.1386(7) 0.044(3) Uani 1 1 d . . . . .
O31 O 0.856(2) 0.3827(13) 0.0865(11) 0.087(7) Uani 1 1 d . . . . .
C111 C 0.809(4) 0.500(2) 0.0710(17) 0.105(12) Uani 1 1 d . . . . .
H11A H 0.831928 0.521006 0.034117 0.158 Uiso 1 1 calc R U . . .
H11B H 0.853973 0.550617 0.101502 0.158 Uiso 1 1 calc R U . . .
H11C H 0.711492 0.504938 0.067389 0.158 Uiso 1 1 calc R U . . .
C121 C 0.8367(18) 0.0882(15) 0.4332(9) 0.032(3) Uani 1 1 d . . . . .
O41 O 0.9558(14) 0.1182(12) 0.4463(6) 0.045(3) Uani 1 1 d . . . . .
N21 N 0.7607(15) 0.0716(15) 0.4757(7) 0.039(3) Uani 1 1 d D . . . .
H2N1 H 0.674(5) 0.062(18) 0.466(9) 0.047 Uiso 1 1 d D U . . .
C131 C 0.821(2) 0.0845(18) 0.5382(9) 0.043(4) Uani 1 1 d . . . . .
H131 H 0.920264 0.071723 0.543751 0.052 Uiso 1 1 calc R U . . .
C141 C 0.799(3) 0.206(2) 0.5585(10) 0.066(7) Uani 1 1 d . . . . .
H14A H 0.845287 0.215612 0.599097 0.099 Uiso 1 1 calc R U . . .
H14B H 0.702830 0.220288 0.554622 0.099 Uiso 1 1 calc R U . . .
H14C H 0.836245 0.258780 0.534355 0.099 Uiso 1 1 calc R U . . .
C151 C 0.765(2) -0.0004(18) 0.5735(9) 0.042(4) Uani 1 1 d . . . . .
O51 O 0.6882(18) -0.0743(14) 0.5536(7) 0.071(5) Uani 1 1 d . . . . .
O61 O 0.821(2) 0.0133(16) 0.6302(7) 0.088(7) Uani 1 1 d . . . . .
C161 C 0.775(3) -0.063(3) 0.6713(12) 0.086(10) Uani 1 1 d . . . . .
H16A H 0.814016 -0.040499 0.711139 0.129 Uiso 1 1 calc R U . . .
H16B H 0.805471 -0.138345 0.665050 0.129 Uiso 1 1 calc R U . . .
H16C H 0.676991 -0.061985 0.664822 0.129 Uiso 1 1 calc R U . . .
O1O2 O 0.3920(14) 0.2913(10) 0.2591(6) 0.037(3) Uani 1 1 d . . . . .
C2O2 C 0.3456(16) 0.1869(13) 0.2435(8) 0.026(3) Uani 1 1 d . . . . .
N3O2 N 0.3578(12) 0.1478(10) 0.1942(6) 0.022(2) Uani 1 1 d . . . . .
C4O2 C 0.4214(16) 0.2389(14) 0.1626(8) 0.026(3) Uani 1 1 d . . . . .
H4O2 H 0.512754 0.215060 0.158065 0.032 Uiso 1 1 calc R U . . .
C5O2 C 0.435(2) 0.3375(16) 0.2076(9) 0.042(4) Uani 1 1 d . . . . .
H5OC H 0.529521 0.363621 0.218089 0.051 Uiso 1 1 calc R U . . .
H5OD H 0.376811 0.399988 0.191117 0.051 Uiso 1 1 calc R U . . .
C1B2 C 0.3326(16) 0.2644(14) 0.1028(7) 0.026(3) Uani 1 1 d . . . . .
C2B2 C 0.3964(19) 0.2596(16) 0.0533(8) 0.035(4) Uani 1 1 d . . . . .
H2B2 H 0.488436 0.239675 0.058332 0.042 Uiso 1 1 calc R U . . .
C3B2 C 0.320(2) 0.2849(17) -0.0025(9) 0.041(4) Uani 1 1 d . . . . .
H3B2 H 0.359741 0.282897 -0.035239 0.049 Uiso 1 1 calc R U . . .
C4B2 C 0.187(2) 0.3122(18) -0.0086(10) 0.043(4) Uani 1 1 d . . . . .
H4B2 H 0.137111 0.327544 -0.046490 0.051 Uiso 1 1 calc R U . . .
C5B2 C 0.119(2) 0.3191(19) 0.0380(10) 0.046(5) Uani 1 1 d . . . . .
H5B2 H 0.026805 0.340091 0.032778 0.055 Uiso 1 1 calc R U . . .
C6B2 C 0.2011(18) 0.2913(15) 0.0942(9) 0.035(4) Uani 1 1 d . . . . .
H6B2 H 0.160098 0.292174 0.126747 0.041 Uiso 1 1 calc R U . . .
C12 C 0.2834(17) 0.1270(14) 0.2892(8) 0.029(3) Uani 1 1 d . . . . .
C22 C 0.1814(18) 0.0520(13) 0.2733(8) 0.029(3) Uani 1 1 d . . . . .
H22 H 0.147873 0.036364 0.233462 0.035 Uiso 1 1 calc R U . . .
C32 C 0.1252(16) -0.0027(13) 0.3162(7) 0.026(3) Uani 1 1 d . . . . .
C42 C 0.1794(15) 0.0196(13) 0.3755(8) 0.025(3) Uani 1 1 d . . . . .
H42 H 0.143862 -0.017185 0.404499 0.030 Uiso 1 1 calc R U . . .
C52 C 0.2859(16) 0.0962(14) 0.3921(8) 0.029(3) Uani 1 1 d . . . . .
C62 C 0.3413(18) 0.1486(14) 0.3491(8) 0.032(3) Uani 1 1 d . . . . .
H62 H 0.415463 0.197404 0.359622 0.038 Uiso 1 1 calc R U . . .
C72 C 0.0148(17) -0.0893(13) 0.3025(8) 0.027(3) Uani 1 1 d . . . . .
O12 O -0.0313(13) -0.1349(11) 0.3418(6) 0.038(3) Uani 1 1 d . . . . .
N12 N -0.0377(16) -0.1152(12) 0.2449(8) 0.034(3) Uani 1 1 d D . . . .
H1N2 H -0.01(2) -0.083(16) 0.216(6) 0.05(7) Uiso 1 1 d D . . . .
C82 C -0.137(2) -0.2003(13) 0.2289(9) 0.032(3) Uani 1 1 d . . . . .
H82 H -0.215314 -0.180479 0.246631 0.039 Uiso 1 1 calc R U . . .
C92 C -0.192(2) -0.2084(16) 0.1623(9) 0.039(4) Uani 1 1 d . . . . .
H92A H -0.254422 -0.270727 0.153784 0.059 Uiso 1 1 calc R U . . .
H92B H -0.116775 -0.219528 0.142935 0.059 Uiso 1 1 calc R U . . .
H92C H -0.239249 -0.140073 0.148254 0.059 Uiso 1 1 calc R U . . .
C102 C -0.089(2) -0.3130(14) 0.2517(9) 0.033(4) Uani 1 1 d . . . . .
O22 O 0.0291(14) -0.3439(11) 0.2580(7) 0.046(3) Uani 1 1 d . . . . .
O32 O -0.1891(14) -0.3808(12) 0.2613(7) 0.050(4) Uani 1 1 d . . . . .
C112 C -0.152(3) -0.4976(19) 0.2773(13) 0.073(7) Uani 1 1 d . . . . .
H11D H -0.233287 -0.540189 0.278009 0.110 Uiso 1 1 calc R U . . .
H11E H -0.091817 -0.499715 0.315707 0.110 Uiso 1 1 calc R U . . .
H11F H -0.105588 -0.529517 0.248698 0.110 Uiso 1 1 calc R U . . .
C122 C 0.3515(18) 0.1209(16) 0.4559(9) 0.037(4) Uani 1 1 d . . . . .
O42 O 0.4757(13) 0.1256(11) 0.4719(6) 0.045(3) Uani 1 1 d . . . . .
N22 N 0.2605(16) 0.1370(14) 0.4917(7) 0.037(3) Uani 1 1 d D . . . .
H2N2 H 0.178(8) 0.138(17) 0.471(8) 0.044 Uiso 1 1 d D U . . .
C132 C 0.314(2) 0.1594(16) 0.5537(8) 0.038(3) Uani 1 1 d . . . . .
H132 H 0.391519 0.211217 0.556561 0.046 Uiso 1 1 calc R U . . .
C142 C 0.206(2) 0.218(2) 0.5806(11) 0.057(5) Uani 1 1 d . . . . .
H14D H 0.245213 0.237100 0.620943 0.086 Uiso 1 1 calc R U . . .
H14E H 0.129496 0.168365 0.579194 0.086 Uiso 1 1 calc R U . . .
H14F H 0.176176 0.285008 0.558605 0.086 Uiso 1 1 calc R U . . .
C152 C 0.366(2) 0.0560(17) 0.5868(9) 0.041(4) Uani 1 1 d . . . . .
O52 O 0.440(3) 0.0528(17) 0.6350(8) 0.103(9) Uani 1 1 d . . . . .
O62 O 0.3061(19) -0.0378(15) 0.5620(7) 0.077(5) Uani 1 1 d . . . . .
C162 C 0.351(5) -0.140(3) 0.5934(18) 0.118(15) Uani 1 1 d . . . . .
H16D H 0.285365 -0.198260 0.580060 0.177 Uiso 1 1 calc R U . . .
H16E H 0.357926 -0.127496 0.635020 0.177 Uiso 1 1 calc R U . . .
H16F H 0.438769 -0.160965 0.586344 0.177 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 0.0181 0.0091 '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 -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
N3O2 Zn N3O1 103.0(5) . . ?
N3O2 Zn Br2 108.7(3) . . ?
N3O1 Zn Br2 109.3(4) . . ?
N3O2 Zn Br1 108.8(4) . . ?
N3O1 Zn Br1 109.8(4) . . ?
Br2 Zn Br1 116.38(10) . . ?
C2O1 O1O1 C5O1 107.4(13) . . ?
N3O1 C2O1 O1O1 117.9(15) . . ?
N3O1 C2O1 C11 126.0(15) . . ?
O1O1 C2O1 C11 116.0(14) . . ?
C2O1 N3O1 C4O1 108.3(13) . . ?
C2O1 N3O1 Zn 135.7(11) . . ?
C4O1 N3O1 Zn 115.9(10) . . ?
C1B1 C4O1 N3O1 111.0(15) . . ?
C1B1 C4O1 C5O1 114.5(15) . . ?
N3O1 C4O1 C5O1 100.5(13) . . ?
O1O1 C5O1 C4O1 104.8(14) . . ?
C2B1 C1B1 C6B1 117.4(18) . . ?
C2B1 C1B1 C4O1 120.1(18) . . ?
C6B1 C1B1 C4O1 122.2(17) . . ?
C1B1 C2B1 C3B1 121(2) . . ?
C4B1 C3B1 C2B1 122(2) . . ?
C3B1 C4B1 C5B1 118(2) . . ?
C6B1 C5B1 C4B1 122(2) . . ?
C5B1 C6B1 C1B1 120(2) . . ?
C21 C11 C61 116.8(15) . . ?
C21 C11 C2O1 122.2(14) . . ?
C61 C11 C2O1 120.6(15) . . ?
C31 C21 C11 122.0(16) . . ?
C41 C31 C21 118.6(17) . . ?
C41 C31 C71 117.4(16) . . ?
C21 C31 C71 123.9(16) . . ?
C31 C41 C51 122.5(17) . . ?
C61 C51 C41 118.1(16) . . ?
C61 C51 C121 122.9(17) . . ?
C41 C51 C121 118.6(16) . . ?
C51 C61 C11 121.9(17) . . ?
O11 C71 N11 120.1(18) . . ?
O11 C71 C31 121.1(17) . . ?
N11 C71 C31 118.8(15) . . ?
C71 N11 C81 121.4(16) . . ?
N11 C81 C91 111.4(15) . . ?
N11 C81 C101 111.6(16) . . ?
C91 C81 C101 109.6(17) . . ?
O21 C101 O31 123.6(18) . . ?
O21 C101 C81 125.1(18) . . ?
O31 C101 C81 111.3(17) . . ?
C101 O31 C111 117.6(18) . . ?
O41 C121 N21 121.2(17) . . ?
O41 C121 C51 122.8(18) . . ?
N21 C121 C51 115.9(15) . . ?
C121 N21 C131 121.5(15) . . ?
N21 C131 C151 110.6(16) . . ?
N21 C131 C141 110.1(18) . . ?
C151 C131 C141 112.2(19) . . ?
O51 C151 O61 125(2) . . ?
O51 C151 C131 125.2(19) . . ?
O61 C151 C131 109.8(17) . . ?
C151 O61 C161 116.8(18) . . ?
C2O2 O1O2 C5O2 105.8(14) . . ?
N3O2 C2O2 O1O2 119.2(16) . . ?
N3O2 C2O2 C12 126.2(15) . . ?
O1O2 C2O2 C12 114.5(15) . . ?
C2O2 N3O2 C4O2 107.6(13) . . ?
C2O2 N3O2 Zn 133.0(11) . . ?
C4O2 N3O2 Zn 118.8(11) . . ?
C1B2 C4O2 N3O2 111.2(12) . . ?
C1B2 C4O2 C5O2 114.5(15) . . ?
N3O2 C4O2 C5O2 101.7(13) . . ?
O1O2 C5O2 C4O2 105.3(13) . . ?
C6B2 C1B2 C2B2 119.0(17) . . ?
C6B2 C1B2 C4O2 123.9(17) . . ?
C2B2 C1B2 C4O2 117.1(15) . . ?
C3B2 C2B2 C1B2 119.1(17) . . ?
C4B2 C3B2 C2B2 119(2) . . ?
C3B2 C4B2 C5B2 124(2) . . ?
C4B2 C5B2 C6B2 114.2(18) . . ?
C1B2 C6B2 C5B2 123.9(19) . . ?
C22 C12 C62 121.3(17) . . ?
C22 C12 C2O2 121.3(16) . . ?
C62 C12 C2O2 117.3(15) . . ?
C12 C22 C32 120.5(17) . . ?
C42 C32 C22 118.8(15) . . ?
C42 C32 C72 117.2(15) . . ?
C22 C32 C72 123.9(16) . . ?
C52 C42 C32 120.8(16) . . ?
C62 C52 C42 119.7(17) . . ?
C62 C52 C122 117.3(16) . . ?
C42 C52 C122 122.9(17) . . ?
C52 C62 C12 118.9(16) . . ?
O12 C72 N12 119.9(16) . . ?
O12 C72 C32 121.5(16) . . ?
N12 C72 C32 118.6(16) . . ?
C72 N12 C82 121.5(16) . . ?
N12 C82 C102 113.4(16) . . ?
N12 C82 C92 113.0(16) . . ?
C102 C82 C92 108.8(15) . . ?
O22 C102 O32 122.5(16) . . ?
O22 C102 C82 123.3(18) . . ?
O32 C102 C82 114.1(17) . . ?
C102 O32 C112 117.1(17) . . ?
O42 C122 N22 124.9(18) . . ?
O42 C122 C52 120.6(18) . . ?
N22 C122 C52 114.5(15) . . ?
C122 N22 C132 118.5(15) . . ?
N22 C132 C152 112.0(17) . . ?
N22 C132 C142 110.4(16) . . ?
C152 C132 C142 111.7(18) . . ?
O52 C152 O62 120(2) . . ?
O52 C152 C132 126(2) . . ?
O62 C152 C132 113.2(17) . . ?
C152 O62 C162 115.0(18) . . ?
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
Zn N3O2 2.037(13) . ?
Zn N3O1 2.060(14) . ?
Zn Br2 2.367(3) . ?
Zn Br1 2.368(3) . ?
O1O1 C2O1 1.31(2) . ?
O1O1 C5O1 1.46(2) . ?
C2O1 N3O1 1.29(2) . ?
C2O1 C11 1.46(2) . ?
N3O1 C4O1 1.51(2) . ?
C4O1 C1B1 1.48(2) . ?
C4O1 C5O1 1.57(2) . ?
C1B1 C2B1 1.38(3) . ?
C1B1 C6B1 1.40(3) . ?
C2B1 C3B1 1.39(3) . ?
C3B1 C4B1 1.32(4) . ?
C4B1 C5B1 1.41(4) . ?
C5B1 C6B1 1.34(3) . ?
C11 C21 1.41(2) . ?
C11 C61 1.42(2) . ?
C21 C31 1.38(2) . ?
C31 C41 1.37(3) . ?
C31 C71 1.48(3) . ?
C41 C51 1.39(3) . ?
C51 C61 1.38(2) . ?
C51 C121 1.48(2) . ?
C71 O11 1.24(2) . ?
C71 N11 1.34(2) . ?
N11 C81 1.45(3) . ?
C81 C91 1.51(3) . ?
C81 C101 1.52(3) . ?
C101 O21 1.21(2) . ?
C101 O31 1.30(3) . ?
O31 C111 1.49(3) . ?
C121 O41 1.21(2) . ?
C121 N21 1.38(3) . ?
N21 C131 1.45(2) . ?
C131 C151 1.48(3) . ?
C131 C141 1.55(3) . ?
C151 O51 1.19(2) . ?
C151 O61 1.32(3) . ?
O61 C161 1.45(3) . ?
O1O2 C2O2 1.35(2) . ?
O1O2 C5O2 1.46(2) . ?
C2O2 N3O2 1.26(2) . ?
C2O2 C12 1.51(2) . ?
N3O2 C4O2 1.52(2) . ?
C4O2 C1B2 1.51(2) . ?
C4O2 C5O2 1.55(2) . ?
C1B2 C6B2 1.32(2) . ?
C1B2 C2B2 1.42(3) . ?
C2B2 C3B2 1.39(3) . ?
C3B2 C4B2 1.34(3) . ?
C4B2 C5B2 1.39(3) . ?
C5B2 C6B2 1.42(3) . ?
C12 C22 1.34(2) . ?
C12 C62 1.41(3) . ?
C22 C32 1.40(2) . ?
C32 C42 1.39(2) . ?
C32 C72 1.49(2) . ?
C42 C52 1.39(2) . ?
C52 C62 1.38(3) . ?
C52 C122 1.51(3) . ?
C72 O12 1.23(2) . ?
C72 N12 1.36(2) . ?
N12 C82 1.41(2) . ?
C82 C102 1.48(2) . ?
C82 C92 1.52(3) . ?
C102 O22 1.21(2) . ?
C102 O32 1.33(2) . ?
O32 C112 1.46(3) . ?
C122 O42 1.22(2) . ?
C122 N22 1.36(3) . ?
N22 C132 1.45(2) . ?
C132 C152 1.48(3) . ?
C132 C142 1.51(3) . ?
C152 O52 1.20(3) . ?
C152 O62 1.33(3) . ?
O62 C162 1.43(3) . ?
