#------------------------------------------------------------------------------
#$Date: 2021-01-07 08:26:44 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260773 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/40/7704049.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_7704049
loop_
_publ_author_name
'Braun, Jason D.'
'Gray, Paul A.'
'Sidhu, Baldeep K.'
'Nemez, Dion B.'
'Herbert, David E.'
_publ_section_title
;
 Zn-Templated synthesis of substituted (2,6-diimine)pyridine proligands
 and evaluation of their iron complexes as anolytes for flow battery
 applications.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16175
_journal_page_last               16183
_journal_paper_doi               10.1039/d0dt00543f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C21 H17 Br2 Cl2 N3 Zn, 0.5(C2 H3 N)'
_chemical_formula_sum            'C22 H18.5 Br2 Cl2 N3.5 Zn'
_chemical_formula_weight         627.99
_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
_audit_creation_date             2020-01-24
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-10 deposited with the CCDC.	2020-04-12 downloaded from the CCDC.
;
_cell_angle_alpha                92.855(2)
_cell_angle_beta                 110.335(2)
_cell_angle_gamma                102.818(2)
_cell_formula_units_Z            4
_cell_length_a                   12.9613(7)
_cell_length_b                   14.5938(6)
_cell_length_c                   15.1144(7)
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    151(2)
_cell_measurement_theta_max      30.53
_cell_measurement_theta_min      2.64
_cell_volume                     2588.7(2)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker D8 Quest ECO CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_av_unetI/netI     0.1025
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34726
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.721
_diffrn_reflns_theta_min         2.639
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.257
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.3803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1137 before and 0.0633 after correction.
The Ratio of minimum to maximum transmission is 0.5097.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_description       Rod
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.609
_refine_diff_density_min         -1.156
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         15756
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1361
_refine_ls_R_factor_gt           0.0708
_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)+(0.0093P)²+12.0571P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1345
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9160
_reflns_number_total             15756
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00543f2.cif
_cod_data_source_block           1c
_cod_depositor_comments
'Adding full bibliography for 7704046--7704050.cif.'
_cod_original_formula_sum        'C22 H18.50 Br2 Cl2 N3.50 Zn'
_cod_database_code               7704049
_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   0.515
_shelx_estimated_absorpt_t_min   0.155
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C14(H14), C15(H15), C17(H17),
 C18(H18), C20(H20), C21(H21), C25(H25), C26(H26), C27(H27), C32(H32), C33(H33),
  C35(H35), C36(H36), C38(H38), C39(H39), C41(H41), C42(H42)
2.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C9(H9A,H9B,H9C), C23(H23A,H23B,H23C), C30(H30A,H30B,H30C),
 C43(H43A,H43B,H43C)
;
_platon_squeeze_void_probe_radius 1.20
_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 0.35535(7) -0.05628(5) 0.37165(5) 0.05091(18) Uani 1 1 d . . . . .
Br2 Br 0.27368(7) 0.20289(5) 1.17763(5) 0.0562(2) Uani 1 1 d . . . . .
C1 C 0.1962(4) 0.3368(4) 0.4869(4) 0.0268(11) Uani 1 1 d . . . . .
C2 C 0.2054(5) 0.3548(4) 0.3929(4) 0.0353(13) Uani 1 1 d . . . . .
H2A H 0.142012 0.379951 0.355555 0.053 Uiso 1 1 calc GR . . . .
H2B H 0.202579 0.295229 0.358071 0.053 Uiso 1 1 calc GR . . . .
H2C H 0.277594 0.400928 0.403473 0.053 Uiso 1 1 calc GR . . . .
C3 C 0.1696(4) 0.4103(3) 0.5413(4) 0.0247(10) Uani 1 1 d . . . . .
C4 C 0.1523(4) 0.4959(4) 0.5117(4) 0.0323(12) Uani 1 1 d . . . . .
H4 H 0.154850 0.510841 0.451869 0.039 Uiso 1 1 calc R . . . .
C5 C 0.1315(5) 0.5589(4) 0.5700(4) 0.0367(13) Uani 1 1 d . . . . .
H5 H 0.118732 0.617430 0.550082 0.044 Uiso 1 1 calc R . . . .
C6 C 0.1290(4) 0.5377(4) 0.6575(4) 0.0337(13) Uani 1 1 d . . . . .
H6 H 0.114289 0.580322 0.698375 0.040 Uiso 1 1 calc R . . . .
C7 C 0.1492(4) 0.4508(3) 0.6832(4) 0.0264(11) Uani 1 1 d . . . . .
C8 C 0.1581(4) 0.4230(3) 0.7793(4) 0.0289(11) Uani 1 1 d . . . . .
C9 C 0.1427(5) 0.4897(4) 0.8480(4) 0.0353(13) Uani 1 1 d . . . . .
H9A H 0.202038 0.549249 0.863077 0.053 Uiso 1 1 calc GR . . . .
H9B H 0.148193 0.461536 0.906468 0.053 Uiso 1 1 calc GR . . . .
H9C H 0.067741 0.502421 0.819895 0.053 Uiso 1 1 calc GR . . . .
C10 C 0.2416(4) 0.1900(4) 0.4849(4) 0.0277(11) Uani 1 1 d . . . . .
C11 C 0.3506(5) 0.2052(4) 0.4857(4) 0.0380(14) Uani 1 1 d . . . . .
H11 H 0.402581 0.265801 0.510097 0.046 Uiso 1 1 calc R . . . .
C12 C 0.3846(5) 0.1319(4) 0.4508(5) 0.0410(14) Uani 1 1 d . . . . .
H12 H 0.459720 0.141306 0.451240 0.049 Uiso 1 1 calc R . . . .
C13 C 0.3069(5) 0.0455(4) 0.4156(4) 0.0324(12) Uani 1 1 d . . . . .
C14 C 0.1975(5) 0.0288(4) 0.4133(4) 0.0328(12) Uani 1 1 d . . . . .
H14 H 0.145454 -0.031616 0.387840 0.039 Uiso 1 1 calc R . . . .
C15 C 0.1647(5) 0.1022(4) 0.4490(4) 0.0313(12) Uani 1 1 d . . . . .
H15 H 0.089617 0.092230 0.448772 0.038 Uiso 1 1 calc R . . . .
C16 C 0.2009(5) 0.3116(4) 0.8835(4) 0.0295(11) Uani 1 1 d . . . . .
C17 C 0.1185(5) 0.2423(4) 0.8981(5) 0.0417(14) Uani 1 1 d . . . . .
H17 H 0.047436 0.216323 0.847589 0.050 Uiso 1 1 calc R . . . .
C18 C 0.1393(6) 0.2106(4) 0.9857(5) 0.0452(16) Uani 1 1 d . . . . .
H18 H 0.082094 0.164451 0.996455 0.054 Uiso 1 1 calc R . . . .
C19 C 0.2429(5) 0.2465(4) 1.0567(4) 0.0371(13) Uani 1 1 d . . . . .
C20 C 0.3275(5) 0.3143(4) 1.0440(5) 0.0413(14) Uani 1 1 d . . . . .
H20 H 0.399324 0.338152 1.094215 0.050 Uiso 1 1 calc R . . . .
C21 C 0.3057(5) 0.3464(4) 0.9570(4) 0.0392(14) Uani 1 1 d . . . . .
H21 H 0.363039 0.393089 0.947141 0.047 Uiso 1 1 calc R . . . .
Cl1 Cl 0.40126(11) 0.29535(9) 0.74917(10) 0.0338(3) Uani 1 1 d . . . . .
Cl2 Cl 0.10093(11) 0.12413(9) 0.66470(10) 0.0333(3) Uani 1 1 d . . . . .
N1 N 0.2094(3) 0.2632(3) 0.5265(3) 0.0266(9) Uani 1 1 d . . . . .
N2 N 0.1675(3) 0.3899(3) 0.6262(3) 0.0256(9) Uani 1 1 d . . . . .
N3 N 0.1813(4) 0.3434(3) 0.7932(3) 0.0279(9) Uani 1 1 d . . . . .
Zn1 Zn 0.21214(5) 0.26816(4) 0.67526(4) 0.02491(13) Uani 1 1 d . . . . .
Br3 Br 0.17908(7) 0.66813(5) 0.31977(5) 0.05349(19) Uani 1 1 d . . . . .
Br4 Br 0.14237(5) 0.44184(4) 1.14987(4) 0.03787(14) Uani 1 1 d . . . . .
C22 C 0.3236(4) 0.9603(3) 0.7341(4) 0.0230(10) Uani 1 1 d . . . . .
C23 C 0.3445(5) 1.0263(4) 0.6672(4) 0.0302(11) Uani 1 1 d . . . . .
H23A H 0.283156 1.058700 0.646704 0.045 Uiso 1 1 calc GR . . . .
H23B H 0.346590 0.990575 0.611522 0.045 Uiso 1 1 calc GR . . . .
H23C H 0.417407 1.073395 0.699157 0.045 Uiso 1 1 calc GR . . . .
C24 C 0.3464(4) 0.9994(3) 0.8339(4) 0.0232(10) Uani 1 1 d . . . . .
C25 C 0.3847(4) 1.0956(3) 0.8686(4) 0.0285(11) Uani 1 1 d . . . . .
H25 H 0.396160 1.141241 0.827969 0.034 Uiso 1 1 calc R . . . .
C26 C 0.4058(4) 1.1237(4) 0.9629(4) 0.0312(12) Uani 1 1 d . . . . .
H26 H 0.433276 1.189136 0.988208 0.037 Uiso 1 1 calc R . . . .
C27 C 0.3871(4) 1.0567(4) 1.0208(4) 0.0285(11) Uani 1 1 d . . . . .
H27 H 0.401735 1.074927 1.086135 0.034 Uiso 1 1 calc R . . . .
C28 C 0.3460(4) 0.9615(4) 0.9807(4) 0.0250(10) Uani 1 1 d . . . . .
C29 C 0.3192(4) 0.8817(4) 1.0344(4) 0.0268(11) Uani 1 1 d . . . . .
C30 C 0.3352(5) 0.9044(4) 1.1364(4) 0.0343(12) Uani 1 1 d . . . . .
H30A H 0.412127 0.944554 1.171316 0.051 Uiso 1 1 calc GR . . . .
H30B H 0.324619 0.845485 1.164258 0.051 Uiso 1 1 calc GR . . . .
H30C H 0.279214 0.938219 1.140605 0.051 Uiso 1 1 calc GR . . . .
C31 C 0.2633(4) 0.8232(3) 0.6215(4) 0.0260(11) Uani 1 1 d . . . . .
C32 C 0.1640(5) 0.8244(4) 0.5478(4) 0.0312(12) Uani 1 1 d . . . . .
H32 H 0.113317 0.857449 0.558935 0.037 Uiso 1 1 calc R . . . .
C33 C 0.1383(5) 0.7779(4) 0.4581(4) 0.0336(12) Uani 1 1 d . . . . .
H33 H 0.069724 0.777573 0.407412 0.040 Uiso 1 1 calc R . . . .
C34 C 0.2141(5) 0.7321(4) 0.4438(4) 0.0344(13) Uani 1 1 d . . . . .
C35 C 0.3128(5) 0.7283(4) 0.5165(4) 0.0327(12) Uani 1 1 d . . . . .
H35 H 0.362888 0.694648 0.505016 0.039 Uiso 1 1 calc R . . . .
C36 C 0.3370(4) 0.7742(4) 0.6058(4) 0.0305(12) Uani 1 1 d . . . . .
H36 H 0.404280 0.772285 0.656815 0.037 Uiso 1 1 calc R . . . .
C37 C 0.2523(4) 0.7172(3) 1.0294(4) 0.0266(11) Uani 1 1 d . . . . .
C38 C 0.3290(5) 0.6635(4) 1.0636(4) 0.0356(13) Uani 1 1 d . . . . .
H38 H 0.403071 0.682491 1.061684 0.043 Uiso 1 1 calc R . . . .
C39 C 0.2973(5) 0.5814(4) 1.1010(4) 0.0389(14) Uani 1 1 d . . . . .
H39 H 0.349399 0.543844 1.125211 0.047 Uiso 1 1 calc R . . . .
C40 C 0.1886(4) 0.5554(4) 1.1023(4) 0.0276(11) Uani 1 1 d . . . . .
C41 C 0.1122(5) 0.6083(4) 1.0673(4) 0.0320(12) Uani 1 1 d . . . . .
H41 H 0.037691 0.589197 1.068327 0.038 Uiso 1 1 calc R . . . .
C42 C 0.1446(5) 0.6901(4) 1.0302(4) 0.0321(12) Uani 1 1 d . . . . .
H42 H 0.092194 0.727281 1.005498 0.038 Uiso 1 1 calc R . . . .
Cl3 Cl 0.37899(11) 0.69707(10) 0.84034(10) 0.0356(3) Uani 1 1 d . . . . .
Cl4 Cl 0.07592(11) 0.73625(10) 0.76730(11) 0.0367(3) Uani 1 1 d . . . . .
N4 N 0.2895(3) 0.8698(3) 0.7149(3) 0.0246(9) Uani 1 1 d . . . . .
N5 N 0.3267(3) 0.9353(3) 0.8906(3) 0.0223(8) Uani 1 1 d . . . . .
N6 N 0.2840(3) 0.7999(3) 0.9873(3) 0.0275(9) Uani 1 1 d . . . . .
Zn2 Zn 0.26436(5) 0.79246(4) 0.83428(4) 0.02381(13) Uani 1 1 d . . . . .
C43 C 0.0039(7) 0.9660(6) 0.8176(6) 0.067(2) Uani 1 1 d . . . . .
H43A H -0.011547 0.907652 0.774890 0.101 Uiso 1 1 calc GR . . . .
H43B H 0.054527 1.017702 0.802084 0.101 Uiso 1 1 calc GR . . . .
H43C H -0.067824 0.982460 0.809583 0.101 Uiso 1 1 calc GR . . . .
C44 C 0.0577(6) 0.9513(5) 0.9151(6) 0.0476(17) Uani 1 1 d . . . . .
N7 N 0.0998(5) 0.9409(5) 0.9921(5) 0.0573(16) Uani 1 1 d . . . . .
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'
Cl Cl 0.1484 0.1585 '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'
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
C3 C1 C2 118.8(4) . . ?
N1 C1 C2 126.0(5) . . ?
N1 C1 C3 115.2(5) . . ?
C4 C3 C1 124.8(5) . . ?
N2 C3 C1 114.7(4) . . ?
N2 C3 C4 120.4(5) . . ?
C5 C4 C3 119.1(5) . . ?
C4 C5 C6 120.5(5) . . ?
C5 C6 C7 117.1(5) . . ?
C6 C7 C8 122.1(5) . . ?
N2 C7 C6 122.1(5) . . ?
N2 C7 C8 115.7(4) . . ?
C9 C8 C7 118.4(4) . . ?
N3 C8 C7 114.6(5) . . ?
N3 C8 C9 127.0(5) . . ?
C11 C10 C15 120.6(5) . . ?
C11 C10 N1 119.8(5) . . ?
C15 C10 N1 119.5(5) . . ?
C10 C11 C12 120.0(5) . . ?
C13 C12 C11 118.3(5) . . ?
C12 C13 Br1 118.2(4) . . ?
C14 C13 Br1 119.0(4) . . ?
C14 C13 C12 122.7(5) . . ?
C13 C14 C15 118.5(5) . . ?
C10 C15 C14 119.8(5) . . ?
C17 C16 C21 119.1(5) . . ?
C17 C16 N3 120.8(5) . . ?
C21 C16 N3 120.0(5) . . ?
C18 C17 C16 120.3(6) . . ?
C19 C18 C17 119.2(6) . . ?
C18 C19 Br2 119.8(5) . . ?
C18 C19 C20 122.0(6) . . ?
C20 C19 Br2 118.2(5) . . ?
C21 C20 C19 118.5(6) . . ?
C20 C21 C16 120.9(5) . . ?
C1 N1 C10 121.0(4) . . ?
C1 N1 Zn1 116.3(4) . . ?
C10 N1 Zn1 121.7(3) . . ?
C3 N2 Zn1 119.4(3) . . ?
C7 N2 C3 120.8(4) . . ?
C7 N2 Zn1 119.5(3) . . ?
C8 N3 C16 120.6(5) . . ?
C8 N3 Zn1 116.2(4) . . ?
C16 N3 Zn1 122.6(3) . . ?
Cl1 Zn1 N3 96.55(12) . . ?
Cl2 Zn1 Cl1 119.41(5) . . ?
Cl2 Zn1 N1 99.72(11) . . ?
Cl2 Zn1 N3 99.01(11) . . ?
N1 Zn1 Cl1 96.97(11) . . ?
N1 Zn1 N3 147.58(15) . . ?
N2 Zn1 Cl1 111.14(12) . . ?
N2 Zn1 Cl2 129.44(12) . . ?
N2 Zn1 N1 73.75(16) . . ?
N2 Zn1 N3 73.90(16) . . ?
C23 C22 C24 119.1(4) . . ?
N4 C22 C23 125.6(5) . . ?
N4 C22 C24 115.2(4) . . ?
C25 C24 C22 123.8(4) . . ?
N5 C24 C22 115.7(4) . . ?
N5 C24 C25 120.5(5) . . ?
C26 C25 C24 118.9(5) . . ?
C25 C26 C27 120.0(5) . . ?
C26 C27 C28 118.2(5) . . ?
C27 C28 C29 123.8(5) . . ?
N5 C28 C27 121.5(5) . . ?
N5 C28 C29 114.7(4) . . ?
C30 C29 C28 118.8(5) . . ?
N6 C29 C28 115.4(5) . . ?
N6 C29 C30 125.8(5) . . ?
C32 C31 C36 120.0(5) . . ?
C32 C31 N4 120.6(5) . . ?
C36 C31 N4 119.3(5) . . ?
C33 C32 C31 120.3(5) . . ?
C34 C33 C32 118.5(5) . . ?
C33 C34 Br3 118.6(4) . . ?
C33 C34 C35 122.4(5) . . ?
C35 C34 Br3 118.9(4) . . ?
C36 C35 C34 118.5(5) . . ?
C35 C36 C31 120.2(5) . . ?
C38 C37 N6 119.3(5) . . ?
C42 C37 C38 120.9(5) . . ?
C42 C37 N6 119.6(5) . . ?
C37 C38 C39 119.6(5) . . ?
C40 C39 C38 118.8(5) . . ?
C39 C40 Br4 119.5(4) . . ?
C41 C40 Br4 119.1(4) . . ?
C41 C40 C39 121.4(5) . . ?
C40 C41 C42 119.3(5) . . ?
C37 C42 C41 119.8(5) . . ?
C22 N4 C31 120.9(4) . . ?
C22 N4 Zn2 115.7(3) . . ?
C31 N4 Zn2 123.3(3) . . ?
C24 N5 Zn2 119.1(3) . . ?
C28 N5 C24 121.1(4) . . ?
C28 N5 Zn2 119.8(3) . . ?
C29 N6 C37 121.2(4) . . ?
C29 N6 Zn2 116.2(3) . . ?
C37 N6 Zn2 122.5(3) . . ?
Cl3 Zn2 N4 98.37(11) . . ?
Cl4 Zn2 Cl3 120.52(6) . . ?
Cl4 Zn2 N4 97.51(11) . . ?
Cl4 Zn2 N6 99.19(11) . . ?
N5 Zn2 Cl3 122.22(12) . . ?
N5 Zn2 Cl4 117.26(12) . . ?
N5 Zn2 N4 74.19(15) . . ?
N5 Zn2 N6 73.81(15) . . ?
N6 Zn2 Cl3 96.45(12) . . ?
N6 Zn2 N4 147.90(15) . . ?
N7 C44 C43 179.2(8) . . ?
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 C13 1.909(6) . ?
Br2 C19 1.905(6) . ?
C1 C2 1.498(7) . ?
C1 C3 1.490(8) . ?
C1 N1 1.271(6) . ?
C3 C4 1.386(7) . ?
C3 N2 1.339(6) . ?
C4 C5 1.375(8) . ?
C5 C6 1.382(8) . ?
C6 C7 1.398(7) . ?
C7 C8 1.501(7) . ?
C7 N2 1.322(7) . ?
C8 C9 1.481(8) . ?
C8 N3 1.273(6) . ?
C10 C11 1.377(7) . ?
C10 C15 1.385(7) . ?
C10 N1 1.422(7) . ?
C11 C12 1.391(8) . ?
C12 C13 1.373(8) . ?
C13 C14 1.373(8) . ?
C14 C15 1.387(8) . ?
C16 C17 1.385(7) . ?
C16 C21 1.388(8) . ?
C16 N3 1.420(7) . ?
C17 C18 1.382(8) . ?
C18 C19 1.363(9) . ?
C19 C20 1.379(8) . ?
C20 C21 1.374(8) . ?
Cl1 Zn1 2.2439(14) . ?
Cl2 Zn1 2.2324(13) . ?
N1 Zn1 2.234(4) . ?
N2 Zn1 2.081(4) . ?
N3 Zn1 2.245(4) . ?
Br3 C34 1.908(6) . ?
Br4 C40 1.898(5) . ?
C22 C23 1.482(7) . ?
C22 C24 1.488(7) . ?
C22 N4 1.279(6) . ?
C24 C25 1.388(7) . ?
C24 N5 1.343(6) . ?
C25 C26 1.378(8) . ?
C26 C27 1.382(7) . ?
C27 C28 1.394(7) . ?
C28 C29 1.498(7) . ?
C28 N5 1.316(6) . ?
C29 C30 1.492(7) . ?
C29 N6 1.261(7) . ?
C31 C32 1.383(7) . ?
C31 C36 1.388(7) . ?
C31 N4 1.428(6) . ?
C32 C33 1.379(8) . ?
C33 C34 1.371(8) . ?
C34 C35 1.381(8) . ?
C35 C36 1.375(8) . ?
C37 C38 1.378(7) . ?
C37 C42 1.368(7) . ?
C37 N6 1.438(6) . ?
C38 C39 1.391(8) . ?
C39 C40 1.382(8) . ?
C40 C41 1.369(7) . ?
C41 C42 1.387(7) . ?
Cl3 Zn2 2.2337(14) . ?
Cl4 Zn2 2.2300(14) . ?
N4 Zn2 2.255(4) . ?
N5 Zn2 2.078(4) . ?
N6 Zn2 2.231(4) . ?
C43 C44 1.446(11) . ?
C44 N7 1.135(9) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 0.500 249 101 ' '
