#------------------------------------------------------------------------------
#$Date: 2021-10-06 16:43:54 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269608 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/88/7128808.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_7128808
loop_
_publ_author_name
'Berro, Patrick'
'Norouziyanlakvan, Somayeh'
'Rao, Gyaneshwar Kumar'
'Gabidullin, Bulat'
'Richeson, Darrin'
_publ_section_title
;
 Electrocatalytic reduction of CO₂ to CO and
 HCO₂⁻ with Zn(II) complexes displaying cooperative
 ligand reduction.
;
_journal_issue                   73
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9292
_journal_page_last               9295
_journal_paper_doi               10.1039/d1cc03887g
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C18 H17 Br2 N2 P Zn'
_chemical_formula_weight         517.49
_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   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-07-16 deposited with the CCDC.	2021-08-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.223(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2997(12)
_cell_length_b                   17.268(2)
_cell_length_c                   12.0322(15)
_cell_measurement_reflns_used    6864
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.92
_cell_measurement_theta_min      2.19
_cell_volume                     1930.8(4)
_computing_cell_refinement       'APEX II (Bruker, 2009)'
_computing_data_collection       'APEX II (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19945
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.272
_diffrn_reflns_theta_min         1.694
_exptl_absorpt_coefficient_mu    5.495
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.4958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.488
_exptl_crystal_size_mid          0.233
_exptl_crystal_size_min          0.166
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details
;
 Flack x determined using 2967 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         9485
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.903
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0302
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0633
_reflns_Friedel_coverage         0.856
_reflns_Friedel_fraction_full    0.982
_reflns_Friedel_fraction_max     0.859
_reflns_number_gt                7318
_reflns_number_total             9485
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc03887g2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7128808--7128809.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7128808
_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.
;
_shelx_estimated_absorpt_t_min   0.175
_shelx_estimated_absorpt_t_max   0.462
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
C1 C 0.3468(5) 0.3916(3) -0.2201(4) 0.0356(12) Uani 1 1 d . . . . .
H1 H 0.324532 0.444992 -0.229594 0.043 Uiso 1 1 calc R U . . .
C2 C 0.2895(6) 0.3400(3) -0.2960(5) 0.0410(13) Uani 1 1 d . . . . .
H2 H 0.228298 0.356618 -0.356378 0.049 Uiso 1 1 calc R U . . .
C3 C 0.3239(5) 0.2630(3) -0.2815(5) 0.0391(13) Uani 1 1 d . . . . .
H3 H 0.286799 0.225698 -0.333036 0.047 Uiso 1 1 calc R U . . .
C4 C 0.4110(5) 0.2398(3) -0.1937(5) 0.0350(12) Uani 1 1 d . . . . .
H4 H 0.431713 0.186392 -0.182529 0.042 Uiso 1 1 calc R U . . .
C5 C 0.4696(5) 0.2958(3) -0.1201(4) 0.0292(11) Uani 1 1 d . . . . .
C6 C 0.6213(6) 0.1957(3) -0.0304(5) 0.0477(15) Uani 1 1 d . . . . .
H6A H 0.543022 0.159317 -0.016619 0.072 Uiso 1 1 calc R U . . .
H6B H 0.695683 0.191175 0.029172 0.072 Uiso 1 1 calc R U . . .
H6C H 0.662915 0.183577 -0.101929 0.072 Uiso 1 1 calc R U . . .
C7 C 0.8219(5) 0.3273(3) 0.0663(4) 0.0299(11) Uani 1 1 d . . . . .
C8 C 0.8971(6) 0.3537(3) -0.0238(4) 0.0356(12) Uani 1 1 d . . . . .
H8 H 0.846733 0.378065 -0.084356 0.043 Uiso 1 1 calc R U . . .
C9 C 1.0434(6) 0.3448(3) -0.0260(5) 0.0442(14) Uani 1 1 d . . . . .
H9 H 1.093520 0.362028 -0.088660 0.053 Uiso 1 1 calc R U . . .
C10 C 1.1185(6) 0.3107(3) 0.0631(5) 0.0449(14) Uani 1 1 d . . . . .
H10 H 1.220114 0.305466 0.061879 0.054 Uiso 1 1 calc R U . . .
C11 C 1.0458(6) 0.2843(3) 0.1532(5) 0.0448(14) Uani 1 1 d . . . . .
H11 H 1.097107 0.260617 0.213942 0.054 Uiso 1 1 calc R U . . .
C12 C 0.8972(5) 0.2925(3) 0.1552(5) 0.0377(13) Uani 1 1 d . . . . .
H12 H 0.846932 0.274401 0.217312 0.045 Uiso 1 1 calc R U . . .
C13 C 0.5664(5) 0.3112(3) 0.1945(4) 0.0331(12) Uani 1 1 d . . . . .
C14 C 0.6094(6) 0.3543(3) 0.2876(5) 0.0490(15) Uani 1 1 d . . . . .
H14 H 0.671981 0.397287 0.279778 0.059 Uiso 1 1 calc R U . . .
C15 C 0.5615(7) 0.3349(4) 0.3924(5) 0.0598(18) Uani 1 1 d . . . . .
H15 H 0.592903 0.363796 0.456013 0.072 Uiso 1 1 calc R U . . .
C16 C 0.4688(7) 0.2739(4) 0.4031(6) 0.064(2) Uani 1 1 d . . . . .
H16 H 0.436896 0.259972 0.474427 0.077 Uiso 1 1 calc R U . . .
C17 C 0.4223(7) 0.2332(4) 0.3114(6) 0.0601(19) Uani 1 1 d . . . . .
H17 H 0.355577 0.192067 0.319270 0.072 Uiso 1 1 calc R U . . .
C18 C 0.4707(6) 0.2508(3) 0.2070(5) 0.0439(14) Uani 1 1 d . . . . .
H18 H 0.438386 0.221448 0.144058 0.053 Uiso 1 1 calc R U . . .
C19 C -0.0273(6) 0.6629(3) 0.1967(5) 0.0394(13) Uani 1 1 d . . . . .
H19 H -0.036802 0.717593 0.191449 0.047 Uiso 1 1 calc R U . . .
C20 C -0.0947(6) 0.6181(3) 0.1162(5) 0.0425(14) Uani 1 1 d . . . . .
H20 H -0.148569 0.640917 0.055990 0.051 Uiso 1 1 calc R U . . .
C21 C -0.0816(6) 0.5387(3) 0.1257(5) 0.0405(13) Uani 1 1 d . . . . .
H21 H -0.128067 0.505834 0.072203 0.049 Uiso 1 1 calc R U . . .
C22 C -0.0023(5) 0.5078(3) 0.2115(4) 0.0341(12) Uani 1 1 d . . . . .
H22 H 0.005730 0.453187 0.218661 0.041 Uiso 1 1 calc R U . . .
C23 C 0.0680(5) 0.5563(3) 0.2900(4) 0.0266(10) Uani 1 1 d . . . . .
C24 C 0.1933(6) 0.4445(3) 0.3755(5) 0.0402(13) Uani 1 1 d . . . . .
H24A H 0.106811 0.413251 0.385228 0.060 Uiso 1 1 calc R U . . .
H24B H 0.263821 0.433571 0.436143 0.060 Uiso 1 1 calc R U . . .
H24C H 0.234874 0.431732 0.304190 0.060 Uiso 1 1 calc R U . . .
C25 C 0.4230(5) 0.5652(3) 0.4712(4) 0.0301(11) Uani 1 1 d . . . . .
C26 C 0.4897(6) 0.5739(3) 0.3714(5) 0.0413(13) Uani 1 1 d . . . . .
H26 H 0.433676 0.589282 0.307466 0.050 Uiso 1 1 calc R U . . .
C27 C 0.6341(6) 0.5612(3) 0.3617(5) 0.0490(16) Uani 1 1 d . . . . .
H27 H 0.676985 0.566545 0.291744 0.059 Uiso 1 1 calc R U . . .
C28 C 0.7158(6) 0.5407(4) 0.4542(6) 0.0547(17) Uani 1 1 d . . . . .
H28 H 0.816670 0.533768 0.449365 0.066 Uiso 1 1 calc R U . . .
C29 C 0.6510(6) 0.5301(4) 0.5551(6) 0.0585(19) Uani 1 1 d . . . . .
H29 H 0.707490 0.514567 0.618662 0.070 Uiso 1 1 calc R U . . .
C30 C 0.5057(6) 0.5420(3) 0.5635(5) 0.0422(14) Uani 1 1 d . . . . .
H30 H 0.461892 0.534261 0.632695 0.051 Uiso 1 1 calc R U . . .
C31 C 0.1678(5) 0.5586(3) 0.6067(4) 0.0293(11) Uani 1 1 d . . . . .
C32 C 0.0629(5) 0.5010(3) 0.6165(5) 0.0358(12) Uani 1 1 d . . . . .
H32 H 0.032526 0.471615 0.553154 0.043 Uiso 1 1 calc R U . . .
C33 C 0.0034(5) 0.4868(3) 0.7184(5) 0.0408(14) Uani 1 1 d . . . . .
H33 H -0.068759 0.448252 0.724678 0.049 Uiso 1 1 calc R U . . .
C34 C 0.0491(6) 0.5287(3) 0.8101(5) 0.0457(15) Uani 1 1 d . . . . .
H34 H 0.009190 0.518480 0.880121 0.055 Uiso 1 1 calc R U . . .
C35 C 0.1521(6) 0.5852(3) 0.8015(5) 0.0491(15) Uani 1 1 d . . . . .
H35 H 0.183573 0.613443 0.865711 0.059 Uiso 1 1 calc R U . . .
C36 C 0.2104(6) 0.6012(3) 0.7000(5) 0.0384(13) Uani 1 1 d . . . . .
H36 H 0.279536 0.641351 0.694131 0.046 Uiso 1 1 calc R U . . .
N1 N 0.4333(4) 0.3706(2) -0.1324(3) 0.0281(9) Uani 1 1 d . . . . .
N2 N 0.5642(4) 0.2755(2) -0.0331(4) 0.0335(10) Uani 1 1 d . . . . .
N3 N 0.0508(4) 0.6336(2) 0.2821(3) 0.0301(9) Uani 1 1 d . . . . .
N4 N 0.1552(4) 0.5270(2) 0.3770(4) 0.0294(9) Uani 1 1 d . . . . .
P1 P 0.62790(14) 0.34184(7) 0.06068(11) 0.0292(3) Uani 1 1 d . . . . .
P2 P 0.23338(13) 0.58802(7) 0.47343(11) 0.0272(3) Uani 1 1 d . . . . .
Br1 Br 0.65092(6) 0.54364(3) -0.11918(5) 0.04064(14) Uani 1 1 d . . . . .
Br2 Br 0.33225(6) 0.49988(3) 0.08758(5) 0.04574(16) Uani 1 1 d . . . . .
Br3 Br 0.26225(6) 0.80453(3) 0.31736(5) 0.04730(16) Uani 1 1 d . . . . .
Br4 Br -0.04662(6) 0.74721(4) 0.52538(5) 0.05175(18) Uani 1 1 d . . . . .
Zn1 Zn 0.51443(6) 0.45360(3) -0.02321(5) 0.02979(14) Uani 1 1 d . . . . .
Zn2 Zn 0.13335(6) 0.70824(3) 0.40568(5) 0.02994(14) 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
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
N1 C1 C2 123.3(5) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C1 C2 C3 117.5(5) . . ?
C1 C2 H2 121.2 . . ?
C3 C2 H2 121.2 . . ?
C4 C3 C2 120.7(5) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 119.2(5) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 N2 118.4(4) . . ?
N1 C5 C4 120.2(5) . . ?
N2 C5 C4 121.4(5) . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C12 119.2(5) . . ?
C8 C7 P1 117.0(4) . . ?
C12 C7 P1 123.8(4) . . ?
C9 C8 C7 120.6(5) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 120.2(5) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C11 C10 C9 120.0(5) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 119.9(5) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C7 120.1(5) . . ?
C11 C12 H12 120.0 . . ?
C7 C12 H12 120.0 . . ?
C18 C13 C14 118.9(5) . . ?
C18 C13 P1 122.9(4) . . ?
C14 C13 P1 118.0(4) . . ?
C13 C14 C15 120.5(6) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 119.6(6) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C17 C16 C15 120.1(6) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 121.1(6) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C13 C18 C17 119.8(6) . . ?
C13 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
N3 C19 C20 123.3(5) . . ?
N3 C19 H19 118.3 . . ?
C20 C19 H19 118.3 . . ?
C19 C20 C21 117.7(5) . . ?
C19 C20 H20 121.2 . . ?
C21 C20 H20 121.2 . . ?
C22 C21 C20 119.9(5) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 120.2(5) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
N3 C23 N4 118.5(4) . . ?
N3 C23 C22 119.5(5) . . ?
N4 C23 C22 122.0(4) . . ?
N4 C24 H24A 109.5 . . ?
N4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 118.3(5) . . ?
C26 C25 P2 117.4(4) . . ?
C30 C25 P2 124.2(4) . . ?
C27 C26 C25 122.1(5) . . ?
C27 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
C28 C27 C26 119.1(6) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C27 C28 C29 119.9(5) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C30 C29 C28 120.4(6) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C25 120.0(5) . . ?
C29 C30 H30 120.0 . . ?
C25 C30 H30 120.0 . . ?
C36 C31 C32 119.1(5) . . ?
C36 C31 P2 118.2(4) . . ?
C32 C31 P2 122.3(4) . . ?
C33 C32 C31 120.3(5) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C34 C33 C32 119.7(5) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C33 C34 C35 120.6(5) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C34 C35 C36 120.4(5) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C31 120.0(5) . . ?
C35 C36 H36 120.0 . . ?
C31 C36 H36 120.0 . . ?
C5 N1 C1 118.9(4) . . ?
C5 N1 Zn1 120.9(3) . . ?
C1 N1 Zn1 120.1(3) . . ?
C5 N2 C6 118.0(4) . . ?
C5 N2 P1 121.7(3) . . ?
C6 N2 P1 119.9(3) . . ?
C19 N3 C23 119.4(4) . . ?
C19 N3 Zn2 119.2(3) . . ?
C23 N3 Zn2 121.4(3) . . ?
C23 N4 C24 118.5(4) . . ?
C23 N4 P2 120.3(3) . . ?
C24 N4 P2 120.7(3) . . ?
N2 P1 C13 106.3(2) . . ?
N2 P1 C7 104.5(2) . . ?
C13 P1 C7 105.9(2) . . ?
N2 P1 Zn1 97.27(15) . . ?
C13 P1 Zn1 117.37(17) . . ?
C7 P1 Zn1 123.01(16) . . ?
N4 P2 C25 104.2(2) . . ?
N4 P2 C31 106.2(2) . . ?
C25 P2 C31 108.3(2) . . ?
N4 P2 Zn2 98.83(14) . . ?
C25 P2 Zn2 123.23(16) . . ?
C31 P2 Zn2 113.78(16) . . ?
N1 Zn1 Br2 110.18(11) . . ?
N1 Zn1 Br1 109.79(12) . . ?
Br2 Zn1 Br1 118.26(3) . . ?
N1 Zn1 P1 81.58(11) . . ?
Br2 Zn1 P1 110.57(4) . . ?
Br1 Zn1 P1 120.21(4) . . ?
N3 Zn2 Br3 107.25(12) . . ?
N3 Zn2 Br4 111.23(11) . . ?
Br3 Zn2 Br4 117.82(3) . . ?
N3 Zn2 P2 80.53(11) . . ?
Br3 Zn2 P2 124.86(4) . . ?
Br4 Zn2 P2 108.36(4) . . ?
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
C1 N1 1.352(6) . ?
C1 C2 1.370(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.377(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.366(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.407(7) . ?
C4 H4 0.9500 . ?
C5 N1 1.342(6) . ?
C5 N2 1.386(6) . ?
C6 N2 1.476(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.389(7) . ?
C7 C12 1.392(7) . ?
C7 P1 1.820(5) . ?
C8 C9 1.370(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.387(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.377(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(7) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.383(7) . ?
C13 C14 1.390(7) . ?
C13 P1 1.809(5) . ?
C14 C15 1.394(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.370(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.365(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(8) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 N3 1.335(6) . ?
C19 C20 1.372(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.355(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.405(7) . ?
C22 H22 0.9500 . ?
C23 N3 1.347(6) . ?
C23 N4 1.394(6) . ?
C24 N4 1.467(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.381(7) . ?
C25 C30 1.386(7) . ?
C25 P2 1.808(5) . ?
C26 C27 1.370(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.370(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.387(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.375(7) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.387(7) . ?
C31 C32 1.401(7) . ?
C31 P2 1.810(5) . ?
C32 C33 1.386(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.373(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.375(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.384(8) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
N1 Zn1 2.067(4) . ?
N2 P1 1.699(4) . ?
N3 Zn2 2.091(4) . ?
N4 P2 1.709(4) . ?
P1 Zn1 2.4030(13) . ?
P2 Zn2 2.4045(13) . ?
Br1 Zn1 2.3400(8) . ?
Br2 Zn1 2.3368(8) . ?
Br3 Zn2 2.3302(8) . ?
Br4 Zn2 2.3485(8) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C24 H24C Br2 0.98 3.03 3.864(6) 143.8 .
C24 H24A Br4 0.98 3.12 3.876(5) 135.0 2_546
C24 H24C Br2 0.98 3.03 3.864(6) 143.8 .
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
N1 C1 C2 C3 -0.6(8) . . . . ?
C1 C2 C3 C4 0.6(8) . . . . ?
C2 C3 C4 C5 -2.3(8) . . . . ?
C3 C4 C5 N1 3.9(7) . . . . ?
C3 C4 C5 N2 -176.7(5) . . . . ?
C12 C7 C8 C9 0.8(7) . . . . ?
P1 C7 C8 C9 -179.9(4) . . . . ?
C7 C8 C9 C10 -1.3(8) . . . . ?
C8 C9 C10 C11 1.2(8) . . . . ?
C9 C10 C11 C12 -0.5(9) . . . . ?
C10 C11 C12 C7 0.0(8) . . . . ?
C8 C7 C12 C11 -0.2(8) . . . . ?
P1 C7 C12 C11 -179.4(4) . . . . ?
C18 C13 C14 C15 2.6(8) . . . . ?
P1 C13 C14 C15 177.9(5) . . . . ?
C13 C14 C15 C16 -1.4(9) . . . . ?
C14 C15 C16 C17 -0.9(10) . . . . ?
C15 C16 C17 C18 2.1(10) . . . . ?
C14 C13 C18 C17 -1.4(8) . . . . ?
P1 C13 C18 C17 -176.5(4) . . . . ?
C16 C17 C18 C13 -0.9(9) . . . . ?
N3 C19 C20 C21 0.8(9) . . . . ?
C19 C20 C21 C22 -1.0(8) . . . . ?
C20 C21 C22 C23 -0.8(8) . . . . ?
C21 C22 C23 N3 2.9(7) . . . . ?
C21 C22 C23 N4 -177.4(5) . . . . ?
C30 C25 C26 C27 -0.7(8) . . . . ?
P2 C25 C26 C27 177.3(5) . . . . ?
C25 C26 C27 C28 -1.4(9) . . . . ?
C26 C27 C28 C29 2.6(10) . . . . ?
C27 C28 C29 C30 -1.7(10) . . . . ?
C28 C29 C30 C25 -0.4(9) . . . . ?
C26 C25 C30 C29 1.6(8) . . . . ?
P2 C25 C30 C29 -176.3(5) . . . . ?
C36 C31 C32 C33 -0.3(7) . . . . ?
P2 C31 C32 C33 -172.3(4) . . . . ?
C31 C32 C33 C34 -0.9(8) . . . . ?
C32 C33 C34 C35 0.8(9) . . . . ?
C33 C34 C35 C36 0.6(9) . . . . ?
C34 C35 C36 C31 -1.8(9) . . . . ?
C32 C31 C36 C35 1.6(8) . . . . ?
P2 C31 C36 C35 173.9(4) . . . . ?
N2 C5 N1 C1 176.8(4) . . . . ?
C4 C5 N1 C1 -3.8(7) . . . . ?
N2 C5 N1 Zn1 -0.8(6) . . . . ?
C4 C5 N1 Zn1 178.6(4) . . . . ?
C2 C1 N1 C5 2.2(7) . . . . ?
C2 C1 N1 Zn1 179.8(4) . . . . ?
N1 C5 N2 C6 -170.6(4) . . . . ?
C4 C5 N2 C6 10.0(7) . . . . ?
N1 C5 N2 P1 3.0(6) . . . . ?
C4 C5 N2 P1 -176.4(4) . . . . ?
C20 C19 N3 C23 1.3(8) . . . . ?
C20 C19 N3 Zn2 -175.0(4) . . . . ?
N4 C23 N3 C19 177.2(5) . . . . ?
C22 C23 N3 C19 -3.1(7) . . . . ?
N4 C23 N3 Zn2 -6.6(6) . . . . ?
C22 C23 N3 Zn2 173.1(3) . . . . ?
N3 C23 N4 C24 -170.0(4) . . . . ?
C22 C23 N4 C24 10.3(7) . . . . ?
N3 C23 N4 P2 2.0(6) . . . . ?
C22 C23 N4 P2 -177.6(4) . . . . ?
C5 N2 P1 C13 118.1(4) . . . . ?
C6 N2 P1 C13 -68.4(4) . . . . ?
C5 N2 P1 C7 -130.1(4) . . . . ?
C6 N2 P1 C7 43.4(5) . . . . ?
C5 N2 P1 Zn1 -3.2(4) . . . . ?
C6 N2 P1 Zn1 170.3(4) . . . . ?
C18 C13 P1 N2 -7.6(5) . . . . ?
C14 C13 P1 N2 177.3(4) . . . . ?
C18 C13 P1 C7 -118.4(5) . . . . ?
C14 C13 P1 C7 66.5(5) . . . . ?
C18 C13 P1 Zn1 99.9(4) . . . . ?
C14 C13 P1 Zn1 -75.3(4) . . . . ?
C8 C7 P1 N2 74.0(4) . . . . ?
C12 C7 P1 N2 -106.8(4) . . . . ?
C8 C7 P1 C13 -174.0(4) . . . . ?
C12 C7 P1 C13 5.2(5) . . . . ?
C8 C7 P1 Zn1 -35.0(5) . . . . ?
C12 C7 P1 Zn1 144.3(4) . . . . ?
C23 N4 P2 C25 -125.3(4) . . . . ?
C24 N4 P2 C25 46.6(4) . . . . ?
C23 N4 P2 C31 120.4(4) . . . . ?
C24 N4 P2 C31 -67.7(4) . . . . ?
C23 N4 P2 Zn2 2.4(4) . . . . ?
C24 N4 P2 Zn2 174.3(4) . . . . ?
C26 C25 P2 N4 59.1(4) . . . . ?
C30 C25 P2 N4 -123.0(4) . . . . ?
C26 C25 P2 C31 171.9(4) . . . . ?
C30 C25 P2 C31 -10.2(5) . . . . ?
C26 C25 P2 Zn2 -51.6(5) . . . . ?
C30 C25 P2 Zn2 126.2(4) . . . . ?
C36 C31 P2 N4 -177.4(4) . . . . ?
C32 C31 P2 N4 -5.3(5) . . . . ?
C36 C31 P2 C25 71.2(4) . . . . ?
C32 C31 P2 C25 -116.7(4) . . . . ?
C36 C31 P2 Zn2 -69.7(4) . . . . ?
C32 C31 P2 Zn2 102.3(4) . . . . ?
