#------------------------------------------------------------------------------
#$Date: 2021-10-06 16:43:54 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269608 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/88/7128809.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_7128809
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            'C31 H29 Br2 N3 P2 Zn'
_chemical_formula_weight         730.70
_space_group_crystal_system      hexagonal
_space_group_IT_number           169
_space_group_name_Hall           'P 61'
_space_group_name_H-M_alt        'P 61'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-07-16 deposited with the CCDC.	2021-08-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   10.6902(2)
_cell_length_b                   10.6902(2)
_cell_length_c                   46.4469(9)
_cell_measurement_reflns_used    9486
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      23.45
_cell_measurement_theta_min      2.24
_cell_volume                     4596.84(15)
_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 1.000
_diffrn_measured_fraction_theta_max 0.989
_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  0.0498
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            37660
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.407
_diffrn_reflns_theta_min         0.877
_exptl_absorpt_coefficient_mu    3.539
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_description       pyramid
_exptl_crystal_F_000             2196
_exptl_crystal_size_max          0.595
_exptl_crystal_size_mid          0.343
_exptl_crystal_size_min          0.248
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details
;
 Flack x determined using 2789 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.203(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         6778
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0421
_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)+(0.0624P)²+5.3178P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1047
_reflns_Friedel_coverage         0.968
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.980
_reflns_number_gt                6320
_reflns_number_total             6778
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc03887g2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7128808--7128809.cif.'
_cod_original_cell_volume        4596.83(19)
_cod_database_code               7128809
_shelx_shelxl_version_number     2014/7
_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   0.227
_shelx_estimated_absorpt_t_max   0.474
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'-x, -y, z+1/2'
'y, -x+y, z+5/6'
'x-y, x, z+1/6'
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 0.24777(12) 0.55054(12) 0.55013(2) 0.0278(2) Uani 1 1 d . . . . .
P1 P 0.0299(3) 0.4938(3) 0.52380(5) 0.0261(5) Uani 1 1 d . . . . .
P2 P 0.4684(3) 0.7037(3) 0.52378(5) 0.0270(4) Uani 1 1 d . . . . .
Br1 Br 0.26651(14) 0.70289(14) 0.58984(2) 0.0467(3) Uani 1 1 d . . . . .
Br2 Br 0.23861(11) 0.32968(11) 0.56276(2) 0.0347(2) Uani 1 1 d . . . . .
C1 C -0.1439(12) 0.2697(11) 0.4863(2) 0.041(2) Uani 1 1 d . . . . .
H1A H -0.2124 0.2986 0.4933 0.062 Uiso 1 1 calc R U . . .
H1B H -0.1761 0.1705 0.4925 0.062 Uiso 1 1 calc R U . . .
H1C H -0.1392 0.2751 0.4653 0.062 Uiso 1 1 calc R U . . .
C2 C 0.1193(11) 0.3664(10) 0.48720(18) 0.0277(19) Uani 1 1 d . . . . .
C3 C 0.1115(11) 0.2606(11) 0.4688(2) 0.034(2) Uani 1 1 d . . . . .
H3 H 0.0211 0.1822 0.4628 0.041 Uiso 1 1 calc R U . . .
C4 C 0.2402(13) 0.2737(11) 0.4595(2) 0.040(3) Uani 1 1 d . . . . .
H4 H 0.2380 0.2036 0.4466 0.048 Uiso 1 1 calc R U . . .
C5 C 0.3721(12) 0.3860(11) 0.4684(2) 0.035(2) Uani 1 1 d . . . . .
H5 H 0.4604 0.3938 0.4622 0.042 Uiso 1 1 calc R U . . .
C6 C 0.3699(11) 0.4871(10) 0.48686(19) 0.031(2) Uani 1 1 d . . . . .
C7 C 0.6328(12) 0.6481(14) 0.4846(3) 0.045(3) Uani 1 1 d . . . . .
H7A H 0.6613 0.5761 0.4889 0.067 Uiso 1 1 calc R U . . .
H7B H 0.7053 0.7422 0.4923 0.067 Uiso 1 1 calc R U . . .
H7C H 0.6260 0.6554 0.4636 0.067 Uiso 1 1 calc R U . . .
C8 C -0.1389(11) 0.4121(12) 0.54387(18) 0.033(2) Uani 1 1 d . . . . .
C9 C -0.2392(13) 0.4567(13) 0.5410(3) 0.049(3) Uani 1 1 d . . . . .
H9 H -0.2215 0.5346 0.5286 0.059 Uiso 1 1 calc R U . . .
C10 C -0.3684(14) 0.3837(16) 0.5570(3) 0.060(4) Uani 1 1 d . . . . .
H10 H -0.4385 0.4131 0.5553 0.072 Uiso 1 1 calc R U . . .
C11 C -0.3941(14) 0.2729(16) 0.5745(3) 0.058(4) Uani 1 1 d . . . . .
H11 H -0.4821 0.2254 0.5850 0.070 Uiso 1 1 calc R U . . .
C12 C -0.2948(14) 0.2273(16) 0.5774(3) 0.056(3) Uani 1 1 d . . . . .
H12 H -0.3144 0.1485 0.5897 0.067 Uiso 1 1 calc R U . . .
C13 C -0.1645(12) 0.2983(14) 0.5620(2) 0.047(3) Uani 1 1 d . . . . .
H13 H -0.0944 0.2690 0.5640 0.056 Uiso 1 1 calc R U . . .
C14 C 0.0362(12) 0.6449(11) 0.5049(2) 0.033(2) Uani 1 1 d . . . . .
C15 C -0.0010(13) 0.6361(13) 0.4761(3) 0.044(3) Uani 1 1 d . . . . .
H15 H -0.0314 0.5487 0.4658 0.052 Uiso 1 1 calc R U . . .
C16 C 0.0058(16) 0.7545(15) 0.4622(3) 0.058(4) Uani 1 1 d . . . . .
H16 H -0.0228 0.7472 0.4426 0.070 Uiso 1 1 calc R U . . .
C17 C 0.0531(15) 0.8802(14) 0.4766(3) 0.058(4) Uani 1 1 d . . . . .
H17 H 0.0586 0.9611 0.4669 0.069 Uiso 1 1 calc R U . . .
C18 C 0.0932(16) 0.8926(15) 0.5048(4) 0.064(4) Uani 1 1 d . . . . .
H18 H 0.1268 0.9820 0.5145 0.077 Uiso 1 1 calc R U . . .
C19 C 0.0850(14) 0.7744(13) 0.5195(3) 0.050(3) Uani 1 1 d . . . . .
H19 H 0.1124 0.7827 0.5392 0.060 Uiso 1 1 calc R U . . .
C20 C 0.6345(11) 0.7857(11) 0.5442(2) 0.033(2) Uani 1 1 d . . . . .
C21 C 0.6410(13) 0.7175(14) 0.5687(2) 0.046(3) Uani 1 1 d . . . . .
H21 H 0.5575 0.6312 0.5747 0.055 Uiso 1 1 calc R U . . .
C22 C 0.7665(16) 0.7717(19) 0.5849(3) 0.067(4) Uani 1 1 d . . . . .
H22 H 0.7685 0.7235 0.6019 0.080 Uiso 1 1 calc R U . . .
C23 C 0.8861(16) 0.894(2) 0.5762(4) 0.074(5) Uani 1 1 d . . . . .
H23 H 0.9738 0.9277 0.5866 0.089 Uiso 1 1 calc R U . . .
C24 C 0.8821(14) 0.9693(16) 0.5524(4) 0.070(4) Uani 1 1 d . . . . .
H24 H 0.9648 1.0582 0.5473 0.083 Uiso 1 1 calc R U . . .
C25 C 0.7574(13) 0.9150(13) 0.5361(3) 0.052(3) Uani 1 1 d . . . . .
H25 H 0.7551 0.9653 0.5194 0.063 Uiso 1 1 calc R U . . .
C26 C 0.4689(10) 0.8530(11) 0.50505(19) 0.030(2) Uani 1 1 d . . . . .
C27 C 0.4468(14) 0.8463(13) 0.4758(2) 0.042(3) Uani 1 1 d . . . . .
H27 H 0.4339 0.7645 0.4652 0.051 Uiso 1 1 calc R U . . .
C28 C 0.4434(15) 0.9595(14) 0.4615(3) 0.051(3) Uani 1 1 d . . . . .
H28 H 0.4319 0.9573 0.4412 0.061 Uiso 1 1 calc R U . . .
C29 C 0.4568(14) 1.0731(13) 0.4772(3) 0.050(3) Uani 1 1 d . . . . .
H29 H 0.4536 1.1498 0.4676 0.060 Uiso 1 1 calc R U . . .
C30 C 0.4746(16) 1.0803(13) 0.5063(3) 0.050(3) Uani 1 1 d . . . . .
H30 H 0.4828 1.1602 0.5168 0.061 Uiso 1 1 calc R U . . .
C31 C 0.4805(13) 0.9690(12) 0.5202(2) 0.042(3) Uani 1 1 d . . . . .
H31 H 0.4927 0.9726 0.5405 0.051 Uiso 1 1 calc R U . . .
N1 N -0.0015(8) 0.3662(9) 0.49827(16) 0.0287(18) Uani 1 1 d . . . . .
N2 N 0.2450(9) 0.4792(8) 0.49473(15) 0.0268(15) Uani 1 1 d . . . . .
N3 N 0.4925(9) 0.6043(9) 0.49770(18) 0.0328(19) 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'
Zn Zn 0.2839 1.4301 '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'
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
Br2 Zn1 Br1 115.50(5) . . ?
Br2 Zn1 P1 108.50(8) . . ?
Br1 Zn1 P1 107.52(8) . . ?
Br2 Zn1 P2 109.68(8) . . ?
Br1 Zn1 P2 101.92(8) . . ?
P1 Zn1 P2 113.76(9) . . ?
N1 P1 C14 106.3(5) . . ?
N1 P1 C8 102.7(4) . . ?
C14 P1 C8 105.2(5) . . ?
N1 P1 Zn1 109.3(3) . . ?
C14 P1 Zn1 114.8(4) . . ?
C8 P1 Zn1 117.4(3) . . ?
N3 P2 C20 104.9(4) . . ?
N3 P2 C26 105.7(4) . . ?
C20 P2 C26 104.8(5) . . ?
N3 P2 Zn1 109.6(3) . . ?
C20 P2 Zn1 116.8(3) . . ?
C26 P2 Zn1 114.2(3) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C2 C3 121.6(9) . . ?
N2 C2 N1 115.0(8) . . ?
C3 C2 N1 123.3(9) . . ?
C4 C3 C2 117.3(9) . . ?
C4 C3 H3 121.3 . . ?
C2 C3 H3 121.3 . . ?
C3 C4 C5 121.8(9) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C6 117.1(10) . . ?
C4 C5 H5 121.5 . . ?
C6 C5 H5 121.5 . . ?
N2 C6 N3 114.9(9) . . ?
N2 C6 C5 121.4(10) . . ?
N3 C6 C5 123.7(10) . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C13 120.9(10) . . ?
C9 C8 P1 122.7(9) . . ?
C13 C8 P1 116.4(8) . . ?
C8 C9 C10 118.2(12) . . ?
C8 C9 H9 120.9 . . ?
C10 C9 H9 120.9 . . ?
C11 C10 C9 121.1(13) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C12 121.1(12) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C13 119.3(13) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C8 C13 C12 119.3(11) . . ?
C8 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C15 C14 C19 119.5(11) . . ?
C15 C14 P1 121.8(8) . . ?
C19 C14 P1 118.7(8) . . ?
C14 C15 C16 120.3(12) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 119.8(12) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 121.1(12) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C17 C18 C19 120.3(13) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C14 C19 C18 119.0(12) . . ?
C14 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C21 C20 C25 118.4(11) . . ?
C21 C20 P2 118.4(9) . . ?
C25 C20 P2 123.1(9) . . ?
C20 C21 C22 121.5(13) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C23 C22 C21 119.5(15) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 120.7(13) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C25 119.8(14) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C20 119.9(13) . . ?
C24 C25 H25 120.1 . . ?
C20 C25 H25 120.1 . . ?
C27 C26 C31 119.3(10) . . ?
C27 C26 P2 120.2(9) . . ?
C31 C26 P2 120.4(7) . . ?
C26 C27 C28 120.1(11) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C29 C28 C27 118.8(11) . . ?
C29 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
C30 C29 C28 122.2(11) . . ?
C30 C29 H29 118.9 . . ?
C28 C29 H29 118.9 . . ?
C29 C30 C31 118.8(11) . . ?
C29 C30 H30 120.6 . . ?
C31 C30 H30 120.6 . . ?
C26 C31 C30 120.8(10) . . ?
C26 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C2 N1 C1 120.2(8) . . ?
C2 N1 P1 116.3(6) . . ?
C1 N1 P1 123.2(7) . . ?
C2 N2 C6 120.5(8) . . ?
C6 N3 C7 119.7(9) . . ?
C6 N3 P2 116.9(7) . . ?
C7 N3 P2 123.0(7) . . ?
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 Br2 2.3868(15) . ?
Zn1 Br1 2.4016(13) . ?
Zn1 P1 2.424(3) . ?
Zn1 P2 2.425(3) . ?
P1 N1 1.709(8) . ?
P1 C14 1.810(11) . ?
P1 C8 1.820(10) . ?
P2 N3 1.713(9) . ?
P2 C20 1.807(10) . ?
P2 C26 1.816(10) . ?
C1 N1 1.455(13) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N2 1.327(13) . ?
C2 C3 1.388(13) . ?
C2 N1 1.389(13) . ?
C3 C4 1.381(16) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(16) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(14) . ?
C5 H5 0.9500 . ?
C6 N2 1.346(13) . ?
C6 N3 1.378(13) . ?
C7 N3 1.463(13) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.380(16) . ?
C8 C13 1.390(16) . ?
C9 C10 1.411(18) . ?
C9 H9 0.9500 . ?
C10 C11 1.35(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.38(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.403(17) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.384(16) . ?
C14 C19 1.389(16) . ?
C15 C16 1.391(17) . ?
C15 H15 0.9500 . ?
C16 C17 1.35(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.36(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.400(19) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.371(15) . ?
C20 C25 1.401(15) . ?
C21 C22 1.387(17) . ?
C21 H21 0.9500 . ?
C22 C23 1.35(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.38(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(19) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.376(13) . ?
C26 C31 1.377(15) . ?
C27 C28 1.395(17) . ?
C27 H27 0.9500 . ?
C28 C29 1.362(18) . ?
C28 H28 0.9500 . ?
C29 C30 1.359(18) . ?
C29 H29 0.9500 . ?
C30 C31 1.384(16) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
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
C5 H5 Br1 0.95 3.00 3.912(11) 160.1 5_554
C5 H5 Br1 0.95 3.00 3.912(11) 160.1 5_554
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
N2 C2 C3 C4 2.7(14) . . . . ?
N1 C2 C3 C4 -179.7(9) . . . . ?
C2 C3 C4 C5 1.1(16) . . . . ?
C3 C4 C5 C6 -1.0(16) . . . . ?
C4 C5 C6 N2 -2.7(15) . . . . ?
C4 C5 C6 N3 179.6(9) . . . . ?
N1 P1 C8 C9 -105.1(10) . . . . ?
C14 P1 C8 C9 6.0(10) . . . . ?
Zn1 P1 C8 C9 135.0(8) . . . . ?
N1 P1 C8 C13 73.4(9) . . . . ?
C14 P1 C8 C13 -175.6(8) . . . . ?
Zn1 P1 C8 C13 -46.5(9) . . . . ?
C13 C8 C9 C10 -0.1(17) . . . . ?
P1 C8 C9 C10 178.3(9) . . . . ?
C8 C9 C10 C11 0(2) . . . . ?
C9 C10 C11 C12 0(2) . . . . ?
C10 C11 C12 C13 0(2) . . . . ?
C9 C8 C13 C12 0.6(17) . . . . ?
P1 C8 C13 C12 -177.9(10) . . . . ?
C11 C12 C13 C8 -0.8(19) . . . . ?
N1 P1 C14 C15 8.6(11) . . . . ?
C8 P1 C14 C15 -99.9(10) . . . . ?
Zn1 P1 C14 C15 129.5(9) . . . . ?
N1 P1 C14 C19 -169.0(9) . . . . ?
C8 P1 C14 C19 82.5(10) . . . . ?
Zn1 P1 C14 C19 -48.1(10) . . . . ?
C19 C14 C15 C16 -2.1(18) . . . . ?
P1 C14 C15 C16 -179.7(10) . . . . ?
C14 C15 C16 C17 2(2) . . . . ?
C15 C16 C17 C18 -1(2) . . . . ?
C16 C17 C18 C19 0(2) . . . . ?
C15 C14 C19 C18 0.9(19) . . . . ?
P1 C14 C19 C18 178.6(10) . . . . ?
C17 C18 C19 C14 0(2) . . . . ?
N3 P2 C20 C21 -94.8(9) . . . . ?
C26 P2 C20 C21 154.1(9) . . . . ?
Zn1 P2 C20 C21 26.7(10) . . . . ?
N3 P2 C20 C25 84.6(11) . . . . ?
C26 P2 C20 C25 -26.6(11) . . . . ?
Zn1 P2 C20 C25 -153.9(9) . . . . ?
C25 C20 C21 C22 -1.7(18) . . . . ?
P2 C20 C21 C22 177.7(10) . . . . ?
C20 C21 C22 C23 -1(2) . . . . ?
C21 C22 C23 C24 4(2) . . . . ?
C22 C23 C24 C25 -4(2) . . . . ?
C23 C24 C25 C20 2(2) . . . . ?
C21 C20 C25 C24 1.2(19) . . . . ?
P2 C20 C25 C24 -178.2(10) . . . . ?
N3 P2 C26 C27 17.8(10) . . . . ?
C20 P2 C26 C27 128.3(9) . . . . ?
Zn1 P2 C26 C27 -102.8(9) . . . . ?
N3 P2 C26 C31 -167.1(9) . . . . ?
C20 P2 C26 C31 -56.6(10) . . . . ?
Zn1 P2 C26 C31 72.4(9) . . . . ?
C31 C26 C27 C28 3.1(18) . . . . ?
P2 C26 C27 C28 178.3(10) . . . . ?
C26 C27 C28 C29 -2(2) . . . . ?
C27 C28 C29 C30 1(2) . . . . ?
C28 C29 C30 C31 1(2) . . . . ?
C27 C26 C31 C30 -2.0(18) . . . . ?
P2 C26 C31 C30 -177.1(11) . . . . ?
C29 C30 C31 C26 0(2) . . . . ?
N2 C2 N1 C1 165.0(8) . . . . ?
C3 C2 N1 C1 -12.7(14) . . . . ?
N2 C2 N1 P1 -9.6(10) . . . . ?
C3 C2 N1 P1 172.7(7) . . . . ?
C14 P1 N1 C2 95.0(8) . . . . ?
C8 P1 N1 C2 -154.8(7) . . . . ?
Zn1 P1 N1 C2 -29.4(7) . . . . ?
C14 P1 N1 C1 -79.5(9) . . . . ?
C8 P1 N1 C1 30.8(9) . . . . ?
Zn1 P1 N1 C1 156.2(7) . . . . ?
C3 C2 N2 C6 -6.4(13) . . . . ?
N1 C2 N2 C6 175.8(8) . . . . ?
N3 C6 N2 C2 -175.6(8) . . . . ?
C5 C6 N2 C2 6.4(13) . . . . ?
N2 C6 N3 C7 -162.5(9) . . . . ?
C5 C6 N3 C7 15.4(15) . . . . ?
N2 C6 N3 P2 10.5(11) . . . . ?
C5 C6 N3 P2 -171.7(8) . . . . ?
C20 P2 N3 C6 153.9(7) . . . . ?
C26 P2 N3 C6 -95.7(8) . . . . ?
Zn1 P2 N3 C6 27.8(8) . . . . ?
C20 P2 N3 C7 -33.4(10) . . . . ?
C26 P2 N3 C7 77.1(9) . . . . ?
Zn1 P2 N3 C7 -159.4(8) . . . . ?
