# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2097092'
loop_
_audit_author_name
_audit_author_address
'Bulat Gabidullin'
;University of Ottawa
Canada
;
_audit_update_record             
;
2021-07-16 deposited with the CCDC.	2021-08-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H17 Br2 N2 P Zn'
_chemical_formula_weight         517.49

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   9.2997(12)
_cell_length_b                   17.268(2)
_cell_length_c                   12.0322(15)
_cell_angle_alpha                90
_cell_angle_beta                 92.223(2)
_cell_angle_gamma                90
_cell_volume                     1930.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    6864
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      27.92
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_F_000             1016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.488
_exptl_crystal_size_mid          0.233
_exptl_crystal_size_min          0.166
_exptl_absorpt_coefficient_mu    5.495
_shelx_estimated_absorpt_T_min   0.175
_shelx_estimated_absorpt_T_max   0.462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4958
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19945
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.694
_diffrn_reflns_theta_max         29.272
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             9485
_reflns_number_gt                7318
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.856
_reflns_Friedel_fraction_max     0.859
_reflns_Friedel_fraction_full    0.982

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX II (Bruker, 2009)'
_computing_cell_refinement       'APEX II (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker)'
_computing_structure_solution    'XT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'


_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_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)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9485
_refine_ls_number_parameters     435
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0302
_refine_ls_wR_factor_ref         0.0633
_refine_ls_wR_factor_gt          0.0583
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_restrained_S_all      0.903
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) . . . . ?

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 .

_refine_diff_density_max         0.645
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.078

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2097093'
loop_
_audit_author_name
_audit_author_address
'Bulat Gabidullin'
;University of Ottawa
Canada
;
_audit_update_record             
;
2021-07-16 deposited with the CCDC.	2021-08-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H29 Br2 N3 P2 Zn'
_chemical_formula_weight         730.70

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'

_space_group_crystal_system      hexagonal
_space_group_IT_number           169
_space_group_name_H-M_alt        'P 61'
_space_group_name_Hall           'P 61'

_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'
'-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'

_cell_length_a                   10.6902(2)
_cell_length_b                   10.6902(2)
_cell_length_c                   46.4469(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4596.83(19)
_cell_formula_units_Z            6
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9486
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      23.45

_exptl_crystal_description       pyramid
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_F_000             2196
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.595
_exptl_crystal_size_mid          0.343
_exptl_crystal_size_min          0.248
_exptl_absorpt_coefficient_mu    3.539
_shelx_estimated_absorpt_T_min   0.227
_shelx_estimated_absorpt_T_max   0.474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5957
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37660
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_theta_min         0.877
_diffrn_reflns_theta_max         27.407
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6778
_reflns_number_gt                6320
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.968
_reflns_Friedel_fraction_max     0.980
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;


_computing_data_collection       'APEX II (Bruker, 2009)'
_computing_cell_refinement       'APEX II (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker)'
_computing_structure_solution    'XT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'

_refine_special_details          
;
 Refined as a 4-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0624P)²+5.3178P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_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)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6778
_refine_ls_number_parameters     357
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_ref         0.1047
_refine_ls_wR_factor_gt          0.1026
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) . . . . ?

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

_refine_diff_density_max         0.333
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.064

