#------------------------------------------------------------------------------
#$Date: 2021-02-05 00:39:47 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261553 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/76/7127683.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_7127683
loop_
_publ_author_name
'Wilson, Jessica R.'
'Zeller, Matthias'
'Szymczak, Nathaniel K.'
_publ_section_title
;
 Hydrogen-bonded nickel(I) complexes.
;
_journal_issue                   6
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              753
_journal_page_last               756
_journal_paper_doi               10.1039/d0cc07216h
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C38 H36 Br N8 Ni, F6 P'
_chemical_formula_sum            'C38 H36 Br F6 N8 Ni P'
_chemical_formula_weight         888.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-10-29 deposited with the CCDC.	2020-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.5872(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6496(7)
_cell_length_b                   25.0037(14)
_cell_length_c                   11.8291(6)
_cell_measurement_reflns_used    9813
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.1665
_cell_measurement_theta_min      2.2890
_cell_volume                     3754.0(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Apex3 v2018.7-2 (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_structure_refinement
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev1030 (Hübschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            95763
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.209
_diffrn_reflns_theta_min         2.287
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_exptl_absorpt_coefficient_mu    1.695
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.5594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_description       plate
_exptl_crystal_F_000             1808
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH3CN, Et2O'
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.530
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.929
_refine_diff_density_min         -1.535
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       0.0012(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         14330
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0559P)²+3.0201P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1053
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12201
_reflns_number_total             14330
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc07216h2.cif
_cod_data_source_block           JRW3201_0m
_cod_depositor_comments
'Adding full bibliography for 7127678--7127684.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7127683
_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_min   0.456
_shelx_estimated_absorpt_t_max   0.677
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.49061(12) 0.37394(6) 0.22433(15) 0.0183(3) Uani 1 1 d . . . . .
H1A H 0.457840 0.367262 0.285047 0.022 Uiso 1 1 calc R U . . .
H1AB H 0.439969 0.363256 0.143315 0.022 Uiso 1 1 calc R U . . .
C2 C 0.51774(12) 0.43221(6) 0.22391(15) 0.0186(3) Uani 1 1 d . . . . .
C3 C 0.47718(14) 0.47021(7) 0.27868(18) 0.0254(3) Uani 1 1 d . . . . .
H3 H 0.430045 0.460416 0.317514 0.030 Uiso 1 1 calc R U . . .
C4 C 0.50686(16) 0.52352(7) 0.2759(2) 0.0297(4) Uani 1 1 d . . . . .
H4 H 0.478968 0.550719 0.311493 0.036 Uiso 1 1 calc R U . . .
C5 C 0.57675(16) 0.53615(7) 0.2212(2) 0.0287(4) Uani 1 1 d . . . . .
H5 H 0.598564 0.572126 0.219583 0.034 Uiso 1 1 calc R U . . .
C6 C 0.61583(14) 0.49522(6) 0.16753(16) 0.0217(3) Uani 1 1 d . . . . .
C7 C 0.74686(14) 0.55089(6) 0.11946(17) 0.0234(3) Uani 1 1 d . . . . .
C8 C 0.80140(16) 0.57582(8) 0.23020(19) 0.0299(4) Uani 1 1 d . . . . .
H8 H 0.792555 0.563945 0.302143 0.036 Uiso 1 1 calc R U . . .
C9 C 0.86903(17) 0.61827(9) 0.2349(2) 0.0365(4) Uani 1 1 d . . . . .
H9 H 0.904918 0.635845 0.310053 0.044 Uiso 1 1 calc R U . . .
C10 C 0.88440(17) 0.63509(9) 0.1308(3) 0.0400(5) Uani 1 1 d . . . . .
H10 H 0.931054 0.663833 0.134695 0.048 Uiso 1 1 calc R U . . .
C11 C 0.83125(18) 0.60968(9) 0.0212(2) 0.0368(5) Uani 1 1 d . . . . .
H11 H 0.842155 0.620801 -0.050101 0.044 Uiso 1 1 calc R U . . .
C12 C 0.76202(15) 0.56797(8) 0.01486(18) 0.0280(3) Uani 1 1 d . . . . .
H12 H 0.724997 0.551090 -0.060838 0.034 Uiso 1 1 calc R U . . .
C13 C 0.65912(12) 0.35186(6) 0.38429(14) 0.0184(3) Uani 1 1 d . . . . .
H13A H 0.684575 0.316812 0.422863 0.022 Uiso 1 1 calc R U . . .
H13B H 0.616823 0.368269 0.427493 0.022 Uiso 1 1 calc R U . . .
C14 C 0.75301(12) 0.38702(6) 0.40134(13) 0.0158(2) Uani 1 1 d . . . . .
C15 C 0.80400(14) 0.40951(7) 0.51444(14) 0.0210(3) Uani 1 1 d . . . . .
H15 H 0.774818 0.407054 0.575818 0.025 Uiso 1 1 calc R U . . .
C16 C 0.89948(14) 0.43595(7) 0.53670(15) 0.0233(3) Uani 1 1 d . . . . .
H16 H 0.936236 0.451937 0.613566 0.028 Uiso 1 1 calc R U . . .
C17 C 0.93948(13) 0.43852(7) 0.44588(14) 0.0204(3) Uani 1 1 d . . . . .
H17 H 1.005689 0.455052 0.460497 0.025 Uiso 1 1 calc R U . . .
C18 C 0.88167(11) 0.41649(6) 0.33090(13) 0.0156(2) Uani 1 1 d . . . . .
C19 C 1.01067(12) 0.44639(6) 0.24243(14) 0.0176(2) Uani 1 1 d . . . . .
C20 C 1.10977(13) 0.43030(7) 0.32230(17) 0.0234(3) Uani 1 1 d . . . . .
H20 H 1.116235 0.400864 0.375359 0.028 Uiso 1 1 calc R U . . .
C21 C 1.19951(13) 0.45766(8) 0.32394(18) 0.0267(3) Uani 1 1 d . . . . .
H21 H 1.266962 0.447457 0.379913 0.032 Uiso 1 1 calc R U . . .
C22 C 1.19050(14) 0.49972(7) 0.24406(17) 0.0245(3) Uani 1 1 d . . . . .
H22 H 1.251754 0.517993 0.244808 0.029 Uiso 1 1 calc R U . . .
C23 C 1.09214(14) 0.51500(7) 0.16331(15) 0.0227(3) Uani 1 1 d . . . . .
H23 H 1.086064 0.543581 0.108230 0.027 Uiso 1 1 calc R U . . .
C24 C 1.00213(13) 0.48861(7) 0.16260(14) 0.0204(3) Uani 1 1 d . . . . .
H24 H 0.934740 0.499418 0.107544 0.025 Uiso 1 1 calc R U . . .
C25 C 0.56859(12) 0.28477(6) 0.23227(14) 0.0175(2) Uani 1 1 d . . . . .
H25A H 0.507308 0.279525 0.155678 0.021 Uiso 1 1 calc R U . . .
H25B H 0.551812 0.268556 0.299343 0.021 Uiso 1 1 calc R U . . .
C26 C 0.66412(12) 0.25797(6) 0.22307(13) 0.0160(2) Uani 1 1 d . . . . .
C27 C 0.69131(13) 0.20686(6) 0.26754(15) 0.0202(3) Uani 1 1 d . . . . .
H27 H 0.652409 0.188648 0.307819 0.024 Uiso 1 1 calc R U . . .
C28 C 0.77763(14) 0.18259(6) 0.25171(16) 0.0224(3) Uani 1 1 d . . . . .
H28 H 0.798086 0.147360 0.280928 0.027 Uiso 1 1 calc R U . . .
C29 C 0.83266(14) 0.21000(6) 0.19370(15) 0.0209(3) Uani 1 1 d . . . . .
H29 H 0.890562 0.193680 0.180872 0.025 Uiso 1 1 calc R U . . .
C30 C 0.80211(12) 0.26285(6) 0.15323(13) 0.0165(2) Uani 1 1 d . . . . .
C31 C 0.94367(12) 0.27047(6) 0.07316(15) 0.0186(3) Uani 1 1 d . . . . .
C32 C 0.92516(13) 0.23263(7) -0.01850(16) 0.0222(3) Uani 1 1 d . . . . .
H32 H 0.855295 0.220894 -0.062819 0.027 Uiso 1 1 calc R U . . .
C33 C 1.00811(16) 0.21200(8) -0.04542(19) 0.0294(4) Uani 1 1 d . . . . .
H33 H 0.995164 0.185986 -0.107765 0.035 Uiso 1 1 calc R U . . .
C34 C 1.10993(16) 0.22926(8) 0.0184(2) 0.0343(4) Uani 1 1 d . . . . .
H34 H 1.166788 0.215268 -0.000481 0.041 Uiso 1 1 calc R U . . .
C35 C 1.12889(15) 0.26683(9) 0.1097(2) 0.0350(4) Uani 1 1 d . . . . .
H35 H 1.198958 0.278412 0.153536 0.042 Uiso 1 1 calc R U . . .
C36 C 1.04625(15) 0.28789(8) 0.13808(17) 0.0275(3) Uani 1 1 d . . . . .
H36 H 1.059531 0.313757 0.200783 0.033 Uiso 1 1 calc R U . . .
C37 C 0.45658(12) 0.32628(6) -0.08042(14) 0.0186(3) Uani 1 1 d . . . . .
C38 C 0.36113(13) 0.30356(7) -0.16894(16) 0.0242(3) Uani 1 1 d . . . . .
H38A H 0.334284 0.327251 -0.239713 0.036 Uiso 1 1 calc R U . . .
H38B H 0.307848 0.299712 -0.132152 0.036 Uiso 1 1 calc R U . . .
H38C H 0.376897 0.268381 -0.194643 0.036 Uiso 1 1 calc R U . . .
N1 N 0.58925(10) 0.34258(5) 0.25526(12) 0.0151(2) Uani 1 1 d . . . . .
N2 N 0.58697(11) 0.44351(5) 0.16881(12) 0.0179(2) Uani 1 1 d . . . . .
N3 N 0.68284(15) 0.50548(6) 0.10876(17) 0.0309(3) Uani 1 1 d D . . . .
H3N H 0.6856(19) 0.4826(8) 0.0564(19) 0.024(6) Uiso 1 1 d D . . . .
N4 N 0.78788(10) 0.39148(5) 0.30800(11) 0.0147(2) Uani 1 1 d . . . . .
N5 N 0.91755(11) 0.41897(6) 0.23744(13) 0.0217(3) Uani 1 1 d D . . . .
H5N H 0.8695(18) 0.4123(11) 0.1661(17) 0.031(6) Uiso 1 1 d D . . . .
N6 N 0.71840(10) 0.28670(5) 0.16760(12) 0.0155(2) Uani 1 1 d . . . . .
N7 N 0.85840(13) 0.29211(6) 0.10106(15) 0.0246(3) Uani 1 1 d D . . . .
H7N H 0.834(2) 0.3215(8) 0.066(2) 0.037(7) Uiso 1 1 d D . . . .
N8 N 0.53029(11) 0.34403(6) -0.00804(13) 0.0211(2) Uani 1 1 d . . . . .
F1 F 0.43623(11) 0.39051(5) 0.48269(12) 0.0328(2) Uani 1 1 d . . . . .
F2 F 0.31833(10) 0.32802(5) 0.37503(11) 0.0342(3) Uani 1 1 d . . . . .
F3 F 0.48661(10) 0.30386(5) 0.48493(12) 0.0324(2) Uani 1 1 d . . . . .
F4 F 0.47215(9) 0.34104(5) 0.65391(10) 0.0311(2) Uani 1 1 d . . . . .
F5 F 0.30362(9) 0.36457(5) 0.54443(11) 0.0302(2) Uani 1 1 d . . . . .
F6 F 0.35565(9) 0.27798(4) 0.54683(11) 0.0290(2) Uani 1 1 d . . . . .
P3 P 0.39519(3) 0.33454(2) 0.51446(4) 0.02039(8) Uani 1 1 d . . . . .
Ni1 Ni 0.66382(2) 0.36896(2) 0.14140(2) 0.01342(5) Uani 1 1 d . . . . .
Br1 Br 0.72852(2) 0.40195(2) -0.02705(2) 0.01989(5) 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'
F F 0.0171 0.0103 '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'
Ni Ni 0.3393 1.1124 '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
N1 C1 C2 108.10(12) . . ?
N1 C1 H1A 110.1 . . ?
C2 C1 H1A 110.1 . . ?
N1 C1 H1AB 110.1 . . ?
C2 C1 H1AB 110.1 . . ?
H1A C1 H1AB 108.4 . . ?
N2 C2 C3 123.57(15) . . ?
N2 C2 C1 114.71(13) . . ?
C3 C2 C1 121.69(14) . . ?
C2 C3 C4 118.52(16) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C5 C4 C3 119.25(16) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 119.32(16) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
N2 C6 N3 116.03(14) . . ?
N2 C6 C5 121.93(15) . . ?
N3 C6 C5 122.02(15) . . ?
C8 C7 C12 119.66(17) . . ?
C8 C7 N3 122.94(17) . . ?
C12 C7 N3 117.16(17) . . ?
C7 C8 C9 119.67(19) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C10 C9 C8 120.6(2) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C9 119.56(19) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 120.4(2) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C7 120.1(2) . . ?
C11 C12 H12 119.9 . . ?
C7 C12 H12 119.9 . . ?
N1 C13 C14 114.87(12) . . ?
N1 C13 H13A 108.6 . . ?
C14 C13 H13A 108.5 . . ?
N1 C13 H13B 108.6 . . ?
C14 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
N4 C14 C15 123.50(14) . . ?
N4 C14 C13 118.34(13) . . ?
C15 C14 C13 117.95(13) . . ?
C14 C15 C16 118.57(14) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
C17 C16 C15 119.08(14) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C16 C17 C18 119.60(14) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
N4 C18 N5 116.85(13) . . ?
N4 C18 C17 121.59(13) . . ?
N5 C18 C17 121.56(13) . . ?
C24 C19 C20 119.78(14) . . ?
C24 C19 N5 119.04(14) . . ?
C20 C19 N5 121.13(15) . . ?
C19 C20 C21 119.69(16) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C22 C21 C20 120.25(16) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C21 119.93(15) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 120.20(15) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C19 120.13(15) . . ?
C23 C24 H24 119.9 . . ?
C19 C24 H24 119.9 . . ?
N1 C25 C26 109.69(12) . . ?
N1 C25 H25A 109.7 . . ?
C26 C25 H25A 109.7 . . ?
N1 C25 H25B 109.7 . . ?
C26 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
N6 C26 C27 123.69(14) . . ?
N6 C26 C25 116.07(13) . . ?
C27 C26 C25 120.23(13) . . ?
C26 C27 C28 118.21(14) . . ?
C26 C27 H27 120.9 . . ?
C28 C27 H27 120.9 . . ?
C29 C28 C27 119.58(14) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C30 119.21(15) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
N6 C30 N7 117.58(13) . . ?
N6 C30 C29 121.74(14) . . ?
N7 C30 C29 120.65(14) . . ?
C32 C31 C36 119.93(15) . . ?
C32 C31 N7 120.56(15) . . ?
C36 C31 N7 119.51(16) . . ?
C33 C32 C31 120.25(17) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C34 120.04(19) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 120.00(17) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 120.64(18) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C35 C36 C31 119.13(18) . . ?
C35 C36 H36 120.4 . . ?
C31 C36 H36 120.4 . . ?
N8 C37 C38 177.84(17) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C25 N1 C1 112.15(11) . . ?
C25 N1 C13 110.32(12) . . ?
C1 N1 C13 110.56(12) . . ?
C25 N1 Ni1 107.31(9) . . ?
C1 N1 Ni1 106.85(9) . . ?
C13 N1 Ni1 109.50(9) . . ?
C6 N2 C2 117.39(14) . . ?
C6 N2 Ni1 130.18(11) . . ?
C2 N2 Ni1 110.15(10) . . ?
C6 N3 C7 128.07(15) . . ?
C6 N3 H3N 117.5(17) . . ?
C7 N3 H3N 114.4(17) . . ?
C14 N4 C18 117.50(12) . . ?
C14 N4 Ni1 109.31(9) . . ?
C18 N4 Ni1 132.08(10) . . ?
C18 N5 C19 124.62(13) . . ?
C18 N5 H5N 114.1(18) . . ?
C19 N5 H5N 118.2(18) . . ?
C30 N6 C26 117.53(13) . . ?
C30 N6 Ni1 131.35(10) . . ?
C26 N6 Ni1 110.47(9) . . ?
C30 N7 C31 123.00(13) . . ?
C30 N7 H7N 119.7(19) . . ?
C31 N7 H7N 115.2(19) . . ?
C37 N8 Ni1 172.35(13) . . ?
F1 P3 F2 90.03(7) . . ?
F1 P3 F4 89.97(7) . . ?
F2 P3 F4 179.96(10) . . ?
F1 P3 F5 90.63(7) . . ?
F2 P3 F5 90.39(7) . . ?
F4 P3 F5 89.65(7) . . ?
F1 P3 F3 89.97(7) . . ?
F2 P3 F3 89.68(7) . . ?
F4 P3 F3 90.28(7) . . ?
F5 P3 F3 179.40(7) . . ?
F1 P3 F6 179.18(7) . . ?
F2 P3 F6 90.32(7) . . ?
F4 P3 F6 89.68(7) . . ?
F5 P3 F6 90.11(6) . . ?
F3 P3 F6 89.29(6) . . ?
N1 Ni1 N8 88.35(5) . . ?
N1 Ni1 N4 84.09(5) . . ?
N8 Ni1 N4 172.40(5) . . ?
N1 Ni1 N6 80.24(5) . . ?
N8 Ni1 N6 89.14(5) . . ?
N4 Ni1 N6 90.23(5) . . ?
N1 Ni1 N2 78.51(5) . . ?
N8 Ni1 N2 93.52(5) . . ?
N4 Ni1 N2 84.33(5) . . ?
N6 Ni1 N2 158.49(5) . . ?
N1 Ni1 Br1 171.19(4) . . ?
N8 Ni1 Br1 83.33(4) . . ?
N4 Ni1 Br1 104.19(3) . . ?
N6 Ni1 Br1 102.42(3) . . ?
N2 Ni1 Br1 99.09(3) . . ?
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 1.483(2) . ?
C1 C2 1.504(2) . ?
C1 H1A 0.9900 . ?
C1 H1AB 0.9900 . ?
C2 N2 1.360(2) . ?
C2 C3 1.376(2) . ?
C3 C4 1.397(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.372(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.409(2) . ?
C5 H5 0.9500 . ?
C6 N2 1.353(2) . ?
C6 N3 1.361(2) . ?
C7 C8 1.393(3) . ?
C7 C12 1.394(3) . ?
C7 N3 1.410(2) . ?
C8 C9 1.394(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.389(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 N1 1.491(2) . ?
C13 C14 1.505(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N4 1.3582(18) . ?
C14 C15 1.380(2) . ?
C15 C16 1.397(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.374(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.409(2) . ?
C17 H17 0.9500 . ?
C18 N4 1.3595(18) . ?
C18 N5 1.3653(19) . ?
C19 C24 1.392(2) . ?
C19 C20 1.394(2) . ?
C19 N5 1.4261(19) . ?
C20 C21 1.397(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.389(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.392(2) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 N1 1.4787(19) . ?
C25 C26 1.505(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 N6 1.3614(18) . ?
C26 C27 1.380(2) . ?
C27 C28 1.398(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.373(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.415(2) . ?
C29 H29 0.9500 . ?
C30 N6 1.3539(19) . ?
C30 N7 1.362(2) . ?
C31 C32 1.390(2) . ?
C31 C36 1.396(2) . ?
C31 N7 1.428(2) . ?
C32 C33 1.384(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.384(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.382(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.393(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 N8 1.144(2) . ?
C37 C38 1.454(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
N1 Ni1 2.0722(12) . ?
N2 Ni1 2.2203(13) . ?
N3 H3N 0.854(16) . ?
N4 Ni1 2.1478(13) . ?
N5 H5N 0.874(17) . ?
N6 Ni1 2.1707(13) . ?
N7 H7N 0.851(17) . ?
N8 Ni1 2.1129(14) . ?
F1 P3 1.6026(12) . ?
F2 P3 1.6044(12) . ?
F3 P3 1.6088(12) . ?
F4 P3 1.6050(12) . ?
F5 P3 1.6055(12) . ?
F6 P3 1.6093(12) . ?
Ni1 Br1 2.5934(3) . ?
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
_geom_hbond_publ_flag
N3 H3N Br1 0.854(16) 2.411(17) 3.2261(16) 160(2) . yes
N5 H5N Br1 0.874(17) 2.399(17) 3.2691(14) 174(2) . yes
N7 H7N Br1 0.851(17) 2.480(18) 3.3174(15) 168(3) . yes
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 N2 43.19(18) . . . . ?
N1 C1 C2 C3 -135.00(16) . . . . ?
N2 C2 C3 C4 1.2(3) . . . . ?
C1 C2 C3 C4 179.26(17) . . . . ?
C2 C3 C4 C5 -1.3(3) . . . . ?
C3 C4 C5 C6 0.9(3) . . . . ?
C4 C5 C6 N2 -0.4(3) . . . . ?
C4 C5 C6 N3 178.0(2) . . . . ?
C12 C7 C8 C9 1.3(3) . . . . ?
N3 C7 C8 C9 175.50(18) . . . . ?
C7 C8 C9 C10 -1.5(3) . . . . ?
C8 C9 C10 C11 0.6(3) . . . . ?
C9 C10 C11 C12 0.7(3) . . . . ?
C10 C11 C12 C7 -1.0(3) . . . . ?
C8 C7 C12 C11 0.0(3) . . . . ?
N3 C7 C12 C11 -174.58(19) . . . . ?
N1 C13 C14 N4 -22.9(2) . . . . ?
N1 C13 C14 C15 162.24(14) . . . . ?
N4 C14 C15 C16 -3.4(3) . . . . ?
C13 C14 C15 C16 171.14(16) . . . . ?
C14 C15 C16 C17 -0.2(3) . . . . ?
C15 C16 C17 C18 2.6(3) . . . . ?
C16 C17 C18 N4 -1.6(2) . . . . ?
C16 C17 C18 N5 178.85(17) . . . . ?
C24 C19 C20 C21 1.8(3) . . . . ?
N5 C19 C20 C21 179.29(16) . . . . ?
C19 C20 C21 C22 -1.8(3) . . . . ?
C20 C21 C22 C23 0.7(3) . . . . ?
C21 C22 C23 C24 0.5(3) . . . . ?
C22 C23 C24 C19 -0.6(3) . . . . ?
C20 C19 C24 C23 -0.6(2) . . . . ?
N5 C19 C24 C23 -178.16(15) . . . . ?
N1 C25 C26 N6 -36.93(18) . . . . ?
N1 C25 C26 C27 144.14(14) . . . . ?
N6 C26 C27 C28 -1.9(2) . . . . ?
C25 C26 C27 C28 176.95(15) . . . . ?
C26 C27 C28 C29 0.3(3) . . . . ?
C27 C28 C29 C30 1.3(3) . . . . ?
C28 C29 C30 N6 -1.6(2) . . . . ?
C28 C29 C30 N7 176.56(17) . . . . ?
C36 C31 C32 C33 0.2(3) . . . . ?
N7 C31 C32 C33 179.70(16) . . . . ?
C31 C32 C33 C34 -0.4(3) . . . . ?
C32 C33 C34 C35 0.4(3) . . . . ?
C33 C34 C35 C36 -0.3(3) . . . . ?
C34 C35 C36 C31 0.1(3) . . . . ?
C32 C31 C36 C35 -0.1(3) . . . . ?
N7 C31 C36 C35 -179.56(17) . . . . ?
C26 C25 N1 C1 160.62(12) . . . . ?
C26 C25 N1 C13 -75.66(15) . . . . ?
C26 C25 N1 Ni1 43.57(13) . . . . ?
C2 C1 N1 C25 -167.63(12) . . . . ?
C2 C1 N1 C13 68.78(15) . . . . ?
C2 C1 N1 Ni1 -50.30(13) . . . . ?
C14 C13 N1 C25 129.83(14) . . . . ?
C14 C13 N1 C1 -105.53(14) . . . . ?
C14 C13 N1 Ni1 11.94(16) . . . . ?
N3 C6 N2 C2 -178.21(16) . . . . ?
C5 C6 N2 C2 0.3(3) . . . . ?
N3 C6 N2 Ni1 20.8(2) . . . . ?
C5 C6 N2 Ni1 -160.72(14) . . . . ?
C3 C2 N2 C6 -0.7(2) . . . . ?
C1 C2 N2 C6 -178.85(14) . . . . ?
C3 C2 N2 Ni1 163.92(14) . . . . ?
C1 C2 N2 Ni1 -14.22(16) . . . . ?
N2 C6 N3 C7 -161.61(19) . . . . ?
C5 C6 N3 C7 19.9(3) . . . . ?
C8 C7 N3 C6 40.3(3) . . . . ?
C12 C7 N3 C6 -145.3(2) . . . . ?
C15 C14 N4 C18 4.5(2) . . . . ?
C13 C14 N4 C18 -170.09(14) . . . . ?
C15 C14 N4 Ni1 -164.92(13) . . . . ?
C13 C14 N4 Ni1 20.51(16) . . . . ?
N5 C18 N4 C14 177.70(14) . . . . ?
C17 C18 N4 C14 -1.9(2) . . . . ?
N5 C18 N4 Ni1 -15.8(2) . . . . ?
C17 C18 N4 Ni1 164.56(12) . . . . ?
N4 C18 N5 C19 175.94(15) . . . . ?
C17 C18 N5 C19 -4.4(3) . . . . ?
C24 C19 N5 C18 -118.41(18) . . . . ?
C20 C19 N5 C18 64.1(2) . . . . ?
N7 C30 N6 C26 -178.07(14) . . . . ?
C29 C30 N6 C26 0.2(2) . . . . ?
N7 C30 N6 Ni1 -8.3(2) . . . . ?
C29 C30 N6 Ni1 169.92(12) . . . . ?
C27 C26 N6 C30 1.6(2) . . . . ?
C25 C26 N6 C30 -177.25(13) . . . . ?
C27 C26 N6 Ni1 -170.18(13) . . . . ?
C25 C26 N6 Ni1 10.94(16) . . . . ?
N6 C30 N7 C31 -175.51(15) . . . . ?
C29 C30 N7 C31 6.2(3) . . . . ?
C32 C31 N7 C30 68.9(2) . . . . ?
C36 C31 N7 C30 -111.6(2) . . . . ?
