# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2072161'
loop_
_audit_author_name
_audit_author_address
'Heng Liu'
;CIAC
China
;
_audit_update_record             
;
2021-03-22 deposited with the CCDC.	2021-10-11 downloaded from the CCDC.
;
_audit_creation_date             2018-12-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H60 Br2 N2 Ni, 2(C H2 Cl2)'
_chemical_formula_sum            'C64 H64 Br2 Cl4 N2 Ni'
_chemical_formula_weight         1221.50
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   31.961(2)
_cell_length_b                   12.0016(8)
_cell_length_c                   18.5133(13)
_cell_angle_alpha                90
_cell_angle_beta                 125.0420(10)
_cell_angle_gamma                90
_cell_volume                     5814.1(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5947
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.934
_cell_measurement_theta_min      2.548
_shelx_estimated_absorpt_T_max   0.944
_shelx_estimated_absorpt_T_min   0.910
_exptl_absorpt_coefficient_mu    1.933
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.806891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS v.2.10 (Bruker,2003) was used for absorption correction. R(int) was 0.0547 before and 0.0216 after correction. The Ratio of minimum to maximum transmission is 0.8069. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16288
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.376
_diffrn_reflns_theta_min         1.556
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4631
_reflns_number_total             5909
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'SAINT v6.45A (Bruker, 2003)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.526
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         5909
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0535
_refine_ls_restrained_S_all      1.042
_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)+(0.0938P)²+13.0960P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1523
_refine_ls_wR_factor_ref         0.1639
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C30) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C16(H16)
3.b Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B)
3.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C10(H10), C12(H12), C18(H18), C19(H19), C20(H20),
 C21(H21), C22(H22), C24(H24), C25(H25), C27(H27), C28(H28)
3.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.54132(2) 1.09105(4) 0.88296(3) 0.05793(18) Uani 1 1 d . . . . .
Ni01 Ni 0.500000 0.99384(5) 0.750000 0.03137(18) Uani 1 2 d S T P . .
N1 N 0.45757(10) 0.8660(2) 0.74872(17) 0.0283(6) Uani 1 1 d . . . . .
C1 C 0.47673(12) 0.7710(3) 0.7510(2) 0.0291(7) Uani 1 1 d . . . . .
C2 C 0.46427(13) 0.6540(3) 0.7546(2) 0.0328(7) Uani 1 1 d . . . . .
C3 C 0.500000 0.5902(4) 0.750000 0.0333(10) Uani 1 2 d S T P . .
C4 C 0.500000 0.4725(4) 0.750000 0.0397(11) Uani 1 2 d S T P . .
C5 C 0.46259(16) 0.4205(3) 0.7561(3) 0.0452(9) Uani 1 1 d . . . . .
H5 H 0.461218 0.343179 0.756845 0.054 Uiso 1 1 calc R . . . .
C6 C 0.42801(16) 0.4827(3) 0.7608(3) 0.0482(9) Uani 1 1 d . . . . .
H6 H 0.403714 0.445984 0.764593 0.058 Uiso 1 1 calc R . . . .
C7 C 0.42818(14) 0.6011(3) 0.7601(3) 0.0394(8) Uani 1 1 d . . . . .
H7 H 0.404480 0.641516 0.763356 0.047 Uiso 1 1 calc R . . . .
C8 C 0.41204(12) 0.8688(3) 0.7483(2) 0.0294(7) Uani 1 1 d . . . . .
C9 C 0.41793(13) 0.8635(3) 0.8294(2) 0.0330(7) Uani 1 1 d . . . . .
C10 C 0.37360(14) 0.8622(3) 0.8265(2) 0.0379(8) Uani 1 1 d . . . . .
H10 H 0.376311 0.859396 0.879248 0.045 Uiso 1 1 calc R . . . .
C11 C 0.32521(14) 0.8650(3) 0.7474(3) 0.0375(8) Uani 1 1 d . . . . .
C12 C 0.32137(13) 0.8730(3) 0.6695(2) 0.0339(7) Uani 1 1 d . . . . .
H12 H 0.289145 0.876312 0.616510 0.041 Uiso 1 1 calc R . . . .
C13 C 0.36451(12) 0.8763(3) 0.6681(2) 0.0294(7) Uani 1 1 d . . . . .
C14 C 0.47001(15) 0.8574(4) 0.9156(2) 0.0453(9) Uani 1 1 d . . . . .
H14A H 0.485557 0.787081 0.919761 0.068 Uiso 1 1 calc GR . . . .
H14B H 0.466620 0.864587 0.963675 0.068 Uiso 1 1 calc GR . . . .
H14C H 0.491023 0.916726 0.918307 0.068 Uiso 1 1 calc GR . . . .
C15 C 0.27747(16) 0.8613(4) 0.7471(3) 0.0542(10) Uani 1 1 d . . . . .
H15A H 0.247839 0.873807 0.688201 0.081 Uiso 1 1 calc GR . . . .
H15B H 0.279541 0.918172 0.785469 0.081 Uiso 1 1 calc GR . . . .
H15C H 0.274936 0.789644 0.767278 0.081 Uiso 1 1 calc GR . . . .
C16 C 0.36089(13) 0.8822(3) 0.5820(2) 0.0311(7) Uani 1 1 d . . . . .
H16 H 0.390098 0.926588 0.594455 0.037 Uiso 1 1 calc R . . . .
C17 C 0.31296(13) 0.9431(3) 0.5094(2) 0.0347(7) Uani 1 1 d . . . . .
C18 C 0.30946(16) 1.0568(3) 0.5186(3) 0.0490(9) Uani 1 1 d . . . . .
H18 H 0.336068 1.093816 0.568114 0.059 Uiso 1 1 calc R . . . .
C19 C 0.26629(19) 1.1156(4) 0.4542(3) 0.0591(11) Uani 1 1 d . . . . .
H19 H 0.264042 1.191670 0.461076 0.071 Uiso 1 1 calc R . . . .
C20 C 0.22651(16) 1.0615(4) 0.3796(3) 0.0575(12) Uani 1 1 d . . . . .
H20 H 0.197728 1.100943 0.336473 0.069 Uiso 1 1 calc R . . . .
C21 C 0.23001(16) 0.9512(4) 0.3702(3) 0.0548(11) Uani 1 1 d . . . . .
H21 H 0.203351 0.914876 0.320374 0.066 Uiso 1 1 calc R . . . .
C22 C 0.27272(15) 0.8908(3) 0.4338(3) 0.0450(9) Uani 1 1 d . . . . .
H22 H 0.274475 0.814892 0.425805 0.054 Uiso 1 1 calc R . . . .
C23 C 0.36703(12) 0.7663(3) 0.5549(2) 0.0327(7) Uani 1 1 d . . . . .
C24 C 0.33903(14) 0.6760(3) 0.5507(2) 0.0404(8) Uani 1 1 d . . . . .
H24 H 0.316309 0.684864 0.566351 0.048 Uiso 1 1 calc R . . . .
C25 C 0.34420(16) 0.5713(3) 0.5233(3) 0.0454(9) Uani 1 1 d . . . . .
H25 H 0.324180 0.512323 0.519530 0.055 Uiso 1 1 calc R . . . .
C26 C 0.37878(15) 0.5541(3) 0.5015(2) 0.0432(9) Uani 1 1 d . . . . .
C27 C 0.40683(16) 0.6454(3) 0.5066(3) 0.0466(9) Uani 1 1 d . . . . .
H27 H 0.430345 0.636603 0.492720 0.056 Uiso 1 1 calc R . . . .
C28 C 0.40084(14) 0.7503(3) 0.5321(2) 0.0398(8) Uani 1 1 d . . . . .
H28 H 0.419865 0.810086 0.533717 0.048 Uiso 1 1 calc R . . . .
C29 C 0.38288(17) 0.4404(4) 0.4680(3) 0.0526(10) Uani 1 1 d . . . . .
C30 C 0.4377(2) 0.4177(5) 0.4979(5) 0.100(2) Uani 1 1 d . U . . .
H30A H 0.447752 0.472650 0.472887 0.150 Uiso 1 1 calc GR . . . .
H30B H 0.439678 0.344920 0.478439 0.150 Uiso 1 1 calc GR . . . .
H30C H 0.460224 0.421262 0.561077 0.150 Uiso 1 1 calc GR . . . .
C31 C 0.3644(3) 0.3448(4) 0.4983(4) 0.096(2) Uani 1 1 d . . . . .
H31A H 0.382398 0.347247 0.561259 0.144 Uiso 1 1 calc GR . . . .
H31B H 0.370830 0.274867 0.481226 0.144 Uiso 1 1 calc GR . . . .
H31C H 0.328404 0.352718 0.471222 0.144 Uiso 1 1 calc GR . . . .
C32 C 0.3493(2) 0.4431(4) 0.3677(3) 0.0678(14) Uani 1 1 d . . . . .
H32A H 0.314251 0.452760 0.347115 0.102 Uiso 1 1 calc GR . . . .
H32B H 0.352867 0.374352 0.345298 0.102 Uiso 1 1 calc GR . . . .
H32C H 0.359488 0.503998 0.347472 0.102 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.40937(10) 0.8178(2) 0.3333(2) 0.1408(9) Uani 1 1 d . . . . .
Cl2 Cl 0.29885(8) 0.84487(15) 0.20692(13) 0.1122(6) Uani 1 1 d . . . . .
C33 C 0.3463(3) 0.8355(6) 0.3130(5) 0.108(2) Uani 1 1 d . . . . .
H33A H 0.339854 0.772770 0.338419 0.129 Uiso 1 1 calc R . . . .
H33B H 0.346720 0.902391 0.342856 0.129 Uiso 1 1 calc R . . . .


_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
Br1 Ni01 2.3305(5) . ?
Ni01 N1 2.039(3) 2_656 ?
Ni01 N1 2.039(3) . ?
N1 C1 1.283(4) . ?
N1 C8 1.451(4) . ?
C1 C1 1.510(6) 2_656 ?
C1 C2 1.472(4) . ?
C2 C3 1.418(4) . ?
C2 C7 1.371(5) . ?
C3 C4 1.412(7) . ?
C4 C5 1.409(5) 2_656 ?
C4 C5 1.409(5) . ?
C5 C6 1.378(6) . ?
C6 C7 1.420(5) . ?
C8 C9 1.403(4) . ?
C8 C13 1.390(5) . ?
C9 C10 1.387(5) . ?
C9 C14 1.508(5) . ?
C10 C11 1.392(5) . ?
C11 C12 1.378(5) . ?
C11 C15 1.523(5) . ?
C12 C13 1.395(5) . ?
C13 C16 1.532(4) . ?
C16 C17 1.523(5) . ?
C16 C23 1.529(5) . ?
C17 C18 1.388(6) . ?
C17 C22 1.393(5) . ?
C18 C19 1.391(6) . ?
C19 C20 1.389(7) . ?
C20 C21 1.348(7) . ?
C21 C22 1.389(6) . ?
C23 C24 1.379(5) . ?
C23 C28 1.381(5) . ?
C24 C25 1.400(5) . ?
C25 C26 1.392(6) . ?
C26 C27 1.384(6) . ?
C26 C29 1.536(5) . ?
C27 C28 1.395(5) . ?
C29 C30 1.530(7) . ?
C29 C31 1.535(8) . ?
C29 C32 1.520(6) . ?
Cl1 C33 1.840(9) . ?
Cl2 C33 1.658(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
Br1 Ni01 Br1 119.92(4) 2_656 . ?
N1 Ni01 Br1 111.02(7) 2_656 2_656 ?
N1 Ni01 Br1 113.25(7) 2_656 . ?
N1 Ni01 Br1 111.02(7) . . ?
N1 Ni01 Br1 113.25(7) . 2_656 ?
N1 Ni01 N1 82.38(15) 2_656 . ?
C1 N1 Ni01 111.5(2) . . ?
C1 N1 C8 118.6(3) . . ?
C8 N1 Ni01 129.9(2) . . ?
N1 C1 C1 117.21(17) . 2_656 ?
N1 C1 C2 135.5(3) . . ?
C2 C1 C1 107.28(18) . 2_656 ?
C3 C2 C1 105.4(3) . . ?
C7 C2 C1 134.9(3) . . ?
C7 C2 C3 119.7(3) . . ?
C2 C3 C2 114.6(4) 2_656 . ?
C4 C3 C2 122.7(2) . 2_656 ?
C4 C3 C2 122.7(2) . . ?
C5 C4 C3 116.3(2) . . ?
C5 C4 C3 116.3(2) 2_656 . ?
C5 C4 C5 127.4(5) 2_656 . ?
C6 C5 C4 120.9(4) . . ?
C5 C6 C7 122.3(4) . . ?
C2 C7 C6 118.1(3) . . ?
C9 C8 N1 118.4(3) . . ?
C13 C8 N1 119.0(3) . . ?
C13 C8 C9 122.6(3) . . ?
C8 C9 C14 121.5(3) . . ?
C10 C9 C8 116.9(3) . . ?
C10 C9 C14 121.5(3) . . ?
C9 C10 C11 122.3(3) . . ?
C10 C11 C15 120.6(3) . . ?
C12 C11 C10 118.7(3) . . ?
C12 C11 C15 120.7(4) . . ?
C11 C12 C13 121.8(3) . . ?
C8 C13 C12 117.6(3) . . ?
C8 C13 C16 119.9(3) . . ?
C12 C13 C16 122.4(3) . . ?
C17 C16 C13 112.1(3) . . ?
C17 C16 C23 113.6(3) . . ?
C23 C16 C13 110.6(3) . . ?
C18 C17 C16 118.3(3) . . ?
C18 C17 C22 118.3(3) . . ?
C22 C17 C16 123.4(3) . . ?
C17 C18 C19 120.2(4) . . ?
C20 C19 C18 120.4(4) . . ?
C21 C20 C19 119.4(4) . . ?
C20 C21 C22 121.1(4) . . ?
C21 C22 C17 120.5(4) . . ?
C24 C23 C16 122.1(3) . . ?
C24 C23 C28 118.0(3) . . ?
C28 C23 C16 119.9(3) . . ?
C23 C24 C25 121.2(3) . . ?
C26 C25 C24 121.1(4) . . ?
C25 C26 C29 121.0(4) . . ?
C27 C26 C25 116.9(3) . . ?
C27 C26 C29 121.9(4) . . ?
C26 C27 C28 121.9(3) . . ?
C23 C28 C27 120.8(3) . . ?
C30 C29 C26 111.0(4) . . ?
C30 C29 C31 109.7(5) . . ?
C31 C29 C26 112.1(4) . . ?
C32 C29 C26 108.0(3) . . ?
C32 C29 C30 107.8(4) . . ?
C32 C29 C31 108.2(5) . . ?
Cl2 C33 Cl1 113.5(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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. 
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#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2072162'
loop_
_audit_author_name
_audit_author_address
'Heng Liu'
;CIAC
China
;
_audit_update_record             
;
2021-03-22 deposited with the CCDC.	2021-10-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H24 Br N Ni0.50'
_chemical_formula_weight         519.78

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.143(4)
_cell_length_b                   12.407(2)
_cell_length_c                   17.891(3)
_cell_angle_alpha                90
_cell_angle_beta                 119.380(4)
_cell_angle_gamma                90
_cell_volume                     5637.1(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    207(2)
_cell_measurement_reflns_used    4977
_cell_measurement_theta_min      2.00
_cell_measurement_theta_max      25.03

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_F_000             2128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.799
_shelx_estimated_absorpt_T_min   0.704
_shelx_estimated_absorpt_T_max   0.813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7039
_exptl_absorpt_correction_T_max  0.8134
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      207(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36170
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_av_R_equivalents  0.0987
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.004
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4977
_reflns_number_gt                3185
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0892P)²+4.3067P] 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_number_reflns         4977
_refine_ls_number_parameters     306
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0627
_refine_ls_wR_factor_ref         0.1856
_refine_ls_wR_factor_gt          0.1689
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.106
_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
Ni1 Ni 0.000000 0.53471(7) 0.250000 0.0422(3) Uani 1 2 d S T P . .
Br1 Br 0.05046(3) 0.43953(6) 0.20407(5) 0.0801(3) Uani 1 1 d . . . . .
N1 N 0.04122(13) 0.6576(3) 0.3282(2) 0.0379(9) Uani 1 1 d . . . . .
C1 C 0.02198(16) 0.7497(4) 0.2964(3) 0.0354(11) Uani 1 1 d . . . . .
C2 C 0.03313(17) 0.8624(4) 0.3237(3) 0.0389(11) Uani 1 1 d . . . . .
C3 C 0.000000 0.9228(6) 0.250000 0.0424(17) Uani 1 2 d S T P . .
C4 C 0.000000 1.0366(6) 0.250000 0.0528(19) Uani 1 2 d S T P . .
C5 C 0.0339(2) 1.0869(5) 0.3293(4) 0.0605(15) Uani 1 1 d . . . . .
H5A H 0.035074 1.162536 0.332623 0.073 Uiso 1 1 calc R U . . .
C6 C 0.0649(2) 1.0279(5) 0.4011(4) 0.0582(15) Uani 1 1 d . . . . .
H6A H 0.086251 1.064027 0.453003 0.070 Uiso 1 1 calc R U . . .
C7 C 0.0659(2) 0.9138(5) 0.3995(3) 0.0511(13) Uani 1 1 d . . . . .
H7A H 0.088283 0.874284 0.448986 0.061 Uiso 1 1 calc R U . . .
C8 C 0.08552(17) 0.6480(4) 0.4156(3) 0.0385(11) Uani 1 1 d . . . . .
C9 C 0.13626(17) 0.6399(4) 0.4272(3) 0.0407(12) Uani 1 1 d . . . . .
C10 C 0.17657(19) 0.6253(5) 0.5110(3) 0.0545(14) Uani 1 1 d . . . . .
H10A H 0.211376 0.620044 0.521316 0.065 Uiso 1 1 calc R U . . .
C11 C 0.16744(19) 0.6182(5) 0.5798(3) 0.0528(14) Uani 1 1 d . . . . .
C12 C 0.1163(2) 0.6268(5) 0.5646(3) 0.0532(14) Uani 1 1 d . . . . .
H12A H 0.109840 0.620882 0.611045 0.064 Uiso 1 1 calc R U . . .
C13 C 0.07424(19) 0.6439(4) 0.4830(3) 0.0483(13) Uani 1 1 d . . . . .
C14 C 0.01867(19) 0.6575(5) 0.4680(3) 0.0597(15) Uani 1 1 d . . . . .
H14A H -0.005274 0.613726 0.419484 0.090 Uiso 1 1 calc R U . . .
H14B H 0.008433 0.732669 0.456053 0.090 Uiso 1 1 calc R U . . .
H14C H 0.017281 0.634986 0.518729 0.090 Uiso 1 1 calc R U . . .
C15 C 0.2120(2) 0.5981(6) 0.6718(4) 0.080(2) Uani 1 1 d . . . . .
H15A H 0.201831 0.540725 0.697509 0.120 Uiso 1 1 calc R U . . .
H15B H 0.218530 0.663471 0.705315 0.120 Uiso 1 1 calc R U . . .
H15C H 0.243750 0.577561 0.670628 0.120 Uiso 1 1 calc R U . . .
C16 C 0.14635(17) 0.6514(4) 0.3518(3) 0.0434(12) Uani 1 1 d . . . . .
H16A H 0.116565 0.615480 0.302383 0.052 Uiso 1 1 calc R U . . .
C17 C 0.14425(18) 0.7685(5) 0.3275(3) 0.0509(14) Uani 1 1 d . . . . .
C18 C 0.1133(2) 0.8000(5) 0.2423(4) 0.0620(16) Uani 1 1 d . . . . .
H18A H 0.094810 0.748673 0.199116 0.074 Uiso 1 1 calc R U . . .
C19 C 0.1100(2) 0.9149(6) 0.2213(4) 0.0753(19) Uani 1 1 d . U . . .
C20 C 0.0772(3) 0.9500(7) 0.1386(5) 0.096(2) Uani 1 1 d . . . . .
H20A H 0.057509 0.900599 0.094408 0.115 Uiso 1 1 calc R U . . .
C21 C 0.0739(4) 1.0624(9) 0.1217(7) 0.116(3) Uani 1 1 d . . . . .
H21A H 0.052293 1.088792 0.065911 0.139 Uiso 1 1 calc R U . . .
C22 C 0.1029(5) 1.1325(9) 0.1887(9) 0.125(4) Uani 1 1 d . . . . .
H22A H 0.098854 1.206420 0.175512 0.151 Uiso 1 1 calc R U . . .
C23 C 0.1343(4) 1.1077(8) 0.2659(8) 0.111(3) Uani 1 1 d . . . . .
H23 H 0.153492 1.160316 0.307391 0.133 Uiso 1 1 calc R U . . .
C24 C 0.1394(3) 0.9885(6) 0.2881(6) 0.085(2) Uani 1 1 d . U . . .
C25 C 0.1707(3) 0.9537(6) 0.3704(5) 0.079(2) Uani 1 1 d . . . . .
H25A H 0.190923 1.003287 0.414067 0.095 Uiso 1 1 calc R U . . .
C26 C 0.1722(2) 0.8476(5) 0.3887(4) 0.0597(15) Uani 1 1 d . . . . .
H26A H 0.193429 0.825795 0.445935 0.072 Uiso 1 1 calc R U . . .
C27 C 0.19632(18) 0.5941(5) 0.3654(3) 0.0492(14) Uani 1 1 d . . . . .
C28 C 0.2367(2) 0.6479(5) 0.3632(4) 0.0645(16) Uani 1 1 d . . . . .
H28A H 0.234656 0.722761 0.353890 0.077 Uiso 1 1 calc R U . . .
C29 C 0.2820(2) 0.5893(6) 0.3751(4) 0.0733(19) Uani 1 1 d . . . . .
H29A H 0.309719 0.626472 0.373894 0.088 Uiso 1 1 calc R U . . .
C30 C 0.2856(2) 0.4850(7) 0.3876(4) 0.0743(19) Uani 1 1 d . . . . .
H30A H 0.315961 0.448694 0.395302 0.089 Uiso 1 1 calc R U . . .
C31 C 0.2456(3) 0.4273(6) 0.3896(5) 0.086(2) Uani 1 1 d . . . . .
H31A H 0.248137 0.352208 0.397760 0.103 Uiso 1 1 calc R U . . .
C32 C 0.2012(2) 0.4837(6) 0.3791(4) 0.0701(17) Uani 1 1 d . . . . .
H32A H 0.174046 0.445749 0.381376 0.084 Uiso 1 1 calc R U . . .


_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
Ni1 N1 2.019(4) . ?
Ni1 N1 2.019(4) 2 ?
Ni1 Br1 2.3277(8) . ?
Ni1 Br1 2.3277(8) 2 ?
N1 C1 1.278(6) . ?
N1 C8 1.464(6) . ?
C1 C2 1.463(7) . ?
C1 C1 1.520(8) 2 ?
C2 C7 1.373(7) . ?
C2 C3 1.409(6) . ?
C3 C4 1.412(10) . ?
C4 C5 1.415(7) 2 ?
C4 C5 1.415(7) . ?
C5 C6 1.365(8) . ?
C5 H5A 0.9400 . ?
C6 C7 1.417(7) . ?
C6 H6A 0.9400 . ?
C7 H7A 0.9400 . ?
C8 C9 1.392(6) . ?
C8 C13 1.398(7) . ?
C9 C10 1.390(7) . ?
C9 C16 1.522(7) . ?
C10 C11 1.383(7) . ?
C10 H10A 0.9400 . ?
C11 C12 1.382(7) . ?
C11 C15 1.537(7) . ?
C12 C13 1.387(7) . ?
C12 H12A 0.9400 . ?
C13 C14 1.515(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C16 C17 1.509(8) . ?
C16 C27 1.529(6) . ?
C16 H16A 0.9900 . ?
C17 C18 1.393(7) . ?
C17 C26 1.397(8) . ?
C18 C19 1.465(9) . ?
C18 H18A 0.9400 . ?
C19 C20 1.381(10) . ?
C19 C24 1.410(10) . ?
C20 C21 1.420(11) . ?
C20 H20A 0.9400 . ?
C21 C22 1.384(13) . ?
C21 H21A 0.9400 . ?
C22 C23 1.264(13) . ?
C22 H22A 0.9400 . ?
C23 C24 1.520(12) . ?
C23 H23 0.9400 . ?
C24 C25 1.367(10) . ?
C25 C26 1.351(9) . ?
C25 H25A 0.9400 . ?
C26 H26A 0.9400 . ?
C27 C28 1.371(7) . ?
C27 C32 1.386(8) . ?
C28 C29 1.427(8) . ?
C28 H28A 0.9400 . ?
C29 C30 1.309(9) . ?
C29 H29A 0.9400 . ?
C30 C31 1.385(10) . ?
C30 H30A 0.9400 . ?
C31 C32 1.399(9) . ?
C31 H31A 0.9400 . ?
C32 H32A 0.9400 . ?

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 Ni1 N1 82.0(2) . 2 ?
N1 Ni1 Br1 111.33(10) . . ?
N1 Ni1 Br1 113.72(11) 2 . ?
N1 Ni1 Br1 113.72(11) . 2 ?
N1 Ni1 Br1 111.33(10) 2 2 ?
Br1 Ni1 Br1 119.03(6) . 2 ?
C1 N1 C8 120.9(4) . . ?
C1 N1 Ni1 112.6(3) . . ?
C8 N1 Ni1 126.3(3) . . ?
N1 C1 C2 136.8(4) . . ?
N1 C1 C1 115.9(3) . 2 ?
C2 C1 C1 107.2(2) . 2 ?
C7 C2 C3 120.1(5) . . ?
C7 C2 C1 134.9(5) . . ?
C3 C2 C1 104.9(4) . . ?
C2 C3 C2 115.7(6) 2 . ?
C2 C3 C4 122.2(3) 2 . ?
C2 C3 C4 122.2(3) . . ?
C3 C4 C5 116.1(4) . 2 ?
C3 C4 C5 116.1(4) . . ?
C5 C4 C5 127.7(8) 2 . ?
C6 C5 C4 121.4(6) . . ?
C6 C5 H5A 119.3 . . ?
C4 C5 H5A 119.3 . . ?
C5 C6 C7 121.8(5) . . ?
C5 C6 H6A 119.1 . . ?
C7 C6 H6A 119.1 . . ?
C2 C7 C6 118.2(5) . . ?
C2 C7 H7A 120.9 . . ?
C6 C7 H7A 120.9 . . ?
C9 C8 C13 123.4(4) . . ?
C9 C8 N1 118.8(4) . . ?
C13 C8 N1 117.8(4) . . ?
C10 C9 C8 116.4(4) . . ?
C10 C9 C16 122.7(4) . . ?
C8 C9 C16 120.9(4) . . ?
C11 C10 C9 122.6(5) . . ?
C11 C10 H10A 118.7 . . ?
C9 C10 H10A 118.7 . . ?
C12 C11 C10 118.7(5) . . ?
C12 C11 C15 119.0(5) . . ?
C10 C11 C15 122.2(5) . . ?
C11 C12 C13 121.9(5) . . ?
C11 C12 H12A 119.0 . . ?
C13 C12 H12A 119.0 . . ?
C12 C13 C8 117.0(4) . . ?
C12 C13 C14 121.3(5) . . ?
C8 C13 C14 121.7(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C9 110.3(4) . . ?
C17 C16 C27 113.2(4) . . ?
C9 C16 C27 113.4(4) . . ?
C17 C16 H16A 106.4 . . ?
C9 C16 H16A 106.4 . . ?
C27 C16 H16A 106.4 . . ?
C18 C17 C26 118.4(6) . . ?
C18 C17 C16 119.9(5) . . ?
C26 C17 C16 121.7(5) . . ?
C17 C18 C19 118.6(6) . . ?
C17 C18 H18A 120.7 . . ?
C19 C18 H18A 120.7 . . ?
C20 C19 C24 121.2(8) . . ?
C20 C19 C18 120.3(8) . . ?
C24 C19 C18 118.5(6) . . ?
C19 C20 C21 118.4(9) . . ?
C19 C20 H20A 120.8 . . ?
C21 C20 H20A 120.8 . . ?
C22 C21 C20 119.0(9) . . ?
C22 C21 H21A 120.5 . . ?
C20 C21 H21A 120.5 . . ?
C23 C22 C21 126.9(12) . . ?
C23 C22 H22A 116.6 . . ?
C21 C22 H22A 116.6 . . ?
C22 C23 C24 116.7(11) . . ?
C22 C23 H23 121.7 . . ?
C24 C23 H23 121.7 . . ?
C25 C24 C19 121.0(7) . . ?
C25 C24 C23 121.1(9) . . ?
C19 C24 C23 117.8(8) . . ?
C26 C25 C24 119.5(7) . . ?
C26 C25 H25A 120.2 . . ?
C24 C25 H25A 120.2 . . ?
C25 C26 C17 123.9(6) . . ?
C25 C26 H26A 118.1 . . ?
C17 C26 H26A 118.1 . . ?
C28 C27 C32 118.0(5) . . ?
C28 C27 C16 122.2(5) . . ?
C32 C27 C16 119.7(5) . . ?
C27 C28 C29 119.4(6) . . ?
C27 C28 H28A 120.3 . . ?
C29 C28 H28A 120.3 . . ?
C30 C29 C28 121.4(6) . . ?
C30 C29 H29A 119.3 . . ?
C28 C29 H29A 119.3 . . ?
C29 C30 C31 121.1(6) . . ?
C29 C30 H30A 119.4 . . ?
C31 C30 H30A 119.4 . . ?
C30 C31 C32 118.2(7) . . ?
C30 C31 H31A 120.9 . . ?
C32 C31 H31A 120.9 . . ?
C27 C32 C31 121.8(6) . . ?
C27 C32 H32A 119.1 . . ?
C31 C32 H32A 119.1 . . ?

_refine_diff_density_max         0.686
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.074

# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.250 0.250 0.500 332.0 66.0
2 0.750 0.250 0.000 332.1 66.3
3 0.250 0.750 0.000 332.1 66.3
4 0.750 0.750 0.500 332.0 66.0
_platon_squeeze_details          
;
;
#===END
