# Supplementary Information (SI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_zmy_auto
_database_code_depnum_ccdc_archive 'CCDC 2364663'
loop_
_audit_author_name
_audit_author_address
'Shengyu Dai'
;Anhui Normal University
China
;
_audit_update_record             
;
2024-07-19 deposited with the CCDC.	2024-10-07 downloaded from the CCDC.
;
_audit_creation_date             2024-06-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H41 Br3 N2 Ni, 0.1[H2O]'
_chemical_formula_sum            'C31 H41 Br3 N2 Ni O2'
_chemical_formula_weight         772.10
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Br Ni'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   18.9221(2)
_cell_length_b                   18.1077(2)
_cell_length_c                   21.0075(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.8140(10)
_cell_angle_gamma                90
_cell_volume                     6925.49(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    20487
_cell_measurement_temperature    296.93(10)
_cell_measurement_theta_max      77.4410
_cell_measurement_theta_min      2.1880
_shelx_estimated_absorpt_T_max   0.631
_shelx_estimated_absorpt_T_min   0.581
_exptl_absorpt_coefficient_mu    5.074
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64392
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear bluish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3120
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27208
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.102
_diffrn_reflns_theta_min         3.707
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.93(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -61.00 -33.00   0.50    0.80    -- -104.50  57.00  60.00   56
  2  ω    -62.00 -33.00   0.50    0.80    -- -104.50  57.00-120.00   58
  3  ω    -62.00 -33.00   0.50    0.80    -- -104.50  57.00-150.00   58
  4  ω    -58.00 -32.00   0.50    0.80    -- -104.50  57.00-180.00   52
  5  ω    -19.00  24.00   0.50    0.20    --  -49.58  19.00-150.00   86
  6  ω    -22.00  11.00   0.50    0.20    --  -49.58  19.00-180.00   66
  7  ω    -22.00  13.00   0.50    0.20    --  -49.58  19.00 -60.00   70
  8  ω     26.00  51.00   0.50    0.20    --   49.58-116.00 -74.00   50
  9  ω     58.00  83.00   0.50    0.20    --   49.58-167.00 139.00   50
 10  ω     67.00  92.00   0.50    0.80    --  106.85-167.00 139.00   50
 11  ω     66.00  92.00   0.50    0.80    --  106.85-116.00 -74.00   52
 12  ω     40.00 102.00   0.50    0.80    --  106.85 -99.00 -90.00  124
 13  ω     36.00 108.00   0.50    0.80    --  106.85 -77.00 -90.00  144
 14  ω     39.00  68.00   0.50    0.80    --  106.85 -57.00 -90.00   58
 15  ω     37.00  69.00   0.50    0.80    --  106.85 -57.00 -60.00   64
 16  ω     37.00  66.00   0.50    0.80    --  106.85 -57.00 -30.00   58
 17  ω     35.00  66.00   0.50    0.80    --  106.85 -57.00 120.00   62
 18  ω    -20.00  44.00   0.50    0.20    --   49.58 -38.00 150.00  128
 19  ω    102.00 152.00   0.50    0.80    --  106.85  19.00 120.00  100
 20  ω   -111.00 -78.00   0.50    0.20    --  -49.58 167.00 159.00   66
 21  ω   -102.00 -77.00   0.50    0.80    -- -104.50 116.00  13.00   50
 22  ω   -111.00 -39.00   0.50    0.80    -- -104.50 125.00 -30.00  144
 23  ω     60.00 122.00   0.50    0.20    --   49.58 167.00 159.00  124
 24  ω    106.00 131.00   0.50    0.80    --  106.85 116.00  13.00   50
 25  ω   -174.00 -98.00   0.50    0.80    -- -104.50 -38.00 120.00  152
 26  ω   -106.00 -81.00   0.50    0.80    -- -104.50-167.00 139.00   50
 27  ω   -114.00 -49.00   0.50    0.20    --  -49.58-167.00 139.00  130
 28  ω   -171.00 -80.00   0.50    0.80    -- -104.50-116.00 -74.00  182
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0163583000
_diffrn_orient_matrix_UB_12      0.0726731000
_diffrn_orient_matrix_UB_13      -0.0393702000
_diffrn_orient_matrix_UB_21      -0.0019330000
_diffrn_orient_matrix_UB_22      -0.0421136000
_diffrn_orient_matrix_UB_23      -0.0641755000
_diffrn_orient_matrix_UB_31      -0.0830150000
_diffrn_orient_matrix_UB_32      -0.0133790000
_diffrn_orient_matrix_UB_33      -0.0119232000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6573
_reflns_number_total             7105
_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       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.446
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         7105
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0486
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1038P)²+11.3704P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1505
_refine_ls_wR_factor_ref         0.1530
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C21(H21), C10(H10), C27(H27)
1.b Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C22(H22A,H22B), C15(H15A,H15B), C25(H25A,H25B), C11(H11A,
 H11B), C28(H28A,H28B), C32(H32A,H32B), C30(H30A,H30B), C14(H14A,H14B),
 C31(H31A,H31B), C23(H23A,H23B), C12(H12A,H12B), C24(H24A,H24B), C29(H29A,H29B),
  C13(H13A,H13B)
1.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C16(H16), C4(H4), C2(H2), C3(H3)
1.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C)
;
_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 0.80990(2) 0.69170(2) 0.47755(2) 0.04703(13) Uani 1 1 d . . . . .
Br2 Br 0.69652(2) 0.71605(2) 0.30867(2) 0.05124(13) Uani 1 1 d . . . . .
Br3 Br 0.64334(3) 0.91222(3) 0.36585(3) 0.07534(18) Uani 1 1 d . . . . .
Ni1 Ni 0.68405(3) 0.73293(3) 0.42117(2) 0.03565(15) Uani 1 1 d . . . . .
N1 N 0.61933(13) 0.64588(13) 0.43184(11) 0.0327(5) Uani 1 1 d . . . . .
N2 N 0.58256(14) 0.77743(14) 0.37853(12) 0.0375(5) Uani 1 1 d . . . . .
C19 C 0.65040(17) 0.51273(17) 0.57218(15) 0.0383(6) Uani 1 1 d . . . . .
H19 H 0.640226 0.508824 0.612939 0.046 Uiso 1 1 calc R U . . .
C20 C 0.62643(16) 0.57567(17) 0.53378(14) 0.0348(6) Uani 1 1 d . . . . .
C6 C 0.55157(16) 0.65335(17) 0.40002(14) 0.0361(6) Uani 1 1 d . . . . .
C8 C 0.64267(15) 0.58073(16) 0.47245(14) 0.0336(5) Uani 1 1 d . . . . .
C18 C 0.68870(18) 0.45577(18) 0.55224(16) 0.0408(6) Uani 1 1 d . . . . .
C9 C 0.68283(17) 0.52473(17) 0.45114(15) 0.0387(6) Uani 1 1 d . . . . .
C21 C 0.58704(17) 0.63534(17) 0.56133(15) 0.0373(6) Uani 1 1 d . . . . .
H21 H 0.575702 0.675709 0.529068 0.045 Uiso 1 1 calc R U . . .
C5 C 0.52821(17) 0.72670(17) 0.36966(15) 0.0375(6) Uani 1 1 d . . . . .
C16 C 0.70445(19) 0.46359(19) 0.49157(17) 0.0451(7) Uani 1 1 d . . . . .
H16 H 0.730520 0.426291 0.477582 0.054 Uiso 1 1 calc R U . . .
C10 C 0.70018(19) 0.52920(18) 0.38453(16) 0.0424(7) Uani 1 1 d . . . . .
H10 H 0.697809 0.581394 0.371789 0.051 Uiso 1 1 calc R U . . .
C27 C 0.71542(19) 0.38953(18) 0.59695(17) 0.0441(7) Uani 1 1 d . . . . .
H27 H 0.691949 0.392593 0.633088 0.053 Uiso 1 1 calc R U . . .
C1 C 0.56550(19) 0.84505(19) 0.35655(17) 0.0462(7) Uani 1 1 d . . . . .
C4 C 0.45678(19) 0.7439(2) 0.33681(18) 0.0499(8) Uani 1 1 d . . . . .
H4 H 0.420589 0.707675 0.329152 0.060 Uiso 1 1 calc R U . . .
C26 C 0.5140(2) 0.6084(2) 0.5727(2) 0.0524(8) Uani 1 1 d . . . . .
H26A H 0.482098 0.590324 0.531287 0.063 Uiso 1 1 calc R U . . .
H26B H 0.523660 0.567842 0.604020 0.063 Uiso 1 1 calc R U . . .
C22 C 0.6359(2) 0.6666(2) 0.62628(18) 0.0494(8) Uani 1 1 d . . . . .
H22A H 0.648736 0.627263 0.658786 0.059 Uiso 1 1 calc R U . . .
H22B H 0.681032 0.685357 0.618880 0.059 Uiso 1 1 calc R U . . .
C2 C 0.4939(2) 0.8674(2) 0.3256(2) 0.0560(9) Uani 1 1 d . . . . .
H2 H 0.483480 0.916170 0.312426 0.067 Uiso 1 1 calc R U . . .
C7 C 0.4941(2) 0.5956(2) 0.3934(2) 0.0540(9) Uani 1 1 d . . . . .
H7A H 0.516734 0.549610 0.410517 0.081 Uiso 1 1 calc R U . . .
H7B H 0.468119 0.589628 0.347556 0.081 Uiso 1 1 calc R U . . .
H7C H 0.460220 0.610147 0.417791 0.081 Uiso 1 1 calc R U . . .
C3 C 0.4392(2) 0.8156(2) 0.3152(2) 0.0576(9) Uani 1 1 d . . . . .
H3 H 0.390884 0.828302 0.293987 0.069 Uiso 1 1 calc R U . . .
C15 C 0.7770(2) 0.5016(3) 0.38689(19) 0.0581(9) Uani 1 1 d . . . . .
H15A H 0.781592 0.450294 0.400538 0.070 Uiso 1 1 calc R U . . .
H15B H 0.813050 0.529957 0.419381 0.070 Uiso 1 1 calc R U . . .
C25 C 0.4754(2) 0.6705(3) 0.5990(3) 0.0673(11) Uani 1 1 d . . . . .
H25A H 0.462031 0.709242 0.566073 0.081 Uiso 1 1 calc R U . . .
H25B H 0.430627 0.651643 0.607106 0.081 Uiso 1 1 calc R U . . .
C11 C 0.6430(2) 0.4885(3) 0.33140(19) 0.0612(10) Uani 1 1 d . . . . .
H11A H 0.594667 0.508286 0.329047 0.073 Uiso 1 1 calc R U . . .
H11B H 0.643163 0.436664 0.343003 0.073 Uiso 1 1 calc R U . . .
C28 C 0.7972(2) 0.3926(3) 0.6282(2) 0.0655(11) Uani 1 1 d . . . . .
H28A H 0.809115 0.438142 0.653069 0.079 Uiso 1 1 calc R U . . .
H28B H 0.822165 0.393182 0.593516 0.079 Uiso 1 1 calc R U . . .
C32 C 0.6934(3) 0.3161(2) 0.5631(2) 0.0628(10) Uani 1 1 d . . . . .
H32A H 0.712407 0.312750 0.524761 0.075 Uiso 1 1 calc R U . . .
H32B H 0.640255 0.313375 0.547843 0.075 Uiso 1 1 calc R U . . .
C30 C 0.8041(3) 0.2555(3) 0.6393(3) 0.0765(14) Uani 1 1 d . . . . .
H30A H 0.819663 0.215258 0.670401 0.092 Uiso 1 1 calc R U . . .
H30B H 0.828860 0.250182 0.604736 0.092 Uiso 1 1 calc R U . . .
C14 C 0.7923(3) 0.5089(3) 0.3193(2) 0.0677(11) Uani 1 1 d . . . . .
H14A H 0.792053 0.560688 0.307425 0.081 Uiso 1 1 calc R U . . .
H14B H 0.840624 0.489096 0.321788 0.081 Uiso 1 1 calc R U . . .
C31 C 0.7222(3) 0.2511(2) 0.6091(3) 0.0737(12) Uani 1 1 d . . . . .
H31A H 0.697764 0.250379 0.644193 0.088 Uiso 1 1 calc R U . . .
H31B H 0.710399 0.205369 0.584439 0.088 Uiso 1 1 calc R U . . .
C23 C 0.5976(3) 0.7282(3) 0.6531(2) 0.0689(12) Uani 1 1 d . . . . .
H23A H 0.589300 0.769601 0.622655 0.083 Uiso 1 1 calc R U . . .
H23B H 0.629059 0.744928 0.695198 0.083 Uiso 1 1 calc R U . . .
C12 C 0.6581(3) 0.4962(3) 0.2637(2) 0.0751(13) Uani 1 1 d . . . . .
H12A H 0.622047 0.468056 0.231067 0.090 Uiso 1 1 calc R U . . .
H12B H 0.653877 0.547587 0.250285 0.090 Uiso 1 1 calc R U . . .
C24 C 0.5241(3) 0.7022(3) 0.6624(3) 0.0760(13) Uani 1 1 d . . . . .
H24A H 0.532891 0.664965 0.696885 0.091 Uiso 1 1 calc R U . . .
H24B H 0.499374 0.743564 0.676450 0.091 Uiso 1 1 calc R U . . .
C29 C 0.8253(3) 0.3275(3) 0.6741(3) 0.0776(14) Uani 1 1 d . . . . .
H29A H 0.878381 0.330232 0.690356 0.093 Uiso 1 1 calc R U . . .
H29B H 0.805203 0.330169 0.711888 0.093 Uiso 1 1 calc R U . . .
C13 C 0.7353(3) 0.4680(3) 0.2669(2) 0.0742(13) Uani 1 1 d . . . . .
H13A H 0.738237 0.415610 0.276907 0.089 Uiso 1 1 calc R U . . .
H13B H 0.744880 0.474850 0.224251 0.089 Uiso 1 1 calc R U . . .
O1 O 0.5014(4) 0.9217(4) 0.6268(6) 0.211(5) Uani 1 1 d . . . . .
O2 O 0.4530(5) 0.8698(5) 0.4938(4) 0.176(3) 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
Br1 Ni1 2.4684(6) . ?
Br1 Ni1 2.5039(6) 7_666 ?
Br2 Ni1 2.4574(6) . ?
Br3 C1 1.879(4) . ?
Ni1 N1 2.046(2) . ?
Ni1 N2 2.050(3) . ?
N1 C6 1.281(4) . ?
N1 C8 1.452(4) . ?
N2 C5 1.353(4) . ?
N2 C1 1.317(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.399(4) . ?
C19 C18 1.389(4) . ?
C20 C8 1.407(4) . ?
C20 C21 1.514(4) . ?
C6 C5 1.488(4) . ?
C6 C7 1.489(4) . ?
C8 C9 1.411(4) . ?
C18 C16 1.393(5) . ?
C18 C27 1.522(4) . ?
C9 C16 1.387(4) . ?
C9 C10 1.524(4) . ?
C21 H21 0.9800 . ?
C21 C26 1.545(4) . ?
C21 C22 1.533(5) . ?
C5 C4 1.375(4) . ?
C16 H16 0.9300 . ?
C10 H10 0.9800 . ?
C10 C15 1.524(5) . ?
C10 C11 1.517(5) . ?
C27 H27 0.9800 . ?
C27 C28 1.508(5) . ?
C27 C32 1.511(5) . ?
C1 C2 1.394(5) . ?
C4 H4 0.9300 . ?
C4 C3 1.385(6) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C25 1.524(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.520(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.370(6) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C3 H3 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C14 1.530(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C24 1.511(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.531(6) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.525(6) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C31 1.527(6) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.508(7) . ?
C30 C29 1.495(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C13 1.510(7) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.531(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.530(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?

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
Ni1 Br1 Ni1 93.298(19) . 7_666 ?
Br1 Ni1 Br1 86.702(19) . 7_666 ?
Br2 Ni1 Br1 95.22(2) . . ?
Br2 Ni1 Br1 152.99(3) . 7_666 ?
N1 Ni1 Br1 104.03(7) . . ?
N1 Ni1 Br1 102.53(7) . 7_666 ?
N1 Ni1 Br2 103.11(7) . . ?
N1 Ni1 N2 80.40(10) . . ?
N2 Ni1 Br1 174.22(8) . . ?
N2 Ni1 Br1 88.71(8) . 7_666 ?
N2 Ni1 Br2 87.28(7) . . ?
C6 N1 Ni1 113.9(2) . . ?
C6 N1 C8 119.5(2) . . ?
C8 N1 Ni1 126.51(18) . . ?
C5 N2 Ni1 112.3(2) . . ?
C1 N2 Ni1 129.0(2) . . ?
C1 N2 C5 118.6(3) . . ?
C20 C19 H19 118.5 . . ?
C18 C19 H19 118.5 . . ?
C18 C19 C20 123.0(3) . . ?
C19 C20 C8 117.6(3) . . ?
C19 C20 C21 118.5(3) . . ?
C8 C20 C21 123.8(3) . . ?
N1 C6 C5 117.1(3) . . ?
N1 C6 C7 125.2(3) . . ?
C5 C6 C7 117.6(3) . . ?
C20 C8 N1 118.9(3) . . ?
C20 C8 C9 121.0(3) . . ?
C9 C8 N1 120.1(2) . . ?
C19 C18 C16 117.4(3) . . ?
C19 C18 C27 120.8(3) . . ?
C16 C18 C27 121.8(3) . . ?
C8 C9 C10 121.5(3) . . ?
C16 C9 C8 118.3(3) . . ?
C16 C9 C10 120.2(3) . . ?
C20 C21 H21 107.8 . . ?
C20 C21 C26 112.8(3) . . ?
C20 C21 C22 111.3(3) . . ?
C26 C21 H21 107.8 . . ?
C22 C21 H21 107.8 . . ?
C22 C21 C26 109.1(3) . . ?
N2 C5 C6 114.9(3) . . ?
N2 C5 C4 121.4(3) . . ?
C4 C5 C6 123.6(3) . . ?
C18 C16 H16 118.6 . . ?
C9 C16 C18 122.7(3) . . ?
C9 C16 H16 118.6 . . ?
C9 C10 H10 107.3 . . ?
C9 C10 C15 113.2(3) . . ?
C15 C10 H10 107.3 . . ?
C11 C10 C9 111.1(3) . . ?
C11 C10 H10 107.3 . . ?
C11 C10 C15 110.4(3) . . ?
C18 C27 H27 106.8 . . ?
C28 C27 C18 111.6(3) . . ?
C28 C27 H27 106.8 . . ?
C28 C27 C32 110.8(3) . . ?
C32 C27 C18 113.6(3) . . ?
C32 C27 H27 106.8 . . ?
N2 C1 Br3 117.1(2) . . ?
N2 C1 C2 123.2(3) . . ?
C2 C1 Br3 119.7(3) . . ?
C5 C4 H4 120.3 . . ?
C5 C4 C3 119.5(4) . . ?
C3 C4 H4 120.3 . . ?
C21 C26 H26A 109.4 . . ?
C21 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C25 C26 C21 111.1(3) . . ?
C25 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
C21 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 C21 111.6(3) . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
C1 C2 H2 120.9 . . ?
C3 C2 C1 118.1(3) . . ?
C3 C2 H2 120.9 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C3 H3 120.5 . . ?
C2 C3 C4 119.1(3) . . ?
C2 C3 H3 120.5 . . ?
C10 C15 H15A 109.4 . . ?
C10 C15 H15B 109.4 . . ?
C10 C15 C14 111.2(3) . . ?
H15A C15 H15B 108.0 . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C26 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C24 C25 C26 111.3(4) . . ?
C24 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
C10 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C10 C11 C12 111.2(4) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C27 C28 H28A 109.0 . . ?
C27 C28 H28B 109.0 . . ?
C27 C28 C29 112.7(4) . . ?
H28A C28 H28B 107.8 . . ?
C29 C28 H28A 109.0 . . ?
C29 C28 H28B 109.0 . . ?
C27 C32 H32A 109.2 . . ?
C27 C32 H32B 109.2 . . ?
C27 C32 C31 112.1(4) . . ?
H32A C32 H32B 107.9 . . ?
C31 C32 H32A 109.2 . . ?
C31 C32 H32B 109.2 . . ?
H30A C30 H30B 108.0 . . ?
C31 C30 H30A 109.4 . . ?
C31 C30 H30B 109.4 . . ?
C29 C30 H30A 109.4 . . ?
C29 C30 H30B 109.4 . . ?
C29 C30 C31 111.1(4) . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C13 C14 C15 110.8(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C32 C31 H31A 109.2 . . ?
C32 C31 H31B 109.2 . . ?
C30 C31 C32 111.9(4) . . ?
C30 C31 H31A 109.2 . . ?
C30 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C22 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
C22 C23 C24 111.3(4) . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C11 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 C11 110.3(4) . . ?
C13 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
C25 C24 C23 111.2(4) . . ?
C25 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
C23 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C28 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
C30 C29 C28 111.3(4) . . ?
C30 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
C14 C13 C12 110.6(4) . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?

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
Br3 C1 C2 C3 175.2(3) . . . . ?
Ni1 N1 C6 C5 -9.2(3) . . . . ?
Ni1 N1 C6 C7 173.4(3) . . . . ?
Ni1 N1 C8 C20 102.3(3) . . . . ?
Ni1 N1 C8 C9 -75.9(3) . . . . ?
Ni1 N2 C5 C6 7.6(3) . . . . ?
Ni1 N2 C5 C4 -174.5(3) . . . . ?
Ni1 N2 C1 Br3 -1.1(4) . . . . ?
Ni1 N2 C1 C2 177.0(3) . . . . ?
N1 C6 C5 N2 1.0(4) . . . . ?
N1 C6 C5 C4 -176.8(3) . . . . ?
N1 C8 C9 C16 179.6(3) . . . . ?
N1 C8 C9 C10 -2.4(4) . . . . ?
N2 C5 C4 C3 -3.4(6) . . . . ?
N2 C1 C2 C3 -2.8(6) . . . . ?
C19 C20 C8 N1 -179.2(3) . . . . ?
C19 C20 C8 C9 -1.1(4) . . . . ?
C19 C20 C21 C26 -62.9(4) . . . . ?
C19 C20 C21 C22 60.1(4) . . . . ?
C19 C18 C16 C9 -0.7(5) . . . . ?
C19 C18 C27 C28 -105.3(4) . . . . ?
C19 C18 C27 C32 128.5(4) . . . . ?
C20 C19 C18 C16 1.2(5) . . . . ?
C20 C19 C18 C27 178.2(3) . . . . ?
C20 C8 C9 C16 1.5(5) . . . . ?
C20 C8 C9 C10 179.4(3) . . . . ?
C20 C21 C26 C25 -178.8(3) . . . . ?
C20 C21 C22 C23 178.2(3) . . . . ?
C6 N1 C8 C20 -75.5(4) . . . . ?
C6 N1 C8 C9 106.4(3) . . . . ?
C6 C5 C4 C3 174.3(3) . . . . ?
C8 N1 C6 C5 168.8(3) . . . . ?
C8 N1 C6 C7 -8.6(5) . . . . ?
C8 C20 C21 C26 119.2(3) . . . . ?
C8 C20 C21 C22 -117.7(3) . . . . ?
C8 C9 C16 C18 -0.6(5) . . . . ?
C8 C9 C10 C15 141.1(3) . . . . ?
C8 C9 C10 C11 -94.0(4) . . . . ?
C18 C19 C20 C8 -0.3(5) . . . . ?
C18 C19 C20 C21 -178.3(3) . . . . ?
C18 C27 C28 C29 179.1(4) . . . . ?
C18 C27 C32 C31 179.1(4) . . . . ?
C9 C10 C15 C14 -178.7(3) . . . . ?
C9 C10 C11 C12 177.2(4) . . . . ?
C21 C20 C8 N1 -1.4(4) . . . . ?
C21 C20 C8 C9 176.8(3) . . . . ?
C21 C26 C25 C24 -57.1(5) . . . . ?
C21 C22 C23 C24 56.2(5) . . . . ?
C5 N2 C1 Br3 -176.8(2) . . . . ?
C5 N2 C1 C2 1.3(5) . . . . ?
C5 C4 C3 C2 1.7(6) . . . . ?
C16 C18 C27 C28 71.6(5) . . . . ?
C16 C18 C27 C32 -54.6(5) . . . . ?
C16 C9 C10 C15 -41.0(5) . . . . ?
C16 C9 C10 C11 83.9(4) . . . . ?
C10 C9 C16 C18 -178.6(3) . . . . ?
C10 C15 C14 C13 -56.7(5) . . . . ?
C10 C11 C12 C13 56.9(6) . . . . ?
C27 C18 C16 C9 -177.7(3) . . . . ?
C27 C28 C29 C30 55.0(6) . . . . ?
C27 C32 C31 C30 -54.1(6) . . . . ?
C1 N2 C5 C6 -176.0(3) . . . . ?
C1 N2 C5 C4 1.9(5) . . . . ?
C1 C2 C3 C4 1.2(6) . . . . ?
C26 C21 C22 C23 -56.7(4) . . . . ?
C26 C25 C24 C23 55.4(6) . . . . ?
C22 C21 C26 C25 56.9(4) . . . . ?
C22 C23 C24 C25 -54.9(6) . . . . ?
C7 C6 C5 N2 178.6(3) . . . . ?
C7 C6 C5 C4 0.8(5) . . . . ?
C15 C10 C11 C12 -56.3(5) . . . . ?
C15 C14 C13 C12 57.0(6) . . . . ?
C11 C10 C15 C14 56.0(5) . . . . ?
C11 C12 C13 C14 -57.0(6) . . . . ?
C28 C27 C32 C31 52.5(5) . . . . ?
C32 C27 C28 C29 -53.2(5) . . . . ?
C31 C30 C29 C28 -55.2(6) . . . . ?
C29 C30 C31 C32 55.1(6) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.498
_oxdiff_exptl_absorpt_empirical_full_min 0.412
