# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_Ni2
_database_code_depnum_ccdc_archive 'CCDC 1504611'
_audit_update_record             
;
2016-09-16 deposited with the CCDC.
2016-10-20 downloaded from the CCDC.
;
_audit_creation_date             2016-07-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C54 H39 Br2 F5 N2 Ni, C4 H10 O'
_chemical_formula_sum            'C58 H49 Br2 F5 N2 Ni O'
_chemical_formula_weight         1103.48
_chemical_absolute_configuration ad
_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'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 'x, -y, z+1/2'
3 'x+1/2, y+1/2, z'
4 'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   10.625(2)
_cell_length_b                   19.234(4)
_cell_length_c                   24.652(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.87(3)
_cell_angle_gamma                90.00
_cell_volume                     5031.8(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6723
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4820
_cell_measurement_theta_min      2.1919
_exptl_absorpt_coefficient_mu    2.035
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2248
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            33529
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.69
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 270.0000
	             XTD: 45.0806
	          2theta: -19.8030
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 45.0806
	          2theta: -19.8030
scan:
	Number of images: 312
	           Slice: -110.0000 - 46.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 45.0806
	          2theta: -19.8030
scan:
	Number of images: 204
	           Slice: -42.5000 - 59.5000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 45.0806
	          2theta: -19.8030
;
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       dtprofit.ref
_diffrn_number_total             5929
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0580
_diffrn_orient_matrix_UB_12      -0.0601
_diffrn_orient_matrix_UB_13      -0.0437
_diffrn_orient_matrix_UB_21      -0.0259
_diffrn_orient_matrix_UB_22      0.0400
_diffrn_orient_matrix_UB_23      -0.0208
_diffrn_orient_matrix_UB_31      0.0236
_diffrn_orient_matrix_UB_32      -0.0019
_diffrn_orient_matrix_UB_33      -0.0330
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           30.0000
_diffrn_source_power             1.5000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                9912
_reflns_number_total             11045
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
????
;
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.003(6)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         11045
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0498
_refine_ls_restrained_S_all      1.135
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0273P)²+5.4653P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.0985
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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.a Ternary CH refined with riding coordinates:
 C38(H38), C25(H25)
2.b Secondary CH2 refined with riding coordinates:
 C18A(H18A,H18B), C14A(H14A,H14B), C01R(H01A,H01B), C0AA(H0AA,H0AB)
2.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C9(H9), C36(H36), C31(H31), C40(H40), C28(H28), C21(H21), C43(H43),
 C47(H47), C27(H27), C30(H30), C41(H41), C16(H16), C8(H8), C15(H15), C3(H3),
 C2(H2), C4(H4), C44(H44), C17(H17), C46(H46), C34(H34), C33(H33), C37(H37),
 C50(H50), C7(H7), C49(H49)
2.d Idealised Me refined as rotating group:
 C14B(H14C,H14D,H14E), C01U(H01C,H01D,H01E), C01V(H01F,H01G,H01H), C18B(H18C,
 H18D,H18E)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Br1 Br 0.25272(4) 0.24856(2) 0.49880(2) 0.03649(11) Uani 1 d . . .
Br2 Br 0.24825(4) 0.46561(2) 0.50073(2) 0.04081(12) Uani 1 d . . .
Ni1 Ni 0.33684(4) 0.35765(3) 0.48126(2) 0.02426(11) Uani 1 d . . .
F3 F 0.9595(3) 0.16587(19) 0.39897(14) 0.0606(9) Uani 1 d . . .
F2 F 0.4398(3) 0.01303(15) 0.68934(12) 0.0526(8) Uani 1 d . . .
F4 F 0.4403(3) 0.69771(14) 0.70028(11) 0.0481(7) Uani 1 d . . .
F1 F 0.7687(3) 0.35436(13) 0.70338(11) 0.0453(7) Uani 1 d . . .
F5 F 0.9275(3) 0.56509(19) 0.39911(14) 0.0709(10) Uani 1 d . . .
N1 N 0.3933(3) 0.36068(16) 0.40407(13) 0.0221(7) Uani 1 d . . .
C23 C 0.6815(4) 0.2932(2) 0.62846(16) 0.0278(8) Uani 1 d . . .
H23 H 0.7041 0.2517 0.6456 0.033 Uiso 1 calc . . R
C9 C 0.8346(4) 0.3601(2) 0.47491(17) 0.0266(8) Uani 1 d . . .
H9 H 0.8359 0.3565 0.5125 0.032 Uiso 1 calc . . R
C42 C 0.4765(4) 0.6471(2) 0.66528(18) 0.0348(10) Uani 1 d . . .
C36 C 0.7434(5) 0.1769(3) 0.41787(19) 0.0423(11) Uani 1 d . . .
H36 H 0.7199 0.1678 0.3817 0.051 Uiso 1 calc . . R
C31 C 0.6208(4) 0.1051(2) 0.59175(17) 0.0307(9) Uani 1 d . . .
H31 H 0.6922 0.0986 0.5720 0.037 Uiso 1 calc . . R
N2 N 0.5258(3) 0.35902(15) 0.49965(12) 0.0192(6) Uani 1 d . . .
C1 C 0.6037(4) 0.3709(2) 0.36039(17) 0.0278(9) Uani 1 d . . .
C10 C 0.7224(3) 0.36328(18) 0.44471(15) 0.0218(7) Uani 1 d . . .
C40 C 0.6075(4) 0.6101(2) 0.59617(17) 0.0310(9) Uani 1 d . . .
H40 H 0.6726 0.6189 0.5732 0.037 Uiso 1 calc . . R
C38 C 0.5783(4) 0.49036(18) 0.55251(16) 0.0237(8) Uani 1 d . . .
H38 H 0.4999 0.4814 0.5310 0.028 Uiso 1 calc . . R
C28 C 0.4103(4) 0.1238(2) 0.65161(17) 0.0337(10) Uani 1 d . . .
H28 H 0.3401 0.1299 0.6722 0.040 Uiso 1 calc . . R
C32 C 0.6884(4) 0.20542(19) 0.50853(16) 0.0253(8) Uani 1 d . . .
C21 C 0.6763(4) 0.4192(2) 0.63097(16) 0.0281(9) Uani 1 d . . .
H21 H 0.6949 0.4602 0.6498 0.034 Uiso 1 calc . . R
C43 C 0.4138(4) 0.5850(2) 0.66476(18) 0.0371(10) Uani 1 d . . .
H43 H 0.3486 0.5772 0.6878 0.045 Uiso 1 calc . . R
C22 C 0.7082(4) 0.3557(2) 0.65312(16) 0.0298(9) Uani 1 d . . .
C47 C 0.7168(5) 0.5506(2) 0.4217(2) 0.0446(12) Uani 1 d . . .
H47 H 0.6891 0.5634 0.3868 0.054 Uiso 1 calc . . R
C27 C 0.4480(4) 0.1754(2) 0.61673(17) 0.0306(9) Uani 1 d . . .
H27 H 0.4018 0.2164 0.6135 0.037 Uiso 1 calc . . R
C30 C 0.5827(5) 0.0529(2) 0.62611(19) 0.0379(10) Uani 1 d . . .
H30 H 0.6274 0.0113 0.6293 0.045 Uiso 1 calc . . R
C20 C 0.6152(4) 0.42072(19) 0.57954(16) 0.0231(8) Uani 1 d . . .
C41 C 0.5730(4) 0.6616(2) 0.63253(18) 0.0330(10) Uani 1 d . . .
H41 H 0.6143 0.7042 0.6344 0.040 Uiso 1 calc . . R
C16 C 0.1577(4) 0.3501(3) 0.26211(18) 0.0376(11) Uani 1 d . . .
H16 H 0.1046 0.3474 0.2310 0.045 Uiso 1 calc . . R
C8 C 0.9471(4) 0.3626(2) 0.44744(19) 0.0341(10) Uani 1 d . . .
H8 H 1.0234 0.3592 0.4675 0.041 Uiso 1 calc . . R
C35 C 0.8691(4) 0.1772(3) 0.43538(19) 0.0390(11) Uani 1 d . . .
C15 C 0.2059(4) 0.2905(2) 0.28586(18) 0.0361(10) Uani 1 d . . .
H15 H 0.1845 0.2477 0.2704 0.043 Uiso 1 calc . . R
C14 C 0.2858(4) 0.2923(2) 0.33238(16) 0.0285(9) Uani 1 d . . .
C3 C 0.7026(5) 0.3867(4) 0.2778(2) 0.0609(17) Uani 1 d . . .
H3 H 0.6963 0.3938 0.2404 0.073 Uiso 1 calc . . R
C18A C 0.3025(5) 0.4907(2) 0.3522(2) 0.0475(13) Uani 1 d . . .
H18A H 0.2262 0.5180 0.3545 0.057 Uiso 1 calc . . R
H18B H 0.3403 0.4862 0.3887 0.057 Uiso 1 calc . . R
C19 C 0.5900(3) 0.35759(19) 0.55302(15) 0.0199(7) Uani 1 d . . .
C29 C 0.4784(4) 0.0637(2) 0.65508(18) 0.0346(10) Uani 1 d . . .
C39 C 0.5467(4) 0.5461(2) 0.59355(16) 0.0242(8) Uani 1 d . . .
C13 C 0.3149(4) 0.3583(2) 0.35491(15) 0.0238(8) Uani 1 d . . .
C26 C 0.5541(4) 0.1669(2) 0.58638(16) 0.0235(8) Uani 1 d . . .
C45 C 0.6732(4) 0.5131(2) 0.51225(17) 0.0269(8) Uani 1 d . . .
C14A C 0.3420(5) 0.2257(2) 0.35407(18) 0.0352(10) Uani 1 d . . .
H14A H 0.2771 0.1902 0.3537 0.042 Uiso 1 calc . . R
H14B H 0.3720 0.2327 0.3915 0.042 Uiso 1 calc . . R
C2 C 0.5921(4) 0.3795(3) 0.30500(18) 0.0418(12) Uani 1 d . . .
H2 H 0.5136 0.3804 0.2866 0.050 Uiso 1 calc . . R
C5 C 0.8367(4) 0.3746(2) 0.36002(19) 0.0355(10) Uani 1 d . . .
C4 C 0.8205(5) 0.3840(4) 0.3030(2) 0.0609(16) Uani 1 d . . .
H4 H 0.8910 0.3884 0.2824 0.073 Uiso 1 calc . . R
C14B C 0.4509(5) 0.2004(3) 0.3212(2) 0.0451(12) Uani 1 d . . .
H14C H 0.4224 0.1950 0.2839 0.068 Uiso 1 calc . . GR
H14D H 0.4805 0.1565 0.3353 0.068 Uiso 1 calc . . GR
H14E H 0.5182 0.2337 0.3238 0.068 Uiso 1 calc . . GR
C25 C 0.5881(4) 0.22492(19) 0.54716(16) 0.0248(8) Uani 1 d . . .
H25 H 0.5115 0.2342 0.5245 0.030 Uiso 1 calc . . R
C44 C 0.4500(4) 0.5340(2) 0.62889(18) 0.0330(10) Uani 1 d . . .
H44 H 0.4094 0.4912 0.6283 0.040 Uiso 1 calc . . R
C17 C 0.1883(4) 0.4136(3) 0.28457(18) 0.0366(10) Uani 1 d . . .
H17 H 0.1552 0.4537 0.2684 0.044 Uiso 1 calc . . R
C48 C 0.8430(5) 0.5494(2) 0.4372(2) 0.0434(12) Uani 1 d . . .
C46 C 0.6325(5) 0.5318(2) 0.46057(18) 0.0350(10) Uani 1 d . . .
H46 H 0.5465 0.5319 0.4513 0.042 Uiso 1 calc . . R
C24 C 0.6201(4) 0.2930(2) 0.57731(16) 0.0223(8) Uani 1 d . . .
C34 C 0.9086(4) 0.1886(2) 0.48858(18) 0.0358(10) Uani 1 d . . .
H34 H 0.9935 0.1868 0.4996 0.043 Uiso 1 calc . . R
C33 C 0.8168(4) 0.2030(2) 0.52520(17) 0.0288(9) Uani 1 d . . .
H33 H 0.8407 0.2112 0.5614 0.035 Uiso 1 calc . . R
C12 C 0.5887(4) 0.36233(18) 0.45671(15) 0.0209(7) Uani 1 d . . .
C37 C 0.6541(4) 0.1905(2) 0.45468(17) 0.0317(9) Uani 1 d . . .
H37 H 0.5692 0.1896 0.4434 0.038 Uiso 1 calc . . R
O01M O 0.2162(5) 0.3239(3) 0.6748(3) 0.0984(17) Uani 1 d . . .
C50 C 0.8020(4) 0.5138(2) 0.52556(18) 0.0290(9) Uani 1 d . . .
H50 H 0.8307 0.5012 0.5605 0.035 Uiso 1 calc . . R
C6 C 0.7246(4) 0.3692(2) 0.38722(16) 0.0262(8) Uani 1 d . . .
C11 C 0.5141(4) 0.36486(19) 0.40328(15) 0.0227(8) Uani 1 d . . .
C18 C 0.2677(4) 0.4192(2) 0.33099(17) 0.0307(9) Uani 1 d . . .
C01R C 0.1015(12) 0.3559(4) 0.6666(4) 0.129(4) Uani 1 d . . .
H01A H 0.1093 0.4034 0.6795 0.155 Uiso 1 calc . . R
H01B H 0.0416 0.3325 0.6888 0.155 Uiso 1 calc . . R
C7 C 0.9490(4) 0.3696(3) 0.3926(2) 0.0405(11) Uani 1 d . . .
H7 H 1.0260 0.3711 0.3763 0.049 Uiso 1 calc . . R
C49 C 0.8873(4) 0.5324(2) 0.48850(19) 0.0363(10) Uani 1 d . . .
H49 H 0.9732 0.5334 0.4979 0.044 Uiso 1 calc . . R
C01U C 0.3882(10) 0.3014(6) 0.7357(5) 0.169(6) Uani 1 d . . .
H01C H 0.4035 0.2607 0.7145 0.254 Uiso 1 calc . . GR
H01D H 0.4117 0.2924 0.7731 0.254 Uiso 1 calc . . GR
H01E H 0.4373 0.3394 0.7229 0.254 Uiso 1 calc . . GR
C01V C 0.0508(8) 0.3573(3) 0.6119(3) 0.0706(19) Uani 1 d . . .
H01F H 0.0943 0.3917 0.5917 0.106 Uiso 1 calc . . GR
H01G H -0.0372 0.3687 0.6116 0.106 Uiso 1 calc . . GR
H01H H 0.0612 0.3125 0.5955 0.106 Uiso 1 calc . . GR
C18B C 0.3921(9) 0.5290(4) 0.3179(3) 0.103(3) Uani 1 d . . .
H18C H 0.3582 0.5310 0.2811 0.154 Uiso 1 calc . . GR
H18D H 0.4717 0.5053 0.3190 0.154 Uiso 1 calc . . GR
H18E H 0.4039 0.5754 0.3316 0.154 Uiso 1 calc . . GR
C0AA C 0.2625(11) 0.3182(6) 0.7307(5) 0.146(4) Uani 1 d . . .
H0AA H 0.2492 0.3621 0.7490 0.175 Uiso 1 calc . . R
H0AB H 0.2144 0.2829 0.7486 0.175 Uiso 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 Ni1 2.3296(8) . ?
Br2 Ni1 2.3394(8) . ?
Ni1 N1 2.024(3) . ?
Ni1 N2 2.036(3) . ?
F3 C35 1.365(5) . ?
F2 C29 1.365(5) . ?
F4 C42 1.369(5) . ?
F1 C22 1.367(4) . ?
F5 C48 1.365(5) . ?
N1 C13 1.437(5) . ?
N1 C11 1.287(5) . ?
C23 H23 0.9300 . ?
C23 C22 1.369(6) . ?
C23 C24 1.391(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.375(5) . ?
C9 C8 1.404(6) . ?
C42 C43 1.366(6) . ?
C42 C41 1.365(7) . ?
C36 H36 0.9300 . ?
C36 C35 1.383(7) . ?
C36 C37 1.371(6) . ?
C31 H31 0.9300 . ?
C31 C30 1.388(6) . ?
C31 C26 1.386(6) . ?
N2 C19 1.452(4) . ?
N2 C12 1.281(5) . ?
C1 C2 1.375(6) . ?
C1 C6 1.415(5) . ?
C1 C11 1.462(6) . ?
C10 C12 1.466(5) . ?
C10 C6 1.423(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.396(6) . ?
C40 C39 1.391(6) . ?
C38 H38 0.9800 . ?
C38 C20 1.538(5) . ?
C38 C39 1.524(5) . ?
C38 C45 1.514(6) . ?
C28 H28 0.9300 . ?
C28 C27 1.387(6) . ?
C28 C29 1.364(6) . ?
C32 C25 1.511(6) . ?
C32 C33 1.406(6) . ?
C32 C37 1.389(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.375(6) . ?
C21 C20 1.395(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.388(6) . ?
C47 H47 0.9300 . ?
C47 C48 1.375(7) . ?
C47 C46 1.392(6) . ?
C27 H27 0.9300 . ?
C27 C26 1.394(6) . ?
C30 H30 0.9300 . ?
C30 C29 1.365(6) . ?
C20 C19 1.399(5) . ?
C41 H41 0.9300 . ?
C16 H16 0.9300 . ?
C16 C15 1.374(6) . ?
C16 C17 1.374(7) . ?
C8 H8 0.9300 . ?
C8 C7 1.359(7) . ?
C35 C34 1.375(6) . ?
C15 H15 0.9300 . ?
C15 C14 1.393(5) . ?
C14 C13 1.414(5) . ?
C14 C14A 1.500(6) . ?
C3 H3 0.9300 . ?
C3 C2 1.388(7) . ?
C3 C4 1.371(7) . ?
C18A H18A 0.9700 . ?
C18A H18B 0.9700 . ?
C18A C18 1.511(6) . ?
C18A C18B 1.499(9) . ?
C19 C24 1.409(5) . ?
C39 C44 1.400(6) . ?
C13 C18 1.392(5) . ?
C26 C25 1.532(5) . ?
C45 C46 1.373(6) . ?
C45 C50 1.392(6) . ?
C14A H14A 0.9700 . ?
C14A H14B 0.9700 . ?
C14A C14B 1.524(7) . ?
C2 H2 0.9300 . ?
C5 C4 1.420(7) . ?
C5 C6 1.400(6) . ?
C5 C7 1.409(6) . ?
C4 H4 0.9300 . ?
C14B H14C 0.9600 . ?
C14B H14D 0.9600 . ?
C14B H14E 0.9600 . ?
C25 H25 0.9800 . ?
C25 C24 1.535(5) . ?
C44 H44 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.392(6) . ?
C48 C49 1.367(7) . ?
C46 H46 0.9300 . ?
C34 H34 0.9300 . ?
C34 C33 1.390(6) . ?
C33 H33 0.9300 . ?
C12 C11 1.504(5) . ?
C37 H37 0.9300 . ?
O01M C01R 1.371(11) . ?
O01M C0AA 1.445(12) . ?
C50 H50 0.9300 . ?
C50 C49 1.367(6) . ?
C01R H01A 0.9700 . ?
C01R H01B 0.9700 . ?
C01R C01V 1.427(10) . ?
C7 H7 0.9300 . ?
C49 H49 0.9300 . ?
C01U H01C 0.9600 . ?
C01U H01D 0.9600 . ?
C01U H01E 0.9600 . ?
C01U C0AA 1.374(12) . ?
C01V H01F 0.9600 . ?
C01V H01G 0.9600 . ?
C01V H01H 0.9600 . ?
C18B H18C 0.9600 . ?
C18B H18D 0.9600 . ?
C18B H18E 0.9600 . ?
C0AA H0AA 0.9700 . ?
C0AA H0AB 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
Br1 Ni1 Br2 126.82(3) . . ?
N1 Ni1 Br1 109.57(9) . . ?
N1 Ni1 Br2 107.97(9) . . ?
N1 Ni1 N2 82.73(13) . . ?
N2 Ni1 Br1 110.70(8) . . ?
N2 Ni1 Br2 110.20(9) . . ?
C13 N1 Ni1 127.2(3) . . ?
C11 N1 Ni1 111.0(3) . . ?
C11 N1 C13 121.7(3) . . ?
C22 C23 H23 120.6 . . ?
C22 C23 C24 118.9(4) . . ?
C24 C23 H23 120.6 . . ?
C10 C9 H9 120.9 . . ?
C10 C9 C8 118.3(4) . . ?
C8 C9 H9 120.9 . . ?
C43 C42 F4 118.4(4) . . ?
C41 C42 F4 118.1(4) . . ?
C41 C42 C43 123.6(4) . . ?
C35 C36 H36 120.6 . . ?
C37 C36 H36 120.6 . . ?
C37 C36 C35 118.9(4) . . ?
C30 C31 H31 119.5 . . ?
C26 C31 H31 119.5 . . ?
C26 C31 C30 121.1(4) . . ?
C19 N2 Ni1 127.9(2) . . ?
C12 N2 Ni1 111.5(2) . . ?
C12 N2 C19 120.6(3) . . ?
C2 C1 C6 120.1(4) . . ?
C2 C1 C11 134.3(4) . . ?
C6 C1 C11 105.6(3) . . ?
C9 C10 C12 135.5(4) . . ?
C9 C10 C6 119.1(4) . . ?
C6 C10 C12 105.4(3) . . ?
C41 C40 H40 119.3 . . ?
C39 C40 H40 119.3 . . ?
C39 C40 C41 121.4(4) . . ?
C20 C38 H38 105.8 . . ?
C39 C38 H38 105.8 . . ?
C39 C38 C20 112.7(3) . . ?
C45 C38 H38 105.8 . . ?
C45 C38 C20 111.9(3) . . ?
C45 C38 C39 114.1(3) . . ?
C27 C28 H28 120.7 . . ?
C29 C28 H28 120.7 . . ?
C29 C28 C27 118.5(4) . . ?
C33 C32 C25 121.9(4) . . ?
C37 C32 C25 119.6(4) . . ?
C37 C32 C33 118.5(4) . . ?
C22 C21 H21 120.9 . . ?
C22 C21 C20 118.2(4) . . ?
C20 C21 H21 120.9 . . ?
C42 C43 H43 120.9 . . ?
C42 C43 C44 118.2(4) . . ?
C44 C43 H43 120.9 . . ?
F1 C22 C23 117.6(4) . . ?
F1 C22 C21 118.1(4) . . ?
C23 C22 C21 124.2(4) . . ?
C48 C47 H47 121.4 . . ?
C48 C47 C46 117.2(5) . . ?
C46 C47 H47 121.4 . . ?
C28 C27 H27 119.5 . . ?
C28 C27 C26 121.0(4) . . ?
C26 C27 H27 119.5 . . ?
C31 C30 H30 120.7 . . ?
C29 C30 C31 118.6(4) . . ?
C29 C30 H30 120.7 . . ?
C21 C20 C38 120.5(3) . . ?
C21 C20 C19 118.5(4) . . ?
C19 C20 C38 121.0(3) . . ?
C42 C41 C40 117.7(4) . . ?
C42 C41 H41 121.2 . . ?
C40 C41 H41 121.2 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C17 C16 C15 119.6(4) . . ?
C9 C8 H8 118.7 . . ?
C7 C8 C9 122.5(4) . . ?
C7 C8 H8 118.7 . . ?
F3 C35 C36 119.7(4) . . ?
F3 C35 C34 117.5(4) . . ?
C34 C35 C36 122.9(4) . . ?
C16 C15 H15 119.1 . . ?
C16 C15 C14 121.9(4) . . ?
C14 C15 H15 119.1 . . ?
C15 C14 C13 117.3(4) . . ?
C15 C14 C14A 119.2(4) . . ?
C13 C14 C14A 123.5(4) . . ?
C2 C3 H3 118.2 . . ?
C4 C3 H3 118.2 . . ?
C4 C3 C2 123.6(5) . . ?
H18A C18A H18B 107.7 . . ?
C18 C18A H18A 108.8 . . ?
C18 C18A H18B 108.8 . . ?
C18B C18A H18A 108.8 . . ?
C18B C18A H18B 108.8 . . ?
C18B C18A C18 113.8(5) . . ?
C20 C19 N2 118.5(3) . . ?
C20 C19 C24 122.2(3) . . ?
C24 C19 N2 119.2(3) . . ?
C28 C29 F2 118.0(4) . . ?
C28 C29 C30 122.6(4) . . ?
C30 C29 F2 119.5(4) . . ?
C40 C39 C38 122.5(4) . . ?
C40 C39 C44 118.2(4) . . ?
C44 C39 C38 119.3(4) . . ?
C14 C13 N1 117.7(3) . . ?
C18 C13 N1 120.8(4) . . ?
C18 C13 C14 121.4(4) . . ?
C31 C26 C27 118.2(4) . . ?
C31 C26 C25 123.3(4) . . ?
C27 C26 C25 118.4(4) . . ?
C46 C45 C38 119.7(4) . . ?
C46 C45 C50 118.5(4) . . ?
C50 C45 C38 121.8(4) . . ?
C14 C14A H14A 109.1 . . ?
C14 C14A H14B 109.1 . . ?
C14 C14A C14B 112.5(4) . . ?
H14A C14A H14B 107.8 . . ?
C14B C14A H14A 109.1 . . ?
C14B C14A H14B 109.1 . . ?
C1 C2 C3 117.2(4) . . ?
C1 C2 H2 121.4 . . ?
C3 C2 H2 121.4 . . ?
C6 C5 C4 114.9(4) . . ?
C6 C5 C7 116.0(4) . . ?
C7 C5 C4 129.1(4) . . ?
C3 C4 C5 121.1(5) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C14A C14B H14C 109.5 . . ?
C14A C14B H14D 109.5 . . ?
C14A C14B H14E 109.5 . . ?
H14C C14B H14D 109.5 . . ?
H14C C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C32 C25 C26 114.4(3) . . ?
C32 C25 H25 106.1 . . ?
C32 C25 C24 111.8(3) . . ?
C26 C25 H25 106.1 . . ?
C26 C25 C24 111.7(3) . . ?
C24 C25 H25 106.1 . . ?
C43 C44 C39 121.0(4) . . ?
C43 C44 H44 119.5 . . ?
C39 C44 H44 119.5 . . ?
C16 C17 H17 119.3 . . ?
C16 C17 C18 121.5(4) . . ?
C18 C17 H17 119.3 . . ?
F5 C48 C47 118.1(5) . . ?
F5 C48 C49 118.8(5) . . ?
C49 C48 C47 123.1(4) . . ?
C47 C46 H46 119.2 . . ?
C45 C46 C47 121.5(5) . . ?
C45 C46 H46 119.2 . . ?
C23 C24 C19 118.0(3) . . ?
C23 C24 C25 121.6(4) . . ?
C19 C24 C25 120.4(3) . . ?
C35 C34 H34 121.3 . . ?
C35 C34 C33 117.4(4) . . ?
C33 C34 H34 121.3 . . ?
C32 C33 H33 119.4 . . ?
C34 C33 C32 121.3(4) . . ?
C34 C33 H33 119.4 . . ?
N2 C12 C10 135.9(3) . . ?
N2 C12 C11 116.9(3) . . ?
C10 C12 C11 107.2(3) . . ?
C36 C37 C32 121.0(4) . . ?
C36 C37 H37 119.5 . . ?
C32 C37 H37 119.5 . . ?
C01R O01M C0AA 115.6(7) . . ?
C45 C50 H50 119.3 . . ?
C49 C50 C45 121.5(4) . . ?
C49 C50 H50 119.3 . . ?
C1 C6 C10 114.1(4) . . ?
C5 C6 C1 123.3(4) . . ?
C5 C6 C10 122.6(4) . . ?
N1 C11 C1 134.5(4) . . ?
N1 C11 C12 117.8(3) . . ?
C1 C11 C12 107.6(3) . . ?
C13 C18 C18A 122.8(4) . . ?
C17 C18 C18A 118.9(4) . . ?
C17 C18 C13 118.3(4) . . ?
O01M C01R H01A 108.3 . . ?
O01M C01R H01B 108.3 . . ?
O01M C01R C01V 116.0(9) . . ?
H01A C01R H01B 107.4 . . ?
C01V C01R H01A 108.3 . . ?
C01V C01R H01B 108.3 . . ?
C8 C7 C5 121.4(4) . . ?
C8 C7 H7 119.3 . . ?
C5 C7 H7 119.3 . . ?
C48 C49 H49 120.9 . . ?
C50 C49 C48 118.1(4) . . ?
C50 C49 H49 120.9 . . ?
H01C C01U H01D 109.5 . . ?
H01C C01U H01E 109.5 . . ?
H01D C01U H01E 109.5 . . ?
C0AA C01U H01C 109.5 . . ?
C0AA C01U H01D 109.5 . . ?
C0AA C01U H01E 109.5 . . ?
C01R C01V H01F 109.5 . . ?
C01R C01V H01G 109.5 . . ?
C01R C01V H01H 109.5 . . ?
H01F C01V H01G 109.5 . . ?
H01F C01V H01H 109.5 . . ?
H01G C01V H01H 109.5 . . ?
C18A C18B H18C 109.5 . . ?
C18A C18B H18D 109.5 . . ?
C18A C18B H18E 109.5 . . ?
H18C C18B H18D 109.5 . . ?
H18C C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
O01M C0AA H0AA 109.1 . . ?
O01M C0AA H0AB 109.1 . . ?
C01U C0AA O01M 112.7(10) . . ?
C01U C0AA H0AA 109.1 . . ?
C01U C0AA H0AB 109.1 . . ?
H0AA C0AA H0AB 107.8 . . ?

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
Br1 Ni1 N1 C13 67.6(3) . . . . ?
Br1 Ni1 N1 C11 -112.1(3) . . . . ?
Br1 Ni1 N2 C19 -71.4(3) . . . . ?
Br1 Ni1 N2 C12 109.4(2) . . . . ?
Br2 Ni1 N1 C13 -74.0(3) . . . . ?
Br2 Ni1 N1 C11 106.3(3) . . . . ?
Br2 Ni1 N2 C19 73.9(3) . . . . ?
Br2 Ni1 N2 C12 -105.3(2) . . . . ?
Ni1 N1 C13 C14 -89.4(4) . . . . ?
Ni1 N1 C13 C18 89.6(4) . . . . ?
Ni1 N1 C11 C1 -177.5(4) . . . . ?
Ni1 N1 C11 C12 3.6(4) . . . . ?
Ni1 N2 C19 C20 -88.8(4) . . . . ?
Ni1 N2 C19 C24 88.6(4) . . . . ?
Ni1 N2 C12 C10 -178.4(4) . . . . ?
Ni1 N2 C12 C11 0.3(4) . . . . ?
F3 C35 C34 C33 177.4(4) . . . . ?
F4 C42 C43 C44 179.5(4) . . . . ?
F4 C42 C41 C40 -178.7(4) . . . . ?
F5 C48 C49 C50 -177.1(4) . . . . ?
N1 Ni1 N2 C19 -179.6(3) . . . . ?
N1 Ni1 N2 C12 1.2(2) . . . . ?
N1 C13 C18 C18A 4.5(6) . . . . ?
N1 C13 C18 C17 -177.6(4) . . . . ?
C9 C10 C12 N2 1.0(8) . . . . ?
C9 C10 C12 C11 -177.8(4) . . . . ?
C9 C10 C6 C1 179.1(4) . . . . ?
C9 C10 C6 C5 -2.4(6) . . . . ?
C9 C8 C7 C5 -0.2(8) . . . . ?
C42 C43 C44 C39 -1.1(7) . . . . ?
C36 C35 C34 C33 -2.4(7) . . . . ?
C31 C30 C29 F2 -179.6(4) . . . . ?
C31 C30 C29 C28 -0.1(7) . . . . ?
C31 C26 C25 C32 8.7(6) . . . . ?
C31 C26 C25 C24 -119.5(4) . . . . ?
N2 Ni1 N1 C13 177.0(3) . . . . ?
N2 Ni1 N1 C11 -2.7(3) . . . . ?
N2 C19 C24 C23 -180.0(3) . . . . ?
N2 C19 C24 C25 1.4(5) . . . . ?
N2 C12 C11 N1 -2.8(5) . . . . ?
N2 C12 C11 C1 178.0(3) . . . . ?
C10 C9 C8 C7 1.7(7) . . . . ?
C10 C12 C11 N1 176.3(3) . . . . ?
C10 C12 C11 C1 -2.9(4) . . . . ?
C40 C39 C44 C43 1.4(6) . . . . ?
C38 C20 C19 N2 -1.1(5) . . . . ?
C38 C20 C19 C24 -178.5(4) . . . . ?
C38 C39 C44 C43 -176.4(4) . . . . ?
C38 C45 C46 C47 -177.6(4) . . . . ?
C38 C45 C50 C49 178.0(4) . . . . ?
C28 C27 C26 C31 0.3(6) . . . . ?
C28 C27 C26 C25 177.9(4) . . . . ?
C32 C25 C24 C23 -94.7(4) . . . . ?
C32 C25 C24 C19 84.0(4) . . . . ?
C21 C20 C19 N2 179.7(3) . . . . ?
C21 C20 C19 C24 2.3(6) . . . . ?
C43 C42 C41 C40 0.9(7) . . . . ?
C22 C23 C24 C19 0.9(6) . . . . ?
C22 C23 C24 C25 179.6(4) . . . . ?
C22 C21 C20 C38 -179.5(4) . . . . ?
C22 C21 C20 C19 -0.3(6) . . . . ?
C47 C48 C49 C50 1.9(7) . . . . ?
C27 C28 C29 F2 -179.6(4) . . . . ?
C27 C28 C29 C30 0.8(7) . . . . ?
C27 C26 C25 C32 -168.8(3) . . . . ?
C27 C26 C25 C24 63.1(5) . . . . ?
C30 C31 C26 C27 0.4(6) . . . . ?
C30 C31 C26 C25 -177.0(4) . . . . ?
C20 C38 C39 C40 124.1(4) . . . . ?
C20 C38 C39 C44 -58.2(5) . . . . ?
C20 C38 C45 C46 129.0(4) . . . . ?
C20 C38 C45 C50 -49.0(5) . . . . ?
C20 C21 C22 F1 179.6(4) . . . . ?
C20 C21 C22 C23 -1.5(7) . . . . ?
C20 C19 C24 C23 -2.6(6) . . . . ?
C20 C19 C24 C25 178.7(4) . . . . ?
C41 C42 C43 C44 -0.1(7) . . . . ?
C41 C40 C39 C38 177.1(4) . . . . ?
C41 C40 C39 C44 -0.6(6) . . . . ?
C16 C15 C14 C13 0.7(7) . . . . ?
C16 C15 C14 C14A -175.9(4) . . . . ?
C16 C17 C18 C18A 177.2(4) . . . . ?
C16 C17 C18 C13 -0.8(6) . . . . ?
C8 C9 C10 C12 179.9(4) . . . . ?
C8 C9 C10 C6 -0.3(6) . . . . ?
C35 C36 C37 C32 1.1(7) . . . . ?
C35 C34 C33 C32 0.3(6) . . . . ?
C15 C16 C17 C18 0.2(7) . . . . ?
C15 C14 C13 N1 177.6(4) . . . . ?
C15 C14 C13 C18 -1.3(6) . . . . ?
C15 C14 C14A C14B 76.8(5) . . . . ?
C14 C13 C18 C18A -176.6(4) . . . . ?
C14 C13 C18 C17 1.3(6) . . . . ?
C19 N2 C12 C10 2.3(6) . . . . ?
C19 N2 C12 C11 -178.9(3) . . . . ?
C29 C28 C27 C26 -0.9(6) . . . . ?
C39 C40 C41 C42 -0.5(6) . . . . ?
C39 C38 C20 C21 -31.6(5) . . . . ?
C39 C38 C20 C19 149.2(4) . . . . ?
C39 C38 C45 C46 -101.7(4) . . . . ?
C39 C38 C45 C50 80.3(5) . . . . ?
C13 N1 C11 C1 2.8(7) . . . . ?
C13 N1 C11 C12 -176.1(3) . . . . ?
C13 C14 C14A C14B -99.6(5) . . . . ?
C26 C31 C30 C29 -0.6(7) . . . . ?
C26 C25 C24 C23 34.9(5) . . . . ?
C26 C25 C24 C19 -146.5(4) . . . . ?
C45 C38 C20 C21 98.5(4) . . . . ?
C45 C38 C20 C19 -80.7(4) . . . . ?
C45 C38 C39 C40 -4.9(5) . . . . ?
C45 C38 C39 C44 172.9(4) . . . . ?
C45 C50 C49 C48 -1.1(6) . . . . ?
C14A C14 C13 N1 -5.9(6) . . . . ?
C14A C14 C13 C18 175.1(4) . . . . ?
C2 C1 C6 C10 177.3(4) . . . . ?
C2 C1 C6 C5 -1.2(7) . . . . ?
C2 C1 C11 N1 5.7(9) . . . . ?
C2 C1 C11 C12 -175.3(5) . . . . ?
C2 C3 C4 C5 -1.1(11) . . . . ?
C4 C3 C2 C1 1.7(10) . . . . ?
C4 C5 C6 C1 1.7(7) . . . . ?
C4 C5 C6 C10 -176.6(4) . . . . ?
C4 C5 C7 C8 178.0(6) . . . . ?
C25 C32 C33 C34 -176.5(4) . . . . ?
C25 C32 C37 C36 175.8(4) . . . . ?
C17 C16 C15 C14 -0.1(7) . . . . ?
C48 C47 C46 C45 0.2(7) . . . . ?
C46 C47 C48 F5 177.5(4) . . . . ?
C46 C47 C48 C49 -1.5(7) . . . . ?
C46 C45 C50 C49 0.0(6) . . . . ?
C24 C23 C22 F1 -179.9(4) . . . . ?
C24 C23 C22 C21 1.1(7) . . . . ?
C33 C32 C25 C26 -77.2(5) . . . . ?
C33 C32 C25 C24 50.9(5) . . . . ?
C33 C32 C37 C36 -3.1(6) . . . . ?
C12 N2 C19 C20 90.3(4) . . . . ?
C12 N2 C19 C24 -92.3(4) . . . . ?
C12 C10 C6 C1 -1.1(4) . . . . ?
C12 C10 C6 C5 177.4(4) . . . . ?
C37 C36 C35 F3 -178.0(4) . . . . ?
C37 C36 C35 C34 1.7(8) . . . . ?
C37 C32 C25 C26 103.9(4) . . . . ?
C37 C32 C25 C24 -128.0(4) . . . . ?
C37 C32 C33 C34 2.4(6) . . . . ?
C50 C45 C46 C47 0.5(6) . . . . ?
C6 C1 C2 C3 -0.5(7) . . . . ?
C6 C1 C11 N1 -176.8(4) . . . . ?
C6 C1 C11 C12 2.2(4) . . . . ?
C6 C10 C12 N2 -178.8(4) . . . . ?
C6 C10 C12 C11 2.4(4) . . . . ?
C6 C5 C4 C3 -0.6(9) . . . . ?
C6 C5 C7 C8 -2.4(7) . . . . ?
C11 N1 C13 C14 90.3(5) . . . . ?
C11 N1 C13 C18 -90.8(5) . . . . ?
C11 C1 C2 C3 176.7(5) . . . . ?
C11 C1 C6 C10 -0.7(5) . . . . ?
C11 C1 C6 C5 -179.2(4) . . . . ?
C01R O01M C0AA C01U -165.4(11) . . . . ?
C7 C5 C4 C3 179.0(6) . . . . ?
C7 C5 C6 C1 -177.9(4) . . . . ?
C7 C5 C6 C10 3.7(6) . . . . ?
C18B C18A C18 C13 105.7(6) . . . . ?
C18B C18A C18 C17 -72.2(7) . . . . ?
C0AA O01M C01R C01V -175.7(9) . . . . ?

_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. 
# 
#######################################################################

data_Ni4
_database_code_depnum_ccdc_archive 'CCDC 1504612'
_audit_update_record             
;
2016-09-16 deposited with the CCDC.
2016-10-20 downloaded from the CCDC.
;
_audit_creation_date             2016-07-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C53 H37 Br2 F5 N2 Ni'
_chemical_formula_sum            'C53 H37 Br2 F5 N2 Ni'
_chemical_formula_weight         1015.38
_chemical_absolute_configuration ad
_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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 'x, -y, z+1/2'
3 'x+1/2, y+1/2, z'
4 'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   10.775(2)
_cell_length_b                   18.237(4)
_cell_length_c                   26.975(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.04(3)
_cell_angle_gamma                90.00
_cell_volume                     5300.9(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6677
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4837
_cell_measurement_theta_min      2.1954
_exptl_absorpt_coefficient_mu    1.924
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.218
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.185
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0753
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            10420
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.20
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
scan:
	Number of images: 300
	           Slice: -110.0000 - 40.0000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 45.1360
	          2theta: -19.9821
scan:
	Number of images: 300
	           Slice: -110.0000 - 40.0000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 270.0000
	             XTD: 45.1360
	          2theta: -19.9821
;
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       dtprofit.ref
_diffrn_number_total             6172
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0697
_diffrn_orient_matrix_UB_12      0.0132
_diffrn_orient_matrix_UB_13      -0.0599
_diffrn_orient_matrix_UB_21      -0.0300
_diffrn_orient_matrix_UB_22      0.0374
_diffrn_orient_matrix_UB_23      -0.0266
_diffrn_orient_matrix_UB_31      0.0138
_diffrn_orient_matrix_UB_32      0.0266
_diffrn_orient_matrix_UB_33      0.0218
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           30.0000
_diffrn_source_power             1.5000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                9334
_reflns_number_total             10420
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.310
_refine_diff_density_min         -1.289
_refine_diff_density_rms         0.124
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         10422
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0839
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1401P)²+12.4762P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2177
_refine_ls_wR_factor_ref         0.2331
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.767(2) 0.233(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C25(H25), C38(H38)
3.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C49(H49), C33(H33), C7(H7), C47(H47), C46(H46), C31(H31), C50(H50),
 C36(H36), C23(H23), C37(H37), C40(H40), C27(H27), C8(H8), C21(H21), C44(H44),
 C34(H34), C4(H4), C30(H30), C28(H28), C3(H3), C43(H43), C2(H2), C15(H15),
 C17(H17), C41(H41)
3.c Idealised Me refined as rotating group:
 C16A(H16A,H16B,H16C), C14A(H14A,H14B,H14C), C18A(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Ni1 Ni 0.73831(10) 0.73788(5) 0.27933(5) 0.0333(2) Uani 1 d . . .
Br1 Br 0.86491(13) 0.83946(5) 0.26827(6) 0.0662(4) Uani 1 d . . .
Br2 Br 0.53245(14) 0.73106(8) 0.25310(7) 0.0798(6) Uani 1 d . . .
N2 N 0.8354(7) 0.6448(4) 0.2624(3) 0.0319(15) Uani 1 d . . .
N1 N 0.7692(8) 0.7055(4) 0.3499(3) 0.0342(16) Uani 1 d . . .
C26 C 1.1270(10) 0.7359(5) 0.1754(4) 0.036(2) Uani 1 d . . .
C11 C 0.8316(9) 0.6460(5) 0.3508(3) 0.0331(18) Uani 1 d . . .
C39 C 0.5491(9) 0.5326(5) 0.1805(4) 0.0361(19) Uani 1 d . . .
C9 C 0.9925(9) 0.4908(4) 0.2872(4) 0.037(2) Uani 1 d . . .
H9 H 0.9913 0.4928 0.2527 0.044 Uiso 1 calc . . R
C12 C 0.8707(9) 0.6107(4) 0.3039(3) 0.0292(16) Uani 1 d . . .
F3 F 1.3492(8) 0.5458(5) 0.3591(3) 0.069(2) Uani 1 d . . .
C19 C 0.8627(9) 0.6141(4) 0.2144(3) 0.0298(17) Uani 1 d . . .
C49 C 0.7504(10) 0.3676(5) 0.2832(4) 0.0399(19) Uani 1 d . . .
H49 H 0.7885 0.3232 0.2759 0.048 Uiso 1 calc . . R
C33 C 1.2189(10) 0.5921(5) 0.2416(4) 0.040(2) Uani 1 d . . .
H33 H 1.2222 0.5757 0.2090 0.047 Uiso 1 calc . . R
F1 F 0.9518(7) 0.5179(4) 0.0828(2) 0.0563(18) Uani 1 d . . .
C7 C 1.0596(12) 0.4291(6) 0.3614(5) 0.053(3) Uani 1 d . . .
H7 H 1.0994 0.3898 0.3766 0.064 Uiso 1 calc . . R
C32 C 1.1457(8) 0.6532(5) 0.2530(3) 0.0324(18) Uani 1 d . . .
C13 C 0.7324(9) 0.7410(5) 0.3956(3) 0.0313(17) Uani 1 d . . .
C35 C 1.2831(11) 0.5830(7) 0.3249(4) 0.048(3) Uani 1 d . . .
C47 C 0.6504(10) 0.4473(6) 0.3433(5) 0.047(2) Uani 1 d . . .
H47 H 0.6262 0.4565 0.3758 0.056 Uiso 1 calc . . R
C46 C 0.6266(10) 0.4984(6) 0.3044(4) 0.042(2) Uani 1 d . . .
H46 H 0.5809 0.5405 0.3110 0.050 Uiso 1 calc . . R
C31 C 1.2547(11) 0.7385(6) 0.1693(4) 0.046(2) Uani 1 d . . .
H31 H 1.3044 0.7112 0.1906 0.055 Uiso 1 calc . . R
C25 C 1.0599(9) 0.6898(5) 0.2150(3) 0.0336(18) Uani 1 d . . .
H25 H 1.0077 0.7240 0.2336 0.040 Uiso 1 calc . . R
C50 C 0.7315(10) 0.4200(5) 0.2457(3) 0.0387(19) Uani 1 d . . .
H50 H 0.7593 0.4110 0.2137 0.046 Uiso 1 calc . . R
C6 C 0.9424(9) 0.5414(5) 0.3667(3) 0.0332(18) Uani 1 d . . .
C36 C 1.2194(10) 0.6429(6) 0.3368(4) 0.043(2) Uani 1 d . . .
H36 H 1.2210 0.6607 0.3691 0.052 Uiso 1 calc . . R
C23 C 1.0036(9) 0.6011(5) 0.1470(3) 0.0354(19) Uani 1 d . . .
H23 H 1.0765 0.6134 0.1306 0.042 Uiso 1 calc . . R
C20 C 0.7770(9) 0.5645(5) 0.1929(3) 0.0323(18) Uani 1 d . . .
C24 C 0.9726(9) 0.6341(5) 0.1921(3) 0.0301(17) Uani 1 d . . .
C37 C 1.1505(10) 0.6788(6) 0.3005(4) 0.039(2) Uani 1 d . . .
H37 H 1.1069 0.7211 0.3087 0.046 Uiso 1 calc . . R
C5 C 1.0058(12) 0.4846(6) 0.3918(4) 0.050(3) Uani 1 d . . .
C16 C 0.6650(11) 0.8070(5) 0.4852(3) 0.041(2) Uani 1 d . . .
C22 C 0.9221(10) 0.5491(6) 0.1271(3) 0.040(2) Uani 1 d . . .
C40 C 0.4849(11) 0.4705(6) 0.1796(6) 0.055(3) Uani 1 d . . .
H40 H 0.5084 0.4323 0.2004 0.067 Uiso 1 calc . . R
C16A C 0.6267(13) 0.8397(6) 0.5327(4) 0.050(3) Uani 1 d . . .
H16A H 0.6801 0.8225 0.5586 0.075 Uiso 1 calc . . GR
H16B H 0.5426 0.8259 0.5398 0.075 Uiso 1 calc . . GR
H16C H 0.6323 0.8922 0.5305 0.075 Uiso 1 calc . . GR
C27 C 1.0560(11) 0.7806(6) 0.1449(5) 0.047(2) Uani 1 d . . .
H27 H 0.9701 0.7806 0.1481 0.057 Uiso 1 calc . . R
C48 C 0.7127(12) 0.3821(6) 0.3300(4) 0.048(3) Uani 1 d . . .
F2 F 1.2891(10) 0.8663(5) 0.0686(3) 0.086(3) Uani 1 d . . .
C8 C 1.0551(12) 0.4312(5) 0.3121(5) 0.050(3) Uani 1 d . . .
H8 H 1.0923 0.3942 0.2937 0.060 Uiso 1 calc . . R
C21 C 0.8076(10) 0.5331(6) 0.1480(4) 0.041(2) Uani 1 d . . .
H21 H 0.7525 0.5018 0.1320 0.049 Uiso 1 calc . . R
C10 C 0.9354(9) 0.5442(5) 0.3141(3) 0.0338(18) Uani 1 d . . .
C29 C 1.2374(15) 0.8247(6) 0.1047(4) 0.057(3) Uani 1 d . . .
C14A C 0.9474(14) 0.7973(10) 0.4006(6) 0.072(4) Uani 1 d . . .
H14A H 0.9914 0.7515 0.3999 0.109 Uiso 1 calc . . GR
H14B H 0.9911 0.8314 0.4213 0.109 Uiso 1 calc . . GR
H14C H 0.9415 0.8167 0.3676 0.109 Uiso 1 calc . . GR
C44 C 0.5150(13) 0.5891(7) 0.1488(4) 0.053(3) Uani 1 d . . .
H44 H 0.5572 0.6336 0.1505 0.064 Uiso 1 calc . . R
C34 C 1.2848(10) 0.5563(6) 0.2766(5) 0.046(2) Uani 1 d . . .
H34 H 1.3305 0.5147 0.2686 0.056 Uiso 1 calc . . R
C38 C 0.6527(10) 0.5470(5) 0.2184(4) 0.0366(19) Uani 1 d . . .
H38 H 0.6287 0.5911 0.2369 0.044 Uiso 1 calc . . R
C45 C 0.6706(8) 0.4861(5) 0.2567(3) 0.0321(16) Uani 1 d . . .
C4 C 0.9995(16) 0.4912(7) 0.4448(5) 0.064(4) Uani 1 d . . .
H4 H 1.0393 0.4560 0.4640 0.076 Uiso 1 calc . . R
C30 C 1.3122(14) 0.7803(7) 0.1324(5) 0.057(3) Uani 1 d . . .
H30 H 1.3974 0.7780 0.1270 0.068 Uiso 1 calc . . R
C28 C 1.1104(14) 0.8242(7) 0.1102(5) 0.058(3) Uani 1 d . . .
H28 H 1.0615 0.8540 0.0901 0.070 Uiso 1 calc . . R
C3 C 0.9401(15) 0.5446(7) 0.4676(4) 0.059(3) Uani 1 d . . .
H3 H 0.9375 0.5440 0.5020 0.071 Uiso 1 calc . . R
F4 F 0.2564(10) 0.5064(6) 0.0853(5) 0.100(4) Uani 1 d . . .
C42 C 0.3548(12) 0.5173(7) 0.1158(6) 0.063(3) Uani 1 d . . .
C43 C 0.4188(13) 0.5808(8) 0.1146(5) 0.063(3) Uani 1 d . . .
H43 H 0.3997 0.6176 0.0919 0.075 Uiso 1 calc . . R
C1 C 0.8807(10) 0.5990(5) 0.3908(4) 0.040(2) Uani 1 d . . .
C2 C 0.8790(13) 0.6038(6) 0.4422(4) 0.050(3) Uani 1 d . . .
H2 H 0.8413 0.6424 0.4590 0.060 Uiso 1 calc . . R
C15 C 0.7814(10) 0.8171(6) 0.4653(3) 0.041(2) Uani 1 d . . .
H15 H 0.8374 0.8467 0.4823 0.049 Uiso 1 calc . . R
C14 C 0.8194(12) 0.7852(6) 0.4210(4) 0.047(2) Uani 1 d . . .
C17 C 0.5814(12) 0.7625(6) 0.4589(4) 0.049(3) Uani 1 d . . .
H17 H 0.5024 0.7545 0.4716 0.059 Uiso 1 calc . . R
C18A C 0.5256(18) 0.6789(14) 0.3897(6) 0.104(8) Uani 1 d . . .
H18A H 0.4966 0.6998 0.3592 0.157 Uiso 1 calc . . GR
H18B H 0.4566 0.6711 0.4116 0.157 Uiso 1 calc . . GR
H18C H 0.5657 0.6329 0.3831 0.157 Uiso 1 calc . . GR
C18 C 0.6155(10) 0.7298(6) 0.4135(4) 0.041(2) Uani 1 d . . .
F5 F 0.7344(9) 0.3325(4) 0.3662(3) 0.0624(18) Uani 1 d . . .
C41 C 0.3814(16) 0.4607(7) 0.1476(7) 0.084(6) Uani 1 d . . .
H41 H 0.3340 0.4181 0.1483 0.101 Uiso 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
Ni1 Br1 2.3199(16) . ?
Ni1 Br2 2.3312(19) . ?
Ni1 N2 2.046(8) . ?
Ni1 N1 2.020(8) . ?
N2 C12 1.336(11) . ?
N2 C19 1.441(11) . ?
N1 C11 1.278(12) . ?
N1 C13 1.448(10) . ?
C26 C31 1.388(16) . ?
C26 C25 1.538(13) . ?
C26 C27 1.389(15) . ?
C11 C12 1.479(12) . ?
C11 C1 1.477(14) . ?
C39 C40 1.327(15) . ?
C39 C44 1.389(16) . ?
C39 C38 1.536(15) . ?
C9 H9 0.9300 . ?
C9 C8 1.445(14) . ?
C9 C10 1.361(12) . ?
C12 C10 1.426(12) . ?
F3 C35 1.350(13) . ?
C19 C20 1.416(13) . ?
C19 C24 1.377(12) . ?
C49 H49 0.9300 . ?
C49 C50 1.407(14) . ?
C49 C48 1.353(16) . ?
C33 H33 0.9300 . ?
C33 C32 1.399(13) . ?
C33 C34 1.351(15) . ?
F1 C22 1.362(10) . ?
C7 H7 0.9300 . ?
C7 C5 1.426(17) . ?
C7 C8 1.331(18) . ?
C32 C25 1.534(13) . ?
C32 C37 1.363(14) . ?
C13 C14 1.412(14) . ?
C13 C18 1.365(13) . ?
C35 C36 1.330(17) . ?
C35 C34 1.389(18) . ?
C47 H47 0.9300 . ?
C47 C46 1.427(17) . ?
C47 C48 1.411(17) . ?
C46 H46 0.9300 . ?
C46 C45 1.388(14) . ?
C31 H31 0.9300 . ?
C31 C30 1.399(16) . ?
C25 H25 0.9800 . ?
C25 C24 1.516(12) . ?
C50 H50 0.9300 . ?
C50 C45 1.404(13) . ?
C6 C5 1.413(12) . ?
C6 C10 1.423(13) . ?
C6 C1 1.404(13) . ?
C36 H36 0.9300 . ?
C36 C37 1.392(16) . ?
C23 H23 0.9300 . ?
C23 C24 1.399(12) . ?
C23 C22 1.399(13) . ?
C20 C21 1.381(13) . ?
C20 C38 1.539(14) . ?
C37 H37 0.9300 . ?
C5 C4 1.435(17) . ?
C16 C16A 1.473(13) . ?
C16 C15 1.377(16) . ?
C16 C17 1.404(17) . ?
C22 C21 1.388(14) . ?
C40 H40 0.9300 . ?
C40 C41 1.420(18) . ?
C16A H16A 0.9600 . ?
C16A H16B 0.9600 . ?
C16A H16C 0.9600 . ?
C27 H27 0.9300 . ?
C27 C28 1.361(16) . ?
C48 F5 1.350(12) . ?
F2 C29 1.355(12) . ?
C8 H8 0.9300 . ?
C21 H21 0.9300 . ?
C29 C30 1.36(2) . ?
C29 C28 1.38(2) . ?
C14A H14A 0.9600 . ?
C14A H14B 0.9600 . ?
C14A H14C 0.9600 . ?
C14A C14 1.501(19) . ?
C44 H44 0.9300 . ?
C44 C43 1.396(18) . ?
C34 H34 0.9300 . ?
C38 H38 0.9800 . ?
C38 C45 1.529(13) . ?
C4 H4 0.9300 . ?
C4 C3 1.319(19) . ?
C30 H30 0.9300 . ?
C28 H28 0.9300 . ?
C3 H3 0.9300 . ?
C3 C2 1.436(16) . ?
F4 C42 1.356(14) . ?
C42 C43 1.35(2) . ?
C42 C41 1.37(2) . ?
C43 H43 0.9300 . ?
C1 C2 1.389(14) . ?
C2 H2 0.9300 . ?
C15 H15 0.9300 . ?
C15 C14 1.392(14) . ?
C17 H17 0.9300 . ?
C17 C18 1.412(14) . ?
C18A H18A 0.9600 . ?
C18A H18B 0.9600 . ?
C18A H18C 0.9600 . ?
C18A C18 1.487(17) . ?
C41 H41 0.9300 . ?

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 Ni1 Br2 124.26(7) . . ?
N2 Ni1 Br1 109.5(2) . . ?
N2 Ni1 Br2 112.0(2) . . ?
N1 Ni1 Br1 105.0(2) . . ?
N1 Ni1 Br2 115.2(2) . . ?
N1 Ni1 N2 83.4(3) . . ?
C12 N2 Ni1 110.1(5) . . ?
C12 N2 C19 121.0(7) . . ?
C19 N2 Ni1 128.9(6) . . ?
C11 N1 Ni1 110.7(6) . . ?
C11 N1 C13 120.5(8) . . ?
C13 N1 Ni1 128.8(6) . . ?
C31 C26 C25 124.7(9) . . ?
C31 C26 C27 117.0(10) . . ?
C27 C26 C25 118.3(9) . . ?
N1 C11 C12 120.2(8) . . ?
N1 C11 C1 134.1(8) . . ?
C1 C11 C12 105.7(8) . . ?
C40 C39 C44 118.9(11) . . ?
C40 C39 C38 122.5(10) . . ?
C44 C39 C38 118.3(9) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C10 C9 C8 120.0(9) . . ?
N2 C12 C11 115.7(8) . . ?
N2 C12 C10 134.1(8) . . ?
C10 C12 C11 110.2(8) . . ?
C20 C19 N2 118.8(7) . . ?
C24 C19 N2 117.7(8) . . ?
C24 C19 C20 123.5(7) . . ?
C50 C49 H49 120.2 . . ?
C48 C49 H49 120.2 . . ?
C48 C49 C50 119.6(10) . . ?
C32 C33 H33 119.1 . . ?
C34 C33 H33 119.1 . . ?
C34 C33 C32 121.8(9) . . ?
C5 C7 H7 118.7 . . ?
C8 C7 H7 118.7 . . ?
C8 C7 C5 122.6(10) . . ?
C33 C32 C25 122.5(8) . . ?
C37 C32 C33 117.4(9) . . ?
C37 C32 C25 120.1(8) . . ?
C14 C13 N1 119.1(9) . . ?
C18 C13 N1 119.1(8) . . ?
C18 C13 C14 121.8(8) . . ?
F3 C35 C34 117.2(11) . . ?
C36 C35 F3 121.3(11) . . ?
C36 C35 C34 121.4(10) . . ?
C46 C47 H47 121.7 . . ?
C48 C47 H47 121.7 . . ?
C48 C47 C46 116.6(10) . . ?
C47 C46 H46 119.5 . . ?
C45 C46 C47 121.0(10) . . ?
C45 C46 H46 119.5 . . ?
C26 C31 H31 118.5 . . ?
C26 C31 C30 123.0(11) . . ?
C30 C31 H31 118.5 . . ?
C26 C25 H25 106.2 . . ?
C32 C25 C26 114.8(8) . . ?
C32 C25 H25 106.2 . . ?
C24 C25 C26 112.1(7) . . ?
C24 C25 C32 110.7(7) . . ?
C24 C25 H25 106.2 . . ?
C49 C50 H50 120.0 . . ?
C45 C50 C49 119.9(8) . . ?
C45 C50 H50 120.0 . . ?
C5 C6 C10 122.0(9) . . ?
C1 C6 C5 123.7(9) . . ?
C1 C6 C10 114.3(8) . . ?
C35 C36 H36 120.3 . . ?
C35 C36 C37 119.5(10) . . ?
C37 C36 H36 120.3 . . ?
C24 C23 H23 120.8 . . ?
C24 C23 C22 118.4(9) . . ?
C22 C23 H23 120.8 . . ?
C19 C20 C38 121.2(7) . . ?
C21 C20 C19 117.9(8) . . ?
C21 C20 C38 121.0(9) . . ?
C19 C24 C25 122.3(7) . . ?
C19 C24 C23 118.1(8) . . ?
C23 C24 C25 119.6(8) . . ?
C32 C37 C36 121.2(10) . . ?
C32 C37 H37 119.4 . . ?
C36 C37 H37 119.4 . . ?
C7 C5 C4 130.6(10) . . ?
C6 C5 C7 116.2(10) . . ?
C6 C5 C4 113.1(10) . . ?
C15 C16 C16A 122.7(10) . . ?
C15 C16 C17 117.7(9) . . ?
C17 C16 C16A 119.6(11) . . ?
F1 C22 C23 118.2(9) . . ?
F1 C22 C21 118.6(9) . . ?
C21 C22 C23 122.9(8) . . ?
C39 C40 H40 119.1 . . ?
C39 C40 C41 121.9(12) . . ?
C41 C40 H40 119.1 . . ?
C16 C16A H16A 109.5 . . ?
C16 C16A H16B 109.5 . . ?
C16 C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 120.9(12) . . ?
C28 C27 H27 119.5 . . ?
C49 C48 C47 123.1(10) . . ?
F5 C48 C49 119.3(10) . . ?
F5 C48 C47 117.6(10) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 C9 120.3(10) . . ?
C7 C8 H8 119.9 . . ?
C20 C21 C22 118.9(9) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 H21 120.6 . . ?
C9 C10 C12 136.6(9) . . ?
C9 C10 C6 118.9(8) . . ?
C6 C10 C12 104.3(7) . . ?
F2 C29 C30 118.8(13) . . ?
F2 C29 C28 119.4(12) . . ?
C30 C29 C28 121.6(10) . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C14 C14A H14A 109.5 . . ?
C14 C14A H14B 109.5 . . ?
C14 C14A H14C 109.5 . . ?
C39 C44 H44 119.2 . . ?
C39 C44 C43 121.5(12) . . ?
C43 C44 H44 119.2 . . ?
C33 C34 C35 118.6(10) . . ?
C33 C34 H34 120.7 . . ?
C35 C34 H34 120.7 . . ?
C39 C38 C20 111.8(8) . . ?
C39 C38 H38 106.6 . . ?
C20 C38 H38 106.6 . . ?
C45 C38 C39 114.6(8) . . ?
C45 C38 C20 110.0(8) . . ?
C45 C38 H38 106.6 . . ?
C46 C45 C50 119.6(9) . . ?
C46 C45 C38 117.8(8) . . ?
C50 C45 C38 122.6(8) . . ?
C5 C4 H4 118.3 . . ?
C3 C4 C5 123.3(11) . . ?
C3 C4 H4 118.3 . . ?
C31 C30 H30 121.6 . . ?
C29 C30 C31 116.8(13) . . ?
C29 C30 H30 121.6 . . ?
C27 C28 C29 120.4(12) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C4 C3 H3 118.1 . . ?
C4 C3 C2 123.7(11) . . ?
C2 C3 H3 118.1 . . ?
F4 C42 C41 115.6(13) . . ?
C43 C42 F4 120.8(13) . . ?
C43 C42 C41 123.6(12) . . ?
C44 C43 H43 121.4 . . ?
C42 C43 C44 117.2(13) . . ?
C42 C43 H43 121.4 . . ?
C6 C1 C11 105.3(8) . . ?
C2 C1 C11 133.5(9) . . ?
C2 C1 C6 121.1(9) . . ?
C3 C2 H2 122.5 . . ?
C1 C2 C3 114.9(10) . . ?
C1 C2 H2 122.5 . . ?
C16 C15 H15 118.4 . . ?
C16 C15 C14 123.1(10) . . ?
C14 C15 H15 118.4 . . ?
C13 C14 C14A 121.1(10) . . ?
C15 C14 C13 117.4(11) . . ?
C15 C14 C14A 121.6(10) . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 121.0(10) . . ?
C18 C17 H17 119.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C18 C18A H18A 109.5 . . ?
C18 C18A H18B 109.5 . . ?
C18 C18A H18C 109.5 . . ?
C13 C18 C17 119.0(9) . . ?
C13 C18 C18A 122.9(10) . . ?
C17 C18 C18A 117.9(10) . . ?
C40 C41 H41 121.7 . . ?
C42 C41 C40 116.7(13) . . ?
C42 C41 H41 121.7 . . ?

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
Ni1 N2 C12 C11 0.8(9) . . . . ?
Ni1 N2 C12 C10 177.7(9) . . . . ?
Ni1 N2 C19 C20 -88.8(9) . . . . ?
Ni1 N2 C19 C24 92.0(10) . . . . ?
Ni1 N1 C11 C12 0.0(11) . . . . ?
Ni1 N1 C11 C1 179.3(10) . . . . ?
Ni1 N1 C13 C14 -98.0(11) . . . . ?
Ni1 N1 C13 C18 83.3(11) . . . . ?
Br1 Ni1 N2 C12 102.9(6) . . . . ?
Br1 Ni1 N2 C19 -79.4(7) . . . . ?
Br1 Ni1 N1 C11 -108.1(6) . . . . ?
Br1 Ni1 N1 C13 70.8(8) . . . . ?
Br2 Ni1 N2 C12 -115.2(6) . . . . ?
Br2 Ni1 N2 C19 62.5(7) . . . . ?
Br2 Ni1 N1 C11 111.6(6) . . . . ?
Br2 Ni1 N1 C13 -69.6(8) . . . . ?
N2 Ni1 N1 C11 0.4(7) . . . . ?
N2 Ni1 N1 C13 179.2(8) . . . . ?
N2 C12 C10 C9 4(2) . . . . ?
N2 C12 C10 C6 179.5(10) . . . . ?
N2 C19 C20 C21 -177.1(8) . . . . ?
N2 C19 C20 C38 3.9(12) . . . . ?
N2 C19 C24 C25 -3.5(13) . . . . ?
N2 C19 C24 C23 176.1(8) . . . . ?
N1 Ni1 N2 C12 -0.7(6) . . . . ?
N1 Ni1 N2 C19 177.1(8) . . . . ?
N1 C11 C12 N2 -0.6(13) . . . . ?
N1 C11 C12 C10 -178.2(9) . . . . ?
N1 C11 C1 C6 -179.6(11) . . . . ?
N1 C11 C1 C2 -2(2) . . . . ?
N1 C13 C14 C14A 1.6(17) . . . . ?
N1 C13 C14 C15 -178.6(9) . . . . ?
N1 C13 C18 C17 177.9(10) . . . . ?
N1 C13 C18 C18A 4(2) . . . . ?
C26 C31 C30 C29 5.8(19) . . . . ?
C26 C25 C24 C19 -146.2(9) . . . . ?
C26 C25 C24 C23 34.2(12) . . . . ?
C26 C27 C28 C29 0(2) . . . . ?
C11 N1 C13 C14 80.8(12) . . . . ?
C11 N1 C13 C18 -98.0(12) . . . . ?
C11 C12 C10 C9 -178.8(12) . . . . ?
C11 C12 C10 C6 -3.5(11) . . . . ?
C11 C1 C2 C3 -179.6(12) . . . . ?
C39 C40 C41 C42 3(2) . . . . ?
C39 C44 C43 C42 4(2) . . . . ?
C39 C38 C45 C46 -104.5(10) . . . . ?
C39 C38 C45 C50 76.9(12) . . . . ?
C12 N2 C19 C20 88.8(11) . . . . ?
C12 N2 C19 C24 -90.5(10) . . . . ?
C12 C11 C1 C6 -0.2(10) . . . . ?
C12 C11 C1 C2 177.4(12) . . . . ?
F3 C35 C36 C37 -178.7(10) . . . . ?
F3 C35 C34 C33 179.5(10) . . . . ?
C19 N2 C12 C11 -177.1(8) . . . . ?
C19 N2 C12 C10 -0.3(15) . . . . ?
C19 C20 C21 C22 2.6(14) . . . . ?
C19 C20 C38 C39 146.6(8) . . . . ?
C19 C20 C38 C45 -84.9(10) . . . . ?
C49 C50 C45 C46 -1.7(15) . . . . ?
C49 C50 C45 C38 176.9(9) . . . . ?
C33 C32 C25 C26 -74.2(11) . . . . ?
C33 C32 C25 C24 54.0(11) . . . . ?
C33 C32 C37 C36 -3.9(14) . . . . ?
F1 C22 C21 C20 180.0(9) . . . . ?
C7 C5 C4 C3 -176.3(15) . . . . ?
C32 C33 C34 C35 -2.5(16) . . . . ?
C32 C25 C24 C19 84.2(10) . . . . ?
C32 C25 C24 C23 -95.4(10) . . . . ?
C13 N1 C11 C12 -178.9(8) . . . . ?
C13 N1 C11 C1 0.4(17) . . . . ?
C35 C36 C37 C32 0.9(16) . . . . ?
C47 C46 C45 C50 4.8(15) . . . . ?
C47 C46 C45 C38 -173.8(9) . . . . ?
C46 C47 C48 C49 0.8(16) . . . . ?
C46 C47 C48 F5 -179.0(10) . . . . ?
C31 C26 C25 C32 7.9(14) . . . . ?
C31 C26 C25 C24 -119.6(11) . . . . ?
C31 C26 C27 C28 0.6(17) . . . . ?
C25 C26 C31 C30 179.1(10) . . . . ?
C25 C26 C27 C28 178.0(11) . . . . ?
C25 C32 C37 C36 174.6(9) . . . . ?
C50 C49 C48 C47 2.2(17) . . . . ?
C50 C49 C48 F5 -178.0(10) . . . . ?
C6 C5 C4 C3 0(2) . . . . ?
C6 C1 C2 C3 -2.4(18) . . . . ?
C36 C35 C34 C33 -0.8(17) . . . . ?
C23 C22 C21 C20 -6.4(16) . . . . ?
C20 C19 C24 C25 177.3(8) . . . . ?
C20 C19 C24 C23 -3.1(13) . . . . ?
C20 C38 C45 C46 128.6(9) . . . . ?
C20 C38 C45 C50 -50.0(12) . . . . ?
C24 C19 C20 C21 2.1(14) . . . . ?
C24 C19 C20 C38 -177.0(8) . . . . ?
C24 C23 C22 F1 179.0(9) . . . . ?
C24 C23 C22 C21 5.3(16) . . . . ?
C37 C32 C25 C26 107.4(10) . . . . ?
C37 C32 C25 C24 -124.4(9) . . . . ?
C5 C7 C8 C9 -1(2) . . . . ?
C5 C6 C10 C9 -0.6(16) . . . . ?
C5 C6 C10 C12 -176.9(10) . . . . ?
C5 C6 C1 C11 178.4(10) . . . . ?
C5 C6 C1 C2 0.4(17) . . . . ?
C5 C4 C3 C2 -2(3) . . . . ?
C16 C15 C14 C13 0.5(17) . . . . ?
C16 C15 C14 C14A -179.7(13) . . . . ?
C16 C17 C18 C13 1.0(18) . . . . ?
C16 C17 C18 C18A 175.4(16) . . . . ?
C22 C23 C24 C19 -0.6(14) . . . . ?
C22 C23 C24 C25 179.0(9) . . . . ?
C40 C39 C44 C43 -3.0(19) . . . . ?
C40 C39 C38 C20 122.6(11) . . . . ?
C40 C39 C38 C45 -3.5(14) . . . . ?
C16A C16 C15 C14 178.7(11) . . . . ?
C16A C16 C17 C18 -179.5(11) . . . . ?
C27 C26 C31 C30 -3.7(18) . . . . ?
C27 C26 C25 C32 -169.3(9) . . . . ?
C27 C26 C25 C24 63.2(12) . . . . ?
C48 C49 C50 C45 -1.8(16) . . . . ?
C48 C47 C46 C45 -4.4(15) . . . . ?
F2 C29 C30 C31 179.8(11) . . . . ?
F2 C29 C28 C27 177.3(12) . . . . ?
C8 C9 C10 C12 177.1(11) . . . . ?
C8 C9 C10 C6 2.2(16) . . . . ?
C8 C7 C5 C6 2(2) . . . . ?
C8 C7 C5 C4 178.9(15) . . . . ?
C21 C20 C38 C39 -32.4(12) . . . . ?
C21 C20 C38 C45 96.1(10) . . . . ?
C10 C9 C8 C7 -1.6(18) . . . . ?
C10 C6 C5 C7 -1.7(17) . . . . ?
C10 C6 C5 C4 -178.8(12) . . . . ?
C10 C6 C1 C11 -2.1(12) . . . . ?
C10 C6 C1 C2 180.0(11) . . . . ?
C44 C39 C40 C41 -1(2) . . . . ?
C44 C39 C38 C20 -62.8(12) . . . . ?
C44 C39 C38 C45 171.2(10) . . . . ?
C34 C33 C32 C25 -173.6(9) . . . . ?
C34 C33 C32 C37 4.8(15) . . . . ?
C34 C35 C36 C37 1.6(17) . . . . ?
C38 C39 C40 C41 173.6(13) . . . . ?
C38 C39 C44 C43 -177.8(11) . . . . ?
C38 C20 C21 C22 -178.4(9) . . . . ?
C4 C3 C2 C1 3(2) . . . . ?
C30 C29 C28 C27 2(2) . . . . ?
C28 C29 C30 C31 -5(2) . . . . ?
F4 C42 C43 C44 176.9(13) . . . . ?
F4 C42 C41 C40 179.4(14) . . . . ?
C43 C42 C41 C40 -2(3) . . . . ?
C1 C11 C12 N2 179.9(8) . . . . ?
C1 C11 C12 C10 2.3(10) . . . . ?
C1 C6 C5 C7 177.8(10) . . . . ?
C1 C6 C5 C4 0.7(17) . . . . ?
C1 C6 C10 C9 179.9(9) . . . . ?
C1 C6 C10 C12 3.5(12) . . . . ?
C15 C16 C17 C18 -0.4(17) . . . . ?
C14 C13 C18 C17 -0.8(17) . . . . ?
C14 C13 C18 C18A -174.9(16) . . . . ?
C17 C16 C15 C14 -0.4(17) . . . . ?
C18 C13 C14 C14A -179.7(14) . . . . ?
C18 C13 C14 C15 0.1(16) . . . . ?
C41 C42 C43 C44 -2(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_details          
;
;
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
_platon_squeeze_void_content
1 -0.046 0.016 0.039 680 347 ' '
2 -0.054 -0.007 0.539 680 347 ' '

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.767(2)
2 0.233(2)
