# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_Ni1
_database_code_depnum_ccdc_archive 'CCDC 1553630'
_audit_update_record             
;
2017-06-01 deposited with the CCDC.
2017-09-29 downloaded from the CCDC.
;
_audit_creation_date             2017-02-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C56 H48 Br2 N2 Ni'
_chemical_formula_sum            'C56 H48 Br2 N2 Ni'
_chemical_formula_weight         967.45
_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'
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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.777(3)
_cell_length_b                   19.699(4)
_cell_length_c                   18.981(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.55(3)
_cell_angle_gamma                90.00
_cell_volume                     4579.5(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15274
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4817
_cell_measurement_theta_min      1.1200
_exptl_absorpt_coefficient_mu    2.208
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1984.0
_exptl_crystal_size_max          0.395
_exptl_crystal_size_mid          0.309
_exptl_crystal_size_min          0.128
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            59049
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.96
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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: 39.9859
	          2theta: -20.1645
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: 39.9859
	          2theta: -20.1645
scan:
	Number of images: 328
	           Slice: -110.0000 - 54.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 39.9859
	          2theta: -20.1645
;
_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             10824
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0645
_diffrn_orient_matrix_UB_12      0.0071
_diffrn_orient_matrix_UB_13      -0.0496
_diffrn_orient_matrix_UB_21      -0.0028
_diffrn_orient_matrix_UB_22      -0.0505
_diffrn_orient_matrix_UB_23      -0.0036
_diffrn_orient_matrix_UB_31      -0.0446
_diffrn_orient_matrix_UB_32      0.0001
_diffrn_orient_matrix_UB_33      0.0322
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0000
_diffrn_source_power             1.2000
_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                10006
_reflns_number_total             10500
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
????
;
_refine_diff_density_max         0.745
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         10500
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0464
_refine_ls_restrained_S_all      1.139
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0564P)²+4.0075P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1175
_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
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C31(H31), C44(H44)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C23(H23), C50(H50), C10(H10), C25(H25), C40(H40), C42(H42), C3(H3),
 C46(H46), C39(H39), C9(H9), C8(H8), C53(H53), C37(H37), C47(H47), C56(H56),
 C33(H33), C43(H43), C54(H54), C49(H49), C52(H52), C4(H4), C15(H15), C17(H17),
 C55(H55), C36(H36), C35(H35), C41(H41), C34(H34), C16(H16), C48(H48)
2.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C20(H20A,H20B,
 H20C), C19(H19A,H19B,H19C)
;
_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 0.54305(2) 0.134439(13) 0.221125(15) 0.03618(8) Uani 1 d . . .
Ni1 Ni 0.67581(3) 0.070163(16) 0.305315(18) 0.02821(9) Uani 1 d . . .
Br2 Br 0.74022(3) 0.096057(14) 0.430393(15) 0.03998(9) Uani 1 d . . .
N1 N 0.64210(15) -0.02986(10) 0.28073(10) 0.0225(4) Uani 1 d . . .
N2 N 0.79986(16) 0.05179(10) 0.26133(11) 0.0249(4) Uani 1 d . . .
C21 C 0.55274(18) -0.06840(11) 0.29268(12) 0.0220(4) Uani 1 d . . .
C2 C 0.72384(19) -0.12134(12) 0.21686(13) 0.0263(5) Uani 1 d . . .
C24 C 0.37542(19) -0.13628(12) 0.32098(13) 0.0258(5) Uani 1 d . . .
C26 C 0.45290(18) -0.07184(11) 0.23783(13) 0.0238(4) Uani 1 d . . .
C51 C 0.65788(19) -0.10576(13) 0.49962(13) 0.0283(5) Uani 1 d . . .
C31 C 0.43676(19) -0.03818(12) 0.16256(12) 0.0256(4) Uani 1 d . . .
H31 H 0.4891 -0.0006 0.1705 0.031 Uiso 1 calc . . R
C22 C 0.56506(18) -0.09713(11) 0.36261(13) 0.0234(4) Uani 1 d . . .
C44 C 0.67090(18) -0.08694(12) 0.42455(12) 0.0241(4) Uani 1 d . . .
H44 H 0.6861 -0.0381 0.4264 0.029 Uiso 1 calc . . R
C12 C 0.79956(18) -0.01008(12) 0.24013(12) 0.0239(4) Uani 1 d . . .
C38 C 0.4660(2) -0.08564(13) 0.10790(13) 0.0279(5) Uani 1 d . . .
C27 C 0.2739(2) -0.16670(14) 0.33719(14) 0.0312(5) Uani 1 d . . .
C11 C 0.86662(19) -0.04920(12) 0.20405(13) 0.0261(5) Uani 1 d . . .
C6 C 0.8576(2) -0.16642(13) 0.15649(15) 0.0322(5) Uani 1 d . . .
C5 C 0.7985(2) -0.22851(13) 0.14669(16) 0.0372(6) Uani 1 d . . .
H5 H 0.8218 -0.2649 0.1239 0.045 Uiso 1 calc . . R
C23 C 0.47580(19) -0.13126(12) 0.37455(13) 0.0248(4) Uani 1 d . . .
H23 H 0.4836 -0.1515 0.4201 0.030 Uiso 1 calc . . R
C50 C 0.7636(2) -0.18533(13) 0.37983(14) 0.0313(5) Uani 1 d . . .
H50 H 0.6970 -0.2080 0.3662 0.038 Uiso 1 calc . . R
C10 C 0.9587(2) -0.03603(13) 0.18208(14) 0.0314(5) Uani 1 d . . .
H10 H 0.9926 0.0062 0.1902 0.038 Uiso 1 calc . . R
C25 C 0.36677(19) -0.10606(12) 0.25317(13) 0.0262(5) Uani 1 d . . .
H25 H 0.3006 -0.1089 0.2166 0.031 Uiso 1 calc . . R
C1 C 0.70952(18) -0.05585(11) 0.24952(12) 0.0237(4) Uani 1 d . . .
C40 C 0.5653(3) -0.10467(17) 0.01849(17) 0.0442(7) Uani 1 d . . .
H40 H 0.6125 -0.0888 -0.0072 0.053 Uiso 1 calc . . R
C42 C 0.4533(2) -0.19325(15) 0.04455(16) 0.0412(6) Uani 1 d . . .
H42 H 0.4253 -0.2371 0.0363 0.049 Uiso 1 calc . . R
C3 C 0.6681(2) -0.18212(12) 0.20653(14) 0.0301(5) Uani 1 d . . .
H3 H 0.6066 -0.1881 0.2227 0.036 Uiso 1 calc . . R
C32 C 0.3230(2) -0.00613(12) 0.13330(14) 0.0288(5) Uani 1 d . . .
C14 C 0.8531(2) 0.12875(12) 0.17752(16) 0.0331(6) Uani 1 d . . .
C29 C 0.2018(2) -0.10615(16) 0.3451(2) 0.0462(7) Uani 1 d . . .
H29A H 0.2383 -0.0803 0.3879 0.069 Uiso 1 calc . . GR
H29B H 0.1335 -0.1226 0.3499 0.069 Uiso 1 calc . . GR
H29C H 0.1888 -0.0778 0.3023 0.069 Uiso 1 calc . . GR
C46 C 0.8700(2) -0.08789(14) 0.43075(15) 0.0336(5) Uani 1 d . . .
H46 H 0.8755 -0.0447 0.4513 0.040 Uiso 1 calc . . R
C13 C 0.8776(2) 0.09928(12) 0.24781(14) 0.0272(5) Uani 1 d . . .
C45 C 0.76950(19) -0.12129(12) 0.41072(12) 0.0246(4) Uani 1 d . . .
C39 C 0.5363(2) -0.06297(14) 0.06886(14) 0.0344(5) Uani 1 d . . .
H39 H 0.5644 -0.0192 0.0766 0.041 Uiso 1 calc . . R
C28 C 0.2098(2) -0.21187(15) 0.27418(16) 0.0372(6) Uani 1 d . . .
H28A H 0.1889 -0.1859 0.2295 0.056 Uiso 1 calc . . GR
H28B H 0.1456 -0.2287 0.2850 0.056 Uiso 1 calc . . GR
H28C H 0.2547 -0.2494 0.2684 0.056 Uiso 1 calc . . GR
C9 C 0.9999(2) -0.08850(15) 0.14692(16) 0.0370(6) Uani 1 d . . .
H9 H 1.0618 -0.0802 0.1318 0.044 Uiso 1 calc . . R
C8 C 0.9519(2) -0.15138(15) 0.13420(16) 0.0370(6) Uani 1 d . . .
H8 H 0.9815 -0.1845 0.1107 0.044 Uiso 1 calc . . R
C53 C 0.6579(2) -0.18700(17) 0.59499(16) 0.0432(7) Uani 1 d . . .
H53 H 0.6705 -0.2309 0.6135 0.052 Uiso 1 calc . . R
C37 C 0.2864(2) 0.03893(14) 0.17712(16) 0.0376(6) Uani 1 d . . .
H37 H 0.3286 0.0464 0.2252 0.045 Uiso 1 calc . . R
C47 C 0.9621(2) -0.11914(17) 0.42008(18) 0.0420(7) Uani 1 d . . .
H47 H 1.0291 -0.0970 0.4343 0.050 Uiso 1 calc . . R
C56 C 0.6222(2) -0.05666(16) 0.53994(15) 0.0391(6) Uani 1 d . . .
H56 H 0.6110 -0.0124 0.5222 0.047 Uiso 1 calc . . R
C33 C 0.2572(2) -0.01709(16) 0.06241(15) 0.0391(6) Uani 1 d . . .
H33 H 0.2795 -0.0475 0.0321 0.047 Uiso 1 calc . . R
C43 C 0.4243(2) -0.15144(14) 0.09490(14) 0.0333(5) Uani 1 d . . .
H43 H 0.3767 -0.1674 0.1202 0.040 Uiso 1 calc . . R
C30 C 0.3026(2) -0.20865(18) 0.40774(17) 0.0449(7) Uani 1 d . . .
H30A H 0.3524 -0.2441 0.4044 0.067 Uiso 1 calc . . GR
H30B H 0.2373 -0.2283 0.4144 0.067 Uiso 1 calc . . GR
H30C H 0.3360 -0.1799 0.4488 0.067 Uiso 1 calc . . GR
C54 C 0.6205(3) -0.13786(19) 0.63365(17) 0.0501(8) Uani 1 d . . .
H54 H 0.6071 -0.1487 0.6780 0.060 Uiso 1 calc . . R
C49 C 0.8556(2) -0.21640(14) 0.36882(16) 0.0378(6) Uani 1 d . . .
H49 H 0.8505 -0.2596 0.3482 0.045 Uiso 1 calc . . R
C52 C 0.6770(2) -0.17097(14) 0.52831(14) 0.0339(5) Uani 1 d . . .
H52 H 0.7027 -0.2042 0.5027 0.041 Uiso 1 calc . . R
C4 C 0.7072(2) -0.23519(13) 0.17060(16) 0.0364(6) Uani 1 d . . .
H4 H 0.6696 -0.2762 0.1629 0.044 Uiso 1 calc . . R
C15 C 0.9255(3) 0.17725(14) 0.1655(2) 0.0440(7) Uani 1 d . . .
H15 H 0.9121 0.1974 0.1195 0.053 Uiso 1 calc . . R
C17 C 1.0403(2) 0.16498(16) 0.2885(2) 0.0485(8) Uani 1 d . . .
H17 H 1.1028 0.1776 0.3250 0.058 Uiso 1 calc . . R
C55 C 0.6029(3) -0.0728(2) 0.60658(17) 0.0522(8) Uani 1 d . . .
H55 H 0.5782 -0.0396 0.6328 0.063 Uiso 1 calc . . R
C36 C 0.1879(3) 0.07321(16) 0.1507(2) 0.0463(7) Uani 1 d . . .
H36 H 0.1652 0.1036 0.1808 0.056 Uiso 1 calc . . R
C18 C 0.9714(2) 0.11480(15) 0.30339(17) 0.0381(6) Uani 1 d . . .
C7 C 0.81737(19) -0.11422(12) 0.19138(13) 0.0268(5) Uani 1 d . . .
C35 C 0.1239(3) 0.06214(18) 0.0799(2) 0.0504(8) Uani 1 d . . .
H35 H 0.0580 0.0850 0.0619 0.061 Uiso 1 calc . . R
C41 C 0.5239(3) -0.16956(17) 0.00668(17) 0.0471(7) Uani 1 d . . .
H41 H 0.5435 -0.1976 -0.0269 0.056 Uiso 1 calc . . R
C34 C 0.1585(3) 0.01680(19) 0.03609(19) 0.0519(8) Uani 1 d . . .
H34 H 0.1153 0.0088 -0.0116 0.062 Uiso 1 calc . . R
C20 C 0.7550(3) 0.10791(16) 0.11655(16) 0.0414(6) Uani 1 d . . .
H20A H 0.7612 0.0609 0.1051 0.062 Uiso 1 calc . . GR
H20B H 0.7507 0.1350 0.0738 0.062 Uiso 1 calc . . GR
H20C H 0.6902 0.1145 0.1318 0.062 Uiso 1 calc . . GR
C16 C 1.0168(3) 0.19569(15) 0.2210(2) 0.0523(9) Uani 1 d . . .
H16 H 1.0629 0.2293 0.2126 0.063 Uiso 1 calc . . R
C48 C 0.9546(2) -0.18275(16) 0.38864(17) 0.0422(7) Uani 1 d . . .
H48 H 1.0161 -0.2030 0.3808 0.051 Uiso 1 calc . . R
C19 C 1.0008(3) 0.0787(2) 0.37584(18) 0.0578(9) Uani 1 d . . .
H19A H 0.9471 0.0884 0.4009 0.087 Uiso 1 calc . . GR
H19B H 1.0711 0.0939 0.4052 0.087 Uiso 1 calc . . GR
H19C H 1.0032 0.0307 0.3678 0.087 Uiso 1 calc . . GR


_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 2.3430(8) . ?
Ni1 Br2 2.3368(7) . ?
Ni1 N1 2.042(2) . ?
Ni1 N2 2.023(2) . ?
N1 C21 1.442(3) . ?
N1 C1 1.283(3) . ?
N2 C12 1.283(3) . ?
N2 C13 1.440(3) . ?
C21 C26 1.400(3) . ?
C21 C22 1.410(3) . ?
C2 C1 1.465(3) . ?
C2 C3 1.378(3) . ?
C2 C7 1.418(3) . ?
C24 C27 1.537(3) . ?
C24 C23 1.395(3) . ?
C24 C25 1.394(3) . ?
C26 C31 1.535(3) . ?
C26 C25 1.390(3) . ?
C51 C44 1.527(3) . ?
C51 C56 1.389(4) . ?
C51 C52 1.390(4) . ?
C31 C38 1.520(3) . ?
C31 C32 1.536(3) . ?
C22 C44 1.531(3) . ?
C22 C23 1.397(3) . ?
C44 C45 1.517(3) . ?
C12 C11 1.460(3) . ?
C12 C1 1.512(3) . ?
C38 C39 1.391(4) . ?
C38 C43 1.396(4) . ?
C27 C29 1.540(4) . ?
C27 C28 1.528(4) . ?
C27 C30 1.527(4) . ?
C11 C10 1.380(3) . ?
C11 C7 1.417(3) . ?
C6 C5 1.422(4) . ?
C6 C8 1.417(4) . ?
C6 C7 1.398(3) . ?
C5 C4 1.373(4) . ?
C50 C45 1.384(4) . ?
C50 C49 1.393(4) . ?
C10 C9 1.411(4) . ?
C40 C39 1.388(4) . ?
C40 C41 1.377(5) . ?
C42 C43 1.389(4) . ?
C42 C41 1.385(5) . ?
C3 C4 1.415(4) . ?
C32 C37 1.386(4) . ?
C32 C33 1.385(4) . ?
C14 C13 1.406(4) . ?
C14 C15 1.393(4) . ?
C14 C20 1.501(4) . ?
C46 C45 1.396(3) . ?
C46 C47 1.393(4) . ?
C13 C18 1.387(4) . ?
C9 C8 1.373(4) . ?
C53 C54 1.380(5) . ?
C53 C52 1.391(4) . ?
C37 C36 1.390(4) . ?
C47 C48 1.379(5) . ?
C56 C55 1.392(4) . ?
C33 C34 1.388(4) . ?
C54 C55 1.375(5) . ?
C49 C48 1.382(4) . ?
C15 C16 1.380(5) . ?
C17 C18 1.404(4) . ?
C17 C16 1.370(5) . ?
C36 C35 1.377(5) . ?
C18 C19 1.498(5) . ?
C35 C34 1.376(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br2 Ni1 Br1 123.50(3) . . ?
N1 Ni1 Br1 107.52(6) . . ?
N1 Ni1 Br2 115.66(5) . . ?
N2 Ni1 Br1 108.37(6) . . ?
N2 Ni1 Br2 111.58(6) . . ?
N2 Ni1 N1 82.65(8) . . ?
C21 N1 Ni1 126.65(15) . . ?
C1 N1 Ni1 111.40(15) . . ?
C1 N1 C21 121.90(19) . . ?
C12 N2 Ni1 111.50(15) . . ?
C12 N2 C13 120.1(2) . . ?
C13 N2 Ni1 128.22(15) . . ?
C26 C21 N1 120.2(2) . . ?
C26 C21 C22 121.0(2) . . ?
C22 C21 N1 118.6(2) . . ?
C3 C2 C1 134.7(2) . . ?
C3 C2 C7 119.3(2) . . ?
C7 C2 C1 106.0(2) . . ?
C23 C24 C27 122.3(2) . . ?
C25 C24 C27 120.1(2) . . ?
C25 C24 C23 117.2(2) . . ?
C21 C26 C31 121.6(2) . . ?
C25 C26 C21 118.4(2) . . ?
C25 C26 C31 120.0(2) . . ?
C56 C51 C44 119.1(2) . . ?
C56 C51 C52 118.5(2) . . ?
C52 C51 C44 122.5(2) . . ?
C26 C31 C32 112.11(19) . . ?
C38 C31 C26 112.07(19) . . ?
C38 C31 C32 113.40(19) . . ?
C21 C22 C44 120.5(2) . . ?
C23 C22 C21 117.9(2) . . ?
C23 C22 C44 121.4(2) . . ?
C51 C44 C22 112.18(19) . . ?
C45 C44 C51 111.71(19) . . ?
C45 C44 C22 113.81(19) . . ?
N2 C12 C11 134.3(2) . . ?
N2 C12 C1 117.6(2) . . ?
C11 C12 C1 108.0(2) . . ?
C39 C38 C31 119.2(2) . . ?
C39 C38 C43 118.4(2) . . ?
C43 C38 C31 122.4(2) . . ?
C24 C27 C29 106.2(2) . . ?
C28 C27 C24 111.4(2) . . ?
C28 C27 C29 109.0(2) . . ?
C30 C27 C24 112.4(2) . . ?
C30 C27 C29 109.5(2) . . ?
C30 C27 C28 108.2(2) . . ?
C10 C11 C12 135.0(2) . . ?
C10 C11 C7 119.6(2) . . ?
C7 C11 C12 105.4(2) . . ?
C8 C6 C5 127.3(3) . . ?
C7 C6 C5 116.2(2) . . ?
C7 C6 C8 116.5(2) . . ?
C4 C5 C6 120.6(2) . . ?
C24 C23 C22 122.6(2) . . ?
C45 C50 C49 121.2(2) . . ?
C11 C10 C9 118.0(2) . . ?
C26 C25 C24 122.8(2) . . ?
N1 C1 C2 136.7(2) . . ?
N1 C1 C12 116.7(2) . . ?
C2 C1 C12 106.52(19) . . ?
C41 C40 C39 119.7(3) . . ?
C41 C42 C43 119.9(3) . . ?
C2 C3 C4 118.1(2) . . ?
C37 C32 C31 119.5(2) . . ?
C33 C32 C31 122.5(2) . . ?
C33 C32 C37 117.9(2) . . ?
C13 C14 C20 122.0(2) . . ?
C15 C14 C13 117.4(3) . . ?
C15 C14 C20 120.6(3) . . ?
C47 C46 C45 120.1(3) . . ?
C14 C13 N2 117.3(2) . . ?
C18 C13 N2 119.9(2) . . ?
C18 C13 C14 122.8(2) . . ?
C50 C45 C44 122.1(2) . . ?
C50 C45 C46 118.7(2) . . ?
C46 C45 C44 119.2(2) . . ?
C40 C39 C38 121.1(3) . . ?
C8 C9 C10 122.4(2) . . ?
C9 C8 C6 120.7(2) . . ?
C54 C53 C52 120.1(3) . . ?
C32 C37 C36 121.3(3) . . ?
C48 C47 C46 120.4(3) . . ?
C51 C56 C55 120.8(3) . . ?
C32 C33 C34 120.8(3) . . ?
C42 C43 C38 120.6(3) . . ?
C55 C54 C53 119.9(3) . . ?
C48 C49 C50 119.6(3) . . ?
C51 C52 C53 120.6(3) . . ?
C5 C4 C3 122.6(2) . . ?
C16 C15 C14 120.8(3) . . ?
C16 C17 C18 121.1(3) . . ?
C54 C55 C56 120.0(3) . . ?
C35 C36 C37 120.0(3) . . ?
C13 C18 C17 117.2(3) . . ?
C13 C18 C19 122.0(3) . . ?
C17 C18 C19 120.8(3) . . ?
C11 C7 C2 114.1(2) . . ?
C6 C7 C2 123.2(2) . . ?
C6 C7 C11 122.7(2) . . ?
C34 C35 C36 119.2(3) . . ?
C40 C41 C42 120.3(3) . . ?
C35 C34 C33 120.7(3) . . ?
C17 C16 C15 120.6(3) . . ?
C47 C48 C49 120.0(3) . . ?

_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_Ni6
_database_code_depnum_ccdc_archive 'CCDC 1553632'
_audit_update_record             
;
2017-06-01 deposited with the CCDC.
2017-09-29 downloaded from the CCDC.
;
_audit_creation_date             2017-02-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H48 Cl2 N2 Ni'
_chemical_formula_sum            'C56 H48 Cl2 N2 Ni'
_chemical_formula_weight         878.55
_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'
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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   29.579(4)
_cell_length_b                   29.579(4)
_cell_length_c                   32.113(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     24333(8)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    20898
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4849
_cell_measurement_theta_min      1.3769
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.491
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.079
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             8280
_exptl_crystal_size_max          0.333
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.052
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            88188
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.469
_diffrn_reflns_theta_min         1.017
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 44.9181
	          2theta: -19.9144
scan:
	Number of images: 342
	           Slice: -110.0000 - 61.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 44.9181
	          2theta: -19.9144
scan:
	Number of images: 274
	           Slice: -80.0000 - 57.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 270.0000
	             XTD: 44.9181
	          2theta: -19.9144
;
_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       'ω scans'
_diffrn_number_total             12378
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0308
_diffrn_orient_matrix_UB_12      0.0225
_diffrn_orient_matrix_UB_13      0.0083
_diffrn_orient_matrix_UB_21      -0.0221
_diffrn_orient_matrix_UB_22      -0.0079
_diffrn_orient_matrix_UB_23      0.0312
_diffrn_orient_matrix_UB_31      0.0181
_diffrn_orient_matrix_UB_32      0.0183
_diffrn_orient_matrix_UB_33      0.0174
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0000
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10623
_reflns_number_total             12360
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         1.080
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         12360
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0868
_refine_ls_restrained_S_all      1.099
_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)+(0.1542P)²+49.0339P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2477
_refine_ls_wR_factor_ref         0.2621
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C44(H44), C31(H31)
2.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C10(H10), C15(H15), C23(H23), C52(H52), C50(H50), C46(H46),
 C53(H53), C9(H9), C8(H8), C17(H17), C54(H54), C39(H39), C56(H56), C49(H49),
 C40(H40), C16(H16), C3(H3), C47(H47), C4(H4), C48(H48), C33(H33), C55(H55),
 C43(H43), C37(H37), C5(H5), C41(H41), C42(H42), C36(H36), C35(H35), C34(H34)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C19(H19A,H19B,H19C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Ni1 Ni 0.93252(2) 0.59940(2) 0.05014(2) 0.03900(17) Uani 1 1 d . . . . .
Cl2 Cl 0.86701(4) 0.60994(4) 0.07133(3) 0.0562(3) Uani 1 1 d . . . . .
Cl1 Cl 0.96304(4) 0.55417(4) 0.08101(4) 0.0638(3) Uani 1 1 d . . . . .
N2 N 0.92904(10) 0.59257(10) -0.01262(8) 0.0310(5) Uani 1 1 d . . . . .
N1 N 0.99199(10) 0.67330(10) 0.03641(8) 0.0305(5) Uani 1 1 d . . . . .
C12 C 0.96141(11) 0.63511(12) -0.03042(9) 0.0294(6) Uani 1 1 d . . . . .
C45 C 1.09970(12) 0.67649(13) 0.01412(10) 0.0355(7) Uani 1 1 d . . . . .
C11 C 0.97377(12) 0.65233(13) -0.07360(9) 0.0325(6) Uani 1 1 d . . . . .
C1 C 0.99606(12) 0.68100(12) -0.00323(9) 0.0312(6) Uani 1 1 d . . . . .
C25 C 1.04919(13) 0.78629(14) 0.10874(10) 0.0386(7) Uani 1 1 d . . . . .
H25 H 1.0414 0.8106 0.1198 0.046 Uiso 1 1 calc R . . . .
C22 C 1.07352(12) 0.71370(13) 0.07539(9) 0.0343(7) Uani 1 1 d . . . . .
C51 C 1.12082(13) 0.66259(14) 0.08803(10) 0.0380(7) Uani 1 1 d . . . . .
C13 C 0.89276(12) 0.54797(12) -0.03684(10) 0.0329(6) Uani 1 1 d . . . . .
C38 C 0.94159(13) 0.76392(14) 0.10729(11) 0.0407(7) Uani 1 1 d . . . . .
C14 C 0.90369(14) 0.50808(13) -0.04529(11) 0.0399(7) Uani 1 1 d . . . . .
C2 C 1.02762(13) 0.72515(12) -0.03064(10) 0.0348(7) Uani 1 1 d . . . . .
C24 C 1.09623(13) 0.78878(13) 0.12068(10) 0.0381(7) Uani 1 1 d . . . . .
C10 C 0.95769(13) 0.62858(16) -0.11240(10) 0.0410(8) Uani 1 1 d . . . . .
H10 H 0.9330 0.5933 -0.1146 0.049 Uiso 1 1 calc R . . . .
C7 C 1.01254(13) 0.70564(13) -0.07166(10) 0.0359(7) Uani 1 1 d . . . . .
C15 C 0.86733(16) 0.46534(15) -0.06800(13) 0.0536(10) Uani 1 1 d . . . . .
H15 H 0.8737 0.4383 -0.0741 0.064 Uiso 1 1 calc R . . . .
C21 C 1.02750(12) 0.71366(12) 0.06451(9) 0.0332(6) Uani 1 1 d . . . . .
C44 C 1.08388(12) 0.67135(13) 0.05963(10) 0.0349(7) Uani 1 1 d . . . . .
H44 H 1.0502 0.6389 0.0613 0.042 Uiso 1 1 calc R . . . .
C26 C 1.01425(13) 0.74931(13) 0.08145(10) 0.0352(7) Uani 1 1 d . . . . .
C23 C 1.10745(12) 0.75257(13) 0.10308(10) 0.0378(7) Uani 1 1 d . . . . .
H23 H 1.1388 0.7542 0.1100 0.045 Uiso 1 1 calc R . . . .
C52 C 1.17295(14) 0.68242(14) 0.07902(13) 0.0470(9) Uani 1 1 d . . . . .
H52 H 1.1869 0.7013 0.0546 0.056 Uiso 1 1 calc R . . . .
C50 C 1.13302(14) 0.72369(15) -0.00513(12) 0.0455(8) Uani 1 1 d . . . . .
H50 H 1.1461 0.7545 0.0101 0.055 Uiso 1 1 calc R . . . .
C27 C 1.13322(14) 0.82828(14) 0.15306(11) 0.0420(8) Uani 1 1 d . . . . .
C46 C 1.08040(14) 0.63081(14) -0.01005(11) 0.0440(8) Uani 1 1 d . . . . .
H46 H 1.0578 0.5987 0.0020 0.053 Uiso 1 1 calc R . . . .
C53 C 1.20499(16) 0.67418(16) 0.10655(16) 0.0567(11) Uani 1 1 d . . . . .
H53 H 1.2401 0.6877 0.1003 0.068 Uiso 1 1 calc R . . . .
C9 C 0.97949(16) 0.65888(18) -0.14785(11) 0.0527(10) Uani 1 1 d . . . . .
H9 H 0.9694 0.6428 -0.1738 0.063 Uiso 1 1 calc R . . . .
C18 C 0.84702(13) 0.54621(15) -0.05047(10) 0.0398(7) Uani 1 1 d . . . . .
C8 C 1.01581(16) 0.71215(18) -0.14642(12) 0.0511(9) Uani 1 1 d . . . . .
H8 H 1.0279 0.7312 -0.1709 0.061 Uiso 1 1 calc R . . . .
C17 C 0.81137(14) 0.50206(17) -0.07308(12) 0.0522(10) Uani 1 1 d . . . . .
H17 H 0.7804 0.4996 -0.0823 0.063 Uiso 1 1 calc R . . . .
C32 C 0.96794(17) 0.77824(19) 0.03067(12) 0.0536(10) Uani 1 1 d . . . . .
C6 C 1.03418(15) 0.73701(15) -0.10735(11) 0.0432(8) Uani 1 1 d . . . . .
C20 C 0.95375(16) 0.51196(15) -0.03092(13) 0.0497(9) Uani 1 1 d . . . . .
H20A H 0.9827 0.5415 -0.0438 0.075 Uiso 1 1 calc GR . . . .
H20B H 0.9541 0.4807 -0.0385 0.075 Uiso 1 1 calc GR . . . .
H20C H 0.9565 0.5161 -0.0012 0.075 Uiso 1 1 calc GR . . . .
C54 C 1.18515(18) 0.64654(19) 0.14243(14) 0.0604(11) Uani 1 1 d . . . . .
H54 H 1.2067 0.6420 0.1610 0.072 Uiso 1 1 calc R . . . .
C39 C 0.91661(17) 0.72732(18) 0.13939(11) 0.0505(9) Uani 1 1 d . . . . .
H39 H 0.9140 0.6947 0.1376 0.061 Uiso 1 1 calc R . . . .
C56 C 1.10116(18) 0.6333(2) 0.12367(11) 0.0560(10) Uani 1 1 d . . . . .
H56 H 1.0658 0.6185 0.1295 0.067 Uiso 1 1 calc R . . . .
C31 C 0.96355(14) 0.74812(15) 0.07001(11) 0.0415(8) Uani 1 1 d . . . . .
H31 H 0.9380 0.7115 0.0640 0.050 Uiso 1 1 calc R . . . .
C49 C 1.14715(15) 0.72576(16) -0.04669(12) 0.0511(9) Uani 1 1 d . . . . .
H49 H 1.1698 0.7578 -0.0589 0.061 Uiso 1 1 calc R . . . .
C40 C 0.89590(18) 0.7390(2) 0.17353(12) 0.0575(10) Uani 1 1 d . . . . .
H40 H 0.8791 0.7140 0.1942 0.069 Uiso 1 1 calc R . . . .
C16 C 0.82135(17) 0.46253(17) -0.08178(15) 0.0599(11) Uani 1 1 d . . . . .
H16 H 0.7973 0.4337 -0.0970 0.072 Uiso 1 1 calc R . . . .
C3 C 1.06423(15) 0.77671(14) -0.02480(12) 0.0468(8) Uani 1 1 d . . . . .
H3 H 1.0740 0.7906 0.0018 0.056 Uiso 1 1 calc R . . . .
C19 C 0.83639(16) 0.5899(2) -0.04167(13) 0.0569(11) Uani 1 1 d . . . . .
H19A H 0.8345 0.5936 -0.0121 0.085 Uiso 1 1 calc GR . . . .
H19B H 0.8038 0.5821 -0.0542 0.085 Uiso 1 1 calc GR . . . .
H19C H 0.8640 0.6218 -0.0531 0.085 Uiso 1 1 calc GR . . . .
C47 C 1.09430(19) 0.63273(18) -0.05123(13) 0.0617(11) Uani 1 1 d . . . . .
H47 H 1.0813 0.6021 -0.0666 0.074 Uiso 1 1 calc R . . . .
C28 C 1.18675(19) 0.8621(2) 0.13536(15) 0.0696(13) Uani 1 1 d . . . . .
H28A H 1.2033 0.8417 0.1312 0.104 Uiso 1 1 calc GR . . . .
H28B H 1.2071 0.8901 0.1544 0.104 Uiso 1 1 calc GR . . . .
H28C H 1.1841 0.8763 0.1092 0.104 Uiso 1 1 calc GR . . . .
C4 C 1.08669(19) 0.80814(16) -0.06041(14) 0.0590(11) Uani 1 1 d . . . . .
H4 H 1.1126 0.8428 -0.0567 0.071 Uiso 1 1 calc R . . . .
C48 C 1.12795(17) 0.68085(18) -0.06983(13) 0.0600(11) Uani 1 1 d . . . . .
H48 H 1.1373 0.6824 -0.0977 0.072 Uiso 1 1 calc R . . . .
C33 C 0.9307(2) 0.7535(2) -0.00076(14) 0.0747(16) Uani 1 1 d . . . . .
H33 H 0.9034 0.7194 0.0020 0.090 Uiso 1 1 calc R . . . .
C55 C 1.1322(2) 0.6253(2) 0.15077(14) 0.0689(13) Uani 1 1 d . . . . .
H55 H 1.1179 0.6057 0.1748 0.083 Uiso 1 1 calc R . . . .
C29 C 1.1342(2) 0.79862(19) 0.19105(14) 0.0697(13) Uani 1 1 d . . . . .
H29A H 1.1002 0.7810 0.2036 0.104 Uiso 1 1 calc GR . . . .
H29B H 1.1591 0.8226 0.2107 0.104 Uiso 1 1 calc GR . . . .
H29C H 1.1441 0.7735 0.1830 0.104 Uiso 1 1 calc GR . . . .
C43 C 0.94329(18) 0.81095(17) 0.11052(14) 0.0593(11) Uani 1 1 d . . . . .
H43 H 0.9579 0.8352 0.0891 0.071 Uiso 1 1 calc R . . . .
C37 C 1.0078(2) 0.8295(2) 0.02465(14) 0.0660(12) Uani 1 1 d . . . . .
H37 H 1.0327 0.8461 0.0453 0.079 Uiso 1 1 calc R . . . .
C5 C 1.07204(18) 0.78989(16) -0.09992(14) 0.0574(10) Uani 1 1 d . . . . .
H5 H 1.0871 0.8125 -0.1223 0.069 Uiso 1 1 calc R . . . .
C41 C 0.89984(17) 0.78671(19) 0.17728(14) 0.0574(10) Uani 1 1 d . . . . .
H41 H 0.8869 0.7949 0.2007 0.069 Uiso 1 1 calc R . . . .
C42 C 0.9234(2) 0.8229(2) 0.14554(17) 0.0729(14) Uani 1 1 d . . . . .
H42 H 0.9260 0.8555 0.1476 0.087 Uiso 1 1 calc R . . . .
C30 C 1.1130(2) 0.8658(2) 0.16759(18) 0.0759(15) Uani 1 1 d . . . . .
H30A H 1.1100 0.8839 0.1439 0.114 Uiso 1 1 calc GR . . . .
H30B H 1.1373 0.8907 0.1872 0.114 Uiso 1 1 calc GR . . . .
H30C H 1.0795 0.8458 0.1806 0.114 Uiso 1 1 calc GR . . . .
C36 C 1.0108(4) 0.8563(3) -0.01178(19) 0.103(2) Uani 1 1 d . . . . .
H36 H 1.0381 0.8904 -0.0150 0.123 Uiso 1 1 calc R . . . .
C35 C 0.9757(6) 0.8349(5) -0.0422(2) 0.143(4) Uani 1 1 d . . . . .
H35 H 0.9775 0.8540 -0.0658 0.172 Uiso 1 1 calc R . . . .
C34 C 0.9369(4) 0.7840(5) -0.03785(19) 0.120(3) Uani 1 1 d . . . . .
H34 H 0.9135 0.7682 -0.0597 0.144 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
Ni1 Cl2 2.2177(11) . ?
Ni1 Cl1 2.1901(11) . ?
Ni1 N2 2.023(3) . ?
Ni1 N1 2.055(3) . ?
N2 C12 1.274(4) . ?
N2 C13 1.443(4) . ?
N1 C1 1.288(4) . ?
N1 C21 1.445(4) . ?
C12 C11 1.459(4) . ?
C12 C1 1.505(4) . ?
C45 C44 1.519(4) . ?
C45 C50 1.388(5) . ?
C45 C46 1.408(5) . ?
C11 C10 1.392(4) . ?
C11 C7 1.413(5) . ?
C1 C2 1.460(4) . ?
C25 H25 0.9300 . ?
C25 C24 1.409(5) . ?
C25 C26 1.379(4) . ?
C22 C21 1.405(4) . ?
C22 C44 1.518(5) . ?
C22 C23 1.402(4) . ?
C51 C44 1.542(4) . ?
C51 C52 1.379(5) . ?
C51 C56 1.376(5) . ?
C13 C14 1.397(5) . ?
C13 C18 1.398(5) . ?
C38 C39 1.407(6) . ?
C38 C31 1.542(5) . ?
C38 C43 1.371(6) . ?
C14 C15 1.388(5) . ?
C14 C20 1.499(5) . ?
C2 C7 1.418(5) . ?
C2 C3 1.372(5) . ?
C24 C23 1.390(5) . ?
C24 C27 1.538(4) . ?
C10 H10 0.9300 . ?
C10 C9 1.392(5) . ?
C7 C6 1.411(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.393(6) . ?
C21 C26 1.405(5) . ?
C44 H44 0.9800 . ?
C26 C31 1.527(4) . ?
C23 H23 0.9300 . ?
C52 H52 0.9300 . ?
C52 C53 1.403(5) . ?
C50 H50 0.9300 . ?
C50 C49 1.391(5) . ?
C27 C28 1.499(6) . ?
C27 C29 1.512(6) . ?
C27 C30 1.571(6) . ?
C46 H46 0.9300 . ?
C46 C47 1.378(5) . ?
C53 H53 0.9300 . ?
C53 C54 1.364(7) . ?
C9 H9 0.9300 . ?
C9 C8 1.395(6) . ?
C18 C17 1.403(5) . ?
C18 C19 1.500(5) . ?
C8 H8 0.9300 . ?
C8 C6 1.418(5) . ?
C17 H17 0.9300 . ?
C17 C16 1.370(6) . ?
C32 C31 1.514(6) . ?
C32 C33 1.400(6) . ?
C32 C37 1.392(7) . ?
C6 C5 1.416(6) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C54 H54 0.9300 . ?
C54 C55 1.390(7) . ?
C39 H39 0.9300 . ?
C39 C40 1.381(5) . ?
C56 H56 0.9300 . ?
C56 C55 1.369(6) . ?
C31 H31 0.9800 . ?
C49 H49 0.9300 . ?
C49 C48 1.373(6) . ?
C40 H40 0.9300 . ?
C40 C41 1.363(7) . ?
C16 H16 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.413(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C47 H47 0.9300 . ?
C47 C48 1.399(6) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C4 H4 0.9300 . ?
C4 C5 1.362(6) . ?
C48 H48 0.9300 . ?
C33 H33 0.9300 . ?
C33 C34 1.448(10) . ?
C55 H55 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C43 H43 0.9300 . ?
C43 C42 1.394(6) . ?
C37 H37 0.9300 . ?
C37 C36 1.392(7) . ?
C5 H5 0.9300 . ?
C41 H41 0.9300 . ?
C41 C42 1.388(7) . ?
C42 H42 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C36 H36 0.9300 . ?
C36 C35 1.332(13) . ?
C35 H35 0.9300 . ?
C35 C34 1.370(14) . ?
C34 H34 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
Cl1 Ni1 Cl2 127.09(5) . . ?
N2 Ni1 Cl2 108.38(8) . . ?
N2 Ni1 Cl1 113.94(8) . . ?
N2 Ni1 N1 82.31(10) . . ?
N1 Ni1 Cl2 105.06(8) . . ?
N1 Ni1 Cl1 110.60(8) . . ?
C12 N2 Ni1 111.9(2) . . ?
C12 N2 C13 120.6(3) . . ?
C13 N2 Ni1 127.3(2) . . ?
C1 N1 Ni1 110.8(2) . . ?
C1 N1 C21 120.4(3) . . ?
C21 N1 Ni1 128.8(2) . . ?
N2 C12 C11 134.8(3) . . ?
N2 C12 C1 117.8(3) . . ?
C11 C12 C1 107.3(3) . . ?
C50 C45 C44 123.9(3) . . ?
C50 C45 C46 117.6(3) . . ?
C46 C45 C44 118.5(3) . . ?
C10 C11 C12 135.4(3) . . ?
C10 C11 C7 119.0(3) . . ?
C7 C11 C12 105.6(3) . . ?
N1 C1 C12 116.9(3) . . ?
N1 C1 C2 135.7(3) . . ?
C2 C1 C12 107.4(3) . . ?
C24 C25 H25 118.6 . . ?
C26 C25 H25 118.6 . . ?
C26 C25 C24 122.9(3) . . ?
C21 C22 C44 120.8(3) . . ?
C23 C22 C21 117.0(3) . . ?
C23 C22 C44 122.1(3) . . ?
C52 C51 C44 122.7(3) . . ?
C56 C51 C44 119.0(3) . . ?
C56 C51 C52 118.2(3) . . ?
C14 C13 N2 119.8(3) . . ?
C14 C13 C18 122.4(3) . . ?
C18 C13 N2 117.8(3) . . ?
C39 C38 C31 118.3(3) . . ?
C43 C38 C39 117.6(4) . . ?
C43 C38 C31 124.0(4) . . ?
C13 C14 C20 120.8(3) . . ?
C15 C14 C13 118.0(3) . . ?
C15 C14 C20 121.1(3) . . ?
C7 C2 C1 105.4(3) . . ?
C3 C2 C1 135.1(3) . . ?
C3 C2 C7 119.5(3) . . ?
C25 C24 C27 122.2(3) . . ?
C23 C24 C25 117.3(3) . . ?
C23 C24 C27 120.5(3) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 C11 118.4(4) . . ?
C9 C10 H10 120.8 . . ?
C11 C7 C2 114.2(3) . . ?
C6 C7 C11 123.1(3) . . ?
C6 C7 C2 122.7(3) . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.7(4) . . ?
C16 C15 H15 119.7 . . ?
C22 C21 N1 117.4(3) . . ?
C22 C21 C26 122.5(3) . . ?
C26 C21 N1 120.1(3) . . ?
C45 C44 C51 112.2(3) . . ?
C45 C44 H44 105.2 . . ?
C22 C44 C45 114.7(3) . . ?
C22 C44 C51 113.2(3) . . ?
C22 C44 H44 105.2 . . ?
C51 C44 H44 105.2 . . ?
C25 C26 C21 117.5(3) . . ?
C25 C26 C31 120.6(3) . . ?
C21 C26 C31 121.9(3) . . ?
C22 C23 H23 118.6 . . ?
C24 C23 C22 122.7(3) . . ?
C24 C23 H23 118.6 . . ?
C51 C52 H52 119.9 . . ?
C51 C52 C53 120.2(4) . . ?
C53 C52 H52 119.9 . . ?
C45 C50 H50 119.4 . . ?
C45 C50 C49 121.2(3) . . ?
C49 C50 H50 119.4 . . ?
C24 C27 C30 111.1(3) . . ?
C28 C27 C24 111.3(3) . . ?
C28 C27 C29 111.9(4) . . ?
C28 C27 C30 106.7(4) . . ?
C29 C27 C24 108.5(3) . . ?
C29 C27 C30 107.2(4) . . ?
C45 C46 H46 119.3 . . ?
C47 C46 C45 121.3(3) . . ?
C47 C46 H46 119.3 . . ?
C52 C53 H53 119.7 . . ?
C54 C53 C52 120.7(4) . . ?
C54 C53 H53 119.7 . . ?
C10 C9 H9 118.4 . . ?
C10 C9 C8 123.2(4) . . ?
C8 C9 H9 118.4 . . ?
C13 C18 C17 117.4(3) . . ?
C13 C18 C19 121.6(3) . . ?
C17 C18 C19 121.0(3) . . ?
C9 C8 H8 120.2 . . ?
C9 C8 C6 119.6(3) . . ?
C6 C8 H8 120.2 . . ?
C18 C17 H17 119.4 . . ?
C16 C17 C18 121.2(4) . . ?
C16 C17 H17 119.4 . . ?
C33 C32 C31 118.7(5) . . ?
C37 C32 C31 122.3(4) . . ?
C37 C32 C33 119.0(5) . . ?
C7 C6 C8 116.6(4) . . ?
C7 C6 C5 116.0(3) . . ?
C5 C6 C8 127.4(3) . . ?
C14 C20 H20A 109.5 . . ?
C14 C20 H20B 109.5 . . ?
C14 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C53 C54 H54 120.6 . . ?
C53 C54 C55 118.9(4) . . ?
C55 C54 H54 120.6 . . ?
C38 C39 H39 119.4 . . ?
C40 C39 C38 121.2(4) . . ?
C40 C39 H39 119.4 . . ?
C51 C56 H56 119.1 . . ?
C55 C56 C51 121.9(4) . . ?
C55 C56 H56 119.1 . . ?
C38 C31 H31 106.1 . . ?
C26 C31 C38 111.3(3) . . ?
C26 C31 H31 106.1 . . ?
C32 C31 C38 113.3(3) . . ?
C32 C31 C26 113.1(3) . . ?
C32 C31 H31 106.1 . . ?
C50 C49 H49 119.8 . . ?
C48 C49 C50 120.5(4) . . ?
C48 C49 H49 119.8 . . ?
C39 C40 H40 119.7 . . ?
C41 C40 C39 120.7(4) . . ?
C41 C40 H40 119.7 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.3(4) . . ?
C17 C16 H16 119.8 . . ?
C2 C3 H3 120.9 . . ?
C2 C3 C4 118.1(4) . . ?
C4 C3 H3 120.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C46 C47 H47 120.1 . . ?
C46 C47 C48 119.9(4) . . ?
C48 C47 H47 120.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C3 C4 H4 118.6 . . ?
C5 C4 C3 122.8(4) . . ?
C5 C4 H4 118.6 . . ?
C49 C48 C47 119.5(4) . . ?
C49 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
C32 C33 H33 121.7 . . ?
C32 C33 C34 116.5(7) . . ?
C34 C33 H33 121.7 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 C54 120.1(4) . . ?
C56 C55 H55 120.0 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C38 C43 H43 119.6 . . ?
C38 C43 C42 120.9(4) . . ?
C42 C43 H43 119.6 . . ?
C32 C37 H37 119.5 . . ?
C36 C37 C32 121.1(6) . . ?
C36 C37 H37 119.5 . . ?
C6 C5 H5 119.5 . . ?
C4 C5 C6 120.9(4) . . ?
C4 C5 H5 119.5 . . ?
C40 C41 H41 120.5 . . ?
C40 C41 C42 119.0(4) . . ?
C42 C41 H41 120.5 . . ?
C43 C42 H42 119.7 . . ?
C41 C42 C43 120.6(4) . . ?
C41 C42 H42 119.7 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C37 C36 H36 118.9 . . ?
C35 C36 C37 122.2(9) . . ?
C35 C36 H36 118.9 . . ?
C36 C35 H35 120.9 . . ?
C36 C35 C34 118.2(7) . . ?
C34 C35 H35 120.9 . . ?
C33 C34 H34 118.5 . . ?
C35 C34 C33 122.9(7) . . ?
C35 C34 H34 118.5 . . ?

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 -177.3(3) . . . . ?
Ni1 N2 C12 C1 1.2(3) . . . . ?
Ni1 N2 C13 C14 -86.3(3) . . . . ?
Ni1 N2 C13 C18 92.7(3) . . . . ?
Ni1 N1 C1 C12 -5.1(3) . . . . ?
Ni1 N1 C1 C2 175.5(3) . . . . ?
Ni1 N1 C21 C22 87.8(3) . . . . ?
Ni1 N1 C21 C26 -89.1(3) . . . . ?
N2 C12 C11 C10 -5.0(6) . . . . ?
N2 C12 C11 C7 177.3(3) . . . . ?
N2 C12 C1 N1 2.8(4) . . . . ?
N2 C12 C1 C2 -177.6(3) . . . . ?
N2 C13 C14 C15 178.8(3) . . . . ?
N2 C13 C14 C20 -2.4(5) . . . . ?
N2 C13 C18 C17 -178.4(3) . . . . ?
N2 C13 C18 C19 2.1(5) . . . . ?
N1 C1 C2 C7 178.7(3) . . . . ?
N1 C1 C2 C3 -3.0(7) . . . . ?
N1 C21 C26 C25 178.7(3) . . . . ?
N1 C21 C26 C31 -2.0(5) . . . . ?
C12 N2 C13 C14 99.0(4) . . . . ?
C12 N2 C13 C18 -82.0(4) . . . . ?
C12 C11 C10 C9 -179.4(3) . . . . ?
C12 C11 C7 C2 0.9(4) . . . . ?
C12 C11 C7 C6 -178.6(3) . . . . ?
C12 C1 C2 C7 -0.8(3) . . . . ?
C12 C1 C2 C3 177.5(4) . . . . ?
C45 C50 C49 C48 0.5(6) . . . . ?
C45 C46 C47 C48 -0.5(7) . . . . ?
C11 C12 C1 N1 -178.3(3) . . . . ?
C11 C12 C1 C2 1.3(3) . . . . ?
C11 C10 C9 C8 -1.5(6) . . . . ?
C11 C7 C6 C8 -1.2(5) . . . . ?
C11 C7 C6 C5 179.0(3) . . . . ?
C1 N1 C21 C22 -90.6(4) . . . . ?
C1 N1 C21 C26 92.5(4) . . . . ?
C1 C12 C11 C10 176.4(4) . . . . ?
C1 C12 C11 C7 -1.4(3) . . . . ?
C1 C2 C7 C11 -0.1(4) . . . . ?
C1 C2 C7 C6 179.4(3) . . . . ?
C1 C2 C3 C4 -179.9(4) . . . . ?
C25 C24 C23 C22 -1.8(5) . . . . ?
C25 C24 C27 C28 -122.5(4) . . . . ?
C25 C24 C27 C29 113.9(4) . . . . ?
C25 C24 C27 C30 -3.7(5) . . . . ?
C25 C26 C31 C38 -35.0(5) . . . . ?
C25 C26 C31 C32 93.9(4) . . . . ?
C22 C21 C26 C25 2.0(5) . . . . ?
C22 C21 C26 C31 -178.7(3) . . . . ?
C51 C52 C53 C54 0.0(6) . . . . ?
C51 C56 C55 C54 -0.7(8) . . . . ?
C13 N2 C12 C11 -1.9(5) . . . . ?
C13 N2 C12 C1 176.6(3) . . . . ?
C13 C14 C15 C16 -0.1(6) . . . . ?
C13 C18 C17 C16 -0.7(6) . . . . ?
C38 C39 C40 C41 -1.0(6) . . . . ?
C38 C43 C42 C41 -2.2(8) . . . . ?
C14 C13 C18 C17 0.5(5) . . . . ?
C14 C13 C18 C19 -179.0(4) . . . . ?
C14 C15 C16 C17 0.0(7) . . . . ?
C2 C7 C6 C8 179.4(3) . . . . ?
C2 C7 C6 C5 -0.4(5) . . . . ?
C2 C3 C4 C5 2.6(7) . . . . ?
C24 C25 C26 C21 -1.4(5) . . . . ?
C24 C25 C26 C31 179.3(3) . . . . ?
C10 C11 C7 C2 -177.3(3) . . . . ?
C10 C11 C7 C6 3.2(5) . . . . ?
C10 C9 C8 C6 3.5(6) . . . . ?
C7 C11 C10 C9 -1.9(5) . . . . ?
C7 C2 C3 C4 -1.8(6) . . . . ?
C7 C6 C5 C4 1.2(6) . . . . ?
C21 N1 C1 C12 173.6(3) . . . . ?
C21 N1 C1 C2 -5.9(5) . . . . ?
C21 C22 C44 C45 74.9(4) . . . . ?
C21 C22 C44 C51 -154.6(3) . . . . ?
C21 C22 C23 C24 2.3(5) . . . . ?
C21 C26 C31 C38 145.7(3) . . . . ?
C21 C26 C31 C32 -85.4(4) . . . . ?
C44 C45 C50 C49 178.3(3) . . . . ?
C44 C45 C46 C47 -178.4(4) . . . . ?
C44 C22 C21 N1 -2.7(4) . . . . ?
C44 C22 C21 C26 174.1(3) . . . . ?
C44 C22 C23 C24 -174.1(3) . . . . ?
C44 C51 C52 C53 178.5(3) . . . . ?
C44 C51 C56 C55 -178.1(4) . . . . ?
C26 C25 C24 C23 1.3(5) . . . . ?
C26 C25 C24 C27 -176.4(3) . . . . ?
C23 C22 C21 N1 -179.2(3) . . . . ?
C23 C22 C21 C26 -2.4(5) . . . . ?
C23 C22 C44 C45 -108.8(3) . . . . ?
C23 C22 C44 C51 21.7(4) . . . . ?
C23 C24 C27 C28 59.9(5) . . . . ?
C23 C24 C27 C29 -63.7(5) . . . . ?
C23 C24 C27 C30 178.7(4) . . . . ?
C52 C51 C44 C45 30.5(5) . . . . ?
C52 C51 C44 C22 -101.2(4) . . . . ?
C52 C51 C56 C55 2.6(7) . . . . ?
C52 C53 C54 C55 1.8(7) . . . . ?
C50 C45 C44 C22 39.8(4) . . . . ?
C50 C45 C44 C51 -91.2(4) . . . . ?
C50 C45 C46 C47 0.5(6) . . . . ?
C50 C49 C48 C47 -0.5(7) . . . . ?
C27 C24 C23 C22 176.0(3) . . . . ?
C46 C45 C44 C22 -141.4(3) . . . . ?
C46 C45 C44 C51 87.6(4) . . . . ?
C46 C45 C50 C49 -0.5(5) . . . . ?
C46 C47 C48 C49 0.5(8) . . . . ?
C53 C54 C55 C56 -1.5(8) . . . . ?
C9 C8 C6 C7 -2.1(5) . . . . ?
C9 C8 C6 C5 177.7(4) . . . . ?
C18 C13 C14 C15 -0.1(5) . . . . ?
C18 C13 C14 C20 178.7(3) . . . . ?
C18 C17 C16 C15 0.4(7) . . . . ?
C8 C6 C5 C4 -178.6(4) . . . . ?
C32 C33 C34 C35 -2.3(9) . . . . ?
C32 C37 C36 C35 0.9(9) . . . . ?
C20 C14 C15 C16 -178.9(4) . . . . ?
C39 C38 C31 C26 -75.9(4) . . . . ?
C39 C38 C31 C32 155.2(3) . . . . ?
C39 C38 C43 C42 3.4(6) . . . . ?
C39 C40 C41 C42 2.2(7) . . . . ?
C56 C51 C44 C45 -148.7(3) . . . . ?
C56 C51 C44 C22 79.5(4) . . . . ?
C56 C51 C52 C53 -2.2(6) . . . . ?
C31 C38 C39 C40 -179.7(4) . . . . ?
C31 C38 C43 C42 -178.9(4) . . . . ?
C31 C32 C33 C34 -179.6(4) . . . . ?
C31 C32 C37 C36 -179.8(4) . . . . ?
C40 C41 C42 C43 -0.7(8) . . . . ?
C3 C2 C7 C11 -178.7(3) . . . . ?
C3 C2 C7 C6 0.8(5) . . . . ?
C3 C4 C5 C6 -2.3(7) . . . . ?
C19 C18 C17 C16 178.9(4) . . . . ?
C33 C32 C31 C38 -103.5(4) . . . . ?
C33 C32 C31 C26 128.6(4) . . . . ?
C33 C32 C37 C36 0.4(7) . . . . ?
C43 C38 C39 C40 -1.9(6) . . . . ?
C43 C38 C31 C26 106.4(4) . . . . ?
C43 C38 C31 C32 -22.5(5) . . . . ?
C37 C32 C31 C38 76.8(5) . . . . ?
C37 C32 C31 C26 -51.2(5) . . . . ?
C37 C32 C33 C34 0.2(6) . . . . ?
C37 C36 C35 C34 -2.9(11) . . . . ?
C36 C35 C34 C33 3.6(12) . . . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_details          
;
;
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 0.000 0.000 -0.001 1893 737 ' '
2 0.667 0.333 0.232 1890 736 ' '
3 0.333 0.667 0.566 1890 736 ' '

#==END
####################################################################### 
# 
# 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_Ni2
_database_code_depnum_ccdc_archive 'CCDC 1553631'
_audit_update_record             
;
2017-06-01 deposited with the CCDC.
2017-09-29 downloaded from the CCDC.
;
_audit_creation_date             2017-02-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H52 Br2 N2 Ni'
_chemical_formula_sum            'C58 H52 Br2 N2 Ni'
_chemical_formula_weight         995.54
_chemical_absolute_configuration ?
_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'
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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.452(2)
_cell_length_b                   19.191(4)
_cell_length_c                   12.944(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.09(3)
_cell_angle_gamma                90
_cell_volume                     2595.8(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8121
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4839
_cell_measurement_theta_min      1.5731
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.950
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8162
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.447
_exptl_crystal_size_mid          0.435
_exptl_crystal_size_min          0.211
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27884
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.528
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_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: 180.0000
	             XTD: 45.1053
	          2theta: -19.8610
scan:
	Number of images: 342
	           Slice: -110.0000 - 61.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 45.1053
	          2theta: -19.8610
scan:
	Number of images: 280
	           Slice: -79.0000 - 61.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 45.1053
	          2theta: -19.8610
;
_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_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.928
_reflns_Friedel_fraction_full    0.983
_reflns_Friedel_fraction_max     0.981
_reflns_number_gt                10956
_reflns_number_total             11768
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       '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         0.449
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 
;
 Flack x determined using 4374 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.008(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     624
_refine_ls_number_reflns         11768
_refine_ls_number_restraints     148
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0446
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0602P)²+0.5730P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1166
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C29I-C27I = C27-C29 = C27-C30 = C28-C27 = C28I-C27I = C27I-C30I
 1.54 with sigma of 0.01
 C29I-C30I
 2.5 with sigma of 0.02
 C28I-C29I
 2.5 with sigma of 0.02
 C28I-C30I
 2.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C27 \\sim C28 \\sim C30 \\sim C29 \\sim C27I \\sim C28I \\sim C29I \\sim C30I:
within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
C58I \\sim C58: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04
Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(C27I) \\sim Ueq, Uanis(C28I) \\sim Ueq, Uanis(C29I) \\sim Ueq,
Uanis(C30I) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C58I) \\sim Ueq, Uanis(C58) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Sof(C27I)=Sof(C28I)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29I)=Sof(H29D)=
 Sof(H29E)=Sof(H29F)=Sof(C30I)=Sof(H30D)=Sof(H30E)=Sof(H30F)=1-FVAR(1)
 Sof(C27)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C30)=Sof(H30A)=Sof(H30B)=
 Sof(H30C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=FVAR(1)
 Sof(H19C)=Sof(H19D)=Sof(C58I)=Sof(H58D)=Sof(H58E)=Sof(H58F)=1-FVAR(2)
 Sof(H19A)=Sof(H19B)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C31(H31), C44(H44)
5.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C19(H19A,H19B), C19(H19C,H19D)
5.c Aromatic/amide H refined with riding coordinates:
 C36(H36), C4(H4), C25(H25), C33(H33), C39(H39), C23(H23), C3(H3), C10(H10),
 C43(H43), C50(H50), C37(H37), C8(H8), C40(H40), C53(H53), C17(H17), C5(H5),
 C56(H56), C49(H49), C35(H35), C55(H55), C54(H54), C47(H47), C42(H42), C16(H16),
  C15(H15), C9(H9), C46(H46), C48(H48), C41(H41), C34(H34), C52(H52)
5.d Idealised Me refined as rotating group:
 C57(H57A,H57B,H57C), C28(H28A,H28B,H28C), C58(H58A,H58B,H58C), C30(H30A,H30B,
 H30C), C29(H29A,H29B,H29C), C28I(H28D,H28E,H28F), C29I(H29D,H29E,H29F),
 C30I(H30D,H30E,H30F), C58I(H58D,H58E,H58F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Ni1 Ni -0.51732(5) -0.04568(3) -0.72251(4) 0.02742(14) Uani 1 1 d . . . . .
Br2 Br -0.42213(5) 0.04251(4) -0.81871(5) 0.0570(2) Uani 1 1 d . . . . .
Br1 Br -0.43267(6) -0.15798(3) -0.70591(7) 0.0603(2) Uani 1 1 d . . . . .
N1 N -0.7104(3) -0.0484(2) -0.7476(3) 0.0202(6) Uani 1 1 d . . . . .
C31 C -0.7836(4) -0.1937(2) -0.7744(3) 0.0243(9) Uani 1 1 d . . . . .
H31 H -0.6956 -0.1834 -0.7518 0.029 Uiso 1 1 calc R . . . .
N2 N -0.5681(4) -0.0066(2) -0.5819(3) 0.0243(8) Uani 1 1 d . . . . .
C36 C -1.0677(6) -0.1891(3) -0.5923(5) 0.0424(13) Uani 1 1 d . . . . .
H36 H -1.1566 -0.1895 -0.5958 0.051 Uiso 1 1 calc R . . . .
C26 C -0.8112(4) -0.0158(2) -0.9126(3) 0.0224(8) Uani 1 1 d . . . . .
C4 C -1.1329(5) -0.0118(3) -0.6384(4) 0.0327(11) Uani 1 1 d . . . . .
H4 H -1.2112 -0.0197 -0.6717 0.039 Uiso 1 1 calc R . . . .
C1 C -0.7701(4) -0.0271(2) -0.6663(3) 0.0201(8) Uani 1 1 d . . . . .
C7 C -0.9035(4) 0.0103(2) -0.5390(3) 0.0249(9) Uani 1 1 d . . . . .
C21 C -0.7833(4) -0.0674(2) -0.8388(3) 0.0190(8) Uani 1 1 d . . . . .
C51 C -0.7364(4) 0.0951(2) -0.9994(3) 0.0252(9) Uani 1 1 d . . . . .
C25 C -0.8854(4) -0.0353(2) -0.9993(3) 0.0273(9) Uani 1 1 d . . . . .
H25 H -0.9055 -0.0016 -1.0487 0.033 Uiso 1 1 calc R . . . .
C33 C -0.8027(6) -0.1888(3) -0.5823(4) 0.0335(11) Uani 1 1 d . . . . .
H33 H -0.7138 -0.1889 -0.5777 0.040 Uiso 1 1 calc R . . . .
C39 C -0.8799(5) -0.3121(3) -0.8274(4) 0.0305(10) Uani 1 1 d . . . . .
H39 H -0.9517 -0.3028 -0.7884 0.037 Uiso 1 1 calc R . . . .
C11 C -0.7780(4) 0.0199(3) -0.4969(4) 0.0293(10) Uani 1 1 d . . . . .
C12 C -0.6909(4) -0.0036(2) -0.5749(3) 0.0233(9) Uani 1 1 d . . . . .
C38 C -0.7797(5) -0.2645(2) -0.8271(4) 0.0259(9) Uani 1 1 d . . . . .
C23 C -0.8961(5) -0.1529(3) -0.9400(4) 0.0308(10) Uani 1 1 d . . . . .
H23 H -0.9242 -0.1985 -0.9492 0.037 Uiso 1 1 calc R . . . .
C3 C -1.0193(4) -0.0284(2) -0.6911(4) 0.0246(9) Uani 1 1 d . . . . .
H3 H -1.0224 -0.0464 -0.7578 0.029 Uiso 1 1 calc R . . . .
C6 C -1.0142(4) 0.0278(3) -0.4866(4) 0.0302(10) Uani 1 1 d . . . . .
C45 C -0.8569(5) 0.0998(2) -0.8305(4) 0.0263(9) Uani 1 1 d . . . . .
C18 C -0.4480(5) -0.0289(3) -0.4214(4) 0.0329(11) Uani 1 1 d . . . . .
C10 C -0.7652(5) 0.0488(3) -0.3991(4) 0.0395(12) Uani 1 1 d . . . . .
H10 H -0.6847 0.0560 -0.3691 0.047 Uiso 1 1 calc R . . . .
C22 C -0.8216(4) -0.1367(2) -0.8528(3) 0.0224(8) Uani 1 1 d . . . . .
C43 C -0.6720(5) -0.2816(3) -0.8839(4) 0.0347(11) Uani 1 1 d . . . . .
H43 H -0.6019 -0.2518 -0.8833 0.042 Uiso 1 1 calc R . . . .
C50 C -0.9882(5) 0.1006(3) -0.8480(4) 0.0333(10) Uani 1 1 d . . . . .
H50 H -1.0226 0.0769 -0.9048 0.040 Uiso 1 1 calc R . . . .
C37 C -0.9974(5) -0.1923(3) -0.6826(4) 0.0331(11) Uani 1 1 d . . . . .
H37 H -1.0399 -0.1944 -0.7463 0.040 Uiso 1 1 calc R . . . .
C44 C -0.7663(4) 0.0588(2) -0.8980(3) 0.0227(8) Uani 1 1 d . . . . .
H44 H -0.6851 0.0560 -0.8592 0.027 Uiso 1 1 calc R . . . .
C8 C -0.9983(5) 0.0571(4) -0.3875(4) 0.0441(14) Uani 1 1 d . . . . .
H8 H -1.0694 0.0697 -0.3496 0.053 Uiso 1 1 calc R . . . .
C14 C -0.4616(5) 0.0900(3) -0.4915(4) 0.0347(11) Uani 1 1 d . . . . .
C24 C -0.9301(5) -0.1026(2) -1.0143(4) 0.0315(11) Uani 1 1 d . . . . .
C32 C -0.8632(5) -0.1922(2) -0.6784(4) 0.0261(9) Uani 1 1 d . . . . .
C2 C -0.9043(4) -0.0171(2) -0.6405(3) 0.0219(8) Uani 1 1 d . . . . .
C40 C -0.8754(6) -0.3732(3) -0.8847(4) 0.0382(12) Uani 1 1 d . . . . .
H40 H -0.9440 -0.4041 -0.8839 0.046 Uiso 1 1 calc R . . . .
C20 C -0.5054(7) 0.1405(4) -0.5739(6) 0.0542(16) Uani 1 1 d . . . . .
H20A H -0.5357 0.1142 -0.6334 0.065 Uiso 1 1 calc R . . . .
H20B H -0.5775 0.1667 -0.5480 0.065 Uiso 1 1 calc R . . . .
C53 C -0.6133(6) 0.0966(4) -1.1566(4) 0.0454(14) Uani 1 1 d . . . . .
H53 H -0.5564 0.0747 -1.2005 0.055 Uiso 1 1 calc R . . . .
C17 C -0.3784(5) -0.0013(4) -0.3369(4) 0.0484(16) Uani 1 1 d . . . . .
H17 H -0.3500 -0.0313 -0.2849 0.058 Uiso 1 1 calc R . . . .
C5 C -1.1325(4) 0.0151(3) -0.5412(4) 0.0326(11) Uani 1 1 d . . . . .
H5 H -1.2096 0.0254 -0.5099 0.039 Uiso 1 1 calc R . . . .
C56 C -0.7844(6) 0.1598(3) -1.0263(4) 0.0389(12) Uani 1 1 d . . . . .
H56 H -0.8430 0.1818 -0.9840 0.047 Uiso 1 1 calc R . . . .
C13 C -0.4891(4) 0.0189(3) -0.4965(4) 0.0274(10) Uani 1 1 d . . . . .
C49 C -1.0690(6) 0.1357(3) -0.7826(5) 0.0447(14) Uani 1 1 d . . . . .
H49 H -1.1567 0.1360 -0.7964 0.054 Uiso 1 1 calc R . . . .
C35 C -1.0050(7) -0.1853(3) -0.4979(5) 0.0505(16) Uani 1 1 d . . . . .
H35 H -1.0520 -0.1830 -0.4377 0.061 Uiso 1 1 calc R . . . .
C55 C -0.7451(8) 0.1924(3) -1.1169(5) 0.0547(17) Uani 1 1 d . . . . .
H55 H -0.7766 0.2365 -1.1334 0.066 Uiso 1 1 calc R . . . .
C54 C -0.6617(6) 0.1610(4) -1.1814(4) 0.0457(14) Uani 1 1 d . . . . .
H54 H -0.6375 0.1831 -1.2419 0.055 Uiso 1 1 calc R . . . .
C47 C -0.8900(7) 0.1706(3) -0.6787(5) 0.0490(15) Uani 1 1 d . . . . .
H47 H -0.8568 0.1938 -0.6211 0.059 Uiso 1 1 calc R . . . .
C42 C -0.6682(6) -0.3429(3) -0.9416(4) 0.0438(13) Uani 1 1 d . . . . .
H42 H -0.5958 -0.3530 -0.9796 0.053 Uiso 1 1 calc R . . . .
C16 C -0.3507(5) 0.0690(4) -0.3283(4) 0.0471(16) Uani 1 1 d . . . . .
H16 H -0.3046 0.0858 -0.2714 0.057 Uiso 1 1 calc R . . . .
C15 C -0.3921(5) 0.1135(3) -0.4050(5) 0.0427(14) Uani 1 1 d . . . . .
H15 H -0.3733 0.1607 -0.3991 0.051 Uiso 1 1 calc R . . . .
C9 C -0.8761(6) 0.0669(4) -0.3466(5) 0.0510(17) Uani 1 1 d . . . . .
H9 H -0.8675 0.0865 -0.2811 0.061 Uiso 1 1 calc R . . . .
C46 C -0.8065(6) 0.1364(3) -0.7452(4) 0.0355(11) Uani 1 1 d . . . . .
H46 H -0.7186 0.1379 -0.7330 0.043 Uiso 1 1 calc R . . . .
C48 C -1.0202(7) 0.1705(3) -0.6968(5) 0.0512(16) Uani 1 1 d . . . . .
H48 H -1.0745 0.1935 -0.6521 0.061 Uiso 1 1 calc R . . . .
C19 C -0.4792(7) -0.1054(3) -0.4272(5) 0.0509(15) Uani 1 1 d . . . . .
H19A H -0.5143 -0.1159 -0.4953 0.061 Uiso 0.68(2) 1 calc R . P A 1
H19B H -0.5441 -0.1161 -0.3771 0.061 Uiso 0.68(2) 1 calc R . P A 1
H19C H -0.4072 -0.1323 -0.4008 0.061 Uiso 0.32(2) 1 calc R . P A 2
H19D H -0.4949 -0.1186 -0.4986 0.061 Uiso 0.32(2) 1 calc R . P A 2
C41 C -0.7684(6) -0.3885(3) -0.9434(5) 0.0426(13) Uani 1 1 d . . . . .
H41 H -0.7655 -0.4289 -0.9829 0.051 Uiso 1 1 calc R . . . .
C34 C -0.8739(7) -0.1851(3) -0.4920(4) 0.0488(15) Uani 1 1 d . . . . .
H34 H -0.8323 -0.1825 -0.4280 0.059 Uiso 1 1 calc R . . . .
C57 C -0.4060(13) 0.1911(6) -0.6087(10) 0.110(4) Uani 1 1 d . . . . .
H57A H -0.3344 0.1660 -0.6354 0.165 Uiso 1 1 calc GR . . . .
H57B H -0.3781 0.2192 -0.5513 0.165 Uiso 1 1 calc GR . . . .
H57C H -0.4418 0.2205 -0.6619 0.165 Uiso 1 1 calc GR . . . .
C52 C -0.6494(5) 0.0639(3) -1.0657(4) 0.0349(11) Uani 1 1 d . . . . .
H52 H -0.6151 0.0206 -1.0488 0.042 Uiso 1 1 calc R . . . .
C27 C -0.9960(12) -0.1233(6) -1.1168(11) 0.041(3) Uani 0.604(14) 1 d D U P B 1
C28 C -1.0738(13) -0.1906(6) -1.1024(10) 0.052(3) Uani 0.604(14) 1 d D U P B 1
H28A H -1.0170 -0.2281 -1.0843 0.078 Uiso 0.604(14) 1 calc GR . P B 1
H28B H -1.1187 -0.2017 -1.1657 0.078 Uiso 0.604(14) 1 calc GR . P B 1
H28C H -1.1342 -0.1840 -1.0484 0.078 Uiso 0.604(14) 1 calc GR . P B 1
C58 C -0.3595(12) -0.1524(7) -0.4059(11) 0.074(4) Uani 0.68(2) 1 d . U P A 1
H58A H -0.2871 -0.1335 -0.4408 0.110 Uiso 0.68(2) 1 calc GR . P A 1
H58B H -0.3764 -0.1987 -0.4310 0.110 Uiso 0.68(2) 1 calc GR . P A 1
H58C H -0.3415 -0.1541 -0.3330 0.110 Uiso 0.68(2) 1 calc GR . P A 1
C30 C -1.0958(19) -0.0669(8) -1.1468(18) 0.087(6) Uani 0.604(14) 1 d D U P B 1
H30A H -1.1510 -0.0587 -1.0896 0.130 Uiso 0.604(14) 1 calc GR . P B 1
H30B H -1.1458 -0.0825 -1.2053 0.130 Uiso 0.604(14) 1 calc GR . P B 1
H30C H -1.0526 -0.0244 -1.1640 0.130 Uiso 0.604(14) 1 calc GR . P B 1
C29 C -0.8978(16) -0.1355(11) -1.2007(10) 0.099(6) Uani 0.604(14) 1 d D U P B 1
H29A H -0.8769 -0.0919 -1.2325 0.148 Uiso 0.604(14) 1 calc GR . P B 1
H29B H -0.9329 -0.1666 -1.2519 0.148 Uiso 0.604(14) 1 calc GR . P B 1
H29C H -0.8219 -0.1557 -1.1704 0.148 Uiso 0.604(14) 1 calc GR . P B 1
C27I C -1.0363(19) -0.1209(9) -1.0960(16) 0.045(5) Uani 0.396(14) 1 d D U P B 2
C28I C -1.000(2) -0.1922(9) -1.1413(16) 0.065(6) Uani 0.396(14) 1 d D U P B 2
H28D H -0.9175 -0.1891 -1.1724 0.098 Uiso 0.396(14) 1 calc GR . P B 2
H28E H -1.0627 -0.2057 -1.1927 0.098 Uiso 0.396(14) 1 calc GR . P B 2
H28F H -0.9972 -0.2264 -1.0872 0.098 Uiso 0.396(14) 1 calc GR . P B 2
C29I C -1.1705(18) -0.1261(16) -1.0510(18) 0.114(10) Uani 0.396(14) 1 d D U P B
2
H29D H -1.1767 -0.1678 -1.0104 0.170 Uiso 0.396(14) 1 calc GR . P B 2
H29E H -1.2330 -0.1275 -1.1063 0.170 Uiso 0.396(14) 1 calc GR . P B 2
H29F H -1.1860 -0.0863 -1.0081 0.170 Uiso 0.396(14) 1 calc GR . P B 2
C30I C -1.028(3) -0.0669(11) -1.1837(17) 0.066(7) Uani 0.396(14) 1 d D U P B 2
H30D H -1.0521 -0.0218 -1.1581 0.099 Uiso 0.396(14) 1 calc GR . P B 2
H30E H -1.0857 -0.0800 -1.2392 0.099 Uiso 0.396(14) 1 calc GR . P B 2
H30F H -0.9425 -0.0651 -1.2086 0.099 Uiso 0.396(14) 1 calc GR . P B 2
C58I C -0.600(4) -0.121(2) -0.362(3) 0.109(13) Uani 0.32(2) 1 d . U P A 2
H58D H -0.5889 -0.1027 -0.2939 0.164 Uiso 0.32(2) 1 calc GR . P A 2
H58E H -0.6126 -0.1709 -0.3582 0.164 Uiso 0.32(2) 1 calc GR . P A 2
H58F H -0.6742 -0.1004 -0.3948 0.164 Uiso 0.32(2) 1 calc GR . P A 2


_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 Br2 2.3350(9) . ?
Ni1 Br1 2.3379(10) . ?
Ni1 N1 2.039(3) . ?
Ni1 N2 2.047(4) . ?
N1 C1 1.300(5) . ?
N1 C21 1.440(5) . ?
C31 H31 0.9800 . ?
C31 C38 1.522(6) . ?
C31 C22 1.540(6) . ?
C31 C32 1.508(7) . ?
N2 C12 1.290(6) . ?
N2 C13 1.452(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.393(7) . ?
C36 C35 1.377(10) . ?
C26 C21 1.403(6) . ?
C26 C25 1.403(6) . ?
C26 C44 1.516(6) . ?
C4 H4 0.9300 . ?
C4 C3 1.417(6) . ?
C4 C5 1.360(7) . ?
C1 C12 1.500(6) . ?
C1 C2 1.460(6) . ?
C7 C11 1.423(6) . ?
C7 C6 1.394(6) . ?
C7 C2 1.416(6) . ?
C21 C22 1.398(6) . ?
C51 C44 1.523(6) . ?
C51 C56 1.382(7) . ?
C51 C52 1.396(7) . ?
C25 H25 0.9300 . ?
C25 C24 1.386(6) . ?
C33 H33 0.9300 . ?
C33 C32 1.387(7) . ?
C33 C34 1.399(8) . ?
C39 H39 0.9300 . ?
C39 C38 1.389(7) . ?
C39 C40 1.389(7) . ?
C11 C12 1.445(6) . ?
C11 C10 1.386(7) . ?
C38 C43 1.396(7) . ?
C23 H23 0.9300 . ?
C23 C22 1.394(6) . ?
C23 C24 1.404(7) . ?
C3 H3 0.9300 . ?
C3 C2 1.375(6) . ?
C6 C8 1.408(7) . ?
C6 C5 1.433(7) . ?
C45 C50 1.387(7) . ?
C45 C44 1.521(6) . ?
C45 C46 1.401(7) . ?
C18 C17 1.406(7) . ?
C18 C13 1.397(7) . ?
C18 C19 1.504(9) . ?
C10 H10 0.9300 . ?
C10 C9 1.399(7) . ?
C43 H43 0.9300 . ?
C43 C42 1.394(8) . ?
C50 H50 0.9300 . ?
C50 C49 1.383(8) . ?
C37 H37 0.9300 . ?
C37 C32 1.403(7) . ?
C44 H44 0.9800 . ?
C8 H8 0.9300 . ?
C8 C9 1.386(8) . ?
C14 C20 1.506(9) . ?
C14 C13 1.397(7) . ?
C14 C15 1.398(7) . ?
C24 C27 1.536(14) . ?
C24 C27I 1.56(2) . ?
C40 H40 0.9300 . ?
C40 C41 1.394(9) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C57 1.497(12) . ?
C53 H53 0.9300 . ?
C53 C54 1.372(10) . ?
C53 C52 1.392(7) . ?
C17 H17 0.9300 . ?
C17 C16 1.382(10) . ?
C5 H5 0.9300 . ?
C56 H56 0.9300 . ?
C56 C55 1.398(8) . ?
C49 H49 0.9300 . ?
C49 C48 1.385(10) . ?
C35 H35 0.9300 . ?
C35 C34 1.370(10) . ?
C55 H55 0.9300 . ?
C55 C54 1.359(10) . ?
C54 H54 0.9300 . ?
C47 H47 0.9300 . ?
C47 C46 1.401(8) . ?
C47 C48 1.376(10) . ?
C42 H42 0.9300 . ?
C42 C41 1.364(9) . ?
C16 H16 0.9300 . ?
C16 C15 1.373(10) . ?
C15 H15 0.9300 . ?
C9 H9 0.9300 . ?
C46 H46 0.9300 . ?
C48 H48 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C19 H19D 0.9700 . ?
C19 C58 1.563(13) . ?
C19 C58I 1.56(4) . ?
C41 H41 0.9300 . ?
C34 H34 0.9300 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C52 H52 0.9300 . ?
C27 C28 1.539(11) . ?
C27 C30 1.548(12) . ?
C27 C29 1.526(12) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C27I C28I 1.539(13) . ?
C27I C29I 1.533(13) . ?
C27I C30I 1.542(13) . ?
C28I H28D 0.9600 . ?
C28I H28E 0.9600 . ?
C28I H28F 0.9600 . ?
C29I H29D 0.9600 . ?
C29I H29E 0.9600 . ?
C29I H29F 0.9600 . ?
C30I H30D 0.9600 . ?
C30I H30E 0.9600 . ?
C30I H30F 0.9600 . ?
C58I H58D 0.9600 . ?
C58I H58E 0.9600 . ?
C58I H58F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br2 Ni1 Br1 123.57(4) . . ?
N1 Ni1 Br2 111.37(11) . . ?
N1 Ni1 Br1 111.25(11) . . ?
N1 Ni1 N2 83.04(14) . . ?
N2 Ni1 Br2 109.20(12) . . ?
N2 Ni1 Br1 111.08(12) . . ?
C1 N1 Ni1 110.6(3) . . ?
C1 N1 C21 119.3(3) . . ?
C21 N1 Ni1 130.1(3) . . ?
C38 C31 H31 106.3 . . ?
C38 C31 C22 110.4(4) . . ?
C22 C31 H31 106.3 . . ?
C32 C31 H31 106.3 . . ?
C32 C31 C38 113.9(4) . . ?
C32 C31 C22 113.0(4) . . ?
C12 N2 Ni1 110.7(3) . . ?
C12 N2 C13 118.9(4) . . ?
C13 N2 Ni1 130.3(3) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C35 C36 C37 119.8(6) . . ?
C21 C26 C44 121.5(4) . . ?
C25 C26 C21 117.4(4) . . ?
C25 C26 C44 121.1(4) . . ?
C3 C4 H4 118.6 . . ?
C5 C4 H4 118.6 . . ?
C5 C4 C3 122.9(5) . . ?
N1 C1 C12 117.8(4) . . ?
N1 C1 C2 134.8(4) . . ?
C2 C1 C12 107.3(3) . . ?
C6 C7 C11 123.4(4) . . ?
C6 C7 C2 123.5(4) . . ?
C2 C7 C11 113.1(4) . . ?
C26 C21 N1 118.6(4) . . ?
C22 C21 N1 119.5(4) . . ?
C22 C21 C26 121.9(4) . . ?
C56 C51 C44 123.3(4) . . ?
C56 C51 C52 117.9(5) . . ?
C52 C51 C44 118.7(4) . . ?
C26 C25 H25 118.6 . . ?
C24 C25 C26 122.7(4) . . ?
C24 C25 H25 118.6 . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.7(6) . . ?
C34 C33 H33 119.7 . . ?
C38 C39 H39 119.2 . . ?
C40 C39 H39 119.2 . . ?
C40 C39 C38 121.6(5) . . ?
C7 C11 C12 106.3(4) . . ?
C10 C11 C7 118.3(4) . . ?
C10 C11 C12 135.4(5) . . ?
N2 C12 C1 117.8(4) . . ?
N2 C12 C11 134.8(4) . . ?
C11 C12 C1 107.4(4) . . ?
C39 C38 C31 124.2(5) . . ?
C39 C38 C43 117.3(5) . . ?
C43 C38 C31 118.4(4) . . ?
C22 C23 H23 118.9 . . ?
C22 C23 C24 122.1(4) . . ?
C24 C23 H23 118.9 . . ?
C4 C3 H3 121.0 . . ?
C2 C3 C4 117.9(4) . . ?
C2 C3 H3 121.0 . . ?
C7 C6 C8 117.1(4) . . ?
C7 C6 C5 115.8(4) . . ?
C8 C6 C5 127.1(4) . . ?
C50 C45 C44 122.4(4) . . ?
C50 C45 C46 118.7(5) . . ?
C46 C45 C44 118.9(4) . . ?
C17 C18 C19 121.0(5) . . ?
C13 C18 C17 116.2(5) . . ?
C13 C18 C19 122.8(5) . . ?
C11 C10 H10 120.8 . . ?
C11 C10 C9 118.5(5) . . ?
C9 C10 H10 120.8 . . ?
C21 C22 C31 121.3(4) . . ?
C23 C22 C31 120.6(4) . . ?
C23 C22 C21 118.1(4) . . ?
C38 C43 H43 119.6 . . ?
C42 C43 C38 120.8(5) . . ?
C42 C43 H43 119.6 . . ?
C45 C50 H50 119.4 . . ?
C49 C50 C45 121.2(5) . . ?
C49 C50 H50 119.4 . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C32 120.7(5) . . ?
C32 C37 H37 119.7 . . ?
C26 C44 C51 113.1(4) . . ?
C26 C44 C45 111.5(4) . . ?
C26 C44 H44 106.0 . . ?
C51 C44 H44 106.0 . . ?
C45 C44 C51 113.5(4) . . ?
C45 C44 H44 106.0 . . ?
C6 C8 H8 120.2 . . ?
C9 C8 C6 119.7(5) . . ?
C9 C8 H8 120.2 . . ?
C13 C14 C20 122.5(5) . . ?
C13 C14 C15 117.0(5) . . ?
C15 C14 C20 120.4(5) . . ?
C25 C24 C23 117.7(4) . . ?
C25 C24 C27 120.5(6) . . ?
C25 C24 C27I 122.7(7) . . ?
C23 C24 C27 121.1(6) . . ?
C23 C24 C27I 118.5(7) . . ?
C33 C32 C31 119.4(4) . . ?
C33 C32 C37 118.3(5) . . ?
C37 C32 C31 122.4(4) . . ?
C7 C2 C1 105.8(4) . . ?
C3 C2 C1 134.8(4) . . ?
C3 C2 C7 119.3(4) . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.3(5) . . ?
C41 C40 H40 119.9 . . ?
C14 C20 H20A 108.5 . . ?
C14 C20 H20B 108.5 . . ?
H20A C20 H20B 107.5 . . ?
C57 C20 C14 115.3(7) . . ?
C57 C20 H20A 108.5 . . ?
C57 C20 H20B 108.5 . . ?
C54 C53 H53 120.0 . . ?
C54 C53 C52 120.0(6) . . ?
C52 C53 H53 120.0 . . ?
C18 C17 H17 118.8 . . ?
C16 C17 C18 122.3(6) . . ?
C16 C17 H17 118.8 . . ?
C4 C5 C6 120.5(4) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C51 C56 H56 119.9 . . ?
C51 C56 C55 120.2(5) . . ?
C55 C56 H56 119.9 . . ?
C18 C13 N2 118.1(4) . . ?
C14 C13 N2 118.5(5) . . ?
C14 C13 C18 123.3(4) . . ?
C50 C49 H49 119.8 . . ?
C50 C49 C48 120.4(6) . . ?
C48 C49 H49 119.8 . . ?
C36 C35 H35 119.7 . . ?
C34 C35 C36 120.5(5) . . ?
C34 C35 H35 119.7 . . ?
C56 C55 H55 119.4 . . ?
C54 C55 C56 121.2(6) . . ?
C54 C55 H55 119.4 . . ?
C53 C54 H54 120.2 . . ?
C55 C54 C53 119.6(5) . . ?
C55 C54 H54 120.2 . . ?
C46 C47 H47 119.3 . . ?
C48 C47 H47 119.3 . . ?
C48 C47 C46 121.3(6) . . ?
C43 C42 H42 119.3 . . ?
C41 C42 C43 121.3(6) . . ?
C41 C42 H42 119.3 . . ?
C17 C16 H16 120.5 . . ?
C15 C16 C17 119.0(5) . . ?
C15 C16 H16 120.5 . . ?
C14 C15 H15 119.0 . . ?
C16 C15 C14 122.1(6) . . ?
C16 C15 H15 119.0 . . ?
C10 C9 H9 118.4 . . ?
C8 C9 C10 123.1(5) . . ?
C8 C9 H9 118.4 . . ?
C45 C46 H46 120.3 . . ?
C47 C46 C45 119.3(5) . . ?
C47 C46 H46 120.3 . . ?
C49 C48 H48 120.5 . . ?
C47 C48 C49 119.0(5) . . ?
C47 C48 H48 120.5 . . ?
C18 C19 H19A 109.1 . . ?
C18 C19 H19B 109.1 . . ?
C18 C19 H19C 109.7 . . ?
C18 C19 H19D 109.7 . . ?
C18 C19 C58 112.5(7) . . ?
C18 C19 C58I 110.0(16) . . ?
H19A C19 H19B 107.8 . . ?
H19C C19 H19D 108.2 . . ?
C58 C19 H19A 109.1 . . ?
C58 C19 H19B 109.1 . . ?
C58I C19 H19C 109.7 . . ?
C58I C19 H19D 109.7 . . ?
C40 C41 H41 120.7 . . ?
C42 C41 C40 118.7(5) . . ?
C42 C41 H41 120.7 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.1(6) . . ?
C35 C34 H34 120.0 . . ?
C20 C57 H57A 109.5 . . ?
C20 C57 H57B 109.5 . . ?
C20 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C51 C52 H52 119.5 . . ?
C53 C52 C51 121.1(5) . . ?
C53 C52 H52 119.5 . . ?
C24 C27 C28 110.0(9) . . ?
C24 C27 C30 108.9(10) . . ?
C28 C27 C30 105.2(12) . . ?
C29 C27 C24 111.0(10) . . ?
C29 C27 C28 108.8(12) . . ?
C29 C27 C30 112.9(16) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C19 C58 H58A 109.5 . . ?
C19 C58 H58B 109.5 . . ?
C19 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28I C27I C24 106.4(13) . . ?
C28I C27I C30I 107.5(15) . . ?
C29I C27I C24 113.7(15) . . ?
C29I C27I C28I 108.7(16) . . ?
C29I C27I C30I 112.7(16) . . ?
C30I C27I C24 107.5(14) . . ?
C27I C28I H28D 109.5 . . ?
C27I C28I H28E 109.5 . . ?
C27I C28I H28F 109.5 . . ?
H28D C28I H28E 109.5 . . ?
H28D C28I H28F 109.5 . . ?
H28E C28I H28F 109.5 . . ?
C27I C29I H29D 109.5 . . ?
C27I C29I H29E 109.5 . . ?
C27I C29I H29F 109.5 . . ?
H29D C29I H29E 109.5 . . ?
H29D C29I H29F 109.5 . . ?
H29E C29I H29F 109.5 . . ?
C27I C30I H30D 109.5 . . ?
C27I C30I H30E 109.5 . . ?
C27I C30I H30F 109.5 . . ?
H30D C30I H30E 109.5 . . ?
H30D C30I H30F 109.5 . . ?
H30E C30I H30F 109.5 . . ?
C19 C58I H58D 109.5 . . ?
C19 C58I H58E 109.5 . . ?
C19 C58I H58F 109.5 . . ?
H58D C58I H58E 109.5 . . ?
H58D C58I H58F 109.5 . . ?
H58E C58I H58F 109.5 . . ?

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 N1 C1 C12 1.7(5) . . . . ?
Ni1 N1 C1 C2 178.8(4) . . . . ?
Ni1 N1 C21 C26 -87.8(5) . . . . ?
Ni1 N1 C21 C22 90.7(5) . . . . ?
Ni1 N2 C12 C1 -0.6(5) . . . . ?
Ni1 N2 C12 C11 -178.8(5) . . . . ?
Ni1 N2 C13 C18 -89.3(5) . . . . ?
Ni1 N2 C13 C14 92.8(5) . . . . ?
N1 C1 C12 N2 -0.8(6) . . . . ?
N1 C1 C12 C11 177.8(4) . . . . ?
N1 C1 C2 C7 -177.8(5) . . . . ?
N1 C1 C2 C3 2.5(9) . . . . ?
N1 C21 C22 C31 -2.1(6) . . . . ?
N1 C21 C22 C23 177.6(4) . . . . ?
C31 C38 C43 C42 -174.0(5) . . . . ?
C36 C37 C32 C31 -178.4(5) . . . . ?
C36 C37 C32 C33 -0.2(7) . . . . ?
C36 C35 C34 C33 -0.1(9) . . . . ?
C26 C21 C22 C31 176.4(4) . . . . ?
C26 C21 C22 C23 -3.9(7) . . . . ?
C26 C25 C24 C23 -1.5(8) . . . . ?
C26 C25 C24 C27 -172.0(7) . . . . ?
C26 C25 C24 C27I 166.0(9) . . . . ?
C4 C3 C2 C1 179.7(5) . . . . ?
C4 C3 C2 C7 0.0(7) . . . . ?
C1 N1 C21 C26 89.8(5) . . . . ?
C1 N1 C21 C22 -91.7(5) . . . . ?
C7 C11 C12 N2 178.8(5) . . . . ?
C7 C11 C12 C1 0.5(5) . . . . ?
C7 C11 C10 C9 0.2(9) . . . . ?
C7 C6 C8 C9 -0.2(9) . . . . ?
C7 C6 C5 C4 -0.5(8) . . . . ?
C21 N1 C1 C12 -176.3(4) . . . . ?
C21 N1 C1 C2 0.8(7) . . . . ?
C21 C26 C25 C24 -0.5(7) . . . . ?
C21 C26 C44 C51 147.4(4) . . . . ?
C21 C26 C44 C45 -83.3(5) . . . . ?
C51 C56 C55 C54 1.4(10) . . . . ?
C25 C26 C21 N1 -178.2(4) . . . . ?
C25 C26 C21 C22 3.3(6) . . . . ?
C25 C26 C44 C51 -34.4(6) . . . . ?
C25 C26 C44 C45 94.9(5) . . . . ?
C25 C24 C27 C28 -161.7(9) . . . . ?
C25 C24 C27 C30 -46.9(14) . . . . ?
C25 C24 C27 C29 77.9(12) . . . . ?
C25 C24 C27I C28I 143.0(13) . . . . ?
C25 C24 C27I C29I -97.4(15) . . . . ?
C25 C24 C27I C30I 28.1(17) . . . . ?
C39 C38 C43 C42 2.3(7) . . . . ?
C39 C40 C41 C42 1.3(8) . . . . ?
C11 C7 C6 C8 0.7(8) . . . . ?
C11 C7 C6 C5 179.5(5) . . . . ?
C11 C7 C2 C1 0.8(5) . . . . ?
C11 C7 C2 C3 -179.4(4) . . . . ?
C11 C10 C9 C8 0.3(11) . . . . ?
C12 N2 C13 C18 93.4(5) . . . . ?
C12 N2 C13 C14 -84.4(6) . . . . ?
C12 C1 C2 C7 -0.4(5) . . . . ?
C12 C1 C2 C3 179.8(5) . . . . ?
C12 C11 C10 C9 178.3(6) . . . . ?
C38 C31 C22 C21 -153.4(4) . . . . ?
C38 C31 C22 C23 26.9(6) . . . . ?
C38 C31 C32 C33 106.8(5) . . . . ?
C38 C31 C32 C37 -75.0(5) . . . . ?
C38 C39 C40 C41 0.4(8) . . . . ?
C38 C43 C42 C41 -0.8(8) . . . . ?
C23 C24 C27 C28 28.1(13) . . . . ?
C23 C24 C27 C30 142.9(12) . . . . ?
C23 C24 C27 C29 -92.3(12) . . . . ?
C23 C24 C27I C28I -49.6(15) . . . . ?
C23 C24 C27I C29I 70.0(16) . . . . ?
C23 C24 C27I C30I -164.5(12) . . . . ?
C3 C4 C5 C6 -0.3(8) . . . . ?
C6 C7 C11 C12 -179.3(5) . . . . ?
C6 C7 C11 C10 -0.8(8) . . . . ?
C6 C7 C2 C1 179.3(5) . . . . ?
C6 C7 C2 C3 -0.9(7) . . . . ?
C6 C8 C9 C10 -0.3(12) . . . . ?
C45 C50 C49 C48 -0.8(9) . . . . ?
C18 C17 C16 C15 -0.2(9) . . . . ?
C10 C11 C12 N2 0.6(11) . . . . ?
C10 C11 C12 C1 -177.7(6) . . . . ?
C22 C31 C38 C39 -96.3(5) . . . . ?
C22 C31 C38 C43 79.8(5) . . . . ?
C22 C31 C32 C33 -126.2(5) . . . . ?
C22 C31 C32 C37 52.0(6) . . . . ?
C22 C23 C24 C25 0.9(8) . . . . ?
C22 C23 C24 C27 171.4(7) . . . . ?
C22 C23 C24 C27I -167.1(9) . . . . ?
C43 C42 C41 C40 -1.0(8) . . . . ?
C50 C45 C44 C26 -49.5(6) . . . . ?
C50 C45 C44 C51 79.6(5) . . . . ?
C50 C45 C46 C47 2.0(8) . . . . ?
C50 C49 C48 C47 1.1(9) . . . . ?
C37 C36 C35 C34 -0.4(9) . . . . ?
C44 C26 C21 N1 0.0(6) . . . . ?
C44 C26 C21 C22 -178.4(4) . . . . ?
C44 C26 C25 C24 -178.8(5) . . . . ?
C44 C51 C56 C55 175.0(5) . . . . ?
C44 C51 C52 C53 -176.5(5) . . . . ?
C44 C45 C50 C49 177.0(5) . . . . ?
C44 C45 C46 C47 -175.8(5) . . . . ?
C8 C6 C5 C4 178.1(6) . . . . ?
C24 C23 C22 C31 -178.5(5) . . . . ?
C24 C23 C22 C21 1.8(7) . . . . ?
C32 C31 C38 C39 32.1(6) . . . . ?
C32 C31 C38 C43 -151.8(4) . . . . ?
C32 C31 C22 C21 77.8(5) . . . . ?
C32 C31 C22 C23 -101.9(5) . . . . ?
C32 C33 C34 C35 0.4(9) . . . . ?
C2 C1 C12 N2 -178.7(4) . . . . ?
C2 C1 C12 C11 0.0(5) . . . . ?
C2 C7 C11 C12 -0.8(6) . . . . ?
C2 C7 C11 C10 177.8(5) . . . . ?
C2 C7 C6 C8 -177.7(5) . . . . ?
C2 C7 C6 C5 1.1(7) . . . . ?
C40 C39 C38 C31 174.0(4) . . . . ?
C40 C39 C38 C43 -2.1(7) . . . . ?
C20 C14 C13 N2 -3.0(7) . . . . ?
C20 C14 C13 C18 179.3(5) . . . . ?
C20 C14 C15 C16 179.9(5) . . . . ?
C17 C18 C13 N2 -176.3(4) . . . . ?
C17 C18 C13 C14 1.5(7) . . . . ?
C17 C18 C19 C58 -49.2(9) . . . . ?
C17 C18 C19 C58I 82.3(16) . . . . ?
C17 C16 C15 C14 0.0(8) . . . . ?
C5 C4 C3 C2 0.6(8) . . . . ?
C5 C6 C8 C9 -178.8(6) . . . . ?
C56 C51 C44 C26 129.8(5) . . . . ?
C56 C51 C44 C45 1.5(6) . . . . ?
C56 C51 C52 C53 -0.7(8) . . . . ?
C56 C55 C54 C53 -1.0(10) . . . . ?
C13 N2 C12 C1 177.2(4) . . . . ?
C13 N2 C12 C11 -1.0(8) . . . . ?
C13 C18 C17 C16 -0.5(8) . . . . ?
C13 C18 C19 C58 132.8(8) . . . . ?
C13 C18 C19 C58I -95.6(15) . . . . ?
C13 C14 C20 C57 -134.4(8) . . . . ?
C13 C14 C15 C16 0.8(8) . . . . ?
C35 C36 C37 C32 0.5(8) . . . . ?
C54 C53 C52 C51 1.1(8) . . . . ?
C15 C14 C20 C57 46.5(10) . . . . ?
C15 C14 C13 N2 176.1(4) . . . . ?
C15 C14 C13 C18 -1.6(7) . . . . ?
C46 C45 C50 C49 -0.7(8) . . . . ?
C46 C45 C44 C26 128.2(5) . . . . ?
C46 C45 C44 C51 -102.7(5) . . . . ?
C46 C47 C48 C49 0.1(10) . . . . ?
C48 C47 C46 C45 -1.7(9) . . . . ?
C19 C18 C17 C16 -178.6(6) . . . . ?
C19 C18 C13 N2 1.7(7) . . . . ?
C19 C18 C13 C14 179.5(5) . . . . ?
C34 C33 C32 C31 178.0(5) . . . . ?
C34 C33 C32 C37 -0.3(7) . . . . ?
C52 C51 C44 C26 -54.7(5) . . . . ?
C52 C51 C44 C45 177.0(4) . . . . ?
C52 C51 C56 C55 -0.5(8) . . . . ?
C52 C53 C54 C55 -0.2(9) . . . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
