# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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. 
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data_Ni1
_database_code_depnum_ccdc_archive 'CCDC 1573415'
_audit_update_record             
;
2017-10-10 deposited with the CCDC.
2017-10-17 downloaded from the CCDC.
;
_audit_creation_date             2017-10-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H50 Br2 N2 Ni'
_chemical_formula_sum            'C58 H50 Br2 N2 Ni'
_chemical_formula_weight         993.53
_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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.658(2)
_cell_length_b                   18.896(4)
_cell_length_c                   25.117(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.19(3)
_cell_angle_gamma                90
_cell_volume                     5037.8(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14484
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4807
_cell_measurement_theta_min      1.3506
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.009
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.63873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.998
_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       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            56893
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.472
_diffrn_reflns_theta_min         1.351
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10622
_reflns_number_total             11483
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2015)'
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         11483
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0492
_refine_ls_restrained_S_all      1.130
_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)+(0.0387P)²+5.0387P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1108
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C32(H32), C45(H45), C19(H19)
2.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C21(H21A,H21B), C23(H23A,H23B), C20(H20A,H20B), C22(H22A,H22B)
2.c Aromatic/amide H refined with riding coordinates:
 C2AA(H2AA), C8(H8), C30(H30), C10(H10), C3AA(H3AA), C28(H28), C40(H40),
 C9(H9), C5(H5), C57(H57), C15(H15), C47(H47), C16(H16), C48(H48), C17(H17),
 C34(H34), C44(H44), C54(H54), C51(H51), C41(H41), C42(H42), C53(H53), C49(H49),
  C55(H55), C38(H38), C50(H50), C37(H37), C56(H56), C43(H43), C36(H36), C35(H35)
2.d Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.77314(3) 0.79305(2) 0.11701(2) 0.02748(9) Uani 1 1 d . . . . .
Br1 Br 0.69023(3) 0.90736(2) 0.10753(2) 0.04789(10) Uani 1 1 d . . . . .
N1 N 0.96412(19) 0.79538(11) 0.13141(8) 0.0239(4) Uani 1 1 d . . . . .
N2 N 0.81337(19) 0.75526(11) 0.04511(8) 0.0246(4) Uani 1 1 d . . . . .
C25 C 1.0398(2) 0.81730(14) 0.17942(9) 0.0254(5) Uani 1 1 d . . . . .
C11 C 1.0134(2) 0.73537(13) -0.00058(10) 0.0279(5) Uani 1 1 d . . . . .
C2AA C 1.2645(2) 0.77264(15) 0.10434(11) 0.0329(6) Uani 1 1 d . . . . .
H2AA H 1.272936 0.786556 0.140002 0.039 Uiso 1 1 calc R . . . .
C13 C 0.7286(2) 0.73614(14) -0.00102(9) 0.0277(5) Uani 1 1 d . . . . .
C1AA C 1.1474(2) 0.76401(13) 0.07727(10) 0.0269(5) Uani 1 1 d . . . . .
C12 C 0.9330(2) 0.75304(13) 0.04164(9) 0.0244(5) Uani 1 1 d . . . . .
C27 C 1.0708(2) 0.76716(14) 0.21953(10) 0.0270(5) Uani 1 1 d . . . . .
C32 C 1.0364(2) 0.94236(14) 0.14125(10) 0.0296(5) Uani 1 1 d . . . . .
H32 H 0.952073 0.928160 0.126267 0.035 Uiso 1 1 calc R . . . .
C8 C 1.2188(3) 0.71456(15) -0.06046(11) 0.0376(6) Uani 1 1 d . . . . .
H8 H 1.285558 0.708007 -0.081376 0.045 Uiso 1 1 calc R . . . .
C39 C 1.1202(3) 0.93930(14) 0.09536(10) 0.0326(6) Uani 1 1 d . . . . .
C30 C 1.1508(2) 0.90768(15) 0.23114(10) 0.0320(6) Uani 1 1 d . . . . .
H30 H 1.176785 0.954481 0.235421 0.038 Uiso 1 1 calc R . . . .
C10 C 0.9924(3) 0.71677(15) -0.05378(11) 0.0364(6) Uani 1 1 d . . . . .
H10 H 0.911060 0.710825 -0.069868 0.044 Uiso 1 1 calc R . . . .
C6 C 1.2441(3) 0.73216(14) -0.00570(11) 0.0329(6) Uani 1 1 d . . . . .
C31 C 1.0766(2) 0.88832(14) 0.18476(10) 0.0281(5) Uani 1 1 d . . . . .
C14 C 0.6967(3) 0.78895(15) -0.03940(10) 0.0336(6) Uani 1 1 d . . . . .
C7 C 1.1386(2) 0.74332(13) 0.02287(10) 0.0271(5) Uani 1 1 d . . . . .
C45 C 1.0257(2) 0.69077(14) 0.21249(10) 0.0291(5) Uani 1 1 d . . . . .
H45 H 0.945973 0.693278 0.189836 0.035 Uiso 1 1 calc R . . . .
C3AA C 1.3718(3) 0.75981(17) 0.07651(12) 0.0404(7) Uani 1 1 d . . . . .
H3AA H 1.451150 0.764096 0.094904 0.048 Uiso 1 1 calc R . . . .
C28 C 1.1450(2) 0.78953(15) 0.26490(10) 0.0316(6) Uani 1 1 d . . . . .
H28 H 1.167247 0.756966 0.291882 0.038 Uiso 1 1 calc R . . . .
C0AA C 1.0178(2) 0.77375(13) 0.09043(10) 0.0249(5) Uani 1 1 d . . . . .
C33 C 1.0228(3) 1.01700(14) 0.16370(11) 0.0340(6) Uani 1 1 d . . . . .
C40 C 1.2510(3) 0.94143(17) 0.10428(12) 0.0415(7) Uani 1 1 d . . . . .
H40 H 1.288508 0.944611 0.139104 0.050 Uiso 1 1 calc R . . . .
C46 C 0.9936(2) 0.65628(14) 0.26459(10) 0.0308(5) Uani 1 1 d . . . . .
C9 C 1.0980(3) 0.70703(16) -0.08307(12) 0.0417(7) Uani 1 1 d . . . . .
H9 H 1.084900 0.695059 -0.119056 0.050 Uiso 1 1 calc R . . . .
C29 C 1.1871(2) 0.85893(16) 0.27115(10) 0.0339(6) Uani 1 1 d . . . . .
C5 C 1.3636(3) 0.74130(16) 0.02356(13) 0.0399(7) Uani 1 1 d . . . . .
H5 H 1.436807 0.734667 0.006622 0.048 Uiso 1 1 calc R . . . .
C57 C 1.0658(3) 0.61119(15) 0.13570(11) 0.0359(6) Uani 1 1 d . . . . .
H57 H 0.979445 0.611738 0.126169 0.043 Uiso 1 1 calc R . . . .
C52 C 1.1140(2) 0.64757(14) 0.18096(10) 0.0299(5) Uani 1 1 d . . . . .
C24 C 0.5974(3) 0.57784(15) 0.05609(12) 0.0382(6) Uani 1 1 d . . . . .
H24A H 0.550779 0.614793 0.072492 0.046 Uiso 1 1 calc R . . . .
H24B H 0.543727 0.558577 0.026332 0.046 Uiso 1 1 calc R . . . .
C15 C 0.6179(3) 0.76959(18) -0.08429(11) 0.0395(7) Uani 1 1 d . . . . .
H15 H 0.595372 0.803231 -0.110459 0.047 Uiso 1 1 calc R . . . .
C19 C 0.7160(2) 0.60977(14) 0.03526(11) 0.0315(5) Uani 1 1 d . . . . .
H19 H 0.765963 0.631630 0.065561 0.038 Uiso 1 1 calc R . . . .
C47 C 0.9004(3) 0.68716(16) 0.29230(11) 0.0351(6) Uani 1 1 d . . . . .
H47 H 0.865035 0.730018 0.280518 0.042 Uiso 1 1 calc R . . . .
C16 C 0.5726(3) 0.70163(18) -0.09066(11) 0.0422(7) Uani 1 1 d . . . . .
H16 H 0.520221 0.689800 -0.120987 0.051 Uiso 1 1 calc R . . . .
C18 C 0.6832(2) 0.66679(14) -0.00604(10) 0.0291(5) Uani 1 1 d . . . . .
C48 C 0.8593(3) 0.65487(18) 0.33731(12) 0.0427(7) Uani 1 1 d . . . . .
H48 H 0.797525 0.676562 0.355515 0.051 Uiso 1 1 calc R . . . .
C17 C 0.6045(3) 0.65116(17) -0.05241(11) 0.0370(6) Uani 1 1 d . . . . .
H17 H 0.573110 0.605486 -0.057375 0.044 Uiso 1 1 calc R . . . .
C34 C 0.9337(3) 1.02785(18) 0.20031(14) 0.0484(8) Uani 1 1 d . . . . .
H34 H 0.885962 0.989904 0.210708 0.058 Uiso 1 1 calc R . . . .
C44 C 1.0667(3) 0.93401(15) 0.04325(11) 0.0407(7) Uani 1 1 d . . . . .
H44 H 0.979465 0.932648 0.036543 0.049 Uiso 1 1 calc R . . . .
C21 C 0.8264(3) 0.49163(16) 0.05252(14) 0.0469(8) Uani 1 1 d . . . . .
H21A H 0.870297 0.454229 0.035340 0.056 Uiso 1 1 calc R . . . .
H21B H 0.881898 0.509201 0.082355 0.056 Uiso 1 1 calc R . . . .
C54 C 1.3221(3) 0.60739(17) 0.16410(13) 0.0447(7) Uani 1 1 d . . . . .
H54 H 1.408147 0.605418 0.174121 0.054 Uiso 1 1 calc R . . . .
C58 C 1.2676(3) 0.88217(19) 0.32066(12) 0.0505(8) Uani 1 1 d . . . . .
H58A H 1.319954 0.921068 0.311932 0.076 Uiso 1 1 calc GR . . . .
H58B H 1.319693 0.843468 0.333998 0.076 Uiso 1 1 calc GR . . . .
H58C H 1.214370 0.896746 0.347497 0.076 Uiso 1 1 calc GR . . . .
C51 C 1.0439(4) 0.59279(19) 0.28342(14) 0.0552(9) Uani 1 1 d . . . . .
H51 H 1.106801 0.570928 0.265988 0.066 Uiso 1 1 calc R . . . .
C41 C 1.3262(3) 0.93890(19) 0.06218(14) 0.0526(8) Uani 1 1 d . . . . .
H41 H 1.413442 0.940898 0.068733 0.063 Uiso 1 1 calc R . . . .
C23 C 0.6305(3) 0.51938(16) 0.09699(13) 0.0446(7) Uani 1 1 d . . . . .
H23A H 0.678115 0.539347 0.128156 0.054 Uiso 1 1 calc R . . . .
H23B H 0.553654 0.499127 0.108361 0.054 Uiso 1 1 calc R . . . .
C20 C 0.7961(3) 0.55147(16) 0.01273(13) 0.0425(7) Uani 1 1 d . . . . .
H20A H 0.751351 0.532268 -0.019399 0.051 Uiso 1 1 calc R . . . .
H20B H 0.874233 0.571947 0.002893 0.051 Uiso 1 1 calc R . . . .
C42 C 1.2712(4) 0.93338(18) 0.01040(15) 0.0579(10) Uani 1 1 d . . . . .
H42 H 1.321412 0.931482 -0.017975 0.069 Uiso 1 1 calc R . . . .
C53 C 1.2441(3) 0.64519(17) 0.19486(12) 0.0389(6) Uani 1 1 d . . . . .
H53 H 1.278379 0.669231 0.225048 0.047 Uiso 1 1 calc R . . . .
C26 C 0.7480(3) 0.86274(17) -0.03341(13) 0.0480(8) Uani 1 1 d . . . . .
H26A H 0.733683 0.880716 0.001269 0.072 Uiso 1 1 calc GR . . . .
H26B H 0.706380 0.892545 -0.060471 0.072 Uiso 1 1 calc GR . . . .
H26C H 0.836840 0.862161 -0.037198 0.072 Uiso 1 1 calc GR . . . .
C49 C 0.9087(3) 0.59176(18) 0.35500(13) 0.0506(8) Uani 1 1 d . . . . .
H49 H 0.879840 0.569851 0.384728 0.061 Uiso 1 1 calc R . . . .
C55 C 1.2727(3) 0.57258(18) 0.11859(14) 0.0473(8) Uani 1 1 d . . . . .
H55 H 1.325808 0.548260 0.097571 0.057 Uiso 1 1 calc R . . . .
C38 C 1.0906(3) 1.07425(16) 0.14903(13) 0.0462(7) Uani 1 1 d . . . . .
H38 H 1.150923 1.068467 0.124864 0.055 Uiso 1 1 calc R . . . .
C50 C 1.0004(4) 0.5612(2) 0.32875(16) 0.0658(11) Uani 1 1 d . . . . .
H50 H 1.035092 0.518439 0.341083 0.079 Uiso 1 1 calc R . . . .
C37 C 1.0697(4) 1.14156(18) 0.17013(15) 0.0584(9) Uani 1 1 d . . . . .
H37 H 1.115887 1.179991 0.159480 0.070 Uiso 1 1 calc R . . . .
C56 C 1.1443(3) 0.57383(17) 0.10423(13) 0.0452(7) Uani 1 1 d . . . . .
H56 H 1.110621 0.549957 0.073849 0.054 Uiso 1 1 calc R . . . .
C43 C 1.1416(4) 0.93070(18) 0.00074(12) 0.0538(9) Uani 1 1 d . . . . .
H43 H 1.104574 0.926678 -0.034098 0.065 Uiso 1 1 calc R . . . .
C36 C 0.9832(4) 1.15135(19) 0.20578(14) 0.0568(10) Uani 1 1 d . . . . .
H36 H 0.969996 1.196127 0.219588 0.068 Uiso 1 1 calc R . . . .
C35 C 0.9154(3) 1.0943(2) 0.22131(15) 0.0571(9) Uani 1 1 d . . . . .
H35 H 0.856666 1.100489 0.246139 0.068 Uiso 1 1 calc R . . . .
Br2 Br 0.68268(3) 0.70515(2) 0.16605(2) 0.03996(9) Uani 1 1 d . . . . .
C22 C 0.7076(3) 0.46167(16) 0.07326(15) 0.0485(8) Uani 1 1 d . . . . .
H22A H 0.656971 0.438790 0.044166 0.058 Uiso 1 1 calc R . . . .
H22B H 0.730612 0.426245 0.100350 0.058 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 Br1 2.3378(6) . ?
Ni1 N1 2.035(2) . ?
Ni1 N2 2.024(2) . ?
Ni1 Br2 2.3281(6) . ?
N1 C25 1.449(3) . ?
N1 C0AA 1.289(3) . ?
N2 C13 1.449(3) . ?
N2 C12 1.287(3) . ?
C25 C27 1.400(3) . ?
C25 C31 1.401(4) . ?
C11 C12 1.461(3) . ?
C11 C10 1.380(4) . ?
C11 C7 1.417(4) . ?
C2AA C1AA 1.376(3) . ?
C2AA C3AA 1.414(4) . ?
C13 C14 1.408(4) . ?
C13 C18 1.399(4) . ?
C1AA C7 1.416(3) . ?
C1AA C0AA 1.460(3) . ?
C12 C0AA 1.507(3) . ?
C27 C45 1.527(4) . ?
C27 C28 1.393(3) . ?
C32 C39 1.522(4) . ?
C32 C31 1.528(3) . ?
C32 C33 1.531(4) . ?
C8 C6 1.417(4) . ?
C8 C9 1.367(4) . ?
C39 C40 1.393(4) . ?
C39 C44 1.383(4) . ?
C30 C31 1.396(3) . ?
C30 C29 1.392(4) . ?
C10 C9 1.411(4) . ?
C6 C7 1.404(4) . ?
C6 C5 1.422(4) . ?
C14 C15 1.393(4) . ?
C14 C26 1.500(4) . ?
C45 C46 1.528(3) . ?
C45 C52 1.522(4) . ?
C3AA C5 1.370(4) . ?
C28 C29 1.390(4) . ?
C33 C34 1.396(4) . ?
C33 C38 1.369(4) . ?
C40 C41 1.384(4) . ?
C46 C47 1.392(4) . ?
C46 C51 1.380(4) . ?
C29 C58 1.511(4) . ?
C57 C52 1.387(4) . ?
C57 C56 1.394(4) . ?
C52 C53 1.399(4) . ?
C24 C19 1.535(4) . ?
C24 C23 1.528(4) . ?
C15 C16 1.376(5) . ?
C19 C18 1.514(4) . ?
C19 C20 1.533(4) . ?
C47 C48 1.390(4) . ?
C16 C17 1.374(4) . ?
C18 C17 1.404(3) . ?
C48 C49 1.362(5) . ?
C34 C35 1.383(5) . ?
C44 C43 1.392(5) . ?
C21 C20 1.524(4) . ?
C21 C22 1.522(5) . ?
C54 C53 1.384(4) . ?
C54 C55 1.381(4) . ?
C51 C50 1.401(5) . ?
C41 C42 1.381(5) . ?
C23 C22 1.519(4) . ?
C42 C43 1.381(6) . ?
C49 C50 1.357(5) . ?
C55 C56 1.384(4) . ?
C38 C37 1.403(5) . ?
C37 C36 1.355(6) . ?
C36 C35 1.374(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ni1 Br1 111.15(6) . . ?
N1 Ni1 Br2 112.14(6) . . ?
N2 Ni1 Br1 110.10(6) . . ?
N2 Ni1 N1 82.93(8) . . ?
N2 Ni1 Br2 110.59(6) . . ?
Br2 Ni1 Br1 122.84(2) . . ?
C25 N1 Ni1 128.77(16) . . ?
C0AA N1 Ni1 111.14(16) . . ?
C0AA N1 C25 120.1(2) . . ?
C13 N2 Ni1 129.38(16) . . ?
C12 N2 Ni1 111.30(16) . . ?
C12 N2 C13 119.2(2) . . ?
C27 C25 N1 118.8(2) . . ?
C27 C25 C31 122.2(2) . . ?
C31 C25 N1 118.9(2) . . ?
C10 C11 C12 135.0(2) . . ?
C10 C11 C7 119.6(2) . . ?
C7 C11 C12 105.4(2) . . ?
C1AA C2AA C3AA 118.2(3) . . ?
C14 C13 N2 117.7(2) . . ?
C18 C13 N2 119.4(2) . . ?
C18 C13 C14 122.8(2) . . ?
C2AA C1AA C7 119.2(2) . . ?
C2AA C1AA C0AA 135.0(2) . . ?
C7 C1AA C0AA 105.8(2) . . ?
N2 C12 C11 134.9(2) . . ?
N2 C12 C0AA 117.5(2) . . ?
C11 C12 C0AA 107.6(2) . . ?
C25 C27 C45 120.3(2) . . ?
C28 C27 C25 117.6(2) . . ?
C28 C27 C45 122.1(2) . . ?
C39 C32 C31 111.7(2) . . ?
C39 C32 C33 113.3(2) . . ?
C31 C32 C33 112.5(2) . . ?
C9 C8 C6 121.1(3) . . ?
C40 C39 C32 121.7(2) . . ?
C44 C39 C32 119.9(3) . . ?
C44 C39 C40 118.4(3) . . ?
C29 C30 C31 121.9(2) . . ?
C11 C10 C9 118.1(3) . . ?
C8 C6 C5 127.8(3) . . ?
C7 C6 C8 116.1(3) . . ?
C7 C6 C5 116.1(3) . . ?
C25 C31 C32 120.9(2) . . ?
C30 C31 C25 117.6(2) . . ?
C30 C31 C32 121.5(2) . . ?
C13 C14 C26 121.8(2) . . ?
C15 C14 C13 117.3(3) . . ?
C15 C14 C26 120.9(3) . . ?
C1AA C7 C11 114.1(2) . . ?
C6 C7 C11 122.7(2) . . ?
C6 C7 C1AA 123.2(2) . . ?
C27 C45 C46 113.4(2) . . ?
C52 C45 C27 111.4(2) . . ?
C52 C45 C46 114.5(2) . . ?
C5 C3AA C2AA 122.7(3) . . ?
C29 C28 C27 122.1(2) . . ?
N1 C0AA C1AA 135.9(2) . . ?
N1 C0AA C12 117.0(2) . . ?
C1AA C0AA C12 107.0(2) . . ?
C34 C33 C32 118.1(3) . . ?
C38 C33 C32 124.0(3) . . ?
C38 C33 C34 117.9(3) . . ?
C41 C40 C39 121.1(3) . . ?
C47 C46 C45 118.3(2) . . ?
C51 C46 C45 123.7(3) . . ?
C51 C46 C47 117.8(3) . . ?
C8 C9 C10 122.4(3) . . ?
C30 C29 C58 120.1(3) . . ?
C28 C29 C30 118.5(2) . . ?
C28 C29 C58 121.4(3) . . ?
C3AA C5 C6 120.5(3) . . ?
C52 C57 C56 121.3(3) . . ?
C57 C52 C45 119.4(2) . . ?
C57 C52 C53 118.3(3) . . ?
C53 C52 C45 122.2(2) . . ?
C23 C24 C19 111.5(2) . . ?
C16 C15 C14 121.2(3) . . ?
C18 C19 C24 111.5(2) . . ?
C18 C19 C20 111.1(2) . . ?
C20 C19 C24 110.3(2) . . ?
C48 C47 C46 120.9(3) . . ?
C17 C16 C15 120.3(3) . . ?
C13 C18 C19 123.3(2) . . ?
C13 C18 C17 116.6(2) . . ?
C17 C18 C19 120.1(2) . . ?
C49 C48 C47 120.6(3) . . ?
C16 C17 C18 121.7(3) . . ?
C35 C34 C33 120.8(3) . . ?
C39 C44 C43 120.9(3) . . ?
C22 C21 C20 111.5(3) . . ?
C55 C54 C53 120.3(3) . . ?
C46 C51 C50 120.1(3) . . ?
C42 C41 C40 119.7(3) . . ?
C22 C23 C24 110.8(3) . . ?
C21 C20 C19 112.5(3) . . ?
C43 C42 C41 120.1(3) . . ?
C54 C53 C52 120.6(3) . . ?
C50 C49 C48 119.2(3) . . ?
C54 C55 C56 120.1(3) . . ?
C33 C38 C37 120.6(3) . . ?
C49 C50 C51 121.3(3) . . ?
C36 C37 C38 120.9(4) . . ?
C55 C56 C57 119.4(3) . . ?
C42 C43 C44 119.9(3) . . ?
C37 C36 C35 119.2(3) . . ?
C36 C35 C34 120.5(4) . . ?
C23 C22 C21 111.3(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_1573416
_database_code_depnum_ccdc_archive 'CCDC 1573416'
_audit_update_record             
;
2017-10-10 deposited with the CCDC.
2017-10-17 downloaded from the CCDC.
;
_audit_creation_date             2017-10-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H48 Br2 N2 Ni, C4 H10 O'
_chemical_formula_sum            'C61 H58 Br2 N2 Ni O'
_chemical_formula_weight         1053.62
_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'
O O 0.0106 0.0060 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.612(2)
_cell_length_b                   18.490(4)
_cell_length_c                   25.591(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.00(3)
_cell_angle_gamma                90
_cell_volume                     5002.4(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14649
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4826
_cell_measurement_theta_min      1.3605
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.029
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.84322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.144
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.095
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_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       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            68422
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         1.598
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10748
_reflns_number_total             11424
_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       '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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.986
_refine_diff_density_min         -1.043
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         11424
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0486
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0590P)²+5.1536P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1249
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C3AA-C2AA
 2.5 with sigma of 0.04
3.a Ternary CH refined with riding coordinates:
 C20(H20), C32(H32), C45(H45)
3.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C2AA(H2AA,
 H2AB), C3AA(H3AA,H3AB)
3.c Aromatic/amide H refined with riding coordinates:
 C00W(H00W), C00Z(H00Z), C1(H1), C01H(H01H), C01L(H01L), C01P(H01P), C2(H2),
 C3(H3), C7(H7), C8(H8), C9(H9), C15(H15), C16(H16), C17(H17), C27(H27),
 C29(H29), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C40(H40), C41(H41),
  C42(H42), C43(H43), C44(H44), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51)
3.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C31(H31A,H31B,H31C), C0AA(H0AA,H0AB,H0AC), C1AA(H1AA,
 H1AB,H1AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.19933(3) 0.59262(2) 0.61383(2) 0.05466(11) Uani 1 1 d . . . . .
Br2 Br 0.19205(3) 0.80782(2) 0.65951(2) 0.04000(9) Uani 1 1 d . . . . .
Ni1 Ni 0.27951(3) 0.70992(2) 0.61703(2) 0.02885(9) Uani 1 1 d . . . . .
N1 N 0.47161(19) 0.70612(10) 0.63021(7) 0.0246(4) Uani 1 1 d . . . . .
N2 N 0.31922(18) 0.74303(11) 0.54508(7) 0.0255(4) Uani 1 1 d . . . . .
C00E C 0.6338(3) 0.56159(13) 0.59286(10) 0.0333(5) Uani 1 1 d . . . . .
C00W C 0.5801(3) 0.56519(15) 0.54131(11) 0.0403(6) Uani 1 1 d . . . . .
H00W H 0.492553 0.564033 0.534559 0.048 Uiso 1 1 calc R . . . .
C00Z C 0.7652(3) 0.56267(16) 0.60124(12) 0.0416(6) Uani 1 1 d . . . . .
H00Z H 0.803084 0.560349 0.635359 0.050 Uiso 1 1 calc R . . . .
C1 C 0.8702(3) 0.77169(16) 0.52506(12) 0.0394(6) Uani 1 1 d . . . . .
H1 H 0.943276 0.781397 0.508722 0.047 Uiso 1 1 calc R . . . .
C01H C 0.6560(4) 0.57052(18) 0.49976(12) 0.0530(8) Uani 1 1 d . . . . .
H01H H 0.619054 0.573590 0.465513 0.064 Uiso 1 1 calc R . . . .
C01L C 0.8402(3) 0.56710(19) 0.56004(14) 0.0530(8) Uani 1 1 d . . . . .
H01L H 0.927827 0.567293 0.566494 0.064 Uiso 1 1 calc R . . . .
C01P C 0.7856(4) 0.5713(2) 0.50935(14) 0.0591(9) Uani 1 1 d . . . . .
H01P H 0.836287 0.574551 0.481571 0.071 Uiso 1 1 calc R . . . .
C2 C 0.8790(3) 0.75289(17) 0.57708(12) 0.0417(6) Uani 1 1 d . . . . .
H2 H 0.958655 0.751082 0.595360 0.050 Uiso 1 1 calc R . . . .
C3 C 0.7715(2) 0.73606(14) 0.60419(10) 0.0327(5) Uani 1 1 d . . . . .
H3 H 0.780193 0.722543 0.639321 0.039 Uiso 1 1 calc R . . . .
C4 C 0.6546(2) 0.74034(13) 0.57704(9) 0.0271(5) Uani 1 1 d . . . . .
C5 C 0.6450(2) 0.76152(13) 0.52330(9) 0.0272(5) Uani 1 1 d . . . . .
C6 C 0.7503(2) 0.77645(14) 0.49595(10) 0.0325(5) Uani 1 1 d . . . . .
C7 C 0.7253(3) 0.79376(15) 0.44196(11) 0.0386(6) Uani 1 1 d . . . . .
H7 H 0.792347 0.802994 0.421816 0.046 Uiso 1 1 calc R . . . .
C8 C 0.6035(3) 0.79702(16) 0.41915(11) 0.0408(6) Uani 1 1 d . . . . .
H8 H 0.590334 0.808734 0.383751 0.049 Uiso 1 1 calc R . . . .
C9 C 0.4975(3) 0.78330(15) 0.44734(10) 0.0361(6) Uani 1 1 d . . . . .
H9 H 0.415687 0.786113 0.431139 0.043 Uiso 1 1 calc R . . . .
C10 C 0.5192(2) 0.76550(13) 0.49989(9) 0.0275(5) Uani 1 1 d . . . . .
C11 C 0.4390(2) 0.74660(12) 0.54157(9) 0.0251(4) Uani 1 1 d . . . . .
C12 C 0.5250(2) 0.72816(12) 0.58989(9) 0.0240(4) Uani 1 1 d . . . . .
C13 C 0.2350(2) 0.76182(14) 0.49959(9) 0.0283(5) Uani 1 1 d . . . . .
C14 C 0.1973(2) 0.83354(14) 0.49248(10) 0.0303(5) Uani 1 1 d . . . . .
C15 C 0.1211(3) 0.84991(18) 0.44624(11) 0.0407(6) Uani 1 1 d . . . . .
H15 H 0.094925 0.897344 0.439881 0.049 Uiso 1 1 calc R . . . .
C16 C 0.0847(3) 0.7971(2) 0.41032(11) 0.0468(8) Uani 1 1 d . . . . .
H16 H 0.035025 0.809226 0.379848 0.056 Uiso 1 1 calc R . . . .
C17 C 0.1212(3) 0.7265(2) 0.41904(11) 0.0456(7) Uani 1 1 d . . . . .
H17 H 0.094534 0.691336 0.394544 0.055 Uiso 1 1 calc R . . . .
C18 C 0.1972(3) 0.70662(16) 0.46385(11) 0.0372(6) Uani 1 1 d . . . . .
C19 C 0.2408(4) 0.63022(18) 0.47243(14) 0.0568(9) Uani 1 1 d . . . . .
H19A H 0.330242 0.627486 0.469452 0.085 Uiso 1 1 calc GR . . . .
H19B H 0.197315 0.599497 0.446530 0.085 Uiso 1 1 calc GR . . . .
H19C H 0.222864 0.614675 0.506793 0.085 Uiso 1 1 calc GR . . . .
C20 C 0.2405(3) 0.89215(14) 0.53108(11) 0.0339(5) Uani 1 1 d . . . . .
H20 H 0.274919 0.868877 0.563657 0.041 Uiso 1 1 calc R . . . .
C21 C 0.1359(3) 0.94602(17) 0.54472(14) 0.0465(7) Uani 1 1 d . . . . .
H21A H 0.060341 0.939766 0.520958 0.056 Uiso 1 1 calc R . . . .
H21B H 0.114147 0.938344 0.580341 0.056 Uiso 1 1 calc R . . . .
C22 C 0.1904(4) 1.0207(2) 0.5389(3) 0.0882(16) Uani 1 1 d . . . . .
H22A H 0.155060 1.042693 0.506506 0.106 Uiso 1 1 calc R . . . .
H22B H 0.170308 1.051155 0.567942 0.106 Uiso 1 1 calc R . . . .
C23 C 0.3298(3) 1.01305(17) 0.53858(16) 0.0542(8) Uani 1 1 d . . . . .
H23A H 0.370775 1.012352 0.573976 0.065 Uiso 1 1 calc R . . . .
H23B H 0.365035 1.052124 0.519165 0.065 Uiso 1 1 calc R . . . .
C24 C 0.3444(3) 0.94100(16) 0.51145(14) 0.0454(7) Uani 1 1 d . . . . .
H24A H 0.427605 0.920706 0.520817 0.054 Uiso 1 1 calc R . . . .
H24B H 0.332684 0.946582 0.473648 0.054 Uiso 1 1 calc R . . . .
C25 C 0.5473(2) 0.68316(13) 0.67688(9) 0.0250(4) Uani 1 1 d . . . . .
C26 C 0.5758(2) 0.73331(13) 0.71751(9) 0.0261(5) Uani 1 1 d . . . . .
C27 C 0.6495(2) 0.70973(14) 0.76186(9) 0.0306(5) Uani 1 1 d . . . . .
H27 H 0.669244 0.742162 0.789127 0.037 Uiso 1 1 calc R . . . .
C28 C 0.6947(2) 0.63932(14) 0.76674(10) 0.0324(5) Uani 1 1 d . . . . .
C29 C 0.6608(2) 0.59071(14) 0.72647(10) 0.0314(5) Uani 1 1 d . . . . .
H29 H 0.688567 0.543101 0.729872 0.038 Uiso 1 1 calc R . . . .
C30 C 0.5867(2) 0.61093(13) 0.68124(9) 0.0276(5) Uani 1 1 d . . . . .
C31 C 0.7761(3) 0.61567(18) 0.81530(11) 0.0452(7) Uani 1 1 d . . . . .
H31A H 0.722869 0.602528 0.842251 0.068 Uiso 1 1 calc GR . . . .
H31B H 0.830616 0.654716 0.827449 0.068 Uiso 1 1 calc GR . . . .
H31C H 0.826342 0.574775 0.806961 0.068 Uiso 1 1 calc GR . . . .
C32 C 0.5281(2) 0.81099(13) 0.71203(9) 0.0281(5) Uani 1 1 d . . . . .
H32 H 0.449767 0.808671 0.688796 0.034 Uiso 1 1 calc R . . . .
C33 C 0.6186(3) 0.85714(13) 0.68351(10) 0.0309(5) Uani 1 1 d . . . . .
C34 C 0.5721(3) 0.89631(15) 0.63940(11) 0.0404(6) Uani 1 1 d . . . . .
H34 H 0.485831 0.895942 0.629152 0.048 Uiso 1 1 calc R . . . .
C35 C 0.6530(4) 0.93576(18) 0.61068(13) 0.0536(8) Uani 1 1 d . . . . .
H35 H 0.621029 0.961310 0.581153 0.064 Uiso 1 1 calc R . . . .
C36 C 0.7809(4) 0.93721(18) 0.62579(13) 0.0535(8) Uani 1 1 d . . . . .
H36 H 0.835226 0.963196 0.606195 0.064 Uiso 1 1 calc R . . . .
C37 C 0.8285(3) 0.90002(18) 0.67011(13) 0.0482(7) Uani 1 1 d . . . . .
H37 H 0.914442 0.901687 0.680788 0.058 Uiso 1 1 calc R . . . .
C38 C 0.7470(3) 0.86014(16) 0.69860(11) 0.0388(6) Uani 1 1 d . . . . .
H38 H 0.779253 0.835053 0.728304 0.047 Uiso 1 1 calc R . . . .
C39 C 0.4908(2) 0.84263(14) 0.76370(10) 0.0309(5) Uani 1 1 d . . . . .
C40 C 0.5313(3) 0.90970(17) 0.78222(13) 0.0453(7) Uani 1 1 d . . . . .
H40 H 0.590735 0.935201 0.764945 0.054 Uiso 1 1 calc R . . . .
C41 C 0.4835(4) 0.93964(19) 0.82679(14) 0.0549(8) Uani 1 1 d . . . . .
H41 H 0.510542 0.985079 0.838612 0.066 Uiso 1 1 calc R . . . .
C42 C 0.3970(3) 0.90220(18) 0.85301(12) 0.0483(7) Uani 1 1 d . . . . .
H42 H 0.365064 0.922241 0.882461 0.058 Uiso 1 1 calc R . . . .
C43 C 0.3579(3) 0.83498(18) 0.83560(11) 0.0436(7) Uani 1 1 d . . . . .
H43 H 0.300006 0.809237 0.853592 0.052 Uiso 1 1 calc R . . . .
C44 C 0.4040(3) 0.80522(15) 0.79131(11) 0.0360(6) Uani 1 1 d . . . . .
H44 H 0.376661 0.759652 0.779903 0.043 Uiso 1 1 calc R . . . .
C45 C 0.5491(3) 0.55651(13) 0.63772(10) 0.0316(5) Uani 1 1 d . . . . .
H45 H 0.464191 0.570517 0.623048 0.038 Uiso 1 1 calc R . . . .
C46 C 0.5371(3) 0.47956(15) 0.65873(11) 0.0379(6) Uani 1 1 d . . . . .
C47 C 0.4418(3) 0.46547(19) 0.69137(14) 0.0512(8) Uani 1 1 d . . . . .
H47 H 0.388545 0.502611 0.700219 0.061 Uiso 1 1 calc R . . . .
C48 C 0.4257(4) 0.3958(2) 0.71096(16) 0.0693(12) Uani 1 1 d . . . . .
H48 H 0.363142 0.386961 0.733417 0.083 Uiso 1 1 calc R . . . .
C49 C 0.5029(5) 0.3402(2) 0.69694(17) 0.0722(13) Uani 1 1 d . . . . .
H49 H 0.491356 0.293593 0.709328 0.087 Uiso 1 1 calc R . . . .
C50 C 0.5950(5) 0.35382(18) 0.66521(16) 0.0683(12) Uani 1 1 d . . . . .
H50 H 0.646747 0.316199 0.655877 0.082 Uiso 1 1 calc R . . . .
C51 C 0.6143(4) 0.42308(16) 0.64614(13) 0.0509(8) Uani 1 1 d . . . . .
H51 H 0.679427 0.431407 0.624824 0.061 Uiso 1 1 calc R . . . .
O6 O 1.1366(9) 0.5924(6) 0.8023(2) 0.253(6) Uani 1 1 d . . . . .
C0AA C 1.3702(7) 0.5762(5) 0.8060(3) 0.148(4) Uani 1 1 d . . . . .
H0AA H 1.375839 0.609514 0.777463 0.221 Uiso 1 1 calc GR . . . .
H0AB H 1.428900 0.537288 0.802810 0.221 Uiso 1 1 calc GR . . . .
H0AC H 1.390185 0.600882 0.838635 0.221 Uiso 1 1 calc GR . . . .
C1AA C 1.0134(7) 0.6461(5) 0.7295(4) 0.151(3) Uani 1 1 d . . . . .
H1AA H 1.024258 0.671303 0.697381 0.227 Uiso 1 1 calc GR . . . .
H1AB H 0.963327 0.675074 0.750962 0.227 Uiso 1 1 calc GR . . . .
H1AC H 0.971314 0.600933 0.721718 0.227 Uiso 1 1 calc GR . . . .
C2AA C 1.2470(14) 0.5484(10) 0.8044(5) 0.279(9) Uani 1 1 d D . . . .
H2AA H 1.244388 0.517899 0.835112 0.335 Uiso 1 1 calc R . . . .
H2AB H 1.236881 0.516617 0.774196 0.335 Uiso 1 1 calc R . . . .
C3AA C 1.1360(11) 0.6326(10) 0.7573(6) 0.278(9) Uani 1 1 d D . . . .
H3AA H 1.188376 0.608190 0.733524 0.334 Uiso 1 1 calc R . . . .
H3AB H 1.175351 0.678913 0.766073 0.334 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Ni1 2.3287(6) . ?
Br2 Ni1 2.3444(6) . ?
Ni1 N1 2.038(2) . ?
Ni1 N2 2.019(2) . ?
N1 C12 1.286(3) . ?
N1 C25 1.444(3) . ?
N2 C11 1.284(3) . ?
N2 C13 1.447(3) . ?
C00E C00W 1.392(4) . ?
C00E C00Z 1.392(4) . ?
C00E C45 1.522(4) . ?
C00W H00W 0.9300 . ?
C00W C01H 1.392(5) . ?
C00Z H00Z 0.9300 . ?
C00Z C01L 1.378(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.371(4) . ?
C1 C6 1.420(4) . ?
C01H H01H 0.9300 . ?
C01H C01P 1.376(6) . ?
C01L H01L 0.9300 . ?
C01L C01P 1.376(5) . ?
C01P H01P 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.421(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.370(3) . ?
C4 C5 1.425(3) . ?
C4 C12 1.459(3) . ?
C5 C6 1.397(3) . ?
C5 C10 1.416(3) . ?
C6 C7 1.420(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.373(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.412(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.384(3) . ?
C10 C11 1.464(3) . ?
C11 C12 1.511(3) . ?
C13 C14 1.393(4) . ?
C13 C18 1.405(4) . ?
C14 C15 1.407(4) . ?
C14 C20 1.511(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.373(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.374(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.393(4) . ?
C18 C19 1.497(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20 0.9800 . ?
C20 C21 1.554(4) . ?
C20 C24 1.543(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.509(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.487(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.516(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.406(3) . ?
C25 C30 1.401(3) . ?
C26 C27 1.391(3) . ?
C26 C32 1.525(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.389(4) . ?
C28 C29 1.391(4) . ?
C28 C31 1.515(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.393(3) . ?
C30 C45 1.528(3) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32 0.9800 . ?
C32 C33 1.518(4) . ?
C32 C39 1.529(3) . ?
C33 C34 1.395(4) . ?
C33 C38 1.384(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.386(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.379(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.383(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.390(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.382(4) . ?
C39 C44 1.393(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.402(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.371(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.372(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.387(4) . ?
C44 H44 0.9300 . ?
C45 H45 0.9800 . ?
C45 C46 1.530(4) . ?
C46 C47 1.391(5) . ?
C46 C51 1.383(4) . ?
C47 H47 0.9300 . ?
C47 C48 1.398(5) . ?
C48 H48 0.9300 . ?
C48 C49 1.382(7) . ?
C49 H49 0.9300 . ?
C49 C50 1.348(7) . ?
C50 H50 0.9300 . ?
C50 C51 1.392(5) . ?
C51 H51 0.9300 . ?
O6 C2AA 1.423(15) . ?
O6 C3AA 1.370(17) . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?
C0AA C2AA 1.402(15) . ?
C1AA H1AA 0.9600 . ?
C1AA H1AB 0.9600 . ?
C1AA H1AC 0.9600 . ?
C1AA C3AA 1.449(13) . ?
C2AA H2AA 0.9700 . ?
C2AA H2AB 0.9700 . ?
C3AA H3AA 0.9700 . ?
C3AA H3AB 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 125.25(2) . . ?
N1 Ni1 Br1 109.32(6) . . ?
N1 Ni1 Br2 112.37(6) . . ?
N2 Ni1 Br1 110.80(6) . . ?
N2 Ni1 Br2 108.13(6) . . ?
N2 Ni1 N1 82.89(8) . . ?
C12 N1 Ni1 111.15(16) . . ?
C12 N1 C25 120.3(2) . . ?
C25 N1 Ni1 128.56(15) . . ?
C11 N2 Ni1 111.47(16) . . ?
C11 N2 C13 118.5(2) . . ?
C13 N2 Ni1 130.02(16) . . ?
C00W C00E C45 119.8(3) . . ?
C00Z C00E C00W 117.9(3) . . ?
C00Z C00E C45 122.3(2) . . ?
C00E C00W H00W 119.7 . . ?
C01H C00W C00E 120.7(3) . . ?
C01H C00W H00W 119.7 . . ?
C00E C00Z H00Z 119.3 . . ?
C01L C00Z C00E 121.4(3) . . ?
C01L C00Z H00Z 119.3 . . ?
C2 C1 H1 119.8 . . ?
C2 C1 C6 120.5(2) . . ?
C6 C1 H1 119.8 . . ?
C00W C01H H01H 120.0 . . ?
C01P C01H C00W 120.0(3) . . ?
C01P C01H H01H 120.0 . . ?
C00Z C01L H01L 120.0 . . ?
C01P C01L C00Z 120.0(3) . . ?
C01P C01L H01L 120.0 . . ?
C01H C01P H01P 120.0 . . ?
C01L C01P C01H 120.0(3) . . ?
C01L C01P H01P 120.0 . . ?
C1 C2 H2 118.7 . . ?
C1 C2 C3 122.7(3) . . ?
C3 C2 H2 118.7 . . ?
C2 C3 H3 121.0 . . ?
C4 C3 C2 118.0(2) . . ?
C4 C3 H3 121.0 . . ?
C3 C4 C5 119.4(2) . . ?
C3 C4 C12 134.9(2) . . ?
C5 C4 C12 105.7(2) . . ?
C6 C5 C4 123.0(2) . . ?
C6 C5 C10 122.9(2) . . ?
C10 C5 C4 114.1(2) . . ?
C1 C6 C7 127.4(3) . . ?
C5 C6 C1 116.4(2) . . ?
C5 C6 C7 116.2(2) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.8(3) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 118.7 . . ?
C7 C8 C9 122.5(3) . . ?
C9 C8 H8 118.7 . . ?
C8 C9 H9 121.1 . . ?
C10 C9 C8 117.8(3) . . ?
C10 C9 H9 121.1 . . ?
C5 C10 C11 105.4(2) . . ?
C9 C10 C5 119.6(2) . . ?
C9 C10 C11 134.9(2) . . ?
N2 C11 C10 134.9(2) . . ?
N2 C11 C12 117.5(2) . . ?
C10 C11 C12 107.58(19) . . ?
N1 C12 C4 136.0(2) . . ?
N1 C12 C11 116.8(2) . . ?
C4 C12 C11 107.15(19) . . ?
C14 C13 N2 119.0(2) . . ?
C14 C13 C18 123.0(2) . . ?
C18 C13 N2 118.1(2) . . ?
C13 C14 C15 116.9(3) . . ?
C13 C14 C20 122.0(2) . . ?
C15 C14 C20 121.0(3) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.2(3) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.5(3) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 119.4 . . ?
C16 C17 C18 121.3(3) . . ?
C18 C17 H17 119.4 . . ?
C13 C18 C19 121.5(2) . . ?
C17 C18 C13 117.1(3) . . ?
C17 C18 C19 121.3(3) . . ?
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 . . ?
C14 C20 H20 108.1 . . ?
C14 C20 C21 115.1(2) . . ?
C14 C20 C24 113.1(2) . . ?
C21 C20 H20 108.1 . . ?
C24 C20 H20 108.1 . . ?
C24 C20 C21 104.1(2) . . ?
C20 C21 H21A 110.5 . . ?
C20 C21 H21B 110.5 . . ?
H21A C21 H21B 108.7 . . ?
C22 C21 C20 106.1(3) . . ?
C22 C21 H21A 110.5 . . ?
C22 C21 H21B 110.5 . . ?
C21 C22 H22A 110.2 . . ?
C21 C22 H22B 110.2 . . ?
H22A C22 H22B 108.5 . . ?
C23 C22 C21 107.7(3) . . ?
C23 C22 H22A 110.2 . . ?
C23 C22 H22B 110.2 . . ?
C22 C23 H23A 111.1 . . ?
C22 C23 H23B 111.1 . . ?
C22 C23 C24 103.2(3) . . ?
H23A C23 H23B 109.1 . . ?
C24 C23 H23A 111.1 . . ?
C24 C23 H23B 111.1 . . ?
C20 C24 H24A 110.7 . . ?
C20 C24 H24B 110.7 . . ?
C23 C24 C20 105.1(3) . . ?
C23 C24 H24A 110.7 . . ?
C23 C24 H24B 110.7 . . ?
H24A C24 H24B 108.8 . . ?
C26 C25 N1 119.1(2) . . ?
C30 C25 N1 119.1(2) . . ?
C30 C25 C26 121.8(2) . . ?
C25 C26 C32 120.3(2) . . ?
C27 C26 C25 117.8(2) . . ?
C27 C26 C32 121.9(2) . . ?
C26 C27 H27 118.9 . . ?
C28 C27 C26 122.1(2) . . ?
C28 C27 H27 118.9 . . ?
C27 C28 C29 118.3(2) . . ?
C27 C28 C31 120.8(2) . . ?
C29 C28 C31 120.9(2) . . ?
C28 C29 H29 118.9 . . ?
C28 C29 C30 122.2(2) . . ?
C30 C29 H29 118.9 . . ?
C25 C30 C45 120.8(2) . . ?
C29 C30 C25 117.7(2) . . ?
C29 C30 C45 121.5(2) . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C26 C32 H32 105.8 . . ?
C26 C32 C39 112.9(2) . . ?
C33 C32 C26 110.8(2) . . ?
C33 C32 H32 105.8 . . ?
C33 C32 C39 115.0(2) . . ?
C39 C32 H32 105.8 . . ?
C34 C33 C32 119.1(2) . . ?
C38 C33 C32 122.5(2) . . ?
C38 C33 C34 118.4(3) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.7(3) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.1(3) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.0(3) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 120.2 . . ?
C36 C37 C38 119.6(3) . . ?
C38 C37 H37 120.2 . . ?
C33 C38 C37 121.1(3) . . ?
C33 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C40 C39 C32 122.9(3) . . ?
C40 C39 C44 118.1(3) . . ?
C44 C39 C32 118.8(2) . . ?
C39 C40 H40 119.7 . . ?
C39 C40 C41 120.6(3) . . ?
C41 C40 H40 119.7 . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.3(3) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 120.2 . . ?
C41 C42 C43 119.7(3) . . ?
C43 C42 H42 120.2 . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.4(3) . . ?
C44 C43 H43 119.8 . . ?
C39 C44 H44 119.5 . . ?
C43 C44 C39 120.9(3) . . ?
C43 C44 H44 119.5 . . ?
C00E C45 C30 112.0(2) . . ?
C00E C45 H45 106.2 . . ?
C00E C45 C46 113.3(2) . . ?
C30 C45 H45 106.2 . . ?
C30 C45 C46 112.4(2) . . ?
C46 C45 H45 106.2 . . ?
C47 C46 C45 118.2(3) . . ?
C51 C46 C45 123.5(3) . . ?
C51 C46 C47 118.4(3) . . ?
C46 C47 H47 119.8 . . ?
C46 C47 C48 120.4(4) . . ?
C48 C47 H47 119.8 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 119.9(4) . . ?
C49 C48 H48 120.0 . . ?
C48 C49 H49 120.2 . . ?
C50 C49 C48 119.7(3) . . ?
C50 C49 H49 120.2 . . ?
C49 C50 H50 119.4 . . ?
C49 C50 C51 121.3(4) . . ?
C51 C50 H50 119.4 . . ?
C46 C51 C50 120.3(4) . . ?
C46 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C3AA O6 C2AA 106.6(9) . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C2AA C0AA H0AA 109.5 . . ?
C2AA C0AA H0AB 109.5 . . ?
C2AA C0AA H0AC 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
C3AA C1AA H1AA 109.5 . . ?
C3AA C1AA H1AB 109.5 . . ?
C3AA C1AA H1AC 109.5 . . ?
O6 C2AA H2AA 106.4 . . ?
O6 C2AA H2AB 106.4 . . ?
C0AA C2AA O6 123.6(16) . . ?
C0AA C2AA H2AA 106.4 . . ?
C0AA C2AA H2AB 106.4 . . ?
H2AA C2AA H2AB 106.5 . . ?
O6 C3AA C1AA 116.4(13) . . ?
O6 C3AA H3AA 108.2 . . ?
O6 C3AA H3AB 108.2 . . ?
C1AA C3AA H3AA 108.2 . . ?
C1AA C3AA H3AB 108.2 . . ?
H3AA C3AA H3AB 107.4 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ni5
_database_code_depnum_ccdc_archive 'CCDC 1573418'
_audit_update_record             
;
2017-10-10 deposited with the CCDC.
2017-10-17 downloaded from the CCDC.
;
_audit_creation_date             2017-04-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5335)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C58 H50 Br2 N2 Ni, C4 H10 O'
_chemical_formula_sum            'C62 H60 Br2 N2 Ni O'
_chemical_formula_weight         1067.61
_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'
Cl Cl 0.1484 0.1585 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   10.526(2)
_cell_length_b                   17.767(4)
_cell_length_c                   27.812(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.73(3)
_cell_angle_gamma                90.00
_cell_volume                     5183.5(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13926
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4811
_cell_measurement_theta_min      1.3614
_exptl_absorpt_coefficient_mu    1.959
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2208.0
_exptl_crystal_size_max          0.437
_exptl_crystal_size_mid          0.204
_exptl_crystal_size_min          0.052
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.0336
_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       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            70411
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.36
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                11332
_reflns_number_total             11865
_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    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.221
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         11865
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0557
_refine_ls_restrained_S_all      1.221
_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)+(0.0470P)²+7.2649P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1312
_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:
 C19(H19), C46(H46), C32(H32)
2.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C61(H61A,
 H61B), C60(H60A,H60B)
2.c Aromatic/amide H refined with riding coordinates:
 C34(H34), C28(H28), C58(H58), C35(H35), C37(H37), C10(H10), C40(H40),
 C17(H17), C30(H30), C3(H3), C4(H4), C15(H15), C36(H36), C52(H52), C38(H38),
 C44(H44), C42(H42), C41(H41), C48(H48), C5(H5), C54(H54), C56(H56), C8(H8),
 C9(H9), C55(H55), C50(H50), C57(H57), C43(H43), C49(H49), C51(H51)
2.d Idealised Me refined as rotating group:
 C45(H45A,H45B,H45C), C25(H25A,H25B,H25C), C24(H24A,H24B,H24C), C59(H59A,H59B,
 H59C), C62(H62A,H62B,H62C)
;
_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 0.50099(3) 0.855894(19) 0.090308(13) 0.03243(10) Uani 1 d . . .
Br2 Br 0.52891(3) 0.627499(19) 0.116969(13) 0.03384(10) Uani 1 d . . .
Ni1 Ni 0.60388(4) 0.74040(2) 0.086217(14) 0.02417(10) Uani 1 d . . .
N1 N 0.7923(2) 0.75128(13) 0.10714(8) 0.0202(5) Uani 1 d . . .
N2 N 0.6696(2) 0.70767(14) 0.02262(9) 0.0244(5) Uani 1 d . . .
C27 C 0.8841(3) 0.72049(17) 0.18897(11) 0.0228(6) Uani 1 d . . .
C13 C 0.5975(3) 0.67803(17) -0.01983(11) 0.0234(6) Uani 1 d . . .
C11 C 0.8892(3) 0.69495(18) -0.00837(11) 0.0261(6) Uani 1 d . . .
C1 C 0.8606(3) 0.73253(16) 0.07254(10) 0.0218(6) Uani 1 d . . .
C2 C 0.9972(3) 0.72414(17) 0.06781(11) 0.0245(6) Uani 1 d . . .
C7 C 1.0081(3) 0.70278(18) 0.01924(11) 0.0261(6) Uani 1 d . . .
C18 C 0.5236(3) 0.72660(18) -0.05017(11) 0.0248(6) Uani 1 d . . .
C34 C 0.8684(3) 0.90337(18) 0.03194(12) 0.0298(7) Uani 1 d . . .
H34 H 0.7800 0.9029 0.0269 0.036 Uiso 1 calc . . R
C28 C 0.9486(3) 0.74484(18) 0.23207(11) 0.0267(6) Uani 1 d . . .
H28 H 0.9694 0.7098 0.2563 0.032 Uiso 1 calc . . R
C19 C 0.5223(3) 0.81016(18) -0.04218(11) 0.0265(6) Uani 1 d . . .
H19 H 0.5684 0.8205 -0.0108 0.032 Uiso 1 calc . . R
C31 C 0.8837(3) 0.85123(17) 0.16023(11) 0.0223(6) Uani 1 d . . .
C58 C 0.6995(3) 0.6410(2) 0.24717(14) 0.0371(8) Uani 1 d . . .
H58 H 0.6724 0.6877 0.2354 0.044 Uiso 1 calc . . R
C26 C 0.8551(3) 0.77432(17) 0.15298(10) 0.0219(6) Uani 1 d . . .
C29 C 0.9827(3) 0.81943(18) 0.23993(11) 0.0259(6) Uani 1 d . . .
C46 C 0.8495(3) 0.63768(17) 0.18129(11) 0.0246(6) Uani 1 d . . .
H46 H 0.7798 0.6368 0.1557 0.029 Uiso 1 calc . . R
C53 C 0.7958(3) 0.60313(18) 0.22537(12) 0.0275(6) Uani 1 d . . .
C35 C 0.9416(4) 0.9002(2) -0.00739(13) 0.0367(8) Uani 1 d . . .
H35 H 0.9019 0.8974 -0.0385 0.044 Uiso 1 calc . . R
C39 C 0.8298(3) 0.98838(18) 0.14219(11) 0.0273(6) Uani 1 d . . .
C32 C 0.8435(3) 0.90941(17) 0.12110(11) 0.0240(6) Uani 1 d . . .
H32 H 0.7578 0.8947 0.1080 0.029 Uiso 1 calc . . R
C14 C 0.6019(3) 0.60007(18) -0.02820(12) 0.0270(6) Uani 1 d . . .
C12 C 0.7915(3) 0.71056(16) 0.02505(11) 0.0217(6) Uani 1 d . . .
C33 C 0.9264(3) 0.90720(17) 0.07895(11) 0.0254(6) Uani 1 d . . .
C16 C 0.4540(3) 0.6183(2) -0.09956(12) 0.0314(7) Uani 1 d . . .
C37 C 1.1318(3) 0.9055(2) 0.04570(13) 0.0362(8) Uani 1 d . . .
H37 H 1.2203 0.9063 0.0504 0.043 Uiso 1 calc . . R
C10 C 0.8867(3) 0.6776(2) -0.05657(12) 0.0360(8) Uani 1 d . . .
H10 H 0.8100 0.6729 -0.0755 0.043 Uiso 1 calc . . R
C45 C 1.0536(4) 0.8434(2) 0.28673(12) 0.0355(8) Uani 1 d . . .
H45A H 1.0578 0.8020 0.3090 0.053 Uiso 1 calc . . GR
H45B H 1.0098 0.8848 0.3002 0.053 Uiso 1 calc . . GR
H45C H 1.1384 0.8587 0.2808 0.053 Uiso 1 calc . . GR
C25 C 0.6814(3) 0.54691(19) 0.00389(13) 0.0342(7) Uani 1 d . . .
H25A H 0.7700 0.5543 -0.0007 0.051 Uiso 1 calc . . GR
H25B H 0.6579 0.4960 -0.0041 0.051 Uiso 1 calc . . GR
H25C H 0.6672 0.5566 0.0370 0.051 Uiso 1 calc . . GR
C40 C 0.7292(4) 1.0019(2) 0.17064(14) 0.0389(8) Uani 1 d . . .
H40 H 0.6741 0.9628 0.1769 0.047 Uiso 1 calc . . R
C17 C 0.4528(3) 0.69480(19) -0.09006(12) 0.0288(7) Uani 1 d . . .
H17 H 0.4034 0.7262 -0.1108 0.035 Uiso 1 calc . . R
C47 C 0.9586(3) 0.59428(18) 0.16165(12) 0.0293(7) Uani 1 d . . .
C30 C 0.9475(3) 0.87189(18) 0.20385(11) 0.0263(6) Uani 1 d . . .
H30 H 0.9675 0.9223 0.2093 0.032 Uiso 1 calc . . R
C6 C 1.1252(3) 0.6898(2) 0.00029(13) 0.0331(7) Uani 1 d . . .
C3 C 1.1054(3) 0.73048(18) 0.09847(12) 0.0286(7) Uani 1 d . . .
H3 H 1.1006 0.7446 0.1305 0.034 Uiso 1 calc . . R
C4 C 1.2242(3) 0.7151(2) 0.08046(13) 0.0343(8) Uani 1 d . . .
H4 H 1.2978 0.7185 0.1013 0.041 Uiso 1 calc . . R
C15 C 0.5288(3) 0.57214(19) -0.06842(12) 0.0310(7) Uani 1 d . . .
H15 H 0.5302 0.5207 -0.0746 0.037 Uiso 1 calc . . R
C36 C 1.0730(4) 0.9013(2) -0.00049(14) 0.0388(8) Uani 1 d . . .
H36 H 1.1217 0.8992 -0.0269 0.047 Uiso 1 calc . . R
C52 C 1.0797(3) 0.5919(2) 0.18541(15) 0.0390(8) Uani 1 d . . .
H52 H 1.0944 0.6151 0.2153 0.047 Uiso 1 calc . . R
C38 C 1.0591(3) 0.90834(19) 0.08515(13) 0.0309(7) Uani 1 d . . .
H38 H 1.0996 0.9111 0.1161 0.037 Uiso 1 calc . . R
C44 C 0.9105(4) 1.0473(2) 0.13398(14) 0.0399(8) Uani 1 d . . .
H44 H 0.9793 1.0393 0.1157 0.048 Uiso 1 calc . . R
C42 C 0.7918(5) 1.1311(2) 0.18053(16) 0.0517(11) Uani 1 d . . .
H42 H 0.7796 1.1786 0.1933 0.062 Uiso 1 calc . . R
C41 C 0.7101(4) 1.0729(2) 0.18970(16) 0.0495(10) Uani 1 d . . .
H41 H 0.6425 1.0813 0.2086 0.059 Uiso 1 calc . . R
C24 C 0.3753(4) 0.5866(2) -0.14302(14) 0.0430(9) Uani 1 d . . .
H24A H 0.2877 0.5830 -0.1360 0.065 Uiso 1 calc . . GR
H24B H 0.4065 0.5375 -0.1504 0.065 Uiso 1 calc . . GR
H24C H 0.3819 0.6193 -0.1702 0.065 Uiso 1 calc . . GR
C48 C 0.9389(4) 0.5580(2) 0.11731(13) 0.0386(8) Uani 1 d . . .
H48 H 0.8580 0.5576 0.1012 0.046 Uiso 1 calc . . R
C5 C 1.2347(3) 0.6954(2) 0.03332(14) 0.0375(8) Uani 1 d . . .
H5 H 1.3147 0.6856 0.0229 0.045 Uiso 1 calc . . R
C54 C 0.8326(4) 0.5334(2) 0.24365(14) 0.0392(8) Uani 1 d . . .
H54 H 0.8969 0.5071 0.2300 0.047 Uiso 1 calc . . R
C56 C 0.6826(4) 0.5402(3) 0.30375(16) 0.0536(11) Uani 1 d . . .
H56 H 0.6463 0.5194 0.3301 0.064 Uiso 1 calc . . R
C8 C 1.1196(4) 0.6722(2) -0.04951(14) 0.0446(9) Uani 1 d . . .
H8 H 1.1947 0.6640 -0.0641 0.054 Uiso 1 calc . . R
C9 C 1.0051(4) 0.6671(3) -0.07640(14) 0.0468(10) Uani 1 d . . .
H9 H 1.0050 0.6563 -0.1091 0.056 Uiso 1 calc . . R
C55 C 0.7754(4) 0.5020(3) 0.28192(16) 0.0520(11) Uani 1 d . . .
H55 H 0.8003 0.4544 0.2930 0.062 Uiso 1 calc . . R
C50 C 1.1592(5) 0.5212(3) 0.12060(19) 0.0614(13) Uani 1 d . . .
H50 H 1.2261 0.4976 0.1067 0.074 Uiso 1 calc . . R
C57 C 0.6437(4) 0.6102(2) 0.28594(16) 0.0484(10) Uani 1 d . . .
H57 H 0.5801 0.6365 0.3001 0.058 Uiso 1 calc . . R
C43 C 0.8905(5) 1.1186(2) 0.15270(16) 0.0502(10) Uani 1 d . . .
H43 H 0.9448 1.1580 0.1462 0.060 Uiso 1 calc . . R
C49 C 1.0394(5) 0.5223(2) 0.09689(17) 0.0560(12) Uani 1 d . . .
H49 H 1.0252 0.4991 0.0670 0.067 Uiso 1 calc . . R
C51 C 1.1794(4) 0.5554(2) 0.16534(18) 0.0529(11) Uani 1 d . . .
H51 H 1.2598 0.5539 0.1819 0.064 Uiso 1 calc . . R
C23 C 0.3905(3) 0.8469(2) -0.04246(14) 0.0362(8) Uani 1 d . . .
H23A H 0.3349 0.8299 -0.0699 0.043 Uiso 1 calc . . R
H23B H 0.3509 0.8355 -0.0130 0.043 Uiso 1 calc . . R
C20 C 0.5843(4) 0.8563(2) -0.08023(15) 0.0426(9) Uani 1 d . . .
H20A H 0.6765 0.8527 -0.0758 0.051 Uiso 1 calc . . R
H20B H 0.5560 0.8393 -0.1125 0.051 Uiso 1 calc . . R
C21 C 0.5404(5) 0.9367(2) -0.07208(17) 0.0511(10) Uani 1 d . . .
H21A H 0.5237 0.9626 -0.1026 0.061 Uiso 1 calc . . R
H21B H 0.6051 0.9643 -0.0525 0.061 Uiso 1 calc . . R
C22 C 0.4184(4) 0.9304(2) -0.04610(15) 0.0447(9) Uani 1 d . . .
H22A H 0.4305 0.9527 -0.0142 0.054 Uiso 1 calc . . R
H22B H 0.3485 0.9560 -0.0642 0.054 Uiso 1 calc . . R
O1 O 0.5325(3) 0.80210(16) 0.26815(10) 0.0443(6) Uani 1 d . . .
C59 C 0.7153(4) 0.8261(4) 0.32210(17) 0.0676(14) Uani 1 d . . .
H59A H 0.7491 0.7763 0.3187 0.101 Uiso 1 calc . . GR
H59B H 0.6600 0.8266 0.3479 0.101 Uiso 1 calc . . GR
H59C H 0.7841 0.8608 0.3292 0.101 Uiso 1 calc . . GR
C62 C 0.3514(5) 0.7653(4) 0.2170(2) 0.0841(19) Uani 1 d . . .
H62A H 0.3014 0.7780 0.1877 0.126 Uiso 1 calc . . GR
H62B H 0.2999 0.7696 0.2438 0.126 Uiso 1 calc . . GR
H62C H 0.3817 0.7145 0.2150 0.126 Uiso 1 calc . . GR
C61 C 0.4623(5) 0.8176(4) 0.22405(17) 0.0705(15) Uani 1 d . . .
H61A H 0.5166 0.8117 0.1978 0.085 Uiso 1 calc . . R
H61B H 0.4322 0.8692 0.2239 0.085 Uiso 1 calc . . R
C60 C 0.6413(4) 0.8488(3) 0.27582(18) 0.0573(12) Uani 1 d . . .
H60A H 0.6152 0.9010 0.2777 0.069 Uiso 1 calc . . R
H60B H 0.6943 0.8437 0.2491 0.069 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 2.3274(6) . ?
Br2 Ni1 2.3428(7) . ?
Ni1 N1 2.029(2) . ?
Ni1 N2 2.036(3) . ?
N1 C1 1.292(4) . ?
N1 C26 1.446(4) . ?
N2 C13 1.449(4) . ?
N2 C12 1.281(4) . ?
C27 C28 1.397(4) . ?
C27 C26 1.400(4) . ?
C27 C46 1.526(4) . ?
C13 C18 1.398(4) . ?
C13 C14 1.406(4) . ?
C11 C7 1.420(4) . ?
C11 C12 1.468(4) . ?
C11 C10 1.374(4) . ?
C1 C2 1.463(4) . ?
C1 C12 1.506(4) . ?
C2 C7 1.417(4) . ?
C2 C3 1.369(4) . ?
C7 C6 1.399(4) . ?
C18 C19 1.501(4) . ?
C18 C17 1.403(4) . ?
C34 C35 1.390(5) . ?
C34 C33 1.398(4) . ?
C28 C29 1.386(4) . ?
C19 C23 1.533(5) . ?
C19 C20 1.527(5) . ?
C31 C26 1.410(4) . ?
C31 C32 1.535(4) . ?
C31 C30 1.387(4) . ?
C58 C53 1.396(5) . ?
C58 C57 1.382(5) . ?
C29 C45 1.507(4) . ?
C29 C30 1.397(4) . ?
C46 C53 1.521(4) . ?
C46 C47 1.521(4) . ?
C53 C54 1.382(5) . ?
C35 C36 1.381(5) . ?
C39 C32 1.532(4) . ?
C39 C40 1.394(5) . ?
C39 C44 1.379(5) . ?
C32 C33 1.518(4) . ?
C14 C25 1.506(5) . ?
C14 C15 1.395(4) . ?
C33 C38 1.394(4) . ?
C16 C17 1.386(5) . ?
C16 C15 1.389(5) . ?
C16 C24 1.516(5) . ?
C37 C36 1.381(5) . ?
C37 C38 1.389(5) . ?
C10 C9 1.416(5) . ?
C40 C41 1.391(5) . ?
C47 C52 1.387(5) . ?
C47 C48 1.392(5) . ?
C6 C5 1.417(5) . ?
C6 C8 1.416(5) . ?
C3 C4 1.412(4) . ?
C4 C5 1.370(5) . ?
C52 C51 1.389(5) . ?
C44 C43 1.393(5) . ?
C42 C41 1.381(6) . ?
C42 C43 1.363(6) . ?
C48 C49 1.393(6) . ?
C54 C55 1.383(5) . ?
C56 C55 1.371(6) . ?
C56 C57 1.389(6) . ?
C8 C9 1.368(6) . ?
C50 C49 1.374(7) . ?
C50 C51 1.386(7) . ?
C23 C22 1.518(5) . ?
C20 C21 1.524(5) . ?
C21 C22 1.528(6) . ?
O1 C61 1.406(5) . ?
O1 C60 1.416(5) . ?
C59 C60 1.504(7) . ?
C62 C61 1.493(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Ni1 Br2 124.39(3) . . ?
N1 Ni1 Br1 110.47(7) . . ?
N1 Ni1 Br2 109.11(7) . . ?
N1 Ni1 N2 83.26(10) . . ?
N2 Ni1 Br1 119.14(8) . . ?
N2 Ni1 Br2 102.79(8) . . ?
C1 N1 Ni1 110.65(19) . . ?
C1 N1 C26 119.2(2) . . ?
C26 N1 Ni1 130.13(19) . . ?
C13 N2 Ni1 128.25(19) . . ?
C12 N2 Ni1 110.7(2) . . ?
C12 N2 C13 120.9(3) . . ?
C28 C27 C26 117.7(3) . . ?
C28 C27 C46 120.8(3) . . ?
C26 C27 C46 121.5(3) . . ?
C18 C13 N2 119.7(3) . . ?
C18 C13 C14 122.2(3) . . ?
C14 C13 N2 118.1(3) . . ?
C7 C11 C12 105.7(3) . . ?
C10 C11 C7 119.6(3) . . ?
C10 C11 C12 134.6(3) . . ?
N1 C1 C2 134.8(3) . . ?
N1 C1 C12 117.5(3) . . ?
C2 C1 C12 107.6(2) . . ?
C7 C2 C1 105.7(3) . . ?
C3 C2 C1 135.1(3) . . ?
C3 C2 C7 119.2(3) . . ?
C2 C7 C11 113.9(3) . . ?
C6 C7 C11 123.0(3) . . ?
C6 C7 C2 123.1(3) . . ?
C13 C18 C19 122.2(3) . . ?
C13 C18 C17 117.5(3) . . ?
C17 C18 C19 120.3(3) . . ?
C35 C34 C33 120.7(3) . . ?
C29 C28 C27 122.2(3) . . ?
C18 C19 C23 116.1(3) . . ?
C18 C19 C20 114.8(3) . . ?
C20 C19 C23 101.9(3) . . ?
C26 C31 C32 120.5(3) . . ?
C30 C31 C26 117.6(3) . . ?
C30 C31 C32 121.8(3) . . ?
C57 C58 C53 121.3(4) . . ?
C27 C26 N1 119.6(3) . . ?
C27 C26 C31 121.9(3) . . ?
C31 C26 N1 118.5(3) . . ?
C28 C29 C45 120.6(3) . . ?
C28 C29 C30 118.3(3) . . ?
C30 C29 C45 121.0(3) . . ?
C53 C46 C27 112.1(3) . . ?
C53 C46 C47 115.2(3) . . ?
C47 C46 C27 111.1(3) . . ?
C58 C53 C46 119.2(3) . . ?
C54 C53 C58 117.6(3) . . ?
C54 C53 C46 123.2(3) . . ?
C36 C35 C34 120.2(3) . . ?
C40 C39 C32 118.3(3) . . ?
C44 C39 C32 123.6(3) . . ?
C44 C39 C40 118.1(3) . . ?
C39 C32 C31 112.0(2) . . ?
C33 C32 C31 112.8(2) . . ?
C33 C32 C39 113.4(3) . . ?
C13 C14 C25 123.0(3) . . ?
C15 C14 C13 117.4(3) . . ?
C15 C14 C25 119.7(3) . . ?
N2 C12 C11 135.2(3) . . ?
N2 C12 C1 117.8(3) . . ?
C11 C12 C1 106.9(2) . . ?
C34 C33 C32 119.3(3) . . ?
C38 C33 C34 118.2(3) . . ?
C38 C33 C32 122.6(3) . . ?
C17 C16 C15 118.3(3) . . ?
C17 C16 C24 120.2(3) . . ?
C15 C16 C24 121.5(3) . . ?
C36 C37 C38 120.2(3) . . ?
C11 C10 C9 117.6(3) . . ?
C41 C40 C39 120.8(4) . . ?
C16 C17 C18 122.2(3) . . ?
C52 C47 C46 122.4(3) . . ?
C52 C47 C48 118.1(3) . . ?
C48 C47 C46 119.4(3) . . ?
C31 C30 C29 122.2(3) . . ?
C7 C6 C5 116.1(3) . . ?
C7 C6 C8 116.0(3) . . ?
C8 C6 C5 128.0(3) . . ?
C2 C3 C4 118.6(3) . . ?
C5 C4 C3 122.2(3) . . ?
C16 C15 C14 122.5(3) . . ?
C35 C36 C37 119.8(3) . . ?
C47 C52 C51 121.2(4) . . ?
C37 C38 C33 120.9(3) . . ?
C39 C44 C43 121.0(4) . . ?
C43 C42 C41 119.9(4) . . ?
C42 C41 C40 119.8(4) . . ?
C47 C48 C49 120.6(4) . . ?
C4 C5 C6 120.8(3) . . ?
C53 C54 C55 121.2(3) . . ?
C55 C56 C57 119.0(4) . . ?
C9 C8 C6 120.9(3) . . ?
C8 C9 C10 122.9(3) . . ?
C56 C55 C54 120.8(4) . . ?
C49 C50 C51 119.4(4) . . ?
C58 C57 C56 120.0(4) . . ?
C42 C43 C44 120.3(4) . . ?
C50 C49 C48 120.6(4) . . ?
C50 C51 C52 120.0(4) . . ?
C22 C23 C19 103.7(3) . . ?
C21 C20 C19 104.3(3) . . ?
C20 C21 C22 106.2(3) . . ?
C23 C22 C21 106.2(3) . . ?
C61 O1 C60 112.1(4) . . ?
O1 C61 C62 110.0(5) . . ?
O1 C60 C59 109.1(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
#==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_Ni3
_database_code_depnum_ccdc_archive 'CCDC 1573417'
_audit_update_record             
;
2017-10-10 deposited with the CCDC.
2017-10-17 downloaded from the CCDC.
;
_audit_creation_date             2017-06-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C60 H54 Br2 N2 Ni, C H2 Cl2'
_chemical_formula_sum            'C61 H56 Br2 Cl2 N2 Ni'
_chemical_formula_weight         1106.51
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   10.987(2)
_cell_length_b                   12.500(3)
_cell_length_c                   19.151(4)
_cell_angle_alpha                102.42(3)
_cell_angle_beta                 93.70(3)
_cell_angle_gamma                93.95(3)
_cell_volume                     2553.9(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8957
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.5897
_cell_measurement_theta_min      1.6743
_exptl_absorpt_coefficient_mu    2.091
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.8236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.326
_exptl_crystal_size_mid          0.312
_exptl_crystal_size_min          0.123
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28595
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.09
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                10619
_reflns_number_total             11649
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         11649
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0439
_refine_ls_restrained_S_all      1.075
_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)+(0.0430P)²+2.6329P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1077
_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. Restrained distances
 Cl1-C60 = Cl2-C61 = Cl3-C60 = Cl4-C61
 1.77 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Cl1 \\sim Cl3 \\sim C60 \\sim C61 \\sim Cl2 \\sim Cl4: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.04
Uanis(Cl1) \\sim Ueq, Uanis(Cl3) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C61)
\\sim Ueq, Uanis(Cl2) \\sim Ueq, Uanis(Cl4) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Others
 Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(Cl2)=Sof(Cl4)=1-FVAR(1)
 Sof(Cl1)=Sof(Cl3)=Sof(C60)=Sof(H60A)=Sof(H60B)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C0AA(H0AA), C34(H34), C47(H47)
5.b Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C24(H24A,H24B), C23(H23A,H23B), C22(H22A,H22B), C21(H21A,
 H21B), C20(H20A,H20B), C19(H19A,H19B), C60(H60A,H60B), C61(H61A,H61B)
5.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C9(H9), C8(H8), C5(H5), C4(H4), C3(H3), C15(H15), C16(H16),
 C17(H17), C31(H31), C29(H29), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46),
  C40(H40), C39(H39), C38(H38), C37(H37), C36(H36), C55(H55), C56(H56),
 C57(H57), C58(H58), C59(H59), C53(H53), C52(H52), C51(H51), C50(H50), C49(H49)
5.d Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C33(H33A,H33B,H33C)
;
_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
_atom_site_refinement_flags_adp
Br2 Br -0.01727(2) 0.70812(2) 0.349534(13) 0.03053(7) Uani 1 d . . . .
Br1 Br -0.03771(3) 0.72597(3) 0.137874(15) 0.03929(8) Uani 1 d . . . .
Ni1 Ni 0.06798(3) 0.68922(2) 0.239504(16) 0.02245(8) Uani 1 d . . . .
N1 N 0.24963(18) 0.74030(16) 0.25181(10) 0.0205(4) Uani 1 d . . . .
N2 N 0.13156(18) 0.53973(16) 0.20810(10) 0.0210(4) Uani 1 d . . . .
C12 C 0.2489(2) 0.54562(18) 0.21299(12) 0.0209(4) Uani 1 d . . . .
C1 C 0.3156(2) 0.65851(19) 0.23980(12) 0.0209(4) Uani 1 d . . . .
C2 C 0.4469(2) 0.6439(2) 0.24086(13) 0.0247(5) Uani 1 d . . . .
C7 C 0.4562(2) 0.5301(2) 0.21358(13) 0.0251(5) Uani 1 d . . . .
C11 C 0.3417(2) 0.4669(2) 0.19612(13) 0.0252(5) Uani 1 d . . . .
C10 C 0.3380(3) 0.3550(2) 0.16900(15) 0.0323(6) Uani 1 d . . . .
H10 H 0.2639 0.3121 0.1571 0.039 Uiso 1 calc . . R .
C9 C 0.4510(3) 0.3081(2) 0.15991(17) 0.0398(7) Uani 1 d . . . .
H9 H 0.4501 0.2327 0.1421 0.048 Uiso 1 calc . . R .
C8 C 0.5623(3) 0.3690(2) 0.17626(17) 0.0393(7) Uani 1 d . . . .
H8 H 0.6342 0.3344 0.1690 0.047 Uiso 1 calc . . R .
C6 C 0.5684(2) 0.4841(2) 0.20416(15) 0.0323(6) Uani 1 d . . . .
C5 C 0.6747(3) 0.5586(3) 0.22349(16) 0.0386(7) Uani 1 d . . . .
H5 H 0.7515 0.5327 0.2171 0.046 Uiso 1 calc . . R .
C4 C 0.6659(2) 0.6678(3) 0.25139(17) 0.0377(6) Uani 1 d . . . .
H4 H 0.7375 0.7141 0.2646 0.045 Uiso 1 calc . . R .
C3 C 0.5522(2) 0.7129(2) 0.26094(14) 0.0300(5) Uani 1 d . . . .
H3 H 0.5486 0.7874 0.2803 0.036 Uiso 1 calc . . R .
C13 C 0.0572(2) 0.44040(18) 0.17366(12) 0.0212(4) Uani 1 d . . . .
C14 C 0.0501(2) 0.4115(2) 0.09836(13) 0.0262(5) Uani 1 d . . . .
C15 C -0.0319(3) 0.3234(2) 0.06387(14) 0.0328(6) Uani 1 d . . . .
H15 H -0.0385 0.3024 0.0141 0.039 Uiso 1 calc . . R .
C16 C -0.1039(3) 0.2665(2) 0.10308(16) 0.0364(6) Uani 1 d . . . .
H16 H -0.1608 0.2097 0.0794 0.044 Uiso 1 calc . . R .
C17 C -0.0917(3) 0.2939(2) 0.17701(15) 0.0330(6) Uani 1 d . . . .
H17 H -0.1382 0.2529 0.2024 0.040 Uiso 1 calc . . R .
C18 C -0.0105(2) 0.3823(2) 0.21493(13) 0.0253(5) Uani 1 d . . . .
C0AA C 0.0078(2) 0.4062(2) 0.29628(13) 0.0261(5) Uani 1 d . . . .
H0AA H 0.0414 0.4830 0.3121 0.031 Uiso 1 calc . . R .
C26 C -0.1153(3) 0.3967(3) 0.32993(15) 0.0343(6) Uani 1 d . . . .
H26A H -0.1714 0.4404 0.3094 0.041 Uiso 1 calc . . R .
H26B H -0.1490 0.3207 0.3160 0.041 Uiso 1 calc . . R .
C24 C -0.1111(3) 0.4329(3) 0.41213(16) 0.0389(6) Uani 1 d . . . .
H24A H -0.0357 0.4786 0.4294 0.047 Uiso 1 calc . . R .
H24B H -0.1786 0.4776 0.4246 0.047 Uiso 1 calc . . R .
C23 C -0.1185(3) 0.3382(3) 0.45078(16) 0.0421(7) Uani 1 d . . . .
H23A H -0.0998 0.3686 0.5017 0.050 Uiso 1 calc . . R .
H23B H -0.2026 0.3061 0.4444 0.050 Uiso 1 calc . . R .
C22 C -0.0367(3) 0.2467(3) 0.42825(17) 0.0427(7) Uani 1 d . . . .
H22A H -0.0562 0.1898 0.4541 0.051 Uiso 1 calc . . R .
H22B H -0.0567 0.2150 0.3776 0.051 Uiso 1 calc . . R .
C21 C 0.0994(3) 0.2776(3) 0.43992(16) 0.0404(7) Uani 1 d . . . .
H21A H 0.1405 0.2104 0.4291 0.048 Uiso 1 calc . . R .
H21B H 0.1190 0.3102 0.4905 0.048 Uiso 1 calc . . R .
C20 C 0.1537(3) 0.3572(3) 0.39649(16) 0.0382(6) Uani 1 d . . . .
H20A H 0.1365 0.4312 0.4190 0.046 Uiso 1 calc . . R .
H20B H 0.2420 0.3550 0.3996 0.046 Uiso 1 calc . . R .
C19 C 0.1074(2) 0.3347(2) 0.31696(14) 0.0303(5) Uani 1 d . . . .
H19A H 0.0755 0.2582 0.3022 0.036 Uiso 1 calc . . R .
H19B H 0.1770 0.3443 0.2895 0.036 Uiso 1 calc . . R .
C27 C 0.1274(3) 0.4733(2) 0.05529(14) 0.0318(6) Uani 1 d . . . .
H27A H 0.1115 0.5494 0.0662 0.048 Uiso 1 calc . . GR .
H27B H 0.1075 0.4430 0.0051 0.048 Uiso 1 calc . . GR .
H27C H 0.2124 0.4669 0.0672 0.048 Uiso 1 calc . . GR .
C25 C 0.3058(2) 0.85223(18) 0.27353(12) 0.0197(4) Uani 1 d . . . .
C32 C 0.3287(2) 0.90018(19) 0.34640(13) 0.0221(5) Uani 1 d . . . .
C31 C 0.3796(2) 1.0091(2) 0.36578(13) 0.0254(5) Uani 1 d . . . .
H31 H 0.3979 1.0417 0.4141 0.031 Uiso 1 calc . . R .
C30 C 0.4037(2) 1.0698(2) 0.31461(14) 0.0276(5) Uani 1 d . . . .
C29 C 0.3776(2) 1.0196(2) 0.24232(14) 0.0277(5) Uani 1 d . . . .
H29 H 0.3938 1.0599 0.2079 0.033 Uiso 1 calc . . R .
C28 C 0.3279(2) 0.91077(19) 0.21985(13) 0.0229(5) Uani 1 d . . . .
C33 C 0.4553(3) 1.1885(2) 0.33618(16) 0.0387(7) Uani 1 d . . . .
H33A H 0.4463 1.2164 0.3862 0.058 Uiso 1 calc . . GR .
H33B H 0.4119 1.2312 0.3083 0.058 Uiso 1 calc . . GR .
H33C H 0.5405 1.1934 0.3277 0.058 Uiso 1 calc . . GR .
C34 C 0.2971(2) 0.83590(19) 0.40351(12) 0.0228(5) Uani 1 d . . . .
H34 H 0.2210 0.7903 0.3845 0.027 Uiso 1 calc . . R .
C41 C 0.3917(2) 0.7563(2) 0.41407(12) 0.0251(5) Uani 1 d . . . .
C42 C 0.3551(3) 0.6457(2) 0.40882(15) 0.0328(6) Uani 1 d . . . .
H42 H 0.2728 0.6208 0.3986 0.039 Uiso 1 calc . . R .
C43 C 0.4404(3) 0.5722(3) 0.41868(19) 0.0462(8) Uani 1 d . . . .
H43 H 0.4150 0.4985 0.4149 0.055 Uiso 1 calc . . R .
C44 C 0.5632(3) 0.6082(3) 0.4341(2) 0.0498(8) Uani 1 d . . . .
H44 H 0.6202 0.5589 0.4407 0.060 Uiso 1 calc . . R .
C45 C 0.6004(3) 0.7174(3) 0.43964(18) 0.0421(7) Uani 1 d . . . .
H45 H 0.6828 0.7417 0.4499 0.051 Uiso 1 calc . . R .
C46 C 0.5158(2) 0.7913(2) 0.42997(15) 0.0314(5) Uani 1 d . . . .
H46 H 0.5420 0.8650 0.4341 0.038 Uiso 1 calc . . R .
C35 C 0.2680(2) 0.91102(19) 0.47381(13) 0.0244(5) Uani 1 d . . . .
C40 C 0.1779(3) 0.9834(2) 0.47229(14) 0.0306(5) Uani 1 d . . . .
H40 H 0.1379 0.9865 0.4286 0.037 Uiso 1 calc . . R .
C39 C 0.1465(3) 1.0514(2) 0.53480(15) 0.0339(6) Uani 1 d . . . .
H39 H 0.0870 1.1003 0.5326 0.041 Uiso 1 calc . . R .
C38 C 0.2039(3) 1.0461(2) 0.60042(15) 0.0356(6) Uani 1 d . . . .
H38 H 0.1831 1.0914 0.6424 0.043 Uiso 1 calc . . R .
C37 C 0.2917(3) 0.9736(2) 0.60309(15) 0.0354(6) Uani 1 d . . . .
H37 H 0.3298 0.9693 0.6471 0.042 Uiso 1 calc . . R .
C36 C 0.3240(2) 0.9063(2) 0.54009(14) 0.0294(5) Uani 1 d . . . .
H36 H 0.3838 0.8577 0.5425 0.035 Uiso 1 calc . . R .
C54 C 0.3893(3) 0.7871(2) 0.10511(14) 0.0303(5) Uani 1 d . . . .
C55 C 0.5129(3) 0.8084(3) 0.12454(17) 0.0400(7) Uani 1 d . . . .
H55 H 0.5412 0.8671 0.1621 0.048 Uiso 1 calc . . R .
C56 C 0.5966(4) 0.7413(3) 0.0874(2) 0.0583(10) Uani 1 d . . . .
H56 H 0.6799 0.7544 0.1013 0.070 Uiso 1 calc . . R .
C57 C 0.5553(5) 0.6571(3) 0.0312(2) 0.0682(13) Uani 1 d . . . .
H57 H 0.6109 0.6136 0.0065 0.082 Uiso 1 calc . . R .
C58 C 0.4332(5) 0.6361(3) 0.0108(2) 0.0641(12) Uani 1 d . . . .
H58 H 0.4060 0.5789 -0.0280 0.077 Uiso 1 calc . . R .
C59 C 0.3498(4) 0.6996(2) 0.04760(16) 0.0440(7) Uani 1 d . . . .
H59 H 0.2666 0.6839 0.0340 0.053 Uiso 1 calc . . R .
C47 C 0.2950(2) 0.8592(2) 0.14033(12) 0.0242(5) Uani 1 d . . . .
H47 H 0.2198 0.8110 0.1378 0.029 Uiso 1 calc . . R .
C48 C 0.2640(2) 0.9456(2) 0.09732(13) 0.0267(5) Uani 1 d . . . .
C53 C 0.1543(4) 0.9885(4) 0.1019(3) 0.0867(18) Uani 1 d . . . .
H53 H 0.0979 0.9636 0.1303 0.104 Uiso 1 calc . . R .
C52 C 0.1240(4) 1.0684(5) 0.0655(4) 0.101(2) Uani 1 d . . . .
H52 H 0.0482 1.0967 0.0703 0.121 Uiso 1 calc . . R .
C51 C 0.2022(3) 1.1064(3) 0.02301(18) 0.0475(8) Uani 1 d . . . .
H51 H 0.1815 1.1603 -0.0013 0.057 Uiso 1 calc . . R .
C50 C 0.3107(4) 1.0635(4) 0.0172(2) 0.0722(13) Uani 1 d . . . .
H50 H 0.3663 1.0880 -0.0117 0.087 Uiso 1 calc . . R .
C49 C 0.3416(3) 0.9828(3) 0.0537(2) 0.0610(11) Uani 1 d . . . .
H49 H 0.4169 0.9537 0.0481 0.073 Uiso 1 calc . . R .
Cl1 Cl 0.3162(3) 0.9294(2) 0.8194(3) 0.1179(16) Uani 0.607(6) d A 1 D U
Cl3 Cl 0.0777(4) 0.96500(19) 0.75289(12) 0.0927(13) Uani 0.607(6) d A 1 D U
C60 C 0.1804(6) 0.9975(5) 0.8293(4) 0.067(2) Uani 0.607(6) d A 1 D U
H60A H 0.1401 0.9785 0.8692 0.080 Uiso 0.607(6) calc A 1 R .
H60B H 0.2018 1.0762 0.8412 0.080 Uiso 0.607(6) calc A 1 R .
C61 C 0.0966(10) 0.9967(12) 0.8066(6) 0.092(4) Uani 0.393(6) d A 2 D U
H61A H 0.1066 1.0703 0.8367 0.110 Uiso 0.393(6) calc A 2 R .
H61B H 0.0630 0.9479 0.8349 0.110 Uiso 0.393(6) calc A 2 R .
Cl2 Cl 0.2425(7) 0.9569(4) 0.7834(3) 0.107(2) Uani 0.393(6) d A 2 D U
Cl4 Cl -0.0124(6) 0.9956(4) 0.7321(3) 0.1025(18) Uani 0.393(6) d A 2 D U


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br2 Ni1 2.3333(7) . ?
Br1 Ni1 2.3481(8) . ?
Ni1 N1 2.036(2) . ?
Ni1 N2 2.023(2) . ?
N1 C1 1.283(3) . ?
N1 C25 1.452(3) . ?
N2 C12 1.283(3) . ?
N2 C13 1.443(3) . ?
C12 C1 1.513(3) . ?
C12 C11 1.468(3) . ?
C1 C2 1.466(3) . ?
C2 C7 1.419(3) . ?
C2 C3 1.376(4) . ?
C7 C11 1.420(4) . ?
C7 C6 1.402(3) . ?
C11 C10 1.380(4) . ?
C10 H10 0.9300 . ?
C10 C9 1.415(4) . ?
C9 H9 0.9300 . ?
C9 C8 1.376(5) . ?
C8 H8 0.9300 . ?
C8 C6 1.418(4) . ?
C6 C5 1.420(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.368(5) . ?
C4 H4 0.9300 . ?
C4 C3 1.412(4) . ?
C3 H3 0.9300 . ?
C13 C14 1.405(3) . ?
C13 C18 1.398(3) . ?
C14 C15 1.391(4) . ?
C14 C27 1.507(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.387(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.379(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.406(4) . ?
C18 C0AA 1.519(3) . ?
C0AA H0AA 0.9800 . ?
C0AA C26 1.543(4) . ?
C0AA C19 1.544(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C24 1.538(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C23 1.525(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C22 1.510(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C21 1.508(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C20 1.542(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C19 1.534(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C25 C32 1.394(3) . ?
C25 C28 1.408(3) . ?
C32 C31 1.398(3) . ?
C32 C34 1.533(3) . ?
C31 H31 0.9300 . ?
C31 C30 1.390(3) . ?
C30 C29 1.394(4) . ?
C30 C33 1.511(3) . ?
C29 H29 0.9300 . ?
C29 C28 1.396(3) . ?
C28 C47 1.530(3) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34 0.9800 . ?
C34 C41 1.521(3) . ?
C34 C35 1.533(3) . ?
C41 C42 1.393(4) . ?
C41 C46 1.397(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.389(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.384(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.377(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.386(4) . ?
C46 H46 0.9300 . ?
C35 C40 1.389(4) . ?
C35 C36 1.389(3) . ?
C40 H40 0.9300 . ?
C40 C39 1.389(4) . ?
C39 H39 0.9300 . ?
C39 C38 1.385(4) . ?
C38 H38 0.9300 . ?
C38 C37 1.375(4) . ?
C37 H37 0.9300 . ?
C37 C36 1.396(4) . ?
C36 H36 0.9300 . ?
C54 C55 1.377(4) . ?
C54 C59 1.397(4) . ?
C54 C47 1.516(4) . ?
C55 H55 0.9300 . ?
C55 C56 1.411(5) . ?
C56 H56 0.9300 . ?
C56 C57 1.362(6) . ?
C57 H57 0.9300 . ?
C57 C58 1.364(7) . ?
C58 H58 0.9300 . ?
C58 C59 1.382(5) . ?
C59 H59 0.9300 . ?
C47 H47 0.9800 . ?
C47 C48 1.536(3) . ?
C48 C53 1.353(4) . ?
C48 C49 1.358(4) . ?
C53 H53 0.9300 . ?
C53 C52 1.383(5) . ?
C52 H52 0.9300 . ?
C52 C51 1.350(6) . ?
C51 H51 0.9300 . ?
C51 C50 1.342(5) . ?
C50 H50 0.9300 . ?
C50 C49 1.393(4) . ?
C49 H49 0.9300 . ?
Cl1 C60 1.769(6) . ?
Cl3 C60 1.746(6) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 Cl2 1.766(8) . ?
C61 Cl4 1.799(9) . ?

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 122.28(2) . . ?
N1 Ni1 Br2 111.89(6) . . ?
N1 Ni1 Br1 114.50(6) . . ?
N2 Ni1 Br2 111.75(6) . . ?
N2 Ni1 Br1 106.52(6) . . ?
N2 Ni1 N1 82.61(8) . . ?
C1 N1 Ni1 111.34(16) . . ?
C1 N1 C25 120.8(2) . . ?
C25 N1 Ni1 127.80(15) . . ?
C12 N2 Ni1 111.77(16) . . ?
C12 N2 C13 122.6(2) . . ?
C13 N2 Ni1 124.96(15) . . ?
N2 C12 C1 117.1(2) . . ?
N2 C12 C11 135.3(2) . . ?
C11 C12 C1 107.5(2) . . ?
N1 C1 C12 116.9(2) . . ?
N1 C1 C2 136.1(2) . . ?
C2 C1 C12 106.87(19) . . ?
C7 C2 C1 106.0(2) . . ?
C3 C2 C1 134.8(2) . . ?
C3 C2 C7 119.2(2) . . ?
C2 C7 C11 114.1(2) . . ?
C6 C7 C2 123.1(2) . . ?
C6 C7 C11 122.8(2) . . ?
C7 C11 C12 105.5(2) . . ?
C10 C11 C12 134.7(2) . . ?
C10 C11 C7 119.9(2) . . ?
C11 C10 H10 121.3 . . ?
C11 C10 C9 117.5(3) . . ?
C9 C10 H10 121.3 . . ?
C10 C9 H9 118.5 . . ?
C8 C9 C10 123.0(3) . . ?
C8 C9 H9 118.5 . . ?
C9 C8 H8 119.7 . . ?
C9 C8 C6 120.5(3) . . ?
C6 C8 H8 119.7 . . ?
C7 C6 C8 116.3(3) . . ?
C7 C6 C5 115.9(3) . . ?
C8 C6 C5 127.7(3) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 C6 121.0(3) . . ?
C4 C5 H5 119.5 . . ?
C5 C4 H4 118.8 . . ?
C5 C4 C3 122.4(3) . . ?
C3 C4 H4 118.8 . . ?
C2 C3 C4 118.3(3) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C14 C13 N2 117.0(2) . . ?
C18 C13 N2 119.8(2) . . ?
C18 C13 C14 123.1(2) . . ?
C13 C14 C27 122.0(2) . . ?
C15 C14 C13 117.8(2) . . ?
C15 C14 C27 120.2(2) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(2) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.3(3) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.7(2) . . ?
C18 C17 H17 119.2 . . ?
C13 C18 C17 116.4(2) . . ?
C13 C18 C0AA 122.7(2) . . ?
C17 C18 C0AA 120.7(2) . . ?
C18 C0AA H0AA 106.8 . . ?
C18 C0AA C26 111.3(2) . . ?
C18 C0AA C19 107.9(2) . . ?
C26 C0AA H0AA 106.8 . . ?
C26 C0AA C19 116.7(2) . . ?
C19 C0AA H0AA 106.8 . . ?
C0AA C26 H26A 108.2 . . ?
C0AA C26 H26B 108.2 . . ?
H26A C26 H26B 107.3 . . ?
C24 C26 C0AA 116.4(2) . . ?
C24 C26 H26A 108.2 . . ?
C24 C26 H26B 108.2 . . ?
C26 C24 H24A 108.7 . . ?
C26 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
C23 C24 C26 114.4(3) . . ?
C23 C24 H24A 108.7 . . ?
C23 C24 H24B 108.7 . . ?
C24 C23 H23A 108.0 . . ?
C24 C23 H23B 108.0 . . ?
H23A C23 H23B 107.2 . . ?
C22 C23 C24 117.2(2) . . ?
C22 C23 H23A 108.0 . . ?
C22 C23 H23B 108.0 . . ?
C23 C22 H22A 108.1 . . ?
C23 C22 H22B 108.1 . . ?
H22A C22 H22B 107.3 . . ?
C21 C22 C23 116.6(3) . . ?
C21 C22 H22A 108.1 . . ?
C21 C22 H22B 108.1 . . ?
C22 C21 H21A 108.0 . . ?
C22 C21 H21B 108.0 . . ?
C22 C21 C20 117.3(2) . . ?
H21A C21 H21B 107.2 . . ?
C20 C21 H21A 108.0 . . ?
C20 C21 H21B 108.0 . . ?
C21 C20 H20A 108.3 . . ?
C21 C20 H20B 108.3 . . ?
H20A C20 H20B 107.4 . . ?
C19 C20 C21 116.0(3) . . ?
C19 C20 H20A 108.3 . . ?
C19 C20 H20B 108.3 . . ?
C0AA C19 H19A 108.1 . . ?
C0AA C19 H19B 108.1 . . ?
C20 C19 C0AA 116.8(2) . . ?
C20 C19 H19A 108.1 . . ?
C20 C19 H19B 108.1 . . ?
H19A C19 H19B 107.3 . . ?
C14 C27 H27A 109.5 . . ?
C14 C27 H27B 109.5 . . ?
C14 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C32 C25 N1 119.2(2) . . ?
C32 C25 C28 122.3(2) . . ?
C28 C25 N1 118.3(2) . . ?
C25 C32 C31 118.0(2) . . ?
C25 C32 C34 120.9(2) . . ?
C31 C32 C34 121.1(2) . . ?
C32 C31 H31 119.2 . . ?
C30 C31 C32 121.6(2) . . ?
C30 C31 H31 119.2 . . ?
C31 C30 C29 118.7(2) . . ?
C31 C30 C33 121.2(2) . . ?
C29 C30 C33 120.1(2) . . ?
C30 C29 H29 118.9 . . ?
C30 C29 C28 122.2(2) . . ?
C28 C29 H29 118.9 . . ?
C25 C28 C47 121.7(2) . . ?
C29 C28 C25 117.2(2) . . ?
C29 C28 C47 121.1(2) . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34 105.9 . . ?
C41 C34 C32 112.5(2) . . ?
C41 C34 H34 105.9 . . ?
C41 C34 C35 113.3(2) . . ?
C35 C34 C32 112.48(19) . . ?
C35 C34 H34 105.9 . . ?
C42 C41 C34 120.0(2) . . ?
C42 C41 C46 118.4(2) . . ?
C46 C41 C34 121.6(2) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.6(3) . . ?
C43 C42 H42 119.7 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.2(3) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 120.2 . . ?
C45 C44 C43 119.7(3) . . ?
C45 C44 H44 120.2 . . ?
C44 C45 H45 119.8 . . ?
C44 C45 C46 120.5(3) . . ?
C46 C45 H45 119.8 . . ?
C41 C46 H46 119.7 . . ?
C45 C46 C41 120.6(3) . . ?
C45 C46 H46 119.7 . . ?
C40 C35 C34 119.2(2) . . ?
C40 C35 C36 118.0(2) . . ?
C36 C35 C34 122.7(2) . . ?
C35 C40 H40 119.3 . . ?
C39 C40 C35 121.3(2) . . ?
C39 C40 H40 119.3 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 C40 119.9(3) . . ?
C38 C39 H39 120.0 . . ?
C39 C38 H38 120.2 . . ?
C37 C38 C39 119.6(3) . . ?
C37 C38 H38 120.2 . . ?
C38 C37 H37 119.8 . . ?
C38 C37 C36 120.3(3) . . ?
C36 C37 H37 119.8 . . ?
C35 C36 C37 120.8(3) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 H36 119.6 . . ?
C55 C54 C59 118.6(3) . . ?
C55 C54 C47 122.7(3) . . ?
C59 C54 C47 118.6(3) . . ?
C54 C55 H55 120.0 . . ?
C54 C55 C56 120.0(3) . . ?
C56 C55 H55 120.0 . . ?
C55 C56 H56 120.0 . . ?
C57 C56 C55 119.9(4) . . ?
C57 C56 H56 120.0 . . ?
C56 C57 H57 119.7 . . ?
C56 C57 C58 120.7(3) . . ?
C58 C57 H57 119.7 . . ?
C57 C58 H58 119.9 . . ?
C57 C58 C59 120.1(4) . . ?
C59 C58 H58 119.9 . . ?
C54 C59 H59 119.7 . . ?
C58 C59 C54 120.6(4) . . ?
C58 C59 H59 119.7 . . ?
C28 C47 H47 106.4 . . ?
C28 C47 C48 112.0(2) . . ?
C54 C47 C28 114.3(2) . . ?
C54 C47 H47 106.4 . . ?
C54 C47 C48 110.9(2) . . ?
C48 C47 H47 106.4 . . ?
C53 C48 C47 119.7(3) . . ?
C53 C48 C49 116.8(3) . . ?
C49 C48 C47 123.5(2) . . ?
C48 C53 H53 119.2 . . ?
C48 C53 C52 121.5(4) . . ?
C52 C53 H53 119.2 . . ?
C53 C52 H52 119.3 . . ?
C51 C52 C53 121.5(4) . . ?
C51 C52 H52 119.3 . . ?
C52 C51 H51 121.2 . . ?
C50 C51 C52 117.6(3) . . ?
C50 C51 H51 121.2 . . ?
C51 C50 H50 119.4 . . ?
C51 C50 C49 121.2(3) . . ?
C49 C50 H50 119.4 . . ?
C48 C49 C50 121.4(3) . . ?
C48 C49 H49 119.3 . . ?
C50 C49 H49 119.3 . . ?
Cl1 C60 H60A 108.8 . . ?
Cl1 C60 H60B 108.8 . . ?
Cl3 C60 Cl1 113.7(4) . . ?
Cl3 C60 H60A 108.8 . . ?
Cl3 C60 H60B 108.8 . . ?
H60A C60 H60B 107.7 . . ?
H61A C61 H61B 107.5 . . ?
Cl2 C61 H61A 108.4 . . ?
Cl2 C61 H61B 108.4 . . ?
Cl2 C61 Cl4 115.3(7) . . ?
Cl4 C61 H61A 108.4 . . ?
Cl4 C61 H61B 108.4 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
