# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 2039772'
loop_
_audit_author_name
_audit_author_address
'Nathalie Saffon'
;Institut de Chimie de Toulouse
France
;
_audit_update_record             
;
2021-01-22 deposited with the CCDC.	2021-02-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H43 Cl3 N6 Ni'
_chemical_formula_weight         977.03

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'
Cl Cl 0.1484 0.1585 '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 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.4132(9)
_cell_length_b                   16.3463(12)
_cell_length_c                   31.800(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.407(3)
_cell_angle_gamma                90
_cell_volume                     4891.6(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    6129
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      25.62

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_F_000             2024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.605
_shelx_estimated_absorpt_T_min   0.794
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6389
_exptl_absorpt_correction_T_max  0.7365
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker kappa APEX-II CCD Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            78257
_diffrn_reflns_av_unetI/netI     0.0942
_diffrn_reflns_av_R_equivalents  0.1447
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.492
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             8617
_reflns_number_gt                5174
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0755P)²+7.3288P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8617
_refine_ls_number_parameters     697
_refine_ls_number_restraints     246
_refine_ls_R_factor_all          0.1321
_refine_ls_R_factor_gt           0.0667
_refine_ls_wR_factor_ref         0.1852
_refine_ls_wR_factor_gt          0.1487
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.65329(6) 0.65088(3) 0.27009(2) 0.02654(19) Uani 1 1 d . . . . .
N1 N 0.7035(4) 0.7151(2) 0.22206(11) 0.0284(9) Uani 1 1 d . . . . .
N2 N 0.6201(4) 0.7489(2) 0.30128(11) 0.0275(9) Uani 1 1 d . . . . .
N3 N 0.6065(4) 0.5871(2) 0.31840(11) 0.0279(9) Uani 1 1 d . . . . .
N4 N 0.6807(4) 0.5525(2) 0.23861(11) 0.0289(9) Uani 1 1 d . . . . .
N6 N 0.9452(5) 1.2472(3) 0.22826(18) 0.0641(15) Uani 1 1 d . . . . .
N7 N 0.8034(6) 0.0581(3) 0.36174(15) 0.0615(14) Uani 1 1 d . . . . .
C1 C 0.7081(5) 0.6898(3) 0.18030(15) 0.0345(11) Uani 1 1 d . . . . .
C2 C 0.7381(6) 0.7580(3) 0.15408(16) 0.0433(13) Uani 1 1 d . . . . .
H2 H 0.742532 0.757546 0.124269 0.052 Uiso 1 1 calc R U . . .
C3 C 0.7590(5) 0.8230(3) 0.17927(16) 0.0406(13) Uani 1 1 d . . . . .
H3 H 0.785599 0.876266 0.170542 0.049 Uiso 1 1 calc R U . . .
C4 C 0.7342(5) 0.7981(3) 0.22129(15) 0.0310(11) Uani 1 1 d . . . . .
C5 C 0.7297(5) 0.8501(3) 0.25556(15) 0.0307(10) Uani 1 1 d . . . . .
C6 C 0.6686(5) 0.8267(3) 0.29303(14) 0.0301(11) Uani 1 1 d . . . . .
C7 C 0.6296(5) 0.8811(3) 0.32567(15) 0.0381(12) Uani 1 1 d . . . . .
H7 H 0.655038 0.937165 0.327898 0.046 Uiso 1 1 calc R U . . .
C8 C 0.5508(5) 0.8391(3) 0.35272(15) 0.0381(12) Uani 1 1 d . . . . .
H8 H 0.506619 0.860507 0.376915 0.046 Uiso 1 1 calc R U . . .
C9 C 0.5452(5) 0.7562(3) 0.33841(14) 0.0297(11) Uani 1 1 d . . . . .
C10 C 0.4905(5) 0.6924(3) 0.36098(14) 0.0319(11) Uani 1 1 d . . . . .
C11 C 0.5295(5) 0.6121(3) 0.35262(14) 0.0338(11) Uani 1 1 d . . . . .
C12 C 0.5088(6) 0.5441(3) 0.38049(16) 0.0431(13) Uani 1 1 d . . . . .
H12 H 0.456328 0.544551 0.405628 0.052 Uiso 1 1 calc R U . . .
C13 C 0.5779(6) 0.4795(3) 0.36429(16) 0.0431(13) Uani 1 1 d . . . . .
H13 H 0.586661 0.426682 0.376557 0.052 Uiso 1 1 calc R U . . .
C14 C 0.6350(5) 0.5049(3) 0.32553(15) 0.0329(11) Uani 1 1 d . . . . .
C15 C 0.6899(5) 0.4520(3) 0.29611(15) 0.0326(11) Uani 1 1 d . . . . .
C16 C 0.7039(5) 0.4742(3) 0.25428(15) 0.0313(11) Uani 1 1 d . . . . .
C17 C 0.7300(5) 0.4188(3) 0.22068(15) 0.0370(12) Uani 1 1 d . . . . .
H17 H 0.750556 0.362145 0.223276 0.044 Uiso 1 1 calc R U . . .
C18 C 0.7203(5) 0.4616(3) 0.18484(16) 0.0369(12) Uani 1 1 d . . . . .
H18 H 0.730306 0.440394 0.157249 0.044 Uiso 1 1 calc R U . . .
C19 C 0.6924(5) 0.5443(3) 0.19552(14) 0.0308(11) Uani 1 1 d . . . . .
C20 C 0.6968(5) 0.6089(3) 0.16703(14) 0.0317(11) Uani 1 1 d . . . . .
C21 C 0.7084(5) 0.5875(3) 0.12172(15) 0.0365(12) Uani 1 1 d . . . . .
C22 C 0.5995(6) 0.5480(3) 0.10050(16) 0.0434(13) Uani 1 1 d . . . . .
H22 H 0.512808 0.538243 0.114355 0.052 Uiso 1 1 calc R U . . .
C23 C 0.6134(6) 0.5221(3) 0.05941(17) 0.0535(15) Uani 1 1 d . . . . .
H23 H 0.537040 0.494471 0.045435 0.064 Uiso 1 1 calc R U . . .
C24 C 0.7389(6) 0.5365(3) 0.03855(16) 0.0489(14) Uani 1 1 d . . . . .
C25 C 0.8482(6) 0.5769(3) 0.05958(17) 0.0529(15) Uani 1 1 d . . . . .
H25 H 0.934344 0.587605 0.045611 0.063 Uiso 1 1 calc R U . . .
C26 C 0.8335(6) 0.6017(3) 0.10057(16) 0.0463(14) Uani 1 1 d . . . . .
H26 H 0.910034 0.629023 0.114648 0.056 Uiso 1 1 calc R U . . .
C27 C 0.7566(7) 0.5103(4) -0.0048(2) 0.0624(17) Uani 1 1 d . . . . .
C28 C 0.7691(8) 0.4913(5) -0.0398(2) 0.086(2) Uani 1 1 d . . . . .
H28 H 0.779348 0.475844 -0.068361 0.103 Uiso 1 1 calc R U . . .
C29 C 0.7758(5) 0.9370(3) 0.25017(14) 0.0295(11) Uani 1 1 d . . . . .
C30 C 0.6854(6) 0.9963(3) 0.2359(2) 0.067(2) Uani 1 1 d . . . . .
H30 H 0.588724 0.982792 0.230147 0.081 Uiso 1 1 calc R U . . .
C31 C 0.7306(6) 1.0750(3) 0.2296(2) 0.067(2) Uani 1 1 d . . . . .
H31 H 0.666153 1.114483 0.218256 0.080 Uiso 1 1 calc R U . . .
C32 C 0.8660(5) 1.0970(3) 0.23933(15) 0.0367(12) Uani 1 1 d . . . . .
C33 C 0.9551(6) 1.0393(3) 0.2564(3) 0.081(2) Uani 1 1 d . . . . .
H33 H 1.048899 1.054302 0.264957 0.097 Uiso 1 1 calc R U . . .
C34 C 0.9107(6) 0.9600(3) 0.2613(2) 0.067(2) Uani 1 1 d . . . . .
H34 H 0.975084 0.920507 0.272603 0.080 Uiso 1 1 calc R U . . .
C35 C 0.9111(5) 1.1806(3) 0.23357(18) 0.0448(13) Uani 1 1 d . . . . .
C36 C 0.3969(5) 0.7102(3) 0.39703(15) 0.0346(11) Uani 1 1 d . . . . .
C37 C 0.2569(5) 0.7360(3) 0.38919(16) 0.0415(13) Uani 1 1 d . . . . .
H37 H 0.222670 0.741715 0.360987 0.050 Uiso 1 1 calc R U . . .
C38 C 0.1673(6) 0.7534(3) 0.42219(18) 0.0499(14) Uani 1 1 d . . . . .
C39 C 0.2219(7) 0.7441(3) 0.46276(19) 0.0574(16) Uani 1 1 d . . . . .
H39 H 0.161282 0.755331 0.485512 0.069 Uiso 1 1 calc R U . . .
C40 C 0.3608(7) 0.7192(3) 0.47203(17) 0.0504(14) Uani 1 1 d . . . . .
C41 C 0.4477(6) 0.7023(3) 0.43799(15) 0.0438(13) Uani 1 1 d . . . . .
H41 H 0.543015 0.685194 0.443120 0.053 Uiso 1 1 calc R U . . .
C42 C 0.0151(7) 0.7840(4) 0.4130(2) 0.0696(17) Uani 1 1 d . U . . .
C43 C -0.0681(10) 0.7182(7) 0.3871(4) 0.094(3) Uani 0.846(12) 1 d . U P A 1
H43A H -0.005741 0.694359 0.366146 0.142 Uiso 0.846(12) 1 calc R U P A 1
H43B H -0.150333 0.743614 0.372889 0.142 Uiso 0.846(12) 1 calc R U P A 1
H43C H -0.100577 0.675089 0.406038 0.142 Uiso 0.846(12) 1 calc R U P A 1
C44 C 0.0179(8) 0.8620(5) 0.3880(3) 0.076(3) Uani 0.846(12) 1 d . U P A 1
H44A H 0.093714 0.897551 0.399180 0.114 Uiso 0.846(12) 1 calc R U P A 1
H44B H -0.073743 0.889997 0.390097 0.114 Uiso 0.846(12) 1 calc R U P A 1
H44C H 0.035528 0.849380 0.358471 0.114 Uiso 0.846(12) 1 calc R U P A 1
C45 C -0.0676(12) 0.7977(8) 0.4531(3) 0.105(3) Uani 0.846(12) 1 d . U P A 1
H45A H -0.065533 0.747614 0.470056 0.157 Uiso 0.846(12) 1 calc R U P A 1
H45B H -0.166314 0.811665 0.445678 0.157 Uiso 0.846(12) 1 calc R U P A 1
H45C H -0.024091 0.842541 0.469281 0.157 Uiso 0.846(12) 1 calc R U P A 1
C43' C -0.045(5) 0.751(3) 0.3710(18) 0.074(6) Uani 0.154(12) 1 d . U P A 2
H43D H 0.020230 0.764669 0.348486 0.111 Uiso 0.154(12) 1 calc R U P A 2
H43E H -0.137784 0.776513 0.364916 0.111 Uiso 0.154(12) 1 calc R U P A 2
H43F H -0.056215 0.691776 0.372767 0.111 Uiso 0.154(12) 1 calc R U P A 2
C44' C -0.098(6) 0.748(4) 0.445(2) 0.087(6) Uani 0.154(12) 1 d . U P A 2
H44D H -0.110469 0.689055 0.439762 0.130 Uiso 0.154(12) 1 calc R U P A 2
H44E H -0.188982 0.775837 0.440875 0.130 Uiso 0.154(12) 1 calc R U P A 2
H44F H -0.062874 0.756060 0.473989 0.130 Uiso 0.154(12) 1 calc R U P A 2
C45' C 0.041(5) 0.885(3) 0.423(2) 0.083(6) Uani 0.154(12) 1 d . U P A 2
H45D H 0.086076 0.891977 0.450699 0.125 Uiso 0.154(12) 1 calc R U P A 2
H45E H -0.050065 0.913736 0.421701 0.125 Uiso 0.154(12) 1 calc R U P A 2
H45F H 0.103606 0.908090 0.401459 0.125 Uiso 0.154(12) 1 calc R U P A 2
C46 C 0.4237(9) 0.7108(4) 0.51701(19) 0.0782(19) Uani 1 1 d . U . . .
C47 C 0.3144(18) 0.7274(13) 0.5509(4) 0.094(4) Uani 0.72(3) 1 d . U P B 1
H47A H 0.259318 0.776311 0.543330 0.141 Uiso 0.72(3) 1 calc R U P B 1
H47B H 0.363632 0.736006 0.578006 0.141 Uiso 0.72(3) 1 calc R U P B 1
H47C H 0.250300 0.680361 0.552899 0.141 Uiso 0.72(3) 1 calc R U P B 1
C48 C 0.482(2) 0.6251(11) 0.5236(6) 0.090(4) Uani 0.72(3) 1 d . U P B 1
H48A H 0.414490 0.585165 0.511626 0.135 Uiso 0.72(3) 1 calc R U P B 1
H48B H 0.495585 0.614683 0.553766 0.135 Uiso 0.72(3) 1 calc R U P B 1
H48C H 0.573085 0.619963 0.509617 0.135 Uiso 0.72(3) 1 calc R U P B 1
C49 C 0.549(2) 0.7721(13) 0.5221(4) 0.101(4) Uani 0.72(3) 1 d . U P B 1
H49A H 0.592995 0.780304 0.494795 0.151 Uiso 0.72(3) 1 calc R U P B 1
H49B H 0.619579 0.750209 0.542226 0.151 Uiso 0.72(3) 1 calc R U P B 1
H49C H 0.513182 0.824525 0.532399 0.151 Uiso 0.72(3) 1 calc R U P B 1
C47' C 0.416(6) 0.618(3) 0.5248(14) 0.086(6) Uani 0.28(3) 1 d . U P B 2
H47D H 0.316626 0.601235 0.527977 0.129 Uiso 0.28(3) 1 calc R U P B 2
H47E H 0.470573 0.603768 0.550439 0.129 Uiso 0.28(3) 1 calc R U P B 2
H47F H 0.455790 0.588471 0.500817 0.129 Uiso 0.28(3) 1 calc R U P B 2
C48' C 0.342(5) 0.769(3) 0.5470(12) 0.094(6) Uani 0.28(3) 1 d . U P B 2
H48D H 0.366074 0.825870 0.540599 0.140 Uiso 0.28(3) 1 calc R U P B 2
H48E H 0.370353 0.756798 0.576272 0.140 Uiso 0.28(3) 1 calc R U P B 2
H48F H 0.239882 0.760579 0.543104 0.140 Uiso 0.28(3) 1 calc R U P B 2
C49' C 0.589(4) 0.733(3) 0.5173(12) 0.093(6) Uani 0.28(3) 1 d . U P B 2
H49D H 0.643514 0.684251 0.509122 0.140 Uiso 0.28(3) 1 calc R U P B 2
H49E H 0.619722 0.749957 0.545587 0.140 Uiso 0.28(3) 1 calc R U P B 2
H49F H 0.605836 0.777039 0.497299 0.140 Uiso 0.28(3) 1 calc R U P B 2
C50 C 0.7200(5) 0.3659(3) 0.30874(14) 0.0305(11) Uani 1 1 d . . . . .
C51 C 0.8356(6) 0.3470(3) 0.3331(2) 0.0588(17) Uani 1 1 d . . . . .
H51 H 0.901125 0.388921 0.340796 0.071 Uiso 1 1 calc R U . . .
C52 C 0.8601(6) 0.2672(3) 0.3470(2) 0.0591(17) Uani 1 1 d . . . . .
H52 H 0.940645 0.255069 0.364493 0.071 Uiso 1 1 calc R U . . .
C53 C 0.7673(5) 0.2066(3) 0.33523(14) 0.0324(11) Uani 1 1 d . . . . .
C54 C 0.6526(6) 0.2240(3) 0.3104(2) 0.0554(16) Uani 1 1 d . . . . .
H54 H 0.588164 0.181754 0.302387 0.066 Uiso 1 1 calc R U . . .
C55 C 0.6286(6) 0.3036(3) 0.2966(2) 0.0541(16) Uani 1 1 d . . . . .
H55 H 0.548944 0.315191 0.278644 0.065 Uiso 1 1 calc R U . . .
C56 C 0.7892(6) 0.1235(3) 0.34979(16) 0.0416(13) Uani 1 1 d . . . . .
C57 C 0.9245(12) 0.4751(12) 0.5765(4) 0.153(4) Uani 0.633(6) 1 d D U P C 1
H57 H 0.899636 0.421424 0.563140 0.184 Uiso 0.633(6) 1 calc R U P C 1
Cl1 Cl 0.8100(7) 0.5529(4) 0.5590(2) 0.197(3) Uani 0.633(6) 1 d D U P C 1
Cl2 Cl 0.8973(4) 0.4731(2) 0.63274(14) 0.0969(14) Uani 0.633(6) 1 d D U P C 1
Cl3 Cl 1.1112(6) 0.4974(4) 0.5725(2) 0.132(2) Uani 0.633(6) 1 d D U P C 1
C57' C 0.864(4) 0.5073(16) 0.5379(13) 0.201(6) Uani 0.367(6) 1 d D U P C 2
H57' H 0.801177 0.484602 0.515009 0.241 Uiso 0.367(6) 1 calc R U P C 2
Cl1' Cl 0.9160(12) 0.6244(8) 0.5533(5) 0.227(5) Uani 0.367(6) 1 d D U P C 2
Cl2' Cl 0.8579(15) 0.4970(7) 0.5989(5) 0.210(5) Uani 0.367(6) 1 d D U P C 2
Cl3' Cl 1.0685(19) 0.4903(13) 0.5512(6) 0.249(7) Uani 0.367(6) 1 d D U P C 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N2 1.914(3) . ?
Ni1 N4 1.915(4) . ?
Ni1 N3 1.917(4) . ?
Ni1 N1 1.922(4) . ?
N1 C4 1.388(5) . ?
N1 C1 1.392(6) . ?
N2 C6 1.380(5) . ?
N2 C9 1.395(6) . ?
N3 C11 1.384(6) . ?
N3 C14 1.386(5) . ?
N4 C19 1.384(6) . ?
N4 C16 1.389(5) . ?
N6 C35 1.148(6) . ?
N7 C56 1.142(6) . ?
C1 C20 1.391(6) . ?
C1 C2 1.425(6) . ?
C2 C3 1.342(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.421(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(6) . ?
C5 C6 1.389(6) . ?
C5 C29 1.496(6) . ?
C6 C7 1.421(6) . ?
C7 C8 1.339(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.431(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.374(6) . ?
C10 C11 1.391(6) . ?
C10 C36 1.491(6) . ?
C11 C12 1.438(6) . ?
C12 C13 1.349(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.419(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(6) . ?
C15 C16 1.388(6) . ?
C15 C50 1.489(6) . ?
C16 C17 1.426(6) . ?
C17 C18 1.338(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.421(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(6) . ?
C20 C21 1.489(6) . ?
C21 C22 1.375(7) . ?
C21 C26 1.390(7) . ?
C22 C23 1.382(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.390(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.381(8) . ?
C24 C27 1.457(8) . ?
C25 C26 1.376(7) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.165(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.359(7) . ?
C29 C34 1.363(7) . ?
C30 C31 1.372(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.354(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.365(7) . ?
C32 C35 1.443(7) . ?
C33 C34 1.372(7) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C36 C41 1.382(7) . ?
C36 C37 1.400(7) . ?
C37 C38 1.392(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.385(8) . ?
C38 C42 1.539(8) . ?
C39 C40 1.394(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.401(7) . ?
C40 C46 1.541(8) . ?
C41 H41 0.9500 . ?
C42 C44 1.504(9) . ?
C42 C45 1.526(11) . ?
C42 C43' 1.53(6) . ?
C42 C43 1.554(12) . ?
C42 C44' 1.60(5) . ?
C42 C45' 1.70(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C43' H43D 0.9800 . ?
C43' H43E 0.9800 . ?
C43' H43F 0.9800 . ?
C44' H44D 0.9800 . ?
C44' H44E 0.9800 . ?
C44' H44F 0.9800 . ?
C45' H45D 0.9800 . ?
C45' H45E 0.9800 . ?
C45' H45F 0.9800 . ?
C46 C48 1.517(17) . ?
C46 C47 1.531(14) . ?
C46 C47' 1.55(4) . ?
C46 C49 1.553(15) . ?
C46 C48' 1.56(4) . ?
C46 C49' 1.60(4) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C47' H47D 0.9800 . ?
C47' H47E 0.9800 . ?
C47' H47F 0.9800 . ?
C48' H48D 0.9800 . ?
C48' H48E 0.9800 . ?
C48' H48F 0.9800 . ?
C49' H49D 0.9800 . ?
C49' H49E 0.9800 . ?
C49' H49F 0.9800 . ?
C50 C51 1.355(7) . ?
C50 C55 1.383(7) . ?
C51 C52 1.395(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.368(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.352(7) . ?
C53 C56 1.447(7) . ?
C54 C55 1.389(7) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C57 Cl1 1.750(12) . ?
C57 Cl3 1.802(14) . ?
C57 Cl2 1.813(12) . ?
C57 H57 1.0000 . ?
C57' Cl2' 1.95(4) . ?
C57' Cl3' 1.98(4) . ?
C57' Cl1' 2.03(4) . ?
C57' H57' 1.0000 . ?

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
N2 Ni1 N4 178.35(16) . . ?
N2 Ni1 N3 89.79(15) . . ?
N4 Ni1 N3 89.92(15) . . ?
N2 Ni1 N1 90.09(15) . . ?
N4 Ni1 N1 90.23(15) . . ?
N3 Ni1 N1 179.00(16) . . ?
C4 N1 C1 105.2(4) . . ?
C4 N1 Ni1 127.1(3) . . ?
C1 N1 Ni1 127.6(3) . . ?
C6 N2 C9 105.0(3) . . ?
C6 N2 Ni1 127.9(3) . . ?
C9 N2 Ni1 127.1(3) . . ?
C11 N3 C14 105.1(4) . . ?
C11 N3 Ni1 127.2(3) . . ?
C14 N3 Ni1 127.6(3) . . ?
C19 N4 C16 104.5(3) . . ?
C19 N4 Ni1 127.9(3) . . ?
C16 N4 Ni1 127.5(3) . . ?
C20 C1 N1 124.6(4) . . ?
C20 C1 C2 125.5(4) . . ?
N1 C1 C2 109.7(4) . . ?
C3 C2 C1 107.4(4) . . ?
C3 C2 H2 126.3 . . ?
C1 C2 H2 126.3 . . ?
C2 C3 C4 108.0(4) . . ?
C2 C3 H3 126.0 . . ?
C4 C3 H3 126.0 . . ?
C5 C4 N1 125.2(4) . . ?
C5 C4 C3 125.0(4) . . ?
N1 C4 C3 109.6(4) . . ?
C4 C5 C6 121.8(4) . . ?
C4 C5 C29 118.6(4) . . ?
C6 C5 C29 119.1(4) . . ?
N2 C6 C5 124.3(4) . . ?
N2 C6 C7 110.2(4) . . ?
C5 C6 C7 125.0(4) . . ?
C8 C7 C6 107.9(4) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
C7 C8 C9 107.3(4) . . ?
C7 C8 H8 126.4 . . ?
C9 C8 H8 126.4 . . ?
C10 C9 N2 125.5(4) . . ?
C10 C9 C8 124.4(4) . . ?
N2 C9 C8 109.6(4) . . ?
C9 C10 C11 120.8(4) . . ?
C9 C10 C36 119.3(4) . . ?
C11 C10 C36 119.7(4) . . ?
N3 C11 C10 125.1(4) . . ?
N3 C11 C12 109.8(4) . . ?
C10 C11 C12 124.8(4) . . ?
C13 C12 C11 107.2(4) . . ?
C13 C12 H12 126.4 . . ?
C11 C12 H12 126.4 . . ?
C12 C13 C14 107.4(4) . . ?
C12 C13 H13 126.3 . . ?
C14 C13 H13 126.3 . . ?
C15 C14 N3 124.7(4) . . ?
C15 C14 C13 124.0(4) . . ?
N3 C14 C13 110.5(4) . . ?
C14 C15 C16 122.0(4) . . ?
C14 C15 C50 118.7(4) . . ?
C16 C15 C50 118.9(4) . . ?
C15 C16 N4 124.5(4) . . ?
C15 C16 C17 125.0(4) . . ?
N4 C16 C17 110.2(4) . . ?
C18 C17 C16 107.3(4) . . ?
C18 C17 H17 126.3 . . ?
C16 C17 H17 126.3 . . ?
C17 C18 C19 107.6(4) . . ?
C17 C18 H18 126.2 . . ?
C19 C18 H18 126.2 . . ?
N4 C19 C20 125.1(4) . . ?
N4 C19 C18 110.4(4) . . ?
C20 C19 C18 123.9(4) . . ?
C1 C20 C19 121.7(4) . . ?
C1 C20 C21 120.6(4) . . ?
C19 C20 C21 117.1(4) . . ?
C22 C21 C26 118.1(5) . . ?
C22 C21 C20 120.9(4) . . ?
C26 C21 C20 120.8(4) . . ?
C21 C22 C23 121.4(5) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C22 C23 C24 120.1(5) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 118.8(5) . . ?
C25 C24 C27 119.8(5) . . ?
C23 C24 C27 121.3(5) . . ?
C26 C25 C24 120.6(5) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C21 121.0(5) . . ?
C25 C26 H26 119.5 . . ?
C21 C26 H26 119.5 . . ?
C28 C27 C24 178.1(8) . . ?
C27 C28 H28 180.0 . . ?
C30 C29 C34 117.5(4) . . ?
C30 C29 C5 122.2(4) . . ?
C34 C29 C5 120.2(4) . . ?
C29 C30 C31 121.6(5) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C32 C31 C30 120.6(5) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C33 118.2(5) . . ?
C31 C32 C35 120.0(4) . . ?
C33 C32 C35 121.7(5) . . ?
C32 C33 C34 120.8(5) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C29 C34 C33 121.0(5) . . ?
C29 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
N6 C35 C32 178.6(6) . . ?
C41 C36 C37 119.9(5) . . ?
C41 C36 C10 120.6(4) . . ?
C37 C36 C10 119.5(4) . . ?
C38 C37 C36 120.8(5) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C39 C38 C37 117.5(5) . . ?
C39 C38 C42 122.3(5) . . ?
C37 C38 C42 120.1(5) . . ?
C38 C39 C40 123.6(5) . . ?
C38 C39 H39 118.2 . . ?
C40 C39 H39 118.2 . . ?
C39 C40 C41 117.2(5) . . ?
C39 C40 C46 124.0(5) . . ?
C41 C40 C46 118.8(6) . . ?
C36 C41 C40 121.0(5) . . ?
C36 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C44 C42 C45 109.4(6) . . ?
C44 C42 C38 110.3(5) . . ?
C45 C42 C38 112.4(6) . . ?
C43' C42 C38 112.0(19) . . ?
C44 C42 C43 108.8(7) . . ?
C45 C42 C43 106.5(7) . . ?
C38 C42 C43 109.3(6) . . ?
C43' C42 C44' 101(3) . . ?
C38 C42 C44' 113(2) . . ?
C43' C42 C45' 123(3) . . ?
C38 C42 C45' 98.6(18) . . ?
C44' C42 C45' 110(3) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C43' H43D 109.5 . . ?
C42 C43' H43E 109.5 . . ?
H43D C43' H43E 109.5 . . ?
C42 C43' H43F 109.5 . . ?
H43D C43' H43F 109.5 . . ?
H43E C43' H43F 109.5 . . ?
C42 C44' H44D 109.5 . . ?
C42 C44' H44E 109.5 . . ?
H44D C44' H44E 109.5 . . ?
C42 C44' H44F 109.5 . . ?
H44D C44' H44F 109.5 . . ?
H44E C44' H44F 109.5 . . ?
C42 C45' H45D 109.5 . . ?
C42 C45' H45E 109.5 . . ?
H45D C45' H45E 109.5 . . ?
C42 C45' H45F 109.5 . . ?
H45D C45' H45F 109.5 . . ?
H45E C45' H45F 109.5 . . ?
C48 C46 C47 108.2(9) . . ?
C48 C46 C40 109.8(9) . . ?
C47 C46 C40 112.8(8) . . ?
C40 C46 C47' 102.6(18) . . ?
C48 C46 C49 108.2(9) . . ?
C47 C46 C49 109.5(8) . . ?
C40 C46 C49 108.2(7) . . ?
C40 C46 C48' 109.3(16) . . ?
C47' C46 C48' 118(2) . . ?
C40 C46 C49' 109.7(15) . . ?
C47' C46 C49' 106(2) . . ?
C48' C46 C49' 111(2) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 C47' H47D 109.5 . . ?
C46 C47' H47E 109.5 . . ?
H47D C47' H47E 109.5 . . ?
C46 C47' H47F 109.5 . . ?
H47D C47' H47F 109.5 . . ?
H47E C47' H47F 109.5 . . ?
C46 C48' H48D 109.5 . . ?
C46 C48' H48E 109.5 . . ?
H48D C48' H48E 109.5 . . ?
C46 C48' H48F 109.5 . . ?
H48D C48' H48F 109.5 . . ?
H48E C48' H48F 109.5 . . ?
C46 C49' H49D 109.5 . . ?
C46 C49' H49E 109.5 . . ?
H49D C49' H49E 109.5 . . ?
C46 C49' H49F 109.5 . . ?
H49D C49' H49F 109.5 . . ?
H49E C49' H49F 109.5 . . ?
C51 C50 C55 118.5(4) . . ?
C51 C50 C15 120.9(4) . . ?
C55 C50 C15 120.5(4) . . ?
C50 C51 C52 121.2(5) . . ?
C50 C51 H51 119.4 . . ?
C52 C51 H51 119.4 . . ?
C53 C52 C51 119.4(5) . . ?
C53 C52 H52 120.3 . . ?
C51 C52 H52 120.3 . . ?
C54 C53 C52 120.2(5) . . ?
C54 C53 C56 119.4(4) . . ?
C52 C53 C56 120.5(5) . . ?
C53 C54 C55 120.2(5) . . ?
C53 C54 H54 119.9 . . ?
C55 C54 H54 119.9 . . ?
C50 C55 C54 120.4(5) . . ?
C50 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
N7 C56 C53 178.4(6) . . ?
Cl1 C57 Cl3 115.1(10) . . ?
Cl1 C57 Cl2 103.1(7) . . ?
Cl3 C57 Cl2 103.6(8) . . ?
Cl1 C57 H57 111.5 . . ?
Cl3 C57 H57 111.5 . . ?
Cl2 C57 H57 111.5 . . ?
Cl2' C57' Cl3' 80.1(18) . . ?
Cl2' C57' Cl1' 81.7(18) . . ?
Cl3' C57' Cl1' 81.7(19) . . ?
Cl2' C57' H57' 131.3 . . ?
Cl3' C57' H57' 131.3 . . ?
Cl1' C57' H57' 131.3 . . ?

_refine_diff_density_max         1.053
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.077



#===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_13
_database_code_depnum_ccdc_archive 'CCDC 2039773'
loop_
_audit_author_name
_audit_author_address
'Nathalie Saffon'
;Institut de Chimie de Toulouse
France
;
_audit_update_record             
;
2021-01-22 deposited with the CCDC.	2021-02-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C127 H101 B Br4 N12 Ni Ru S3'
_chemical_formula_weight         2381.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.1291(6)
_cell_length_b                   19.1492(7)
_cell_length_c                   24.8626(10)
_cell_angle_alpha                75.720(3)
_cell_angle_beta                 89.677(3)
_cell_angle_gamma                66.509(3)
_cell_volume                     6787.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9902
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      58.73

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_F_000             2424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    3.240
_shelx_estimated_absorpt_T_min   0.563
_shelx_estimated_absorpt_T_max   0.855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5902
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_special_details   
;
SADABS-2016/2 Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8-Venture Photon III detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            125825
_diffrn_reflns_av_unetI/netI     0.0757
_diffrn_reflns_av_R_equivalents  0.1281
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.610
_diffrn_reflns_theta_max         65.541
_diffrn_reflns_theta_full        65.541
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             23204
_reflns_number_gt                14105
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 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. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0914P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00054(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         23204
_refine_ls_number_parameters     1511
_refine_ls_number_restraints     757
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0587
_refine_ls_wR_factor_ref         0.1733
_refine_ls_wR_factor_gt          0.1477
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_restrained_S_all      0.981
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.66755(3) 0.66478(2) 0.82350(2) 0.04303(12) Uani 1 1 d . . . . .
Ni1 Ni 0.69852(5) -0.10559(4) 0.55810(3) 0.03868(19) Uani 1 1 d . . . . .
Br1 Br 0.15237(5) 0.81157(5) 0.71413(4) 0.1002(3) Uani 1 1 d . . . . .
Br2 Br 0.36134(9) 1.11795(5) 0.77221(6) 0.1587(5) Uani 1 1 d . . . . .
Br3 Br 0.93360(6) 0.92398(5) 0.77722(3) 0.0900(3) Uani 1 1 d . . . . .
Br4 Br 1.04736(6) 0.51417(5) 0.62177(4) 0.1083(3) Uani 1 1 d . . . . .
B1 B 0.7206(4) 0.5589(4) 0.9530(2) 0.0514(15) Uani 1 1 d . . . . .
H1 H 0.741(3) 0.522(3) 1.001(2) 0.061(15) Uiso 1 1 d . . . . .
N1 N 0.6246(3) 0.5770(2) 0.86804(15) 0.0487(10) Uani 1 1 d . . . . .
N2 N 0.6548(3) 0.5379(2) 0.92372(16) 0.0486(10) Uani 1 1 d . . . . .
N3 N 0.7968(3) 0.5944(2) 0.86922(16) 0.0502(10) Uani 1 1 d . . . . .
N4 N 0.8056(3) 0.5446(2) 0.92158(15) 0.0468(10) Uani 1 1 d . . . . .
N5 N 0.6474(3) 0.7028(2) 0.89854(16) 0.0527(11) Uani 1 1 d . . . . .
N6 N 0.6747(3) 0.6477(2) 0.94974(16) 0.0502(10) Uani 1 1 d . . . . .
N7 N 0.6013(3) -0.0209(2) 0.57930(15) 0.0399(9) Uani 1 1 d . . . . .
N8 N 0.6149(3) -0.1519(2) 0.54830(14) 0.0390(9) Uani 1 1 d . . . . .
N9 N 0.7925(3) -0.1830(2) 0.52922(16) 0.0434(9) Uani 1 1 d . . . . .
N10 N 0.7854(3) -0.0647(2) 0.57468(15) 0.0411(9) Uani 1 1 d . . . . .
N11 N 0.0287(4) 0.0498(4) 0.6261(2) 0.0866(17) Uani 1 1 d . . . . .
N12 N 1.3913(4) -0.3179(3) 0.5674(2) 0.0816(16) Uani 1 1 d . . . . .
C1 C 0.5623(3) 0.7239(2) 0.75423(17) 0.0400(11) Uani 1 1 d . . . . .
C2 C 0.5989(3) 0.7782(3) 0.76311(18) 0.0427(11) Uani 1 1 d . . . . .
C3 C 0.6949(4) 0.7463(3) 0.75634(19) 0.0468(12) Uani 1 1 d . . . . .
C4 C 0.7156(3) 0.6733(3) 0.74149(18) 0.0418(11) Uani 1 1 d . . . . .
C5 C 0.6361(3) 0.6588(3) 0.74065(18) 0.0424(11) Uani 1 1 d . . . . .
C6 C 0.4637(3) 0.7409(3) 0.74587(19) 0.0429(11) Uani 1 1 d . . . . .
C7 C 0.4130(4) 0.7293(3) 0.7901(2) 0.0624(15) Uani 1 1 d . . . . .
H7 H 0.441804 0.707763 0.827256 0.075 Uiso 1 1 calc R U . . .
C8 C 0.3212(4) 0.7488(4) 0.7804(3) 0.0735(17) Uani 1 1 d . . . . .
H8 H 0.287126 0.739970 0.810664 0.088 Uiso 1 1 calc R U . . .
C9 C 0.2792(4) 0.7812(3) 0.7265(3) 0.0625(15) Uani 1 1 d . . . . .
C10 C 0.3275(4) 0.7933(3) 0.6825(2) 0.0568(14) Uani 1 1 d . . . . .
H10 H 0.298713 0.815077 0.645333 0.068 Uiso 1 1 calc R U . . .
C11 C 0.4191(4) 0.7731(3) 0.6933(2) 0.0505(12) Uani 1 1 d . . . . .
H11 H 0.452650 0.782023 0.662768 0.061 Uiso 1 1 calc R U . . .
C12 C 0.5432(4) 0.8584(3) 0.76849(19) 0.0479(12) Uani 1 1 d . . . . .
C13 C 0.5605(4) 0.9225(3) 0.7386(2) 0.0588(14) Uani 1 1 d . . . . .
H13 H 0.610681 0.912867 0.717015 0.071 Uiso 1 1 calc R U . . .
C14 C 0.5074(5) 0.9991(3) 0.7396(3) 0.0718(18) Uani 1 1 d . . . . .
H14 H 0.520948 1.041333 0.718830 0.086 Uiso 1 1 calc R U . . .
C15 C 0.4351(6) 1.0137(4) 0.7705(3) 0.085(2) Uani 1 1 d . . . . .
C16 C 0.4146(5) 0.9532(4) 0.7996(3) 0.087(2) Uani 1 1 d . . . . .
H16 H 0.363159 0.964124 0.820191 0.104 Uiso 1 1 calc R U . . .
C17 C 0.4690(4) 0.8751(3) 0.7994(2) 0.0662(16) Uani 1 1 d . . . . .
H17 H 0.455039 0.833261 0.820493 0.079 Uiso 1 1 calc R U . . .
C18 C 0.7565(4) 0.7858(3) 0.7617(2) 0.0482(12) Uani 1 1 d . . . . .
C19 C 0.7813(4) 0.7913(3) 0.8134(2) 0.0568(14) Uani 1 1 d . . . . .
H19 H 0.762260 0.766323 0.845984 0.068 Uiso 1 1 calc R U . . .
C20 C 0.8337(4) 0.8328(3) 0.8181(2) 0.0642(15) Uani 1 1 d . . . . .
H20 H 0.848786 0.837460 0.853499 0.077 Uiso 1 1 calc R U . . .
C21 C 0.8629(4) 0.8666(3) 0.7716(2) 0.0609(15) Uani 1 1 d . . . . .
C22 C 0.8422(4) 0.8603(4) 0.7198(2) 0.0711(17) Uani 1 1 d . . . . .
H22 H 0.863963 0.883500 0.687769 0.085 Uiso 1 1 calc R U . . .
C23 C 0.7890(4) 0.8197(3) 0.7150(2) 0.0646(16) Uani 1 1 d . . . . .
H23 H 0.774753 0.815093 0.679413 0.078 Uiso 1 1 calc R U . . .
C24 C 0.7990(3) 0.6306(3) 0.71562(19) 0.0456(11) Uani 1 1 d . . . . .
C25 C 0.8616(4) 0.5527(3) 0.7385(2) 0.0599(14) Uani 1 1 d . . . . .
H25 H 0.854349 0.523590 0.773735 0.072 Uiso 1 1 calc R U . . .
C26 C 0.9341(4) 0.5180(3) 0.7101(2) 0.0698(17) Uani 1 1 d . . . . .
H26 H 0.976026 0.464877 0.725776 0.084 Uiso 1 1 calc R U . . .
C27 C 0.9458(4) 0.5593(4) 0.6601(2) 0.0657(15) Uani 1 1 d . . . . .
C28 C 0.8840(4) 0.6354(3) 0.6356(2) 0.0646(15) Uani 1 1 d . . . . .
H28 H 0.891706 0.663666 0.600144 0.077 Uiso 1 1 calc R U . . .
C29 C 0.8106(4) 0.6700(3) 0.6636(2) 0.0554(13) Uani 1 1 d . . . . .
H29 H 0.767126 0.722039 0.646620 0.067 Uiso 1 1 calc R U . . .
C30 C 0.6325(3) 0.5899(3) 0.72422(18) 0.0414(11) Uani 1 1 d . . . . .
C31 C 0.5808(4) 0.5998(3) 0.6776(2) 0.0542(13) Uani 1 1 d . . . . .
H31 H 0.544690 0.651771 0.655455 0.065 Uiso 1 1 calc R U . . .
C32 C 0.5798(4) 0.5354(3) 0.6615(2) 0.0621(15) Uani 1 1 d . . . . .
H32 H 0.542789 0.543603 0.629025 0.075 Uiso 1 1 calc R U . . .
C33 C 0.6329(4) 0.4591(3) 0.6932(2) 0.0520(13) Uani 1 1 d . . . . .
C34 C 0.6847(4) 0.4493(3) 0.7409(2) 0.0553(13) Uani 1 1 d . . . . .
H34 H 0.721242 0.397637 0.763195 0.066 Uiso 1 1 calc R U . . .
C35 C 0.6837(4) 0.5136(3) 0.7563(2) 0.0531(13) Uani 1 1 d . . . . .
H35 H 0.718727 0.505738 0.789543 0.064 Uiso 1 1 calc R U . . .
C36 C 0.6370(4) 0.3907(3) 0.6764(2) 0.0647(15) Uani 1 1 d . . . . .
C37 C 0.6467(4) 0.3327(3) 0.6627(2) 0.0619(15) Uani 1 1 d . . . . .
C38 C 0.6571(4) 0.2634(3) 0.6463(2) 0.0569(14) Uani 1 1 d . . . . .
C39 C 0.6332(4) 0.2691(3) 0.5910(2) 0.0595(14) Uani 1 1 d . . . . .
H39 H 0.611322 0.318860 0.564011 0.071 Uiso 1 1 calc R U . . .
C40 C 0.6413(4) 0.2021(3) 0.5756(2) 0.0538(13) Uani 1 1 d . . . . .
H40 H 0.623326 0.206232 0.538206 0.065 Uiso 1 1 calc R U . . .
C41 C 0.6758(3) 0.1284(3) 0.6148(2) 0.0467(12) Uani 1 1 d . . . . .
C42 C 0.6995(4) 0.1238(3) 0.6686(2) 0.0613(15) Uani 1 1 d . . . . .
H42 H 0.722813 0.073929 0.695471 0.074 Uiso 1 1 calc R U . . .
C43 C 0.6902(4) 0.1911(3) 0.6846(2) 0.0654(16) Uani 1 1 d . . . . .
H43 H 0.706791 0.186804 0.722248 0.079 Uiso 1 1 calc R U . . .
C44 C 0.6827(3) 0.0567(3) 0.59739(19) 0.0445(11) Uani 1 1 d . . . . .
C45 C 0.6050(3) 0.0462(2) 0.58969(18) 0.0412(11) Uani 1 1 d . . . . .
C46 C 0.5165(3) 0.1008(3) 0.5945(2) 0.0457(12) Uani 1 1 d . . . . .
H46 H 0.501076 0.151741 0.599851 0.055 Uiso 1 1 calc R U . . .
C47 C 0.4586(3) 0.0677(3) 0.5902(2) 0.0467(12) Uani 1 1 d . . . . .
H47 H 0.394794 0.090646 0.592070 0.056 Uiso 1 1 calc R U . . .
C48 C 0.5114(3) -0.0094(3) 0.58206(18) 0.0411(11) Uani 1 1 d . . . . .
C49 C 0.4758(3) -0.0632(3) 0.57846(18) 0.0409(11) Uani 1 1 d . . . . .
C50 C 0.5270(3) -0.1313(3) 0.56291(18) 0.0394(10) Uani 1 1 d . . . . .
C51 C 0.4947(3) -0.1886(3) 0.55626(18) 0.0442(11) Uani 1 1 d . . . . .
H51 H 0.437667 -0.189092 0.565503 0.053 Uiso 1 1 calc R U . . .
C52 C 0.5588(3) -0.2418(3) 0.53469(19) 0.0445(11) Uani 1 1 d . . . . .
H52 H 0.555406 -0.285833 0.525355 0.053 Uiso 1 1 calc R U . . .
C53 C 0.6325(3) -0.2186(3) 0.52875(18) 0.0406(11) Uani 1 1 d . . . . .
C54 C 0.7100(3) -0.2559(3) 0.50494(19) 0.0440(11) Uani 1 1 d . . . . .
C55 C 0.7833(3) -0.2361(3) 0.5032(2) 0.0461(11) Uani 1 1 d . . . . .
C56 C 0.8663(4) -0.2774(3) 0.4821(2) 0.0535(13) Uani 1 1 d . . . . .
H56 H 0.875926 -0.314836 0.461244 0.064 Uiso 1 1 calc R U . . .
C57 C 0.9280(4) -0.2534(3) 0.4974(2) 0.0545(13) Uani 1 1 d . . . . .
H57 H 0.989688 -0.270928 0.489713 0.065 Uiso 1 1 calc R U . . .
C58 C 0.8831(3) -0.1964(3) 0.5274(2) 0.0479(12) Uani 1 1 d . . . . .
C59 C 0.9273(3) -0.1609(3) 0.55209(19) 0.0440(11) Uani 1 1 d . . . . .
C60 C 0.8793(3) -0.0981(3) 0.57363(19) 0.0433(11) Uani 1 1 d . . . . .
C61 C 0.9196(4) -0.0523(3) 0.5923(2) 0.0486(12) Uani 1 1 d . . . . .
H61 H 0.982674 -0.064019 0.596417 0.058 Uiso 1 1 calc R U . . .
C62 C 0.8516(3) 0.0103(3) 0.6027(2) 0.0487(12) Uani 1 1 d . . . . .
H62 H 0.857297 0.051771 0.614623 0.058 Uiso 1 1 calc R U . . .
C63 C 0.7685(3) 0.0023(3) 0.59231(19) 0.0416(11) Uani 1 1 d . . . . .
C64 C 0.3802(3) -0.0450(3) 0.59037(19) 0.0427(11) Uani 1 1 d . . . . .
C65 C 0.3519(4) -0.0275(3) 0.6408(2) 0.0488(12) Uani 1 1 d . . . . .
H65 H 0.395452 -0.031769 0.668376 0.059 Uiso 1 1 calc R U . . .
C66 C 0.2617(4) -0.0043(3) 0.6512(2) 0.0564(13) Uani 1 1 d . . . . .
H66 H 0.243646 0.007800 0.685359 0.068 Uiso 1 1 calc R U . . .
C67 C 0.1979(4) 0.0012(3) 0.6115(2) 0.0541(13) Uani 1 1 d . . . . .
C68 C 0.2248(3) -0.0183(3) 0.5620(2) 0.0497(12) Uani 1 1 d . . . . .
H68 H 0.181421 -0.016148 0.535256 0.060 Uiso 1 1 calc R U . . .
C69 C 0.3154(3) -0.0410(3) 0.5520(2) 0.0469(12) Uani 1 1 d . . . . .
H69 H 0.333362 -0.054017 0.518017 0.056 Uiso 1 1 calc R U . . .
C70 C 0.1031(4) 0.0281(4) 0.6203(3) 0.0656(15) Uani 1 1 d . . . . .
C71 C 0.7169(3) -0.3234(3) 0.4825(2) 0.0499(12) Uani 1 1 d . . . . .
C72 C 0.6882(4) -0.3136(3) 0.4278(2) 0.0622(15) Uani 1 1 d . . . . .
H72 H 0.662498 -0.261860 0.403254 0.075 Uiso 1 1 calc R U . . .
C73 C 0.6959(4) -0.3775(4) 0.4079(3) 0.0690(16) Uani 1 1 d D . . . .
C77 C 0.6674(7) -0.3646(7) 0.3460(4) 0.091(3) Uani 0.696(12) 1 d D U P A 1
C78 C 0.7276(7) -0.3336(7) 0.3079(4) 0.088(3) Uani 0.696(12) 1 d D U P A 1
H78A H 0.717833 -0.280890 0.311081 0.132 Uiso 0.696(12) 1 calc R U P A 1
H78B H 0.711671 -0.330462 0.269171 0.132 Uiso 0.696(12) 1 calc R U P A 1
H78C H 0.791591 -0.369542 0.319246 0.132 Uiso 0.696(12) 1 calc R U P A 1
C79 C 0.5694(7) -0.3037(8) 0.3314(6) 0.107(4) Uani 0.696(12) 1 d D U P A 1
H79A H 0.529252 -0.324933 0.352414 0.160 Uiso 0.696(12) 1 calc R U P A 1
H79B H 0.552347 -0.291435 0.291317 0.160 Uiso 0.696(12) 1 calc R U P A 1
H79C H 0.563621 -0.255400 0.341043 0.160 Uiso 0.696(12) 1 calc R U P A 1
C80 C 0.6761(10) -0.4427(7) 0.3349(4) 0.105(3) Uani 0.696(12) 1 d D U P A 1
H80A H 0.740285 -0.479489 0.340244 0.158 Uiso 0.696(12) 1 calc R U P A 1
H80B H 0.651267 -0.432401 0.296454 0.158 Uiso 0.696(12) 1 calc R U P A 1
H80C H 0.642199 -0.465869 0.360845 0.158 Uiso 0.696(12) 1 calc R U P A 1
C77' C 0.6500(13) -0.3604(12) 0.3485(7) 0.094(4) Uani 0.304(12) 1 d D U P A 2
C78' C 0.5830(18) -0.2739(12) 0.3243(12) 0.097(6) Uani 0.304(12) 1 d D U P A 2
H78D H 0.536492 -0.258803 0.349847 0.145 Uiso 0.304(12) 1 calc R U P A 2
H78E H 0.553796 -0.267949 0.288013 0.145 Uiso 0.304(12) 1 calc R U P A 2
H78F H 0.615842 -0.239749 0.319651 0.145 Uiso 0.304(12) 1 calc R U P A 2
C79' C 0.7272(17) -0.3826(19) 0.3105(9) 0.113(6) Uani 0.304(12) 1 d D U P A 2
H79D H 0.781319 -0.381100 0.326948 0.170 Uiso 0.304(12) 1 calc R U P A 2
H79E H 0.707636 -0.344874 0.273573 0.170 Uiso 0.304(12) 1 calc R U P A 2
H79F H 0.741467 -0.435944 0.306993 0.170 Uiso 0.304(12) 1 calc R U P A 2
C80' C 0.5990(19) -0.4129(15) 0.3468(10) 0.104(5) Uani 0.304(12) 1 d D U P A 2
H80D H 0.621633 -0.459124 0.379266 0.156 Uiso 0.304(12) 1 calc R U P A 2
H80E H 0.609035 -0.430402 0.312534 0.156 Uiso 0.304(12) 1 calc R U P A 2
H80F H 0.533799 -0.382704 0.347541 0.156 Uiso 0.304(12) 1 calc R U P A 2
C74 C 0.7342(4) -0.4511(4) 0.4452(3) 0.0677(16) Uani 1 1 d . . . . .
H74 H 0.740599 -0.495467 0.432143 0.081 Uiso 1 1 calc R U . . .
C75 C 0.7640(4) -0.4646(3) 0.5002(3) 0.0678(16) Uani 1 1 d D . . . .
C81 C 0.8213(8) -0.5492(6) 0.5385(5) 0.087(3) Uani 0.585(9) 1 d D U P B 1
C82 C 0.9243(7) -0.5684(6) 0.5434(5) 0.083(3) Uani 0.585(9) 1 d D U P B 1
H82A H 0.948665 -0.577285 0.508291 0.125 Uiso 0.585(9) 1 calc R U P B 1
H82B H 0.955890 -0.616111 0.573888 0.125 Uiso 0.585(9) 1 calc R U P B 1
H82C H 0.933474 -0.524056 0.551040 0.125 Uiso 0.585(9) 1 calc R U P B 1
C83 C 0.7876(13) -0.5545(11) 0.5967(6) 0.115(5) Uani 0.585(9) 1 d D U P B 1
H83A H 0.824171 -0.606676 0.621675 0.173 Uiso 0.585(9) 1 calc R U P B 1
H83B H 0.723719 -0.546458 0.593944 0.173 Uiso 0.585(9) 1 calc R U P B 1
H83C H 0.793494 -0.513627 0.611626 0.173 Uiso 0.585(9) 1 calc R U P B 1
C84 C 0.8126(10) -0.6123(6) 0.5126(6) 0.109(4) Uani 0.585(9) 1 d D U P B 1
H84A H 0.872415 -0.645637 0.503900 0.163 Uiso 0.585(9) 1 calc R U P B 1
H84B H 0.770701 -0.585920 0.478314 0.163 Uiso 0.585(9) 1 calc R U P B 1
H84C H 0.789087 -0.645170 0.539277 0.163 Uiso 0.585(9) 1 calc R U P B 1
C81' C 0.7898(10) -0.5469(8) 0.5443(6) 0.089(4) Uani 0.415(9) 1 d D U P B 2
C82' C 0.8808(12) -0.5997(9) 0.5261(8) 0.108(5) Uani 0.415(9) 1 d D U P B 2
H82D H 0.918393 -0.569848 0.516239 0.162 Uiso 0.415(9) 1 calc R U P B 2
H82E H 0.868156 -0.615829 0.493753 0.162 Uiso 0.415(9) 1 calc R U P B 2
H82F H 0.913139 -0.646666 0.557000 0.162 Uiso 0.415(9) 1 calc R U P B 2
C83' C 0.8139(17) -0.5431(13) 0.6033(6) 0.089(4) Uani 0.415(9) 1 d D U P B 2
H83D H 0.854630 -0.516024 0.601142 0.133 Uiso 0.415(9) 1 calc R U P B 2
H83E H 0.844126 -0.596791 0.627734 0.133 Uiso 0.415(9) 1 calc R U P B 2
H83F H 0.758128 -0.513984 0.618424 0.133 Uiso 0.415(9) 1 calc R U P B 2
C84' C 0.7138(12) -0.5761(9) 0.5406(7) 0.104(4) Uani 0.415(9) 1 d D U P B 2
H84D H 0.729618 -0.626745 0.568579 0.156 Uiso 0.415(9) 1 calc R U P B 2
H84E H 0.707530 -0.582950 0.503303 0.156 Uiso 0.415(9) 1 calc R U P B 2
H84F H 0.656252 -0.537178 0.547719 0.156 Uiso 0.415(9) 1 calc R U P B 2
C76 C 0.7547(4) -0.3986(3) 0.5178(2) 0.0623(15) Uani 1 1 d . . . . .
H76 H 0.775064 -0.405568 0.555300 0.075 Uiso 1 1 calc R U . . .
C85 C 1.0281(3) -0.1928(3) 0.5549(2) 0.0461(11) Uani 1 1 d . . . . .
C86 C 1.0794(4) -0.2589(3) 0.5966(3) 0.0703(17) Uani 1 1 d . . . . .
H86 H 1.049538 -0.282524 0.623364 0.084 Uiso 1 1 calc R U . . .
C87 C 1.1728(4) -0.2918(4) 0.6007(3) 0.0745(18) Uani 1 1 d . . . . .
H87 H 1.206729 -0.337737 0.629683 0.089 Uiso 1 1 calc R U . . .
C88 C 1.2172(4) -0.2573(3) 0.5620(2) 0.0538(13) Uani 1 1 d . . . . .
C89 C 1.1659(4) -0.1903(4) 0.5207(3) 0.0729(18) Uani 1 1 d . . . . .
H89 H 1.195297 -0.165380 0.494338 0.088 Uiso 1 1 calc R U . . .
C90 C 1.0728(4) -0.1593(4) 0.5173(3) 0.0706(17) Uani 1 1 d . . . . .
H90 H 1.038614 -0.113623 0.488116 0.085 Uiso 1 1 calc R U . . .
C91 C 1.3146(4) -0.2919(3) 0.5650(3) 0.0621(15) Uani 1 1 d . . . . .
C92 C 0.5668(4) 0.5503(3) 0.8523(2) 0.0523(13) Uani 1 1 d . . . . .
H92 H 0.536229 0.567470 0.815829 0.063 Uiso 1 1 calc R U . . .
C93 C 0.5567(4) 0.4934(3) 0.8966(2) 0.0547(13) Uani 1 1 d . . . . .
C94 C 0.5072(4) 0.4463(3) 0.9042(2) 0.0615(15) Uani 1 1 d . . . . .
H94 H 0.468174 0.449348 0.874408 0.074 Uiso 1 1 calc R U . . .
C95 C 0.5173(4) 0.3958(3) 0.9560(3) 0.0662(16) Uani 1 1 d . . . . .
H95 H 0.484381 0.363480 0.961622 0.079 Uiso 1 1 calc R U . . .
C96 C 0.5739(4) 0.3899(3) 1.0009(2) 0.0599(15) Uani 1 1 d D . . . .
C99 C 0.5794(5) 0.3345(3) 1.0564(3) 0.0799(16) Uani 0.496(5) 1 d D U P C 1
H99A H 0.517899 0.351364 1.069067 0.096 Uiso 0.496(5) 1 calc R U P C 1
H99B H 0.619084 0.340921 1.083290 0.096 Uiso 0.496(5) 1 calc R U P C 1
S1 S 0.6208(4) 0.2309(2) 1.06011(19) 0.1058(16) Uani 0.496(5) 1 d D U P C 1
C100 C 0.7316(8) 0.2134(11) 1.0350(7) 0.136(4) Uani 0.496(5) 1 d D U P C 1
H10C H 0.753995 0.165124 1.021636 0.163 Uiso 0.496(5) 1 calc R U P C 1
H10D H 0.727270 0.258601 1.003642 0.163 Uiso 0.496(5) 1 calc R U P C 1
C101 C 0.7947(9) 0.2039(14) 1.0825(9) 0.182(7) Uani 0.496(5) 1 d D U P C 1
H10E H 0.782607 0.255807 1.088178 0.273 Uiso 0.496(5) 1 calc R U P C 1
H10F H 0.857652 0.179521 1.074054 0.273 Uiso 0.496(5) 1 calc R U P C 1
H10G H 0.785382 0.170118 1.116429 0.273 Uiso 0.496(5) 1 calc R U P C 1
C99' C 0.5794(5) 0.3345(3) 1.0564(3) 0.0799(16) Uani 0.504(5) 1 d D U P C 2
H99C H 0.527598 0.319143 1.056853 0.096 Uiso 0.504(5) 1 calc R U P C 2
H99D H 0.574590 0.361938 1.085954 0.096 Uiso 0.504(5) 1 calc R U P C 2
S1' S 0.6862(4) 0.2453(2) 1.07131(18) 0.1104(17) Uani 0.504(5) 1 d D U P C 2
C200 C 0.6568(13) 0.1943(9) 1.0209(7) 0.143(4) Uani 0.504(5) 1 d D U P C 2
H20C H 0.616728 0.167751 1.035785 0.172 Uiso 0.504(5) 1 calc R U P C 2
H20D H 0.631832 0.229809 0.983007 0.172 Uiso 0.504(5) 1 calc R U P C 2
C201 C 0.7556(15) 0.1375(13) 1.0242(10) 0.217(7) Uani 0.504(5) 1 d D U P C 2
H20E H 0.788997 0.164987 1.001592 0.325 Uiso 0.504(5) 1 calc R U P C 2
H20F H 0.759108 0.093027 1.010034 0.325 Uiso 0.504(5) 1 calc R U P C 2
H20G H 0.782479 0.117689 1.063104 0.325 Uiso 0.504(5) 1 calc R U P C 2
C97 C 0.6232(4) 0.4355(3) 0.9946(2) 0.0535(13) Uani 1 1 d . . . . .
H97 H 0.661418 0.432179 1.024898 0.064 Uiso 1 1 calc R U . . .
C98 C 0.6149(4) 0.4869(3) 0.9419(2) 0.0485(12) Uani 1 1 d . . . . .
C102 C 0.8792(4) 0.5810(3) 0.8549(2) 0.0539(13) Uani 1 1 d . . . . .
H102 H 0.892275 0.609097 0.821127 0.065 Uiso 1 1 calc R U . . .
C103 C 0.9450(4) 0.5203(3) 0.8955(2) 0.0549(13) Uani 1 1 d . . . . .
C104 C 1.0420(4) 0.4783(4) 0.9013(3) 0.0704(17) Uani 1 1 d . . . . .
H104 H 1.077271 0.492464 0.873368 0.084 Uiso 1 1 calc R U . . .
C105 C 1.0821(4) 0.4179(4) 0.9477(3) 0.0708(17) Uani 1 1 d . . . . .
H105 H 1.146118 0.388573 0.951585 0.085 Uiso 1 1 calc R U . . .
C106 C 1.0314(4) 0.3977(3) 0.9901(2) 0.0642(15) Uani 1 1 d . . . . .
C107 C 0.9380(4) 0.4377(3) 0.9863(2) 0.0583(14) Uani 1 1 d . . . . .
H107 H 0.904203 0.423977 1.015362 0.070 Uiso 1 1 calc R U . . .
C108 C 0.8951(4) 0.4988(3) 0.9384(2) 0.0508(12) Uani 1 1 d . . . . .
C109 C 1.0836(5) 0.3280(3) 1.0408(3) 0.0867(17) Uani 0.887(4) 1 d D U P D 1
H10H H 1.041619 0.324964 1.069624 0.104 Uiso 0.887(4) 1 calc R U P D 1
H10I H 1.132659 0.337748 1.056907 0.104 Uiso 0.887(4) 1 calc R U P D 1
S2 S 1.13247(18) 0.23500(12) 1.02358(9) 0.0994(9) Uani 0.887(4) 1 d D U P D 1
C110 C 1.0315(7) 0.2259(6) 1.0004(4) 0.121(3) Uani 0.887(4) 1 d D U P D 1
H11C H 0.996594 0.273005 0.969509 0.145 Uiso 0.887(4) 1 calc R U P D 1
H11D H 1.050795 0.179176 0.985363 0.145 Uiso 0.887(4) 1 calc R U P D 1
C111 C 0.9729(8) 0.2183(7) 1.0424(5) 0.161(4) Uani 0.887(4) 1 d D U P D 1
H11E H 0.999514 0.164633 1.067324 0.241 Uiso 0.887(4) 1 calc R U P D 1
H11F H 0.913553 0.228398 1.024801 0.241 Uiso 0.887(4) 1 calc R U P D 1
H11G H 0.965293 0.256508 1.063981 0.241 Uiso 0.887(4) 1 calc R U P D 1
C209 C 1.0836(5) 0.3280(3) 1.0408(3) 0.0867(17) Uani 0.113(4) 1 d D U P D 2
H20H H 1.073174 0.346233 1.075189 0.104 Uiso 0.113(4) 1 calc R U P D 2
H20I H 1.149547 0.308209 1.036914 0.104 Uiso 0.113(4) 1 calc R U P D 2
S2' S 1.0454(14) 0.2445(9) 1.0471(8) 0.103(3) Uani 0.113(4) 1 d D U P D 2
C210 C 1.100(3) 0.210(3) 0.9883(18) 0.108(4) Uani 0.113(4) 1 d D U P D 2
H21C H 1.073989 0.175153 0.978590 0.129 Uiso 0.113(4) 1 calc R U P D 2
H21D H 1.085905 0.255905 0.955636 0.129 Uiso 0.113(4) 1 calc R U P D 2
C211 C 1.197(3) 0.167(4) 0.999(3) 0.113(10) Uani 0.113(4) 1 d D U P D 2
H21E H 1.224001 0.202182 1.006022 0.170 Uiso 0.113(4) 1 calc R U P D 2
H21F H 1.221037 0.148543 0.966490 0.170 Uiso 0.113(4) 1 calc R U P D 2
H21G H 1.211899 0.121935 1.031720 0.170 Uiso 0.113(4) 1 calc R U P D 2
C112 C 0.6185(4) 0.7741(3) 0.9072(2) 0.0678(16) Uani 1 1 d . . . . .
H112 H 0.596363 0.822427 0.878739 0.081 Uiso 1 1 calc R U . . .
C113 C 0.6254(5) 0.7673(3) 0.9652(2) 0.0717(17) Uani 1 1 d . . . . .
C114 C 0.6059(6) 0.8212(4) 0.9982(3) 0.109(3) Uani 1 1 d . . . . .
H114 H 0.582128 0.876542 0.981591 0.131 Uiso 1 1 calc R U . . .
C115 C 0.6224(6) 0.7913(5) 1.0548(3) 0.112(3) Uani 1 1 d . . . . .
H115 H 0.609996 0.826917 1.077520 0.135 Uiso 1 1 calc R U . . .
C116 C 0.6566(5) 0.7107(4) 1.0805(2) 0.0781(19) Uani 1 1 d . . . . .
C117 C 0.6771(4) 0.6566(4) 1.0492(2) 0.0639(15) Uani 1 1 d . . . . .
H117 H 0.701242 0.601381 1.066452 0.077 Uiso 1 1 calc R U . . .
C118 C 0.6606(4) 0.6867(3) 0.9908(2) 0.0553(13) Uani 1 1 d . . . . .
C119 C 0.6745(5) 0.6815(5) 1.1436(2) 0.092(2) Uani 1 1 d . . . . .
H11H H 0.674643 0.724693 1.158751 0.111 Uiso 1 1 calc R U . . .
H11I H 0.735326 0.637295 1.154046 0.111 Uiso 1 1 calc R U . . .
S3 S 0.59081(17) 0.64890(14) 1.17432(8) 0.1047(7) Uani 1 1 d . . . . .
C120 C 0.4844(7) 0.7401(6) 1.1537(5) 0.169(5) Uani 1 1 d . . . . .
H12A H 0.491231 0.782539 1.166756 0.203 Uiso 1 1 calc R U . . .
H12B H 0.471920 0.757892 1.112554 0.203 Uiso 1 1 calc R U . . .
C121 C 0.4075(8) 0.7247(8) 1.1785(5) 0.201(6) Uani 1 1 d . U . . .
H12C H 0.404602 0.679281 1.168483 0.302 Uiso 1 1 calc R U . . .
H12D H 0.350560 0.771334 1.164147 0.302 Uiso 1 1 calc R U . . .
H12E H 0.416493 0.713391 1.219182 0.302 Uiso 1 1 calc R U . . .
C122 C 0.2222(7) 0.5593(10) 0.8274(9) 0.122(3) Uani 0.49(2) 1 d G U P E 1
H122 H 0.282684 0.524642 0.842922 0.147 Uiso 0.49(2) 1 calc R U P E 1
C123 C 0.1720(15) 0.6208(12) 0.8503(6) 0.119(3) Uani 0.49(2) 1 d G U P E 1
H123 H 0.198122 0.628199 0.881437 0.143 Uiso 0.49(2) 1 calc R U P E 1
C124 C 0.0835(14) 0.6716(8) 0.8276(9) 0.115(3) Uani 0.49(2) 1 d G U P E 1
H124 H 0.049195 0.713629 0.843206 0.138 Uiso 0.49(2) 1 calc R U P E 1
C125 C 0.0453(7) 0.6608(11) 0.7820(10) 0.112(3) Uani 0.49(2) 1 d G U P E 1
H125 H -0.015171 0.695503 0.766460 0.134 Uiso 0.49(2) 1 calc R U P E 1
C126 C 0.0955(17) 0.5993(12) 0.7591(6) 0.116(3) Uani 0.49(2) 1 d G U P E 1
H126 H 0.069389 0.591947 0.727943 0.140 Uiso 0.49(2) 1 calc R U P E 1
C127 C 0.1840(16) 0.5486(8) 0.7818(8) 0.120(3) Uani 0.49(2) 1 d G U P E 1
H127 H 0.218316 0.506515 0.766173 0.144 Uiso 0.49(2) 1 calc R U P E 1
C222 C 0.2195(9) 0.5835(14) 0.8324(7) 0.122(3) Uani 0.51(2) 1 d G U P E 2
H222 H 0.274714 0.565933 0.855341 0.146 Uiso 0.51(2) 1 calc R U P E 2
C223 C 0.2184(11) 0.5536(9) 0.7870(8) 0.125(4) Uani 0.51(2) 1 d G U P E 2
H223 H 0.272815 0.515557 0.778867 0.150 Uiso 0.51(2) 1 calc R U P E 2
C224 C 0.1377(17) 0.5794(11) 0.7534(6) 0.117(3) Uani 0.51(2) 1 d G U P E 2
H224 H 0.136910 0.558927 0.722372 0.141 Uiso 0.51(2) 1 calc R U P E 2
C225 C 0.0581(10) 0.6351(13) 0.7653(7) 0.110(3) Uani 0.51(2) 1 d G U P E 2
H225 H 0.002904 0.652673 0.742350 0.131 Uiso 0.51(2) 1 calc R U P E 2
C226 C 0.0592(10) 0.6650(9) 0.8107(9) 0.113(3) Uani 0.51(2) 1 d G U P E 2
H226 H 0.004801 0.703050 0.818823 0.136 Uiso 0.51(2) 1 calc R U P E 2
C227 C 0.1399(15) 0.6392(12) 0.8443(7) 0.119(3) Uani 0.51(2) 1 d G U P E 2
H227 H 0.140705 0.659681 0.875319 0.143 Uiso 0.51(2) 1 calc R U P E 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N3 2.118(4) . ?
Ru1 N1 2.130(4) . ?
Ru1 N5 2.143(4) . ?
Ru1 C1 2.161(4) . ?
Ru1 C3 2.162(4) . ?
Ru1 C5 2.165(5) . ?
Ru1 C2 2.165(4) . ?
Ru1 C4 2.169(5) . ?
Ni1 N9 1.931(4) . ?
Ni1 N8 1.932(4) . ?
Ni1 N7 1.937(4) . ?
Ni1 N10 1.946(4) . ?
Br1 C9 1.894(6) . ?
Br2 C15 1.885(7) . ?
Br3 C21 1.899(5) . ?
Br4 C27 1.897(6) . ?
B1 N2 1.521(7) . ?
B1 N4 1.535(7) . ?
B1 N6 1.541(7) . ?
B1 H1 1.20(5) . ?
N1 C92 1.329(6) . ?
N1 N2 1.386(5) . ?
N2 C98 1.359(6) . ?
N3 C102 1.314(6) . ?
N3 N4 1.381(5) . ?
N4 C108 1.358(6) . ?
N5 C112 1.327(6) . ?
N5 N6 1.379(5) . ?
N6 C118 1.374(6) . ?
N7 C48 1.381(6) . ?
N7 C45 1.395(5) . ?
N8 C50 1.383(6) . ?
N8 C53 1.400(5) . ?
N9 C58 1.383(6) . ?
N9 C55 1.385(6) . ?
N10 C63 1.381(6) . ?
N10 C60 1.392(6) . ?
N11 C70 1.124(7) . ?
N12 C91 1.129(7) . ?
C1 C2 1.443(6) . ?
C1 C5 1.451(6) . ?
C1 C6 1.494(6) . ?
C2 C3 1.446(7) . ?
C2 C12 1.478(6) . ?
C3 C4 1.444(6) . ?
C3 C18 1.492(6) . ?
C4 C5 1.418(6) . ?
C4 C24 1.504(7) . ?
C5 C30 1.495(6) . ?
C6 C11 1.367(6) . ?
C6 C7 1.394(7) . ?
C7 C8 1.382(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.380(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.367(8) . ?
C10 C11 1.379(7) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C17 1.389(7) . ?
C12 C13 1.399(7) . ?
C13 C14 1.378(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.367(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.365(9) . ?
C16 C17 1.402(8) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.389(7) . ?
C18 C23 1.391(7) . ?
C19 C20 1.394(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.357(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.377(8) . ?
C22 C23 1.390(7) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C29 1.379(6) . ?
C24 C25 1.398(7) . ?
C25 C26 1.382(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.355(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.378(8) . ?
C28 C29 1.386(7) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.361(7) . ?
C30 C35 1.387(6) . ?
C31 C32 1.393(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.389(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.385(7) . ?
C33 C36 1.446(7) . ?
C34 C35 1.370(7) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.193(7) . ?
C37 C38 1.429(7) . ?
C38 C43 1.370(7) . ?
C38 C39 1.395(7) . ?
C39 C40 1.386(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.397(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.364(7) . ?
C41 C44 1.502(6) . ?
C42 C43 1.393(7) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C45 1.368(6) . ?
C44 C63 1.390(6) . ?
C45 C46 1.419(6) . ?
C46 C47 1.338(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.446(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.384(6) . ?
C49 C50 1.385(6) . ?
C49 C64 1.484(6) . ?
C50 C51 1.432(6) . ?
C51 C52 1.348(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.421(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.382(6) . ?
C54 C55 1.377(6) . ?
C54 C71 1.496(6) . ?
C55 C56 1.430(7) . ?
C56 C57 1.342(7) . ?
C56 H56 0.9500 . ?
C57 C58 1.426(7) . ?
C57 H57 0.9500 . ?
C58 C59 1.393(7) . ?
C59 C60 1.380(6) . ?
C59 C85 1.487(7) . ?
C60 C61 1.438(6) . ?
C61 C62 1.345(7) . ?
C61 H61 0.9500 . ?
C62 C63 1.440(6) . ?
C62 H62 0.9500 . ?
C64 C69 1.386(6) . ?
C64 C65 1.404(7) . ?
C65 C66 1.385(7) . ?
C65 H65 0.9500 . ?
C66 C67 1.384(7) . ?
C66 H66 0.9500 . ?
C67 C68 1.390(7) . ?
C67 C70 1.440(8) . ?
C68 C69 1.390(7) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C71 C76 1.378(7) . ?
C71 C72 1.380(7) . ?
C72 C73 1.391(7) . ?
C72 H72 0.9500 . ?
C73 C74 1.377(8) . ?
C73 C77 1.538(10) . ?
C73 C77' 1.553(16) . ?
C77 C79 1.522(11) . ?
C77 C78 1.538(11) . ?
C77 C80 1.540(11) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C77' C78' 1.538(14) . ?
C77' C80' 1.540(14) . ?
C77' C79' 1.544(14) . ?
C78' H78D 0.9800 . ?
C78' H78E 0.9800 . ?
C78' H78F 0.9800 . ?
C79' H79D 0.9800 . ?
C79' H79E 0.9800 . ?
C79' H79F 0.9800 . ?
C80' H80D 0.9800 . ?
C80' H80E 0.9800 . ?
C80' H80F 0.9800 . ?
C74 C75 1.380(8) . ?
C74 H74 0.9500 . ?
C75 C76 1.390(7) . ?
C75 C81 1.562(12) . ?
C75 C81' 1.576(14) . ?
C81 C83 1.537(12) . ?
C81 C82 1.549(12) . ?
C81 C84 1.555(11) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C81' C83' 1.547(13) . ?
C81' C84' 1.548(13) . ?
C81' C82' 1.553(13) . ?
C82' H82D 0.9800 . ?
C82' H82E 0.9800 . ?
C82' H82F 0.9800 . ?
C83' H83D 0.9800 . ?
C83' H83E 0.9800 . ?
C83' H83F 0.9800 . ?
C84' H84D 0.9800 . ?
C84' H84E 0.9800 . ?
C84' H84F 0.9800 . ?
C76 H76 0.9500 . ?
C85 C90 1.368(7) . ?
C85 C86 1.375(7) . ?
C86 C87 1.374(8) . ?
C86 H86 0.9500 . ?
C87 C88 1.388(8) . ?
C87 H87 0.9500 . ?
C88 C89 1.378(7) . ?
C88 C91 1.436(8) . ?
C89 C90 1.372(7) . ?
C89 H89 0.9500 . ?
C90 H90 0.9500 . ?
C92 C93 1.406(7) . ?
C92 H92 0.9500 . ?
C93 C94 1.403(7) . ?
C93 C98 1.420(7) . ?
C94 C95 1.373(7) . ?
C94 H94 0.9500 . ?
C95 C96 1.401(8) . ?
C95 H95 0.9500 . ?
C96 C97 1.380(7) . ?
C96 C99 1.495(7) . ?
C96 C99' 1.495(7) . ?
C99 S1 1.801(7) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
S1 C100 1.819(9) . ?
C100 C101 1.492(9) . ?
C100 H10C 0.9900 . ?
C100 H10D 0.9900 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
C101 H10G 0.9800 . ?
C99' S1' 1.836(8) . ?
C99' H99C 0.9900 . ?
C99' H99D 0.9900 . ?
S1' C200 1.932(15) . ?
C200 C201 1.519(18) . ?
C200 H20C 0.9900 . ?
C200 H20D 0.9900 . ?
C201 H20E 0.9800 . ?
C201 H20F 0.9800 . ?
C201 H20G 0.9800 . ?
C97 C98 1.401(6) . ?
C97 H97 0.9500 . ?
C102 C103 1.396(7) . ?
C102 H102 0.9500 . ?
C103 C108 1.413(7) . ?
C103 C104 1.434(8) . ?
C104 C105 1.357(8) . ?
C104 H104 0.9500 . ?
C105 C106 1.404(8) . ?
C105 H105 0.9500 . ?
C106 C107 1.383(8) . ?
C106 C209 1.538(8) . ?
C106 C109 1.538(8) . ?
C107 C108 1.395(7) . ?
C107 H107 0.9500 . ?
C109 S2 1.797(7) . ?
C109 H10H 0.9900 . ?
C109 H10I 0.9900 . ?
S2 C110 1.816(10) . ?
C110 C111 1.424(13) . ?
C110 H11C 0.9900 . ?
C110 H11D 0.9900 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C111 H11G 0.9800 . ?
C209 S2' 1.902(15) . ?
C209 H20H 0.9900 . ?
C209 H20I 0.9900 . ?
S2' C210 1.83(2) . ?
C210 C211 1.43(2) . ?
C210 H21C 0.9900 . ?
C210 H21D 0.9900 . ?
C211 H21E 0.9800 . ?
C211 H21F 0.9800 . ?
C211 H21G 0.9800 . ?
C112 C113 1.417(7) . ?
C112 H112 0.9500 . ?
C113 C118 1.388(8) . ?
C113 C114 1.412(8) . ?
C114 C115 1.365(9) . ?
C114 H114 0.9500 . ?
C115 C116 1.391(9) . ?
C115 H115 0.9500 . ?
C116 C117 1.381(8) . ?
C116 C119 1.518(8) . ?
C117 C118 1.409(7) . ?
C117 H117 0.9500 . ?
C119 S3 1.794(7) . ?
C119 H11H 0.9900 . ?
C119 H11I 0.9900 . ?
S3 C120 1.854(10) . ?
C120 C121 1.482(13) . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C121 H12C 0.9800 . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C122 C123 1.3900 . ?
C122 C127 1.3900 . ?
C122 H122 0.9500 . ?
C123 C124 1.3900 . ?
C123 H123 0.9500 . ?
C124 C125 1.3900 . ?
C124 H124 0.9500 . ?
C125 C126 1.3900 . ?
C125 H125 0.9500 . ?
C126 C127 1.3900 . ?
C126 H126 0.9500 . ?
C127 H127 0.9500 . ?
C222 C223 1.3900 . ?
C222 C227 1.3900 . ?
C222 H222 0.9500 . ?
C223 C224 1.3900 . ?
C223 H223 0.9500 . ?
C224 C225 1.3900 . ?
C224 H224 0.9500 . ?
C225 C226 1.3900 . ?
C225 H225 0.9500 . ?
C226 C227 1.3900 . ?
C226 H226 0.9500 . ?
C227 H227 0.9500 . ?

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
N3 Ru1 N1 87.18(15) . . ?
N3 Ru1 N5 79.26(16) . . ?
N1 Ru1 N5 83.72(15) . . ?
N3 Ru1 C1 160.41(17) . . ?
N1 Ru1 C1 99.85(16) . . ?
N5 Ru1 C1 119.49(17) . . ?
N3 Ru1 C3 103.20(17) . . ?
N1 Ru1 C3 161.98(16) . . ?
N5 Ru1 C3 112.43(17) . . ?
C1 Ru1 C3 65.76(18) . . ?
N3 Ru1 C5 122.19(17) . . ?
N1 Ru1 C5 96.69(16) . . ?
N5 Ru1 C5 158.55(18) . . ?
C1 Ru1 C5 39.20(17) . . ?
C3 Ru1 C5 65.34(17) . . ?
N3 Ru1 C2 138.94(17) . . ?
N1 Ru1 C2 133.74(17) . . ?
N5 Ru1 C2 99.19(16) . . ?
C1 Ru1 C2 38.98(16) . . ?
C3 Ru1 C2 39.05(18) . . ?
C5 Ru1 C2 65.11(16) . . ?
N3 Ru1 C4 96.21(17) . . ?
N1 Ru1 C4 126.27(16) . . ?
N5 Ru1 C4 149.68(16) . . ?
C1 Ru1 C4 64.85(17) . . ?
C3 Ru1 C4 38.95(17) . . ?
C5 Ru1 C4 38.20(17) . . ?
C2 Ru1 C4 64.67(17) . . ?
N9 Ni1 N8 90.67(16) . . ?
N9 Ni1 N7 174.09(16) . . ?
N8 Ni1 N7 89.75(16) . . ?
N9 Ni1 N10 89.69(16) . . ?
N8 Ni1 N10 174.97(15) . . ?
N7 Ni1 N10 90.41(16) . . ?
N2 B1 N4 108.9(4) . . ?
N2 B1 N6 108.2(4) . . ?
N4 B1 N6 107.9(4) . . ?
N2 B1 H1 112(2) . . ?
N4 B1 H1 110(2) . . ?
N6 B1 H1 109(2) . . ?
C92 N1 N2 107.2(4) . . ?
C92 N1 Ru1 131.0(3) . . ?
N2 N1 Ru1 121.8(3) . . ?
C98 N2 N1 109.4(4) . . ?
C98 N2 B1 132.3(4) . . ?
N1 N2 B1 118.2(4) . . ?
C102 N3 N4 107.3(4) . . ?
C102 N3 Ru1 131.2(3) . . ?
N4 N3 Ru1 121.0(3) . . ?
C108 N4 N3 109.2(4) . . ?
C108 N4 B1 131.9(4) . . ?
N3 N4 B1 117.9(4) . . ?
C112 N5 N6 108.0(4) . . ?
C112 N5 Ru1 131.8(4) . . ?
N6 N5 Ru1 119.9(3) . . ?
C118 N6 N5 108.6(4) . . ?
C118 N6 B1 131.1(4) . . ?
N5 N6 B1 120.1(4) . . ?
C48 N7 C45 104.7(4) . . ?
C48 N7 Ni1 127.9(3) . . ?
C45 N7 Ni1 127.1(3) . . ?
C50 N8 C53 104.2(4) . . ?
C50 N8 Ni1 128.3(3) . . ?
C53 N8 Ni1 127.3(3) . . ?
C58 N9 C55 103.7(4) . . ?
C58 N9 Ni1 128.6(3) . . ?
C55 N9 Ni1 127.6(3) . . ?
C63 N10 C60 104.3(4) . . ?
C63 N10 Ni1 128.0(3) . . ?
C60 N10 Ni1 127.7(3) . . ?
C2 C1 C5 107.2(4) . . ?
C2 C1 C6 125.9(4) . . ?
C5 C1 C6 125.1(4) . . ?
C2 C1 Ru1 70.7(3) . . ?
C5 C1 Ru1 70.6(3) . . ?
C6 C1 Ru1 135.7(3) . . ?
C1 C2 C3 108.6(4) . . ?
C1 C2 C12 124.3(5) . . ?
C3 C2 C12 126.3(4) . . ?
C1 C2 Ru1 70.4(2) . . ?
C3 C2 Ru1 70.4(3) . . ?
C12 C2 Ru1 133.0(3) . . ?
C4 C3 C2 106.7(4) . . ?
C4 C3 C18 128.6(5) . . ?
C2 C3 C18 124.7(4) . . ?
C4 C3 Ru1 70.8(3) . . ?
C2 C3 Ru1 70.6(3) . . ?
C18 C3 Ru1 125.6(3) . . ?
C5 C4 C3 109.4(4) . . ?
C5 C4 C24 123.0(4) . . ?
C3 C4 C24 125.6(4) . . ?
C5 C4 Ru1 70.8(3) . . ?
C3 C4 Ru1 70.3(3) . . ?
C24 C4 Ru1 137.9(3) . . ?
C4 C5 C1 108.0(4) . . ?
C4 C5 C30 123.4(4) . . ?
C1 C5 C30 128.4(4) . . ?
C4 C5 Ru1 71.0(3) . . ?
C1 C5 Ru1 70.2(3) . . ?
C30 C5 Ru1 127.6(3) . . ?
C11 C6 C7 117.6(5) . . ?
C11 C6 C1 119.6(4) . . ?
C7 C6 C1 122.7(4) . . ?
C8 C7 C6 120.5(5) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C9 C8 C7 119.6(5) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C10 C9 C8 120.9(5) . . ?
C10 C9 Br1 120.0(5) . . ?
C8 C9 Br1 119.1(5) . . ?
C9 C10 C11 118.4(5) . . ?
C9 C10 H10 120.8 . . ?
C11 C10 H10 120.8 . . ?
C6 C11 C10 123.0(5) . . ?
C6 C11 H11 118.5 . . ?
C10 C11 H11 118.5 . . ?
C17 C12 C13 117.0(5) . . ?
C17 C12 C2 123.0(5) . . ?
C13 C12 C2 119.9(5) . . ?
C14 C13 C12 122.3(6) . . ?
C14 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
C15 C14 C13 119.4(6) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C16 C15 C14 120.4(6) . . ?
C16 C15 Br2 119.4(6) . . ?
C14 C15 Br2 120.2(5) . . ?
C15 C16 C17 120.4(7) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C12 C17 C16 120.5(6) . . ?
C12 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C19 C18 C23 118.1(5) . . ?
C19 C18 C3 120.7(4) . . ?
C23 C18 C3 121.2(5) . . ?
C18 C19 C20 120.9(5) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C21 C20 C19 119.5(5) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 121.3(5) . . ?
C20 C21 Br3 120.0(4) . . ?
C22 C21 Br3 118.7(4) . . ?
C21 C22 C23 119.2(5) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C22 C23 C18 120.9(5) . . ?
C22 C23 H23 119.6 . . ?
C18 C23 H23 119.6 . . ?
C29 C24 C25 117.9(5) . . ?
C29 C24 C4 116.9(4) . . ?
C25 C24 C4 125.0(4) . . ?
C26 C25 C24 120.3(5) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C27 C26 C25 120.4(5) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C28 120.9(6) . . ?
C26 C27 Br4 121.1(5) . . ?
C28 C27 Br4 118.0(4) . . ?
C27 C28 C29 118.8(5) . . ?
C27 C28 H28 120.6 . . ?
C29 C28 H28 120.6 . . ?
C24 C29 C28 121.6(5) . . ?
C24 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C31 C30 C35 118.3(4) . . ?
C31 C30 C5 121.6(4) . . ?
C35 C30 C5 120.1(4) . . ?
C30 C31 C32 121.3(5) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
C33 C32 C31 120.0(5) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C34 C33 C32 118.4(5) . . ?
C34 C33 C36 120.0(5) . . ?
C32 C33 C36 121.5(5) . . ?
C35 C34 C33 120.6(5) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C30 121.3(5) . . ?
C34 C35 H35 119.3 . . ?
C30 C35 H35 119.3 . . ?
C37 C36 C33 175.5(7) . . ?
C36 C37 C38 179.3(7) . . ?
C43 C38 C39 119.4(5) . . ?
C43 C38 C37 120.4(5) . . ?
C39 C38 C37 120.2(5) . . ?
C40 C39 C38 120.0(5) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C41 120.3(5) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C42 C41 C40 119.0(5) . . ?
C42 C41 C44 121.6(4) . . ?
C40 C41 C44 119.4(4) . . ?
C41 C42 C43 121.0(5) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 H42 119.5 . . ?
C38 C43 C42 120.3(5) . . ?
C38 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C45 C44 C63 123.1(4) . . ?
C45 C44 C41 118.7(4) . . ?
C63 C44 C41 118.2(4) . . ?
C44 C45 N7 125.4(4) . . ?
C44 C45 C46 124.3(4) . . ?
N7 C45 C46 110.2(4) . . ?
C47 C46 C45 107.9(4) . . ?
C47 C46 H46 126.0 . . ?
C45 C46 H46 126.0 . . ?
C46 C47 C48 107.1(4) . . ?
C46 C47 H47 126.5 . . ?
C48 C47 H47 126.5 . . ?
N7 C48 C49 126.0(4) . . ?
N7 C48 C47 109.9(4) . . ?
C49 C48 C47 124.2(5) . . ?
C48 C49 C50 121.1(4) . . ?
C48 C49 C64 118.1(4) . . ?
C50 C49 C64 120.8(4) . . ?
N8 C50 C49 125.4(4) . . ?
N8 C50 C51 109.7(4) . . ?
C49 C50 C51 124.8(4) . . ?
C52 C51 C50 108.5(4) . . ?
C52 C51 H51 125.7 . . ?
C50 C51 H51 125.7 . . ?
C51 C52 C53 106.1(4) . . ?
C51 C52 H52 127.0 . . ?
C53 C52 H52 127.0 . . ?
C54 C53 N8 124.9(4) . . ?
C54 C53 C52 123.8(4) . . ?
N8 C53 C52 111.2(4) . . ?
C55 C54 C53 122.8(4) . . ?
C55 C54 C71 118.1(4) . . ?
C53 C54 C71 119.0(4) . . ?
C54 C55 N9 124.8(5) . . ?
C54 C55 C56 123.6(4) . . ?
N9 C55 C56 110.8(4) . . ?
C57 C56 C55 107.2(4) . . ?
C57 C56 H56 126.4 . . ?
C55 C56 H56 126.4 . . ?
C56 C57 C58 106.8(5) . . ?
C56 C57 H57 126.6 . . ?
C58 C57 H57 126.6 . . ?
N9 C58 C59 125.5(4) . . ?
N9 C58 C57 111.3(4) . . ?
C59 C58 C57 123.2(5) . . ?
C60 C59 C58 121.3(4) . . ?
C60 C59 C85 120.5(4) . . ?
C58 C59 C85 118.2(4) . . ?
C59 C60 N10 125.6(4) . . ?
C59 C60 C61 123.5(5) . . ?
N10 C60 C61 110.5(4) . . ?
C62 C61 C60 107.3(5) . . ?
C62 C61 H61 126.3 . . ?
C60 C61 H61 126.3 . . ?
C61 C62 C63 106.8(4) . . ?
C61 C62 H62 126.6 . . ?
C63 C62 H62 126.6 . . ?
N10 C63 C44 124.8(4) . . ?
N10 C63 C62 111.1(4) . . ?
C44 C63 C62 124.1(4) . . ?
C69 C64 C65 117.8(5) . . ?
C69 C64 C49 122.1(4) . . ?
C65 C64 C49 120.1(4) . . ?
C66 C65 C64 121.3(5) . . ?
C66 C65 H65 119.4 . . ?
C64 C65 H65 119.4 . . ?
C67 C66 C65 119.8(5) . . ?
C67 C66 H66 120.1 . . ?
C65 C66 H66 120.1 . . ?
C66 C67 C68 120.0(5) . . ?
C66 C67 C70 121.0(5) . . ?
C68 C67 C70 119.0(5) . . ?
C67 C68 C69 119.6(5) . . ?
C67 C68 H68 120.2 . . ?
C69 C68 H68 120.2 . . ?
C64 C69 C68 121.5(5) . . ?
C64 C69 H69 119.3 . . ?
C68 C69 H69 119.3 . . ?
N11 C70 C67 178.8(8) . . ?
C76 C71 C72 118.9(5) . . ?
C76 C71 C54 118.3(5) . . ?
C72 C71 C54 122.8(5) . . ?
C71 C72 C73 121.6(6) . . ?
C71 C72 H72 119.2 . . ?
C73 C72 H72 119.2 . . ?
C74 C73 C72 116.8(5) . . ?
C74 C73 C77 123.0(6) . . ?
C72 C73 C77 120.1(7) . . ?
C74 C73 C77' 124.4(9) . . ?
C72 C73 C77' 118.3(9) . . ?
C79 C77 C78 108.4(10) . . ?
C79 C77 C73 108.8(8) . . ?
C78 C77 C73 111.2(8) . . ?
C79 C77 C80 110.0(9) . . ?
C78 C77 C80 107.9(8) . . ?
C73 C77 C80 110.5(8) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C78' C77' C80' 107.8(15) . . ?
C78' C77' C79' 109.6(16) . . ?
C80' C77' C79' 106.4(15) . . ?
C78' C77' C73 113.7(15) . . ?
C80' C77' C73 112.2(13) . . ?
C79' C77' C73 106.8(14) . . ?
C77' C78' H78D 109.5 . . ?
C77' C78' H78E 109.5 . . ?
H78D C78' H78E 109.5 . . ?
C77' C78' H78F 109.5 . . ?
H78D C78' H78F 109.5 . . ?
H78E C78' H78F 109.5 . . ?
C77' C79' H79D 109.5 . . ?
C77' C79' H79E 109.5 . . ?
H79D C79' H79E 109.5 . . ?
C77' C79' H79F 109.5 . . ?
H79D C79' H79F 109.5 . . ?
H79E C79' H79F 109.5 . . ?
C77' C80' H80D 109.5 . . ?
C77' C80' H80E 109.5 . . ?
H80D C80' H80E 109.5 . . ?
C77' C80' H80F 109.5 . . ?
H80D C80' H80F 109.5 . . ?
H80E C80' H80F 109.5 . . ?
C73 C74 C75 124.2(5) . . ?
C73 C74 H74 117.9 . . ?
C75 C74 H74 117.9 . . ?
C74 C75 C76 116.5(5) . . ?
C74 C75 C81 122.7(6) . . ?
C76 C75 C81 119.9(7) . . ?
C74 C75 C81' 122.5(7) . . ?
C76 C75 C81' 120.1(7) . . ?
C83 C81 C82 109.6(11) . . ?
C83 C81 C84 111.6(11) . . ?
C82 C81 C84 105.2(10) . . ?
C83 C81 C75 108.3(10) . . ?
C82 C81 C75 112.2(8) . . ?
C84 C81 C75 109.9(9) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83' C81' C84' 114.3(13) . . ?
C83' C81' C82' 105.5(13) . . ?
C84' C81' C82' 112.9(13) . . ?
C83' C81' C75 111.1(12) . . ?
C84' C81' C75 109.8(10) . . ?
C82' C81' C75 102.5(10) . . ?
C81' C82' H82D 109.5 . . ?
C81' C82' H82E 109.5 . . ?
H82D C82' H82E 109.5 . . ?
C81' C82' H82F 109.5 . . ?
H82D C82' H82F 109.5 . . ?
H82E C82' H82F 109.5 . . ?
C81' C83' H83D 109.5 . . ?
C81' C83' H83E 109.5 . . ?
H83D C83' H83E 109.5 . . ?
C81' C83' H83F 109.5 . . ?
H83D C83' H83F 109.5 . . ?
H83E C83' H83F 109.5 . . ?
C81' C84' H84D 109.5 . . ?
C81' C84' H84E 109.5 . . ?
H84D C84' H84E 109.5 . . ?
C81' C84' H84F 109.5 . . ?
H84D C84' H84F 109.5 . . ?
H84E C84' H84F 109.5 . . ?
C71 C76 C75 122.0(5) . . ?
C71 C76 H76 119.0 . . ?
C75 C76 H76 119.0 . . ?
C90 C85 C86 117.9(5) . . ?
C90 C85 C59 122.8(5) . . ?
C86 C85 C59 119.3(5) . . ?
C87 C86 C85 121.9(5) . . ?
C87 C86 H86 119.1 . . ?
C85 C86 H86 119.1 . . ?
C86 C87 C88 119.5(5) . . ?
C86 C87 H87 120.2 . . ?
C88 C87 H87 120.2 . . ?
C89 C88 C87 118.8(5) . . ?
C89 C88 C91 121.1(5) . . ?
C87 C88 C91 120.2(5) . . ?
C90 C89 C88 120.4(5) . . ?
C90 C89 H89 119.8 . . ?
C88 C89 H89 119.8 . . ?
C85 C90 C89 121.5(5) . . ?
C85 C90 H90 119.2 . . ?
C89 C90 H90 119.2 . . ?
N12 C91 C88 178.7(7) . . ?
N1 C92 C93 111.3(5) . . ?
N1 C92 H92 124.4 . . ?
C93 C92 H92 124.4 . . ?
C94 C93 C92 136.1(5) . . ?
C94 C93 C98 119.7(5) . . ?
C92 C93 C98 104.2(4) . . ?
C95 C94 C93 117.7(5) . . ?
C95 C94 H94 121.1 . . ?
C93 C94 H94 121.1 . . ?
C94 C95 C96 122.8(5) . . ?
C94 C95 H95 118.6 . . ?
C96 C95 H95 118.6 . . ?
C97 C96 C95 120.5(5) . . ?
C97 C96 C99 120.1(6) . . ?
C95 C96 C99 119.4(5) . . ?
C97 C96 C99' 120.1(6) . . ?
C95 C96 C99' 119.4(5) . . ?
C96 C99 S1 117.5(5) . . ?
C96 C99 H99A 107.9 . . ?
S1 C99 H99A 107.9 . . ?
C96 C99 H99B 107.9 . . ?
S1 C99 H99B 107.9 . . ?
H99A C99 H99B 107.2 . . ?
C99 S1 C100 100.4(7) . . ?
C101 C100 S1 107.5(8) . . ?
C101 C100 H10C 110.2 . . ?
S1 C100 H10C 110.2 . . ?
C101 C100 H10D 110.2 . . ?
S1 C100 H10D 110.2 . . ?
H10C C100 H10D 108.5 . . ?
C100 C101 H10E 109.5 . . ?
C100 C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
C100 C101 H10G 109.5 . . ?
H10E C101 H10G 109.5 . . ?
H10F C101 H10G 109.5 . . ?
C96 C99' S1' 111.9(5) . . ?
C96 C99' H99C 109.2 . . ?
S1' C99' H99C 109.2 . . ?
C96 C99' H99D 109.2 . . ?
S1' C99' H99D 109.2 . . ?
H99C C99' H99D 107.9 . . ?
C99' S1' C200 97.5(6) . . ?
C201 C200 S1' 91.8(13) . . ?
C201 C200 H20C 113.3 . . ?
S1' C200 H20C 113.3 . . ?
C201 C200 H20D 113.3 . . ?
S1' C200 H20D 113.3 . . ?
H20C C200 H20D 110.6 . . ?
C200 C201 H20E 109.5 . . ?
C200 C201 H20F 109.5 . . ?
H20E C201 H20F 109.5 . . ?
C200 C201 H20G 109.5 . . ?
H20E C201 H20G 109.5 . . ?
H20F C201 H20G 109.5 . . ?
C96 C97 C98 117.8(5) . . ?
C96 C97 H97 121.1 . . ?
C98 C97 H97 121.1 . . ?
N2 C98 C97 130.6(5) . . ?
N2 C98 C93 107.9(4) . . ?
C97 C98 C93 121.5(5) . . ?
N3 C102 C103 111.4(5) . . ?
N3 C102 H102 124.3 . . ?
C103 C102 H102 124.3 . . ?
C102 C103 C108 104.5(5) . . ?
C102 C103 C104 136.2(5) . . ?
C108 C103 C104 119.3(5) . . ?
C105 C104 C103 118.2(6) . . ?
C105 C104 H104 120.9 . . ?
C103 C104 H104 120.9 . . ?
C104 C105 C106 121.7(6) . . ?
C104 C105 H105 119.1 . . ?
C106 C105 H105 119.2 . . ?
C107 C106 C105 121.7(5) . . ?
C107 C106 C209 120.9(6) . . ?
C105 C106 C209 117.4(6) . . ?
C107 C106 C109 120.9(6) . . ?
C105 C106 C109 117.4(6) . . ?
C106 C107 C108 117.6(5) . . ?
C106 C107 H107 121.2 . . ?
C108 C107 H107 121.2 . . ?
N4 C108 C107 130.9(5) . . ?
N4 C108 C103 107.5(4) . . ?
C107 C108 C103 121.5(5) . . ?
C106 C109 S2 112.9(5) . . ?
C106 C109 H10H 109.0 . . ?
S2 C109 H10H 109.0 . . ?
C106 C109 H10I 109.0 . . ?
S2 C109 H10I 109.0 . . ?
H10H C109 H10I 107.8 . . ?
C109 S2 C110 101.4(4) . . ?
C111 C110 S2 115.0(8) . . ?
C111 C110 H11C 108.5 . . ?
S2 C110 H11C 108.5 . . ?
C111 C110 H11D 108.5 . . ?
S2 C110 H11D 108.5 . . ?
H11C C110 H11D 107.5 . . ?
C110 C111 H11E 109.5 . . ?
C110 C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C110 C111 H11G 109.5 . . ?
H11E C111 H11G 109.5 . . ?
H11F C111 H11G 109.5 . . ?
C106 C209 S2' 111.1(7) . . ?
C106 C209 H20H 109.4 . . ?
S2' C209 H20H 109.4 . . ?
C106 C209 H20I 109.4 . . ?
S2' C209 H20I 109.4 . . ?
H20H C209 H20I 108.0 . . ?
C210 S2' C209 97.4(17) . . ?
C211 C210 S2' 114(3) . . ?
C211 C210 H21C 108.7 . . ?
S2' C210 H21C 108.7 . . ?
C211 C210 H21D 108.7 . . ?
S2' C210 H21D 108.7 . . ?
H21C C210 H21D 107.6 . . ?
C210 C211 H21E 109.5 . . ?
C210 C211 H21F 109.5 . . ?
H21E C211 H21F 109.5 . . ?
C210 C211 H21G 109.5 . . ?
H21E C211 H21G 109.5 . . ?
H21F C211 H21G 109.5 . . ?
N5 C112 C113 110.0(5) . . ?
N5 C112 H112 125.0 . . ?
C113 C112 H112 125.0 . . ?
C118 C113 C114 119.8(5) . . ?
C118 C113 C112 105.2(5) . . ?
C114 C113 C112 135.0(6) . . ?
C115 C114 C113 117.9(7) . . ?
C115 C114 H114 121.0 . . ?
C113 C114 H114 121.0 . . ?
C114 C115 C116 122.4(6) . . ?
C114 C115 H115 118.8 . . ?
C116 C115 H115 118.8 . . ?
C117 C116 C115 121.0(6) . . ?
C117 C116 C119 119.4(6) . . ?
C115 C116 C119 119.6(6) . . ?
C116 C117 C118 117.1(6) . . ?
C116 C117 H117 121.4 . . ?
C118 C117 H117 121.4 . . ?
N6 C118 C113 108.2(4) . . ?
N6 C118 C117 130.0(5) . . ?
C113 C118 C117 121.8(5) . . ?
C116 C119 S3 112.2(5) . . ?
C116 C119 H11H 109.2 . . ?
S3 C119 H11H 109.2 . . ?
C116 C119 H11I 109.2 . . ?
S3 C119 H11I 109.2 . . ?
H11H C119 H11I 107.9 . . ?
C119 S3 C120 102.6(5) . . ?
C121 C120 S3 110.0(9) . . ?
C121 C120 H12A 109.7 . . ?
S3 C120 H12A 109.7 . . ?
C121 C120 H12B 109.7 . . ?
S3 C120 H12B 109.7 . . ?
H12A C120 H12B 108.2 . . ?
C120 C121 H12C 109.5 . . ?
C120 C121 H12D 109.5 . . ?
H12C C121 H12D 109.5 . . ?
C120 C121 H12E 109.5 . . ?
H12C C121 H12E 109.5 . . ?
H12D C121 H12E 109.5 . . ?
C123 C122 C127 120.0 . . ?
C123 C122 H122 120.0 . . ?
C127 C122 H122 120.0 . . ?
C122 C123 C124 120.0 . . ?
C122 C123 H123 120.0 . . ?
C124 C123 H123 120.0 . . ?
C125 C124 C123 120.0 . . ?
C125 C124 H124 120.0 . . ?
C123 C124 H124 120.0 . . ?
C124 C125 C126 120.0 . . ?
C124 C125 H125 120.0 . . ?
C126 C125 H125 120.0 . . ?
C127 C126 C125 120.0 . . ?
C127 C126 H126 120.0 . . ?
C125 C126 H126 120.0 . . ?
C126 C127 C122 120.0 . . ?
C126 C127 H127 120.0 . . ?
C122 C127 H127 120.0 . . ?
C223 C222 C227 120.0 . . ?
C223 C222 H222 120.0 . . ?
C227 C222 H222 120.0 . . ?
C224 C223 C222 120.0 . . ?
C224 C223 H223 120.0 . . ?
C222 C223 H223 120.0 . . ?
C223 C224 C225 120.0 . . ?
C223 C224 H224 120.0 . . ?
C225 C224 H224 120.0 . . ?
C226 C225 C224 120.0 . . ?
C226 C225 H225 120.0 . . ?
C224 C225 H225 120.0 . . ?
C227 C226 C225 120.0 . . ?
C227 C226 H226 120.0 . . ?
C225 C226 H226 120.0 . . ?
C226 C227 C222 120.0 . . ?
C226 C227 H227 120.0 . . ?
C222 C227 H227 120.0 . . ?

_refine_diff_density_max         0.990
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.072




#===END
