# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# 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_b
_database_code_depnum_ccdc_archive 'CCDC 1892731'
loop_
_audit_author_name
_audit_author_address
"Smol'yakov "
;A. N. Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2019-01-22 deposited with the CCDC.	2019-02-18 downloaded from the CCDC.
;
_audit_creation_date             2019-01-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H32 N4 Ni O4, 0.5(C H2 Cl2), 0.5(C Cl4)'
_chemical_formula_sum            'C32 H33 Cl3 N4 Ni O4'
_chemical_formula_weight         702.68
_chemical_absolute_configuration rm
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   9.3743(5)
_cell_length_b                   13.3790(7)
_cell_length_c                   14.9327(8)
_cell_angle_alpha                81.0080(10)
_cell_angle_beta                 89.6580(10)
_cell_angle_gamma                80.2760(10)
_cell_volume                     1822.85(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5116
_cell_measurement_temperature    120
_cell_measurement_theta_max      26.596
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.939
_shelx_estimated_absorpt_T_min   0.797
_exptl_absorpt_coefficient_mu    0.790
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0490 before and 0.0420 after correction. The Ratio of minimum to maximum transmission is 0.9182. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0158
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17604
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.564
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.960
_reflns_Friedel_fraction_full    0.966
_reflns_Friedel_fraction_max     0.960
_reflns_number_gt                12635
_reflns_number_total             14086
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.868
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 
;
 Flack x determined using 5681 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.047(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     801
_refine_ls_number_reflns         14086
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0545
_refine_ls_restrained_S_all      1.037
_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)+(0.0877P)²+1.1044P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1460
_refine_ls_wR_factor_ref         0.1513
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl7S-C3S = Cl8S-C3S = Cl5S-C3S = Cl6S-C3S
 1.72 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(Cl5S) \\sim Ueq, Uanis(Cl6S) \\sim Ueq, Uanis(Cl7S) \\sim Ueq,
Uanis(Cl8S) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uiso(C1S) = Uiso(C2S)
Uanis(Cl7S) = Uanis(Cl8S)
Uanis(Cl5S) = Uanis(Cl6S)
4. Others
 Sof(C1S)=Sof(H1SA)=Sof(H1SB)=1-FVAR(1)
 Sof(C2S)=Sof(H2SA)=Sof(H2SB)=FVAR(1)
 Sof(Cl7S)=Sof(Cl6S)=1-FVAR(2)
 Sof(Cl5S)=Sof(Cl8S)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C29B(H29B), C27B(H27C), C28A(H28A), C4A(H4A), C26A(H26A), C4B(H4B)
5.b Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C28B(H28B,H28C), C27A(H27A,H27B), C6A(H6AA,H6AB), C1B(H1BA,
 H1BB), C3A(H3AA,H3AB), C3B(H3BA,H3BB), C6B(H6BA,H6BB), C2B(H2BA,H2BB),
 C2A(H2AA,H2AB), C1S(H1SA,H1SB), C2S(H2SA,H2SB)
5.c Aromatic/amide H refined with riding coordinates:
 C8A(H8A), C16B(H16B), C25B(H25B), C15A(H15A), C17A(H17A), C12B(H12B),
 C9A(H9A), C16A(H16A), C14B(H14B), C25A(H25A), C8B(H8B), C21A(H21A), C24B(H24B),
  C21B(H21B), C17B(H17B), C24A(H24A), C12A(H12A), C14A(H14A), C11B(H11B),
 C15B(H15B), C10B(H10B), C10A(H10A), C22B(H22B), C22A(H22A), C23B(H23B),
 C11A(H11A), C9B(H9B), C23A(H23A)
5.d X=CH2 refined with riding coordinates:
 N4A(H4AA,H4AB), N4B(H4BA,H4BB)
5.e Idealised Me refined as rotating group:
 C31B(H31A,H31B,H31C), C30A(H30A,H30B,H30C)
;
_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
Ni1A Ni 1.07744(7) 0.41394(5) 0.19294(5) 0.02875(18) Uani 1 1 d . . . . .
Ni1B Ni 0.66868(7) 0.07027(5) 0.82343(5) 0.0333(2) Uani 1 1 d . . . . .
Cl2S Cl 0.6217(3) 1.0611(2) 0.2977(2) 0.0825(7) Uani 1 1 d . . . . .
Cl1S Cl 0.7471(3) 1.2395(3) 0.2142(2) 0.0875(8) Uani 1 1 d . . . . .
Cl4S Cl 1.0887(3) 0.6911(2) 0.4168(4) 0.1160(14) Uani 1 1 d . . . . .
Cl3S Cl 0.8859(4) 0.8736(3) 0.3826(3) 0.1211(13) Uani 1 1 d . . . . .
O2A O 1.1619(5) 0.4642(4) 0.4330(3) 0.0376(10) Uani 1 1 d . . . . .
O2B O 0.7714(5) -0.0118(4) 0.5907(3) 0.0369(10) Uani 1 1 d . . . . .
O1B O 0.7779(5) 0.0504(4) 0.7206(3) 0.0349(10) Uani 1 1 d . . . . .
O1A O 1.1868(4) 0.4232(3) 0.2952(3) 0.0309(9) Uani 1 1 d . . . . .
Cl7S Cl 1.211(4) 0.876(4) 0.385(3) 0.157(6) Uani 0.268(14) 1 d D U P A 2
O4A O 0.7095(5) 0.2485(4) 0.5299(4) 0.0515(13) Uani 1 1 d . . . . .
O3A O 0.9924(7) 0.3199(5) -0.0330(4) 0.0546(14) Uani 1 1 d . . . . .
N2A N 0.9208(5) 0.4805(4) 0.2469(3) 0.0277(10) Uani 1 1 d . . . . .
O3B O 0.5315(7) 0.1968(4) 1.0338(4) 0.0580(16) Uani 1 1 d . . . . .
N1A N 1.2436(6) 0.3317(4) 0.1470(4) 0.0348(12) Uani 1 1 d . . . . .
O4B O 0.2223(6) 0.1962(6) 0.4712(4) 0.0686(19) Uani 1 1 d . . . . .
N3B N 0.5702(7) 0.0832(4) 0.9286(4) 0.0400(13) Uani 1 1 d . . . . .
N3A N 0.9802(6) 0.4135(4) 0.0857(4) 0.0359(12) Uani 1 1 d . . . . .
C29B C 0.4545(8) 0.1022(7) 0.5254(5) 0.0476(18) Uani 1 1 d . . . . .
H29B H 0.5538 0.1072 0.5022 0.057 Uiso 1 1 calc R . . . .
C00O C 1.1114(7) 0.4522(5) 0.3610(4) 0.0290(12) Uani 1 1 d . . . . .
C26B C 0.7146(7) 0.0118(5) 0.6603(4) 0.0281(12) Uani 1 1 d . . . . .
N2B N 0.5402(5) -0.0013(4) 0.7782(4) 0.0310(11) Uani 1 1 d . . . . .
N4A N 0.9326(6) 0.1624(5) 0.5328(4) 0.0460(15) Uani 1 1 d . . . . .
H4AA H 0.9025 0.1031 0.5468 0.055 Uiso 1 1 calc R . . . .
H4AB H 1.0255 0.1640 0.5263 0.055 Uiso 1 1 calc R . . . .
C18A C 0.7611(7) 0.5350(5) 0.1143(5) 0.0355(14) Uani 1 1 d . . . . .
C19A C 0.7946(7) 0.5265(5) 0.2117(5) 0.0334(13) Uani 1 1 d . . . . .
N4B N 0.4096(6) 0.2820(5) 0.4682(4) 0.0489(16) Uani 1 1 d . . . . .
H4BA H 0.3549 0.3403 0.4450 0.059 Uiso 1 1 calc R . . . .
H4BB H 0.5021 0.2800 0.4795 0.059 Uiso 1 1 calc R . . . .
C30B C 0.3518(7) 0.1960(7) 0.4863(5) 0.0502(19) Uani 1 1 d . . . . .
N1B N 0.7994(7) 0.1528(4) 0.8632(4) 0.0412(13) Uani 1 1 d . . . . .
C20B C 0.3456(6) -0.0978(5) 0.7708(4) 0.0346(14) Uani 1 1 d . . . . .
C27B C 0.5577(7) 0.0022(5) 0.6796(4) 0.0321(13) Uani 1 1 d . . . . .
H27C H 0.5361 -0.0625 0.6612 0.038 Uiso 1 1 calc R . . . .
C20A C 0.6816(7) 0.5733(5) 0.2717(5) 0.0380(15) Uani 1 1 d . . . . .
C19B C 0.4416(7) -0.0450(5) 0.8219(4) 0.0332(13) Uani 1 1 d . . . . .
C29A C 0.8399(7) 0.2472(7) 0.5216(4) 0.0444(19) Uani 1 1 d . . . . .
C5B C 0.5946(9) 0.1646(6) 0.9695(5) 0.0454(18) Uani 1 1 d . . . . .
C8A C 1.2218(7) 0.5777(6) 0.0719(5) 0.0411(15) Uani 1 1 d . . . . .
H8A H 1.2222 0.5813 0.1349 0.049 Uiso 1 1 calc R . . . .
C18B C 0.4258(8) -0.0499(5) 0.9213(5) 0.0376(14) Uani 1 1 d . . . . .
C7B C 0.8920(9) -0.0055(7) 0.9693(5) 0.0452(18) Uani 1 1 d . . . . .
C16B C 0.3294(11) -0.1352(6) 1.0575(5) 0.059(2) Uani 1 1 d . . . . .
H16B H 0.2775 -0.1860 1.0866 0.071 Uiso 1 1 calc R . . . .
C13B C 0.4859(8) 0.0125(5) 0.9706(5) 0.0382(16) Uani 1 1 d . . . . .
C25B C 0.3957(9) -0.1936(6) 0.7504(5) 0.0472(17) Uani 1 1 d . . . . .
H25B H 0.4905 -0.2279 0.7689 0.057 Uiso 1 1 calc R . . . .
C15A C 0.6864(10) 0.5717(6) -0.0671(6) 0.058(2) Uani 1 1 d . . . . .
H15A H 0.6623 0.5866 -0.1300 0.070 Uiso 1 1 calc R . . . .
C1A C 1.3177(9) 0.2458(6) 0.2144(6) 0.0506(18) Uani 1 1 d . . . . .
H1AA H 1.3352 0.2692 0.2725 0.061 Uiso 1 1 calc R . . . .
H1AB H 1.4111 0.2141 0.1915 0.061 Uiso 1 1 calc R . . . .
C17A C 0.6317(8) 0.5995(6) 0.0826(6) 0.0469(17) Uani 1 1 d . . . . .
H17A H 0.5702 0.6322 0.1241 0.056 Uiso 1 1 calc R . . . .
C12B C 0.8791(8) -0.0921(6) 0.9340(5) 0.0442(16) Uani 1 1 d . . . . .
H12B H 0.9024 -0.0951 0.8724 0.053 Uiso 1 1 calc R . . . .
C9A C 1.1565(9) 0.6620(6) 0.0105(6) 0.054(2) Uani 1 1 d . . . . .
H9A H 1.1115 0.7229 0.0313 0.065 Uiso 1 1 calc R . . . .
Cl6S Cl 1.009(3) 0.860(3) 0.2630(8) 0.172(4) Uani 0.268(14) 1 d D U P A 2
C28A C 0.9019(8) 0.3468(7) 0.4927(5) 0.0487(19) Uani 1 1 d . . . . .
H28A H 1.0060 0.3355 0.5124 0.058 Uiso 1 1 calc R . . . .
C16A C 0.5931(9) 0.6160(6) -0.0077(6) 0.0510(19) Uani 1 1 d . . . . .
H16A H 0.5034 0.6572 -0.0286 0.061 Uiso 1 1 calc R . . . .
C28B C 0.4559(7) 0.0954(5) 0.6281(4) 0.0375(14) Uani 1 1 d . . . . .
H28B H 0.3562 0.0932 0.6497 0.045 Uiso 1 1 calc R . . . .
H28C H 0.4844 0.1587 0.6435 0.045 Uiso 1 1 calc R . . . .
C14B C 0.4686(10) -0.0009(6) 1.0661(5) 0.050(2) Uani 1 1 d . . . . .
H14B H 0.5096 0.0409 1.1013 0.060 Uiso 1 1 calc R . . . .
C5A C 1.0424(9) 0.3416(6) 0.0353(5) 0.0422(16) Uani 1 1 d . . . . .
C27A C 0.8906(6) 0.3683(5) 0.3892(4) 0.0321(13) Uani 1 1 d . . . . .
H27A H 0.7881 0.3735 0.3705 0.039 Uiso 1 1 calc R . . . .
H27B H 0.9470 0.3092 0.3650 0.039 Uiso 1 1 calc R . . . .
C3S C 1.0644(10) 0.8172(9) 0.3744(5) 0.092(4) Uani 1 1 d D . . . .
C6A C 1.3494(7) 0.3979(6) 0.1083(5) 0.0448(16) Uani 1 1 d . . . . .
H6AA H 1.4263 0.3556 0.0782 0.054 Uiso 1 1 calc R . . . .
H6AB H 1.3956 0.4216 0.1587 0.054 Uiso 1 1 calc R . . . .
C7A C 1.2855(7) 0.4895(6) 0.0417(5) 0.0421(17) Uani 1 1 d . . . . .
C4A C 1.1815(8) 0.2796(6) 0.0777(6) 0.0459(17) Uani 1 1 d . . . . .
H4A H 1.2538 0.2675 0.0294 0.055 Uiso 1 1 calc R . . . .
C25A C 0.5640(8) 0.5304(7) 0.2991(6) 0.0507(19) Uani 1 1 d . . . . .
H25A H 0.5523 0.4677 0.2800 0.061 Uiso 1 1 calc R . . . .
C13A C 0.8505(8) 0.4841(5) 0.0542(5) 0.0374(16) Uani 1 1 d . . . . .
C8B C 0.8633(12) -0.0049(8) 1.0624(6) 0.064(2) Uani 1 1 d . . . . .
H8B H 0.8764 0.0525 1.0898 0.077 Uiso 1 1 calc R . . . .
C21A C 0.6941(8) 0.6659(6) 0.2996(6) 0.0472(17) Uani 1 1 d . . . . .
H21A H 0.7725 0.6996 0.2792 0.057 Uiso 1 1 calc R . . . .
C1B C 0.8444(11) 0.2298(6) 0.7891(5) 0.057(2) Uani 1 1 d . . . . .
H1BA H 0.8758 0.1976 0.7353 0.068 Uiso 1 1 calc R . . . .
H1BB H 0.9245 0.2607 0.8101 0.068 Uiso 1 1 calc R . . . .
C24B C 0.3049(13) -0.2409(9) 0.7016(7) 0.074(3) Uani 1 1 d . . . . .
H24B H 0.3390 -0.3079 0.6886 0.088 Uiso 1 1 calc R . . . .
C21B C 0.2076(8) -0.0459(8) 0.7442(6) 0.054(2) Uani 1 1 d . . . . .
H21B H 0.1710 0.0207 0.7576 0.064 Uiso 1 1 calc R . . . .
C17B C 0.3433(9) -0.1207(6) 0.9647(5) 0.0462(17) Uani 1 1 d . . . . .
H17B H 0.2961 -0.1593 0.9295 0.055 Uiso 1 1 calc R . . . .
C3A C 1.1549(11) 0.1752(6) 0.1303(6) 0.057(2) Uani 1 1 d . . . . .
H3AA H 1.0504 0.1711 0.1296 0.069 Uiso 1 1 calc R . . . .
H3AB H 1.2082 0.1178 0.1025 0.069 Uiso 1 1 calc R . . . .
C24A C 0.4616(8) 0.5749(8) 0.3534(7) 0.067(3) Uani 1 1 d . . . . .
H24A H 0.3785 0.5446 0.3695 0.080 Uiso 1 1 calc R . . . .
C12A C 1.2883(10) 0.4856(8) -0.0505(6) 0.057(2) Uani 1 1 d . . . . .
H12A H 1.3355 0.4259 -0.0725 0.068 Uiso 1 1 calc R . . . .
C3B C 0.6393(11) 0.3161(6) 0.8591(6) 0.057(2) Uani 1 1 d . . . . .
H3BA H 0.5336 0.3183 0.8537 0.069 Uiso 1 1 calc R . . . .
H3BB H 0.6567 0.3786 0.8820 0.069 Uiso 1 1 calc R . . . .
C26A C 0.9449(7) 0.4666(5) 0.3459(4) 0.0319(13) Uani 1 1 d . . . . .
H26A H 0.8946 0.5275 0.3716 0.038 Uiso 1 1 calc R . . . .
C14A C 0.8138(9) 0.5063(6) -0.0390(5) 0.0468(18) Uani 1 1 d . . . . .
H14A H 0.8759 0.4767 -0.0819 0.056 Uiso 1 1 calc R . . . .
C11B C 0.8323(9) -0.1766(6) 0.9867(6) 0.0533(19) Uani 1 1 d . . . . .
H11B H 0.8210 -0.2347 0.9597 0.064 Uiso 1 1 calc R . . . .
C15B C 0.3921(13) -0.0748(7) 1.1081(6) 0.070(3) Uani 1 1 d . . . . .
H15B H 0.3825 -0.0841 1.1721 0.083 Uiso 1 1 calc R . . . .
C10B C 0.8031(12) -0.1761(7) 1.0757(6) 0.066(2) Uani 1 1 d . . . . .
H10B H 0.7743 -0.2339 1.1119 0.079 Uiso 1 1 calc R . . . .
C10A C 1.1576(10) 0.6562(8) -0.0801(6) 0.059(2) Uani 1 1 d . . . . .
H10A H 1.1131 0.7134 -0.1223 0.071 Uiso 1 1 calc R . . . .
C4B C 0.7100(10) 0.2187(6) 0.9235(5) 0.050(2) Uani 1 1 d . . . . .
H4B H 0.7736 0.2372 0.9697 0.061 Uiso 1 1 calc R . . . .
C22B C 0.1219(10) -0.1032(14) 0.6933(7) 0.092(5) Uani 1 1 d . . . . .
H22B H 0.0258 -0.0731 0.6739 0.111 Uiso 1 1 calc R . . . .
C22A C 0.5949(10) 0.7089(8) 0.3560(8) 0.070(3) Uani 1 1 d . . . . .
H22A H 0.6061 0.7713 0.3759 0.084 Uiso 1 1 calc R . . . .
C6B C 0.9300(9) 0.0858(6) 0.9109(6) 0.052(2) Uani 1 1 d . . . . .
H6BA H 1.0002 0.0631 0.8653 0.063 Uiso 1 1 calc R . . . .
H6BB H 0.9771 0.1261 0.9486 0.063 Uiso 1 1 calc R . . . .
C23B C 0.1767(15) -0.1951(13) 0.6742(7) 0.086(4) Uani 1 1 d . . . . .
H23B H 0.1202 -0.2283 0.6395 0.103 Uiso 1 1 calc R . . . .
C2B C 0.7103(14) 0.3090(7) 0.7677(7) 0.076(3) Uani 1 1 d . . . . .
H2BA H 0.6452 0.2872 0.7253 0.091 Uiso 1 1 calc R . . . .
H2BB H 0.7352 0.3760 0.7403 0.091 Uiso 1 1 calc R . . . .
C2A C 1.2090(11) 0.1703(6) 0.2257(7) 0.064(2) Uani 1 1 d . . . . .
H2AA H 1.2573 0.1000 0.2511 0.077 Uiso 1 1 calc R . . . .
H2AB H 1.1290 0.1925 0.2656 0.077 Uiso 1 1 calc R . . . .
C31B C 0.4057(12) 0.0047(8) 0.4994(6) 0.064(2) Uani 1 1 d . . . . .
H31A H 0.3099 -0.0014 0.5241 0.097 Uiso 1 1 calc GR . . . .
H31B H 0.4754 -0.0563 0.5246 0.097 Uiso 1 1 calc GR . . . .
H31C H 0.4012 0.0102 0.4333 0.097 Uiso 1 1 calc GR . . . .
C11A C 1.2215(10) 0.5698(9) -0.1096(6) 0.065(3) Uani 1 1 d . . . . .
H11A H 1.2205 0.5669 -0.1728 0.078 Uiso 1 1 calc R . . . .
C9B C 0.8165(13) -0.0876(8) 1.1131(6) 0.069(3) Uani 1 1 d . . . . .
H9B H 0.7926 -0.0851 1.1747 0.083 Uiso 1 1 calc R . . . .
C30A C 0.8191(14) 0.4333(9) 0.5341(7) 0.081(4) Uani 1 1 d . . . . .
H30A H 0.8192 0.4137 0.6001 0.121 Uiso 1 1 calc GR . . . .
H30B H 0.7192 0.4485 0.5105 0.121 Uiso 1 1 calc GR . . . .
H30C H 0.8647 0.4943 0.5188 0.121 Uiso 1 1 calc GR . . . .
C1S C 0.679(4) 1.176(2) 0.3205(15) 0.062(3) Uiso 0.44(4) 1 d . . P B 2
H1SA H 0.7561 1.1589 0.3680 0.074 Uiso 0.44(4) 1 calc R . P B 2
H1SB H 0.5964 1.2220 0.3422 0.074 Uiso 0.44(4) 1 calc R . P B 2
C23A C 0.4794(13) 0.6623(11) 0.3840(11) 0.098(4) Uani 1 1 d . . . . .
H23A H 0.4121 0.6911 0.4246 0.117 Uiso 1 1 calc R . . . .
C2S C 0.735(3) 1.1466(19) 0.3146(12) 0.062(3) Uiso 0.56(4) 1 d . . P B 1
H2SA H 0.8330 1.1078 0.3323 0.074 Uiso 0.56(4) 1 calc R . P B 1
H2SB H 0.6985 1.1831 0.3651 0.074 Uiso 0.56(4) 1 calc R . P B 1
Cl5S Cl 1.1040(12) 0.8426(9) 0.2601(4) 0.172(4) Uani 0.732(14) 1 d D U P A 1
Cl8S Cl 1.1797(13) 0.8779(12) 0.4276(10) 0.157(6) Uani 0.732(14) 1 d D U P A 1


_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
Ni1A O1A 1.876(4) . ?
Ni1A N2A 1.835(5) . ?
Ni1A N1A 1.937(5) . ?
Ni1A N3A 1.849(6) . ?
Ni1B O1B 1.869(4) . ?
Ni1B N3B 1.833(5) . ?
Ni1B N2B 1.851(5) . ?
Ni1B N1B 1.936(6) . ?
Cl2S C1S 1.79(2) . ?
Cl2S C2S 1.733(19) . ?
Cl1S C1S 1.85(2) . ?
Cl1S C2S 1.808(19) . ?
Cl4S C3S 1.685(12) . ?
Cl3S C3S 1.728(11) . ?
O2A C00O 1.221(8) . ?
O2B C26B 1.226(7) . ?
O1B C26B 1.298(8) . ?
O1A C00O 1.278(8) . ?
Cl7S C3S 1.717(7) . ?
O4A C29A 1.226(8) . ?
O3A C5A 1.220(9) . ?
N2A C19A 1.309(8) . ?
N2A C26A 1.475(8) . ?
O3B C5B 1.223(8) . ?
N1A C1A 1.482(10) . ?
N1A C6A 1.493(9) . ?
N1A C4A 1.505(9) . ?
O4B C30B 1.235(9) . ?
N3B C5B 1.381(9) . ?
N3B C13B 1.405(9) . ?
N3A C5A 1.365(9) . ?
N3A C13A 1.439(9) . ?
C29B H29B 1.0000 . ?
C29B C30B 1.488(12) . ?
C29B C28B 1.522(10) . ?
C29B C31B 1.557(12) . ?
C00O C26A 1.554(8) . ?
C26B C27B 1.520(9) . ?
N2B C27B 1.476(8) . ?
N2B C19B 1.295(8) . ?
N4A H4AA 0.8800 . ?
N4A H4AB 0.8800 . ?
N4A C29A 1.296(11) . ?
C18A C19A 1.473(9) . ?
C18A C17A 1.402(10) . ?
C18A C13A 1.401(11) . ?
C19A C20A 1.502(10) . ?
N4B H4BA 0.8800 . ?
N4B H4BB 0.8800 . ?
N4B C30B 1.342(10) . ?
N1B C1B 1.500(9) . ?
N1B C4B 1.510(9) . ?
N1B C6B 1.500(11) . ?
C20B C19B 1.511(9) . ?
C20B C25B 1.369(11) . ?
C20B C21B 1.389(11) . ?
C27B H27C 1.0000 . ?
C27B C28B 1.537(9) . ?
C20A C25A 1.359(11) . ?
C20A C21A 1.390(11) . ?
C19B C18B 1.483(9) . ?
C29A C28A 1.542(10) . ?
C5B C4B 1.505(10) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.392(12) . ?
C8A C7A 1.369(11) . ?
C18B C13B 1.382(10) . ?
C18B C17B 1.402(9) . ?
C7B C12B 1.369(11) . ?
C7B C8B 1.415(11) . ?
C7B C6B 1.479(12) . ?
C16B H16B 0.9500 . ?
C16B C17B 1.379(10) . ?
C16B C15B 1.387(13) . ?
C13B C14B 1.421(10) . ?
C25B H25B 0.9500 . ?
C25B C24B 1.410(12) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.373(13) . ?
C15A C14A 1.381(12) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C2A 1.542(13) . ?
C17A H17A 0.9500 . ?
C17A C16A 1.373(11) . ?
C12B H12B 0.9500 . ?
C12B C11B 1.406(12) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.366(13) . ?
Cl6S C3S 1.724(7) . ?
C28A H28A 1.0000 . ?
C28A C27A 1.529(9) . ?
C28A C30A 1.496(14) . ?
C16A H16A 0.9500 . ?
C28B H28B 0.9900 . ?
C28B H28C 0.9900 . ?
C14B H14B 0.9500 . ?
C14B C15B 1.388(12) . ?
C5A C4A 1.506(12) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C27A C26A 1.537(9) . ?
C3S Cl5S 1.737(7) . ?
C3S Cl8S 1.724(7) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6A C7A 1.494(12) . ?
C7A C12A 1.385(12) . ?
C4A H4A 1.0000 . ?
C4A C3A 1.550(11) . ?
C25A H25A 0.9500 . ?
C25A C24A 1.372(13) . ?
C13A C14A 1.408(10) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.375(14) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.366(12) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C2B 1.501(15) . ?
C24B H24B 0.9500 . ?
C24B C23B 1.290(19) . ?
C21B H21B 0.9500 . ?
C21B C22B 1.486(16) . ?
C17B H17B 0.9500 . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C2A 1.504(14) . ?
C24A H24A 0.9500 . ?
C24A C23A 1.355(16) . ?
C12A H12A 0.9500 . ?
C12A C11A 1.378(15) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3B C4B 1.545(13) . ?
C3B C2B 1.524(12) . ?
C26A H26A 1.0000 . ?
C14A H14A 0.9500 . ?
C11B H11B 0.9500 . ?
C11B C10B 1.356(13) . ?
C15B H15B 0.9500 . ?
C10B H10B 0.9500 . ?
C10B C9B 1.409(14) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.346(15) . ?
C4B H4B 1.0000 . ?
C22B H22B 0.9500 . ?
C22B C23B 1.32(2) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.370(16) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C23B H23B 0.9500 . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C31B H31A 0.9800 . ?
C31B H31B 0.9800 . ?
C31B H31C 0.9800 . ?
C11A H11A 0.9500 . ?
C9B H9B 0.9500 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C23A H23A 0.9500 . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?

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
O1A Ni1A N1A 90.2(2) . . ?
N2A Ni1A O1A 87.0(2) . . ?
N2A Ni1A N1A 173.8(2) . . ?
N2A Ni1A N3A 95.2(2) . . ?
N3A Ni1A O1A 174.4(2) . . ?
N3A Ni1A N1A 88.1(2) . . ?
O1B Ni1B N1B 91.8(2) . . ?
N3B Ni1B O1B 176.2(3) . . ?
N3B Ni1B N2B 94.4(2) . . ?
N3B Ni1B N1B 87.6(2) . . ?
N2B Ni1B O1B 86.5(2) . . ?
N2B Ni1B N1B 175.9(3) . . ?
C26B O1B Ni1B 114.6(4) . . ?
C00O O1A Ni1A 114.3(4) . . ?
C19A N2A Ni1A 129.7(4) . . ?
C19A N2A C26A 119.5(5) . . ?
C26A N2A Ni1A 110.4(4) . . ?
C1A N1A Ni1A 114.3(4) . . ?
C1A N1A C6A 109.9(6) . . ?
C1A N1A C4A 104.2(6) . . ?
C6A N1A Ni1A 110.5(4) . . ?
C6A N1A C4A 113.2(5) . . ?
C4A N1A Ni1A 104.7(4) . . ?
C5B N3B Ni1B 114.7(5) . . ?
C5B N3B C13B 120.9(6) . . ?
C13B N3B Ni1B 124.2(4) . . ?
C5A N3A Ni1A 115.0(5) . . ?
C5A N3A C13A 120.9(6) . . ?
C13A N3A Ni1A 124.1(5) . . ?
C30B C29B H29B 109.6 . . ?
C30B C29B C28B 108.1(7) . . ?
C30B C29B C31B 110.4(7) . . ?
C28B C29B H29B 109.6 . . ?
C28B C29B C31B 109.4(6) . . ?
C31B C29B H29B 109.6 . . ?
O2A C00O O1A 124.5(6) . . ?
O2A C00O C26A 120.4(6) . . ?
O1A C00O C26A 115.0(5) . . ?
O2B C26B O1B 124.3(6) . . ?
O2B C26B C27B 120.9(6) . . ?
O1B C26B C27B 114.7(5) . . ?
C27B N2B Ni1B 110.2(4) . . ?
C19B N2B Ni1B 127.7(5) . . ?
C19B N2B C27B 122.1(6) . . ?
H4AA N4A H4AB 120.0 . . ?
C29A N4A H4AA 120.0 . . ?
C29A N4A H4AB 120.0 . . ?
C17A C18A C19A 116.0(7) . . ?
C13A C18A C19A 123.9(6) . . ?
C13A C18A C17A 120.1(7) . . ?
N2A C19A C18A 121.7(6) . . ?
N2A C19A C20A 119.4(6) . . ?
C18A C19A C20A 118.9(5) . . ?
H4BA N4B H4BB 120.0 . . ?
C30B N4B H4BA 120.0 . . ?
C30B N4B H4BB 120.0 . . ?
O4B C30B C29B 123.2(8) . . ?
O4B C30B N4B 121.6(8) . . ?
N4B C30B C29B 115.2(6) . . ?
C1B N1B Ni1B 114.1(5) . . ?
C1B N1B C4B 103.4(5) . . ?
C4B N1B Ni1B 104.8(5) . . ?
C6B N1B Ni1B 110.7(4) . . ?
C6B N1B C1B 110.4(6) . . ?
C6B N1B C4B 113.2(6) . . ?
C25B C20B C19B 120.2(6) . . ?
C25B C20B C21B 121.6(7) . . ?
C21B C20B C19B 118.2(7) . . ?
C26B C27B H27C 110.0 . . ?
C26B C27B C28B 110.3(5) . . ?
N2B C27B C26B 106.6(5) . . ?
N2B C27B H27C 110.0 . . ?
N2B C27B C28B 110.0(5) . . ?
C28B C27B H27C 110.0 . . ?
C25A C20A C19A 123.0(7) . . ?
C25A C20A C21A 117.5(7) . . ?
C21A C20A C19A 119.5(6) . . ?
N2B C19B C20B 118.9(5) . . ?
N2B C19B C18B 122.0(6) . . ?
C18B C19B C20B 119.1(5) . . ?
O4A C29A N4A 122.2(7) . . ?
O4A C29A C28A 121.4(8) . . ?
N4A C29A C28A 116.3(6) . . ?
O3B C5B N3B 127.7(7) . . ?
O3B C5B C4B 119.7(6) . . ?
N3B C5B C4B 112.6(6) . . ?
C9A C8A H8A 119.9 . . ?
C7A C8A H8A 119.9 . . ?
C7A C8A C9A 120.2(7) . . ?
C13B C18B C19B 123.0(6) . . ?
C13B C18B C17B 120.2(6) . . ?
C17B C18B C19B 116.8(6) . . ?
C12B C7B C8B 118.0(8) . . ?
C12B C7B C6B 120.8(7) . . ?
C8B C7B C6B 121.2(7) . . ?
C17B C16B H16B 120.4 . . ?
C17B C16B C15B 119.2(7) . . ?
C15B C16B H16B 120.4 . . ?
N3B C13B C14B 120.2(7) . . ?
C18B C13B N3B 121.1(6) . . ?
C18B C13B C14B 118.6(7) . . ?
C20B C25B H25B 120.4 . . ?
C20B C25B C24B 119.2(9) . . ?
C24B C25B H25B 120.4 . . ?
C16A C15A H15A 118.7 . . ?
C16A C15A C14A 122.6(7) . . ?
C14A C15A H15A 118.7 . . ?
N1A C1A H1AA 111.2 . . ?
N1A C1A H1AB 111.2 . . ?
N1A C1A C2A 102.8(6) . . ?
H1AA C1A H1AB 109.1 . . ?
C2A C1A H1AA 111.2 . . ?
C2A C1A H1AB 111.2 . . ?
C18A C17A H17A 119.6 . . ?
C16A C17A C18A 120.7(8) . . ?
C16A C17A H17A 119.6 . . ?
C7B C12B H12B 119.2 . . ?
C7B C12B C11B 121.7(7) . . ?
C11B C12B H12B 119.2 . . ?
C8A C9A H9A 120.3 . . ?
C10A C9A C8A 119.4(8) . . ?
C10A C9A H9A 120.3 . . ?
C29A C28A H28A 109.5 . . ?
C27A C28A C29A 105.9(6) . . ?
C27A C28A H28A 109.5 . . ?
C30A C28A C29A 110.8(6) . . ?
C30A C28A H28A 109.5 . . ?
C30A C28A C27A 111.6(8) . . ?
C15A C16A C17A 118.8(7) . . ?
C15A C16A H16A 120.6 . . ?
C17A C16A H16A 120.6 . . ?
C29B C28B C27B 114.9(6) . . ?
C29B C28B H28B 108.5 . . ?
C29B C28B H28C 108.5 . . ?
C27B C28B H28B 108.5 . . ?
C27B C28B H28C 108.5 . . ?
H28B C28B H28C 107.5 . . ?
C13B C14B H14B 119.9 . . ?
C15B C14B C13B 120.2(8) . . ?
C15B C14B H14B 119.9 . . ?
O3A C5A N3A 127.2(8) . . ?
O3A C5A C4A 120.0(7) . . ?
N3A C5A C4A 112.5(6) . . ?
C28A C27A H27A 108.6 . . ?
C28A C27A H27B 108.6 . . ?
C28A C27A C26A 114.4(5) . . ?
H27A C27A H27B 107.6 . . ?
C26A C27A H27A 108.6 . . ?
C26A C27A H27B 108.6 . . ?
Cl4S C3S Cl3S 110.8(5) . . ?
Cl4S C3S Cl7S 115(2) . . ?
Cl4S C3S Cl6S 120.7(13) . . ?
Cl4S C3S Cl5S 113.8(7) . . ?
Cl4S C3S Cl8S 110.6(8) . . ?
Cl3S C3S Cl5S 105.5(7) . . ?
Cl7S C3S Cl3S 125.2(19) . . ?
Cl7S C3S Cl6S 103(2) . . ?
Cl6S C3S Cl3S 76.5(11) . . ?
Cl8S C3S Cl3S 111.4(8) . . ?
Cl8S C3S Cl5S 104.5(8) . . ?
N1A C6A H6AA 108.6 . . ?
N1A C6A H6AB 108.6 . . ?
N1A C6A C7A 114.6(6) . . ?
H6AA C6A H6AB 107.6 . . ?
C7A C6A H6AA 108.6 . . ?
C7A C6A H6AB 108.6 . . ?
C8A C7A C6A 119.8(7) . . ?
C8A C7A C12A 119.7(8) . . ?
C12A C7A C6A 120.5(8) . . ?
N1A C4A C5A 112.1(6) . . ?
N1A C4A H4A 109.6 . . ?
N1A C4A C3A 105.2(7) . . ?
C5A C4A H4A 109.6 . . ?
C5A C4A C3A 110.7(6) . . ?
C3A C4A H4A 109.6 . . ?
C20A C25A H25A 119.0 . . ?
C20A C25A C24A 122.0(8) . . ?
C24A C25A H25A 119.0 . . ?
C18A C13A N3A 121.2(6) . . ?
C18A C13A C14A 118.5(7) . . ?
C14A C13A N3A 120.2(7) . . ?
C7B C8B H8B 120.1 . . ?
C9B C8B C7B 119.8(8) . . ?
C9B C8B H8B 120.1 . . ?
C20A C21A H21A 119.6 . . ?
C22A C21A C20A 120.8(8) . . ?
C22A C21A H21A 119.6 . . ?
N1B C1B H1BA 111.0 . . ?
N1B C1B H1BB 111.0 . . ?
N1B C1B C2B 104.0(7) . . ?
H1BA C1B H1BB 109.0 . . ?
C2B C1B H1BA 111.0 . . ?
C2B C1B H1BB 111.0 . . ?
C25B C24B H24B 119.2 . . ?
C23B C24B C25B 121.6(11) . . ?
C23B C24B H24B 119.2 . . ?
C20B C21B H21B 122.8 . . ?
C20B C21B C22B 114.4(10) . . ?
C22B C21B H21B 122.8 . . ?
C18B C17B H17B 119.5 . . ?
C16B C17B C18B 121.1(7) . . ?
C16B C17B H17B 119.5 . . ?
C4A C3A H3AA 110.5 . . ?
C4A C3A H3AB 110.5 . . ?
H3AA C3A H3AB 108.7 . . ?
C2A C3A C4A 106.1(7) . . ?
C2A C3A H3AA 110.5 . . ?
C2A C3A H3AB 110.5 . . ?
C25A C24A H24A 120.1 . . ?
C23A C24A C25A 119.7(8) . . ?
C23A C24A H24A 120.1 . . ?
C7A C12A H12A 120.6 . . ?
C11A C12A C7A 118.8(9) . . ?
C11A C12A H12A 120.6 . . ?
H3BA C3B H3BB 108.7 . . ?
C4B C3B H3BA 110.6 . . ?
C4B C3B H3BB 110.6 . . ?
C2B C3B H3BA 110.6 . . ?
C2B C3B H3BB 110.6 . . ?
C2B C3B C4B 105.8(7) . . ?
N2A C26A C00O 105.9(5) . . ?
N2A C26A C27A 108.6(5) . . ?
N2A C26A H26A 111.0 . . ?
C00O C26A H26A 111.0 . . ?
C27A C26A C00O 109.2(5) . . ?
C27A C26A H26A 111.0 . . ?
C15A C14A C13A 119.0(8) . . ?
C15A C14A H14A 120.5 . . ?
C13A C14A H14A 120.5 . . ?
C12B C11B H11B 119.7 . . ?
C10B C11B C12B 120.6(8) . . ?
C10B C11B H11B 119.7 . . ?
C16B C15B C14B 120.6(7) . . ?
C16B C15B H15B 119.7 . . ?
C14B C15B H15B 119.7 . . ?
C11B C10B H10B 120.8 . . ?
C11B C10B C9B 118.4(8) . . ?
C9B C10B H10B 120.8 . . ?
C9A C10A H10A 119.9 . . ?
C11A C10A C9A 120.3(9) . . ?
C11A C10A H10A 119.9 . . ?
N1B C4B C3B 105.1(6) . . ?
N1B C4B H4B 110.3 . . ?
C5B C4B N1B 110.9(5) . . ?
C5B C4B C3B 109.9(8) . . ?
C5B C4B H4B 110.3 . . ?
C3B C4B H4B 110.3 . . ?
C21B C22B H22B 119.3 . . ?
C23B C22B C21B 121.5(10) . . ?
C23B C22B H22B 119.3 . . ?
C21A C22A H22A 119.9 . . ?
C21A C22A C23A 120.1(10) . . ?
C23A C22A H22A 119.9 . . ?
N1B C6B H6BA 109.2 . . ?
N1B C6B H6BB 109.2 . . ?
C7B C6B N1B 111.9(6) . . ?
C7B C6B H6BA 109.2 . . ?
C7B C6B H6BB 109.2 . . ?
H6BA C6B H6BB 107.9 . . ?
C24B C23B C22B 121.7(10) . . ?
C24B C23B H23B 119.1 . . ?
C22B C23B H23B 119.1 . . ?
C1B C2B C3B 104.5(8) . . ?
C1B C2B H2BA 110.8 . . ?
C1B C2B H2BB 110.8 . . ?
C3B C2B H2BA 110.8 . . ?
C3B C2B H2BB 110.8 . . ?
H2BA C2B H2BB 108.9 . . ?
C1A C2A H2AA 111.2 . . ?
C1A C2A H2AB 111.2 . . ?
C3A C2A C1A 103.0(7) . . ?
C3A C2A H2AA 111.2 . . ?
C3A C2A H2AB 111.2 . . ?
H2AA C2A H2AB 109.1 . . ?
C29B C31B H31A 109.5 . . ?
C29B C31B H31B 109.5 . . ?
C29B C31B H31C 109.5 . . ?
H31A C31B H31B 109.5 . . ?
H31A C31B H31C 109.5 . . ?
H31B C31B H31C 109.5 . . ?
C12A C11A H11A 119.2 . . ?
C10A C11A C12A 121.5(9) . . ?
C10A C11A H11A 119.2 . . ?
C8B C9B C10B 121.5(8) . . ?
C8B C9B H9B 119.3 . . ?
C10B C9B H9B 119.3 . . ?
C28A C30A H30A 109.5 . . ?
C28A C30A H30B 109.5 . . ?
C28A C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
Cl2S C1S Cl1S 107.8(13) . . ?
Cl2S C1S H1SA 110.1 . . ?
Cl2S C1S H1SB 110.1 . . ?
Cl1S C1S H1SA 110.1 . . ?
Cl1S C1S H1SB 110.1 . . ?
H1SA C1S H1SB 108.5 . . ?
C24A C23A C22A 119.8(10) . . ?
C24A C23A H23A 120.1 . . ?
C22A C23A H23A 120.1 . . ?
Cl2S C2S Cl1S 112.1(10) . . ?
Cl2S C2S H2SA 109.2 . . ?
Cl2S C2S H2SB 109.2 . . ?
Cl1S C2S H2SA 109.2 . . ?
Cl1S C2S H2SB 109.2 . . ?
H2SA C2S H2SB 107.9 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.605 0.515 0.685 323.6 92.0 ?

_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_p
_database_code_depnum_ccdc_archive 'CCDC 1892732'
loop_
_audit_author_name
_audit_author_address
"Smol'yakov "
;A. N. Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2019-01-22 deposited with the CCDC.	2019-02-18 downloaded from the CCDC.
;
_audit_creation_date             2019-01-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C37 H37 N3 Ni O3), 0.5(H2 O)'
_chemical_formula_sum            'C18.50 H19.50 N1.50 Ni0.50 O2'
_chemical_formula_weight         324.21
_chemical_absolute_configuration rm
_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'
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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.8460(4)
_cell_length_b                   12.0451(5)
_cell_length_c                   14.2648(6)
_cell_angle_alpha                90
_cell_angle_beta                 110.1810(10)
_cell_angle_gamma                90
_cell_volume                     1587.89(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6177
_cell_measurement_temperature    120
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.914
_shelx_estimated_absorpt_T_min   0.853
_exptl_absorpt_coefficient_mu    0.656
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0675 before and 0.0565 after correction. The Ratio of minimum to maximum transmission is 0.9241. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20201
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.683
_diffrn_reflns_theta_min         1.521
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.908
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                7901
_reflns_number_total             8940
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.774
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details 
;
 Flack x determined using 3368 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.012(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         8940
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0372
_refine_ls_restrained_S_all      1.005
_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)+(0.0447P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0899
_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, All O(H,H) groups
2.a Riding coordinates:
 O1W(H1WA,H1WB)
2.b Ternary CH refined with riding coordinates:
 C2(H2), C27(H27)
2.c Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B)
2.d Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C33(H33), C34(H34),
  C35(H35), C36(H36), C37(H37)
2.e Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   mixed
_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
Ni1 Ni 0.61902(3) 0.41999(3) 0.85830(2) 0.01706(9) Uani 1 1 d . . . . .
O1 O 0.5459(2) 0.55409(17) 0.88539(15) 0.0213(4) Uani 1 1 d . . . . .
O2 O 0.4690(2) 0.71917(18) 0.81811(16) 0.0242(5) Uani 1 1 d . . . . .
O3 O 0.6724(3) 0.0989(2) 0.8580(2) 0.0406(6) Uani 1 1 d . . . . .
N1 N 0.6338(3) 0.49059(19) 0.74709(17) 0.0168(5) Uani 1 1 d . . . . .
N2 N 0.6960(3) 0.2884(2) 0.83412(19) 0.0216(5) Uani 1 1 d . . . . .
N3 N 0.5861(3) 0.3460(2) 0.96856(18) 0.0210(5) Uani 1 1 d . . . . .
C1 C 0.5098(3) 0.6240(2) 0.8121(2) 0.0176(5) Uani 1 1 d . . . . .
C2 C 0.5239(3) 0.5805(2) 0.7154(2) 0.0169(5) Uani 1 1 d . . . . .
H2 H 0.5583 0.6409 0.6811 0.020 Uiso 1 1 calc R . . . .
C3 C 0.3840(3) 0.5274(2) 0.6425(2) 0.0169(5) Uani 1 1 d . . . . .
H3A H 0.3460 0.4756 0.6815 0.020 Uiso 1 1 calc R . . . .
H3B H 0.4113 0.4822 0.5938 0.020 Uiso 1 1 calc R . . . .
C4 C 0.2580(3) 0.6050(3) 0.5826(2) 0.0215(6) Uani 1 1 d . . . . .
C5 C 0.1643(3) 0.5390(2) 0.4903(2) 0.0200(6) Uani 1 1 d . . . . .
C6 C 0.0214(3) 0.5105(3) 0.4748(2) 0.0256(6) Uani 1 1 d . . . . .
H6 H -0.0219 0.5339 0.5215 0.031 Uiso 1 1 calc R . . . .
C7 C -0.0599(4) 0.4481(3) 0.3918(3) 0.0323(8) Uani 1 1 d . . . . .
H7 H -0.1571 0.4289 0.3831 0.039 Uiso 1 1 calc R . . . .
C8 C 0.0005(4) 0.4146(4) 0.3228(2) 0.0334(7) Uani 1 1 d . . . . .
H8 H -0.0539 0.3708 0.2671 0.040 Uiso 1 1 calc R . . . .
C9 C 0.1414(4) 0.4449(3) 0.3349(2) 0.0327(8) Uani 1 1 d . . . . .
H9 H 0.1828 0.4243 0.2864 0.039 Uiso 1 1 calc R . . . .
C10 C 0.2217(4) 0.5058(3) 0.4185(2) 0.0263(7) Uani 1 1 d . . . . .
H10 H 0.3186 0.5253 0.4267 0.032 Uiso 1 1 calc R . . . .
C11 C 0.3162(4) 0.7094(3) 0.5483(3) 0.0317(8) Uani 1 1 d . . . . .
H11A H 0.3776 0.6880 0.5099 0.048 Uiso 1 1 calc GR . . . .
H11B H 0.3732 0.7528 0.6067 0.048 Uiso 1 1 calc GR . . . .
H11C H 0.2350 0.7543 0.5062 0.048 Uiso 1 1 calc GR . . . .
C12 C 0.1688(4) 0.6401(3) 0.6479(3) 0.0349(8) Uani 1 1 d . . . . .
H12A H 0.0831 0.6815 0.6071 0.052 Uiso 1 1 calc GR . . . .
H12B H 0.2282 0.6873 0.7028 0.052 Uiso 1 1 calc GR . . . .
H12C H 0.1384 0.5739 0.6754 0.052 Uiso 1 1 calc GR . . . .
C13 C 0.7133(3) 0.4647(2) 0.6944(2) 0.0192(6) Uani 1 1 d . . . . .
C14 C 0.7050(3) 0.5326(3) 0.6046(2) 0.0217(6) Uani 1 1 d . . . . .
C15 C 0.6292(3) 0.4909(3) 0.5093(2) 0.0271(7) Uani 1 1 d . . . . .
H15 H 0.5891 0.4184 0.5016 0.033 Uiso 1 1 calc R . . . .
C16 C 0.6128(4) 0.5565(4) 0.4257(2) 0.0370(9) Uani 1 1 d . . . . .
H16 H 0.5609 0.5286 0.3609 0.044 Uiso 1 1 calc R . . . .
C17 C 0.6722(5) 0.6627(4) 0.4366(3) 0.0412(10) Uani 1 1 d . . . . .
H17 H 0.6600 0.7074 0.3794 0.049 Uiso 1 1 calc R . . . .
C18 C 0.7491(4) 0.7034(3) 0.5310(3) 0.0363(8) Uani 1 1 d . . . . .
H18 H 0.7905 0.7755 0.5386 0.044 Uiso 1 1 calc R . . . .
C19 C 0.7653(3) 0.6378(3) 0.6146(2) 0.0261(7) Uani 1 1 d . . . . .
H19 H 0.8183 0.6656 0.6792 0.031 Uiso 1 1 calc R . . . .
C20 C 0.8093(3) 0.3681(3) 0.7205(2) 0.0209(6) Uani 1 1 d . . . . .
C21 C 0.9176(3) 0.3610(3) 0.6764(2) 0.0264(7) Uani 1 1 d . . . . .
H21 H 0.9253 0.4183 0.6328 0.032 Uiso 1 1 calc R . . . .
C22 C 1.0121(4) 0.2727(3) 0.6956(3) 0.0335(8) Uani 1 1 d . . . . .
H22 H 1.0833 0.2687 0.6646 0.040 Uiso 1 1 calc R . . . .
C23 C 1.0024(4) 0.1897(3) 0.7602(3) 0.0344(8) Uani 1 1 d . . . . .
H23 H 1.0685 0.1294 0.7743 0.041 Uiso 1 1 calc R . . . .
C24 C 0.8987(4) 0.1937(3) 0.8043(3) 0.0301(7) Uani 1 1 d . . . . .
H24 H 0.8939 0.1356 0.8481 0.036 Uiso 1 1 calc R . . . .
C25 C 0.7991(3) 0.2820(2) 0.7858(2) 0.0220(6) Uani 1 1 d . . . . .
C26 C 0.6523(4) 0.1971(3) 0.8735(3) 0.0281(7) Uani 1 1 d . . . . .
C27 C 0.5655(3) 0.2269(3) 0.9390(2) 0.0262(7) Uani 1 1 d . . . . .
H27 H 0.5983 0.1797 1.0004 0.031 Uiso 1 1 calc R . . . .
C28 C 0.3987(4) 0.2119(3) 0.8857(3) 0.0339(8) Uani 1 1 d . . . . .
H28A H 0.3764 0.1874 0.8157 0.041 Uiso 1 1 calc R . . . .
H28B H 0.3600 0.1564 0.9211 0.041 Uiso 1 1 calc R . . . .
C29 C 0.3341(4) 0.3267(3) 0.8895(3) 0.0334(8) Uani 1 1 d . . . . .
H29A H 0.3227 0.3695 0.8280 0.040 Uiso 1 1 calc R . . . .
H29B H 0.2389 0.3206 0.8983 0.040 Uiso 1 1 calc R . . . .
C30 C 0.4452(3) 0.3797(3) 0.9797(2) 0.0274(7) Uani 1 1 d . . . . .
H30A H 0.4345 0.4615 0.9783 0.033 Uiso 1 1 calc R . . . .
H30B H 0.4375 0.3507 1.0426 0.033 Uiso 1 1 calc R . . . .
C31 C 0.7071(3) 0.3648(3) 1.0660(2) 0.0217(6) Uani 1 1 d . . . . .
H31A H 0.6855 0.3236 1.1192 0.026 Uiso 1 1 calc R . . . .
H31B H 0.7108 0.4448 1.0828 0.026 Uiso 1 1 calc R . . . .
C32 C 0.8550(3) 0.3291(3) 1.0655(2) 0.0215(6) Uani 1 1 d . . . . .
C33 C 0.9052(4) 0.2221(3) 1.0925(2) 0.0289(7) Uani 1 1 d . . . . .
H33 H 0.8454 0.1698 1.1095 0.035 Uiso 1 1 calc R . . . .
C34 C 1.0427(4) 0.1906(3) 1.0949(3) 0.0371(9) Uani 1 1 d . . . . .
H34 H 1.0756 0.1168 1.1123 0.045 Uiso 1 1 calc R . . . .
C35 C 1.1312(4) 0.2676(4) 1.0719(3) 0.0417(10) Uani 1 1 d . . . . .
H35 H 1.2248 0.2464 1.0732 0.050 Uiso 1 1 calc R . . . .
C36 C 1.0836(4) 0.3744(4) 1.0472(3) 0.0390(9) Uani 1 1 d . . . . .
H36 H 1.1450 0.4273 1.0325 0.047 Uiso 1 1 calc R . . . .
C37 C 0.9459(3) 0.4057(3) 1.0437(2) 0.0282(7) Uani 1 1 d . . . . .
H37 H 0.9137 0.4797 1.0263 0.034 Uiso 1 1 calc R . . . .
O1W O 0.5808(5) 0.8997(4) 0.7439(3) 0.0858(13) Uani 1 1 d . . . A 1
H1WA H 0.5485 0.8481 0.7709 0.129 Uiso 1 1 d R . . A 1
H1WB H 0.6227 0.9511 0.7844 0.129 Uiso 1 1 d R . . A 1


_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 O1 1.862(2) . ?
Ni1 N1 1.849(2) . ?
Ni1 N2 1.840(3) . ?
Ni1 N3 1.930(2) . ?
O1 C1 1.292(4) . ?
O2 C1 1.228(4) . ?
O3 C26 1.231(4) . ?
N1 C2 1.487(4) . ?
N1 C13 1.297(4) . ?
N2 C25 1.411(4) . ?
N2 C26 1.371(4) . ?
N3 C27 1.490(4) . ?
N3 C30 1.506(4) . ?
N3 C31 1.504(4) . ?
C1 C2 1.526(4) . ?
C2 H2 1.0000 . ?
C2 C3 1.549(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.553(4) . ?
C4 C5 1.541(4) . ?
C4 C11 1.531(5) . ?
C4 C12 1.544(4) . ?
C5 C6 1.390(4) . ?
C5 C10 1.389(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.397(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.375(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(5) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.498(4) . ?
C13 C20 1.464(4) . ?
C14 C15 1.399(4) . ?
C14 C19 1.386(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.392(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.393(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.415(4) . ?
C20 C25 1.422(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.377(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.372(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.409(4) . ?
C26 C27 1.510(5) . ?
C27 H27 1.0000 . ?
C27 C28 1.565(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.530(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.513(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.520(4) . ?
C32 C33 1.386(5) . ?
C32 C37 1.393(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.394(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.387(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.373(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.391(5) . ?
C37 H37 0.9500 . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8500 . ?

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
O1 Ni1 N3 92.63(10) . . ?
N1 Ni1 O1 85.96(9) . . ?
N1 Ni1 N3 175.14(11) . . ?
N2 Ni1 O1 178.45(11) . . ?
N2 Ni1 N1 94.35(11) . . ?
N2 Ni1 N3 87.18(11) . . ?
C1 O1 Ni1 114.53(18) . . ?
C2 N1 Ni1 109.33(17) . . ?
C13 N1 Ni1 128.9(2) . . ?
C13 N1 C2 121.4(2) . . ?
C25 N2 Ni1 123.4(2) . . ?
C26 N2 Ni1 114.0(2) . . ?
C26 N2 C25 122.4(3) . . ?
C27 N3 Ni1 105.00(19) . . ?
C27 N3 C30 104.4(2) . . ?
C27 N3 C31 113.2(2) . . ?
C30 N3 Ni1 112.41(19) . . ?
C31 N3 Ni1 112.42(18) . . ?
C31 N3 C30 109.1(2) . . ?
O1 C1 C2 115.0(2) . . ?
O2 C1 O1 123.9(3) . . ?
O2 C1 C2 121.2(3) . . ?
N1 C2 C1 105.0(2) . . ?
N1 C2 H2 110.2 . . ?
N1 C2 C3 106.8(2) . . ?
C1 C2 H2 110.2 . . ?
C1 C2 C3 114.3(2) . . ?
C3 C2 H2 110.2 . . ?
C2 C3 H3A 107.7 . . ?
C2 C3 H3B 107.7 . . ?
C2 C3 C4 118.5(2) . . ?
H3A C3 H3B 107.1 . . ?
C4 C3 H3A 107.7 . . ?
C4 C3 H3B 107.7 . . ?
C5 C4 C3 106.8(2) . . ?
C5 C4 C12 111.1(3) . . ?
C11 C4 C3 110.7(3) . . ?
C11 C4 C5 109.3(3) . . ?
C11 C4 C12 108.7(3) . . ?
C12 C4 C3 110.2(3) . . ?
C6 C5 C4 122.6(3) . . ?
C6 C5 C10 117.3(3) . . ?
C10 C5 C4 120.1(3) . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.4(3) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.1(3) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.7(3) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.6(3) . . ?
C10 C9 H9 120.2 . . ?
C5 C10 C9 121.9(3) . . ?
C5 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C4 C11 H11A 109.5 . . ?
C4 C11 H11B 109.5 . . ?
C4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4 C12 H12A 109.5 . . ?
C4 C12 H12B 109.5 . . ?
C4 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C14 119.9(3) . . ?
N1 C13 C20 120.6(3) . . ?
C20 C13 C14 119.4(2) . . ?
C15 C14 C13 119.3(3) . . ?
C19 C14 C13 121.1(3) . . ?
C19 C14 C15 119.6(3) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.6(3) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.3(3) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(4) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.6(4) . . ?
C19 C18 H18 120.2 . . ?
C14 C19 C18 120.8(3) . . ?
C14 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C21 C20 C13 117.0(3) . . ?
C21 C20 C25 118.8(3) . . ?
C25 C20 C13 124.1(3) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.3(3) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.5(3) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.9(3) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 119.3 . . ?
C23 C24 C25 121.4(3) . . ?
C25 C24 H24 119.3 . . ?
N2 C25 C20 120.4(3) . . ?
C24 C25 N2 121.5(3) . . ?
C24 C25 C20 118.1(3) . . ?
O3 C26 N2 127.2(3) . . ?
O3 C26 C27 119.9(3) . . ?
N2 C26 C27 112.8(3) . . ?
N3 C27 C26 110.7(3) . . ?
N3 C27 H27 109.1 . . ?
N3 C27 C28 105.4(3) . . ?
C26 C27 H27 109.1 . . ?
C26 C27 C28 113.3(3) . . ?
C28 C27 H27 109.1 . . ?
C27 C28 H28A 110.7 . . ?
C27 C28 H28B 110.7 . . ?
H28A C28 H28B 108.8 . . ?
C29 C28 C27 105.0(3) . . ?
C29 C28 H28A 110.7 . . ?
C29 C28 H28B 110.7 . . ?
C28 C29 H29A 111.2 . . ?
C28 C29 H29B 111.2 . . ?
H29A C29 H29B 109.1 . . ?
C30 C29 C28 102.9(3) . . ?
C30 C29 H29A 111.2 . . ?
C30 C29 H29B 111.2 . . ?
N3 C30 C29 102.6(3) . . ?
N3 C30 H30A 111.2 . . ?
N3 C30 H30B 111.2 . . ?
C29 C30 H30A 111.2 . . ?
C29 C30 H30B 111.2 . . ?
H30A C30 H30B 109.2 . . ?
N3 C31 H31A 108.7 . . ?
N3 C31 H31B 108.7 . . ?
N3 C31 C32 114.0(2) . . ?
H31A C31 H31B 107.6 . . ?
C32 C31 H31A 108.7 . . ?
C32 C31 H31B 108.7 . . ?
C33 C32 C31 120.8(3) . . ?
C33 C32 C37 118.8(3) . . ?
C37 C32 C31 120.2(3) . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.7(3) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.8(4) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0(4) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.4(4) . . ?
C37 C36 H36 119.8 . . ?
C32 C37 H37 119.8 . . ?
C36 C37 C32 120.4(4) . . ?
C36 C37 H37 119.8 . . ?
H1WA O1W H1WB 113.2 . . ?

_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_a
_database_code_depnum_ccdc_archive 'CCDC 1892733'
loop_
_audit_author_name
_audit_author_address
"Smol'yakov "
;A. N. Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2019-01-22 deposited with the CCDC.	2019-02-18 downloaded from the CCDC.
;
_audit_creation_date             2018-09-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H39 N3 Ni O3, C Cl4'
_chemical_formula_sum            'C36 H39 Cl4 N3 Ni O3'
_chemical_formula_weight         762.21
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.4520(9)
_cell_length_b                   13.8346(12)
_cell_length_c                   22.8016(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3612.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3974
_cell_measurement_temperature    120
_cell_measurement_theta_max      20.83
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.872
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5675
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0803 before and 0.0680 after correction.
The Ratio of minimum to maximum transmission is 0.7606.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_av_unetI/netI     0.0654
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            29481
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.722
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.786
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                5554
_reflns_number_total             7088
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.654
_refine_diff_density_min         -0.983
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 
;
 Flack x determined using 2059 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         7088
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0634
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0939P)²+5.5339P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1587
_refine_ls_wR_factor_ref         0.1773
_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:
 C2(H2), C25(H25)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B),
 C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B)
2.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20),
 C21(H21), C22(H22), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35)
2.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C)
;
_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
Ni1 Ni 0.12594(8) 0.63334(7) 0.59862(4) 0.0254(2) Uani 1 1 d . . . . .
O1 O 0.1045(5) 0.5907(4) 0.6752(2) 0.0286(12) Uani 1 1 d . . . . .
O2 O 0.1872(5) 0.4938(4) 0.7423(2) 0.0301(13) Uani 1 1 d . . . . .
O3 O 0.0951(6) 0.8060(4) 0.4640(2) 0.0391(15) Uani 1 1 d . . . . .
N1 N 0.2558(5) 0.5539(4) 0.5970(3) 0.0238(12) Uani 1 1 d . . . . .
N2 N -0.0091(6) 0.7169(5) 0.6029(3) 0.0306(14) Uani 1 1 d . . . . .
N3 N 0.1421(5) 0.6721(4) 0.5217(3) 0.0250(14) Uani 1 1 d . . . . .
C1 C 0.1924(7) 0.5402(6) 0.6963(3) 0.0275(17) Uani 1 1 d . . . . .
C2 C 0.2995(7) 0.5414(6) 0.6579(3) 0.0267(16) Uani 1 1 d . . . . .
H2 H 0.3417 0.4801 0.6614 0.032 Uiso 1 1 calc R . . . .
C3 C 0.3839(7) 0.6271(6) 0.6680(3) 0.0327(17) Uani 1 1 d . . . . .
H3A H 0.3430 0.6860 0.6574 0.039 Uiso 1 1 calc R . . . .
H3B H 0.4486 0.6201 0.6409 0.039 Uiso 1 1 calc R . . . .
C4 C 0.4356(8) 0.6410(9) 0.7307(4) 0.049(2) Uani 1 1 d . . . . .
C5 C 0.5434(9) 0.7089(10) 0.7248(5) 0.061(3) Uani 1 1 d . . . . .
H5A H 0.5208 0.7653 0.7023 0.073 Uiso 1 1 calc R . . . .
H5B H 0.5655 0.7309 0.7637 0.073 Uiso 1 1 calc R . . . .
C6 C 0.6482(10) 0.6639(10) 0.6963(5) 0.067(3) Uani 1 1 d . . . . .
H6A H 0.7131 0.7088 0.6985 0.080 Uiso 1 1 calc R . . . .
H6B H 0.6312 0.6525 0.6552 0.080 Uiso 1 1 calc R . . . .
C7 C 0.6843(11) 0.5673(13) 0.7254(7) 0.092(5) Uani 1 1 d . . . . .
H7A H 0.7113 0.5787 0.7651 0.110 Uiso 1 1 calc R . . . .
H7B H 0.7471 0.5373 0.7034 0.110 Uiso 1 1 calc R . . . .
C8 C 0.5752(11) 0.5004(11) 0.7260(6) 0.080(4) Uani 1 1 d . . . . .
H8A H 0.5522 0.4864 0.6859 0.096 Uiso 1 1 calc R . . . .
H8B H 0.5951 0.4398 0.7448 0.096 Uiso 1 1 calc R . . . .
C9 C 0.4758(9) 0.5456(10) 0.7574(5) 0.065(4) Uani 1 1 d . . . . .
H9A H 0.4984 0.5567 0.7979 0.078 Uiso 1 1 calc R . . . .
H9B H 0.4107 0.5007 0.7575 0.078 Uiso 1 1 calc R . . . .
C10 C 0.3502(10) 0.6867(10) 0.7715(5) 0.068(4) Uani 1 1 d . . . . .
H10A H 0.3324 0.7509 0.7581 0.102 Uiso 1 1 calc GR . . . .
H10B H 0.3832 0.6899 0.8101 0.102 Uiso 1 1 calc GR . . . .
H10C H 0.2799 0.6489 0.7725 0.102 Uiso 1 1 calc GR . . . .
C11 C 0.3054(7) 0.5148(6) 0.5521(3) 0.0257(17) Uani 1 1 d . . . . .
C12 C 0.4050(7) 0.4456(5) 0.5597(3) 0.0265(17) Uani 1 1 d . . . . .
C13 C 0.5181(7) 0.4735(6) 0.5473(3) 0.0311(18) Uani 1 1 d . . . . .
H13 H 0.5329 0.5357 0.5337 0.037 Uiso 1 1 calc R . . . .
C14 C 0.6108(8) 0.4085(7) 0.5550(4) 0.039(2) Uani 1 1 d . . . . .
H14 H 0.6872 0.4275 0.5473 0.047 Uiso 1 1 calc R . . . .
C15 C 0.5869(9) 0.3157(7) 0.5743(4) 0.044(2) Uani 1 1 d . . . . .
H15 H 0.6479 0.2720 0.5790 0.053 Uiso 1 1 calc R . . . .
C16 C 0.4756(10) 0.2872(6) 0.5864(4) 0.045(2) Uani 1 1 d . . . . .
H16 H 0.4611 0.2248 0.5998 0.054 Uiso 1 1 calc R . . . .
C17 C 0.3833(8) 0.3518(6) 0.5788(4) 0.0359(18) Uani 1 1 d . . . . .
H17 H 0.3072 0.3322 0.5865 0.043 Uiso 1 1 calc R . . . .
C18 C 0.2654(6) 0.5369(5) 0.4919(3) 0.0259(16) Uani 1 1 d . . . . .
C19 C 0.3039(8) 0.4744(6) 0.4470(4) 0.0347(19) Uani 1 1 d . . . . .
H19 H 0.3485 0.4206 0.4569 0.042 Uiso 1 1 calc R . . . .
C20 C 0.2777(8) 0.4905(6) 0.3893(4) 0.037(2) Uani 1 1 d . . . . .
H20 H 0.3051 0.4491 0.3603 0.045 Uiso 1 1 calc R . . . .
C21 C 0.2089(8) 0.5703(6) 0.3750(4) 0.037(2) Uani 1 1 d . . . . .
H21 H 0.1897 0.5817 0.3360 0.044 Uiso 1 1 calc R . . . .
C22 C 0.1692(7) 0.6322(7) 0.4177(3) 0.0322(17) Uani 1 1 d . . . . .
H22 H 0.1253 0.6859 0.4068 0.039 Uiso 1 1 calc R . . . .
C23 C 0.1936(7) 0.6160(5) 0.4775(3) 0.0264(16) Uani 1 1 d . . . . .
C24 C 0.0865(7) 0.7579(6) 0.5087(4) 0.0296(18) Uani 1 1 d . . . . .
C25 C 0.0111(8) 0.7939(6) 0.5584(3) 0.0321(18) Uani 1 1 d . . . . .
H25 H -0.0643 0.8153 0.5427 0.039 Uiso 1 1 calc R . . . .
C26 C 0.0688(7) 0.8794(6) 0.5931(4) 0.0376(19) Uani 1 1 d . . . . .
H26A H 0.1464 0.8930 0.5782 0.045 Uiso 1 1 calc R . . . .
H26B H 0.0217 0.9375 0.5901 0.045 Uiso 1 1 calc R . . . .
C27 C 0.0742(9) 0.8444(6) 0.6561(4) 0.045(2) Uani 1 1 d . . . . .
H27A H 0.1497 0.8159 0.6647 0.053 Uiso 1 1 calc R . . . .
H27B H 0.0600 0.8970 0.6833 0.053 Uiso 1 1 calc R . . . .
C28 C -0.0211(9) 0.7699(7) 0.6596(4) 0.042(2) Uani 1 1 d . . . . .
H28A H -0.0095 0.7270 0.6927 0.050 Uiso 1 1 calc R . . . .
H28B H -0.0972 0.8002 0.6629 0.050 Uiso 1 1 calc R . . . .
C29 C -0.1169(7) 0.6575(6) 0.5912(4) 0.0335(18) Uani 1 1 d . . . . .
H29A H -0.1830 0.7007 0.5863 0.040 Uiso 1 1 calc R . . . .
H29B H -0.1324 0.6170 0.6250 0.040 Uiso 1 1 calc R . . . .
C30 C -0.1072(7) 0.5939(6) 0.5374(4) 0.0348(19) Uani 1 1 d . . . . .
C31 C -0.0640(7) 0.5009(7) 0.5419(4) 0.037(2) Uani 1 1 d . . . . .
H31 H -0.0456 0.4761 0.5787 0.045 Uiso 1 1 calc R . . . .
C32 C -0.0478(9) 0.4447(7) 0.4933(4) 0.045(2) Uani 1 1 d . . . . .
H32 H -0.0202 0.3819 0.4973 0.054 Uiso 1 1 calc R . . . .
C33 C -0.0727(9) 0.4814(7) 0.4376(4) 0.046(2) Uani 1 1 d . . . . .
H33 H -0.0589 0.4441 0.4043 0.055 Uiso 1 1 calc R . . . .
C34 C -0.1183(9) 0.5742(6) 0.4324(4) 0.044(2) Uani 1 1 d . . . . .
H34 H -0.1374 0.5987 0.3957 0.053 Uiso 1 1 calc R . . . .
C35 C -0.1351(7) 0.6297(7) 0.4817(4) 0.0397(19) Uani 1 1 d . . . . .
H35 H -0.1653 0.6918 0.4780 0.048 Uiso 1 1 calc R . . . .
Cl1S Cl 0.1299(3) 0.30355(19) 0.68756(11) 0.0628(8) Uani 1 1 d . . . . .
Cl2S Cl 0.1849(4) 0.1411(3) 0.61090(16) 0.0956(14) Uani 1 1 d . . . . .
Cl3S Cl 0.0067(2) 0.12372(16) 0.69874(9) 0.0400(5) Uani 1 1 d . . . . .
Cl4S Cl -0.0307(5) 0.2448(2) 0.60012(17) 0.1110(17) Uani 1 1 d . . . . .
C1S C 0.0709(12) 0.2028(8) 0.6497(5) 0.062(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 1.860(5) . ?
Ni1 N1 1.850(6) . ?
Ni1 N2 1.933(6) . ?
Ni1 N3 1.843(6) . ?
O1 C1 1.316(10) . ?
O2 C1 1.232(9) . ?
O3 C24 1.221(10) . ?
N1 C2 1.485(10) . ?
N1 C11 1.290(10) . ?
N2 C25 1.489(10) . ?
N2 C28 1.493(10) . ?
N2 C29 1.508(10) . ?
N3 C23 1.402(9) . ?
N3 C24 1.379(10) . ?
C1 C2 1.507(11) . ?
C2 H2 0.9800 . ?
C2 C3 1.546(11) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.560(11) . ?
C4 C5 1.558(13) . ?
C4 C9 1.526(17) . ?
C4 C10 1.490(15) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.499(16) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.55(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.555(18) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.483(18) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.499(11) . ?
C11 C18 1.479(11) . ?
C12 C13 1.381(11) . ?
C12 C17 1.391(11) . ?
C13 H13 0.9300 . ?
C13 C14 1.402(12) . ?
C14 H14 0.9300 . ?
C14 C15 1.384(13) . ?
C15 H15 0.9300 . ?
C15 C16 1.364(15) . ?
C16 H16 0.9300 . ?
C16 C17 1.395(13) . ?
C17 H17 0.9300 . ?
C18 C19 1.411(11) . ?
C18 C23 1.407(11) . ?
C19 H19 0.9300 . ?
C19 C20 1.367(12) . ?
C20 H20 0.9300 . ?
C20 C21 1.394(13) . ?
C21 H21 0.9300 . ?
C21 C22 1.373(11) . ?
C22 H22 0.9300 . ?
C22 C23 1.412(11) . ?
C24 C25 1.511(11) . ?
C25 H25 0.9800 . ?
C25 C26 1.568(12) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.517(13) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.503(14) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.514(12) . ?
C30 C31 1.383(12) . ?
C30 C35 1.400(12) . ?
C31 H31 0.9300 . ?
C31 C32 1.366(13) . ?
C32 H32 0.9300 . ?
C32 C33 1.397(14) . ?
C33 H33 0.9300 . ?
C33 C34 1.392(14) . ?
C34 H34 0.9300 . ?
C34 C35 1.374(13) . ?
C35 H35 0.9300 . ?
Cl1S C1S 1.773(10) . ?
Cl2S C1S 1.793(13) . ?
Cl3S C1S 1.729(10) . ?
Cl4S C1S 1.723(14) . ?

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
O1 Ni1 N2 92.1(3) . . ?
N1 Ni1 O1 86.3(3) . . ?
N1 Ni1 N2 178.2(3) . . ?
N3 Ni1 O1 177.6(3) . . ?
N3 Ni1 N1 94.2(3) . . ?
N3 Ni1 N2 87.4(3) . . ?
C1 O1 Ni1 114.2(5) . . ?
C2 N1 Ni1 108.7(5) . . ?
C11 N1 Ni1 128.2(6) . . ?
C11 N1 C2 123.1(7) . . ?
C25 N2 Ni1 105.7(5) . . ?
C25 N2 C28 104.6(6) . . ?
C25 N2 C29 113.4(6) . . ?
C28 N2 Ni1 114.3(5) . . ?
C28 N2 C29 110.2(7) . . ?
C29 N2 Ni1 108.7(5) . . ?
C23 N3 Ni1 124.4(5) . . ?
C24 N3 Ni1 114.2(5) . . ?
C24 N3 C23 121.0(6) . . ?
O1 C1 C2 113.9(6) . . ?
O2 C1 O1 123.4(7) . . ?
O2 C1 C2 122.7(7) . . ?
N1 C2 C1 105.7(6) . . ?
N1 C2 H2 110.1 . . ?
N1 C2 C3 105.1(6) . . ?
C1 C2 H2 110.1 . . ?
C1 C2 C3 115.5(7) . . ?
C3 C2 H2 110.1 . . ?
C2 C3 H3A 107.8 . . ?
C2 C3 H3B 107.8 . . ?
C2 C3 C4 117.9(7) . . ?
H3A C3 H3B 107.2 . . ?
C4 C3 H3A 107.8 . . ?
C4 C3 H3B 107.8 . . ?
C5 C4 C3 107.3(8) . . ?
C9 C4 C3 112.0(9) . . ?
C9 C4 C5 108.4(9) . . ?
C10 C4 C3 112.0(9) . . ?
C10 C4 C5 108.6(9) . . ?
C10 C4 C9 108.5(9) . . ?
C4 C5 H5A 108.5 . . ?
C4 C5 H5B 108.5 . . ?
H5A C5 H5B 107.5 . . ?
C6 C5 C4 114.9(10) . . ?
C6 C5 H5A 108.5 . . ?
C6 C5 H5B 108.5 . . ?
C5 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
C5 C6 C7 112.7(10) . . ?
H6A C6 H6B 107.8 . . ?
C7 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
C6 C7 H7A 110.2 . . ?
C6 C7 H7B 110.2 . . ?
C6 C7 C8 107.6(10) . . ?
H7A C7 H7B 108.5 . . ?
C8 C7 H7A 110.2 . . ?
C8 C7 H7B 110.2 . . ?
C7 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 C7 111.7(13) . . ?
C9 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
C4 C9 H9A 108.8 . . ?
C4 C9 H9B 108.8 . . ?
C8 C9 C4 113.8(9) . . ?
C8 C9 H9A 108.8 . . ?
C8 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C12 120.6(7) . . ?
N1 C11 C18 120.9(7) . . ?
C18 C11 C12 118.4(7) . . ?
C13 C12 C11 120.8(7) . . ?
C13 C12 C17 119.5(8) . . ?
C17 C12 C11 119.7(7) . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.3(8) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.5 . . ?
C15 C14 C13 119.0(9) . . ?
C15 C14 H14 120.5 . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.2(9) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.8(8) . . ?
C17 C16 H16 120.1 . . ?
C12 C17 C16 120.1(8) . . ?
C12 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C11 116.7(7) . . ?
C23 C18 C11 123.9(7) . . ?
C23 C18 C19 119.4(7) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 C18 121.9(8) . . ?
C20 C19 H19 119.0 . . ?
C19 C20 H20 120.7 . . ?
C19 C20 C21 118.6(8) . . ?
C21 C20 H20 120.7 . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 121.0(8) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.4(8) . . ?
C23 C22 H22 119.3 . . ?
N3 C23 C18 120.6(7) . . ?
N3 C23 C22 121.6(7) . . ?
C18 C23 C22 117.6(7) . . ?
O3 C24 N3 127.7(8) . . ?
O3 C24 C25 119.6(7) . . ?
N3 C24 C25 112.7(7) . . ?
N2 C25 C24 111.3(6) . . ?
N2 C25 H25 109.2 . . ?
N2 C25 C26 105.2(6) . . ?
C24 C25 H25 109.2 . . ?
C24 C25 C26 112.8(7) . . ?
C26 C25 H25 109.2 . . ?
C25 C26 H26A 110.8 . . ?
C25 C26 H26B 110.8 . . ?
H26A C26 H26B 108.9 . . ?
C27 C26 C25 104.7(7) . . ?
C27 C26 H26A 110.8 . . ?
C27 C26 H26B 110.8 . . ?
C26 C27 H27A 111.0 . . ?
C26 C27 H27B 111.0 . . ?
H27A C27 H27B 109.0 . . ?
C28 C27 C26 103.8(7) . . ?
C28 C27 H27A 111.0 . . ?
C28 C27 H27B 111.0 . . ?
N2 C28 C27 102.9(7) . . ?
N2 C28 H28A 111.2 . . ?
N2 C28 H28B 111.2 . . ?
C27 C28 H28A 111.2 . . ?
C27 C28 H28B 111.2 . . ?
H28A C28 H28B 109.1 . . ?
N2 C29 H29A 108.9 . . ?
N2 C29 H29B 108.9 . . ?
N2 C29 C30 113.6(6) . . ?
H29A C29 H29B 107.7 . . ?
C30 C29 H29A 108.9 . . ?
C30 C29 H29B 108.9 . . ?
C31 C30 C29 120.4(8) . . ?
C31 C30 C35 118.6(9) . . ?
C35 C30 C29 120.8(8) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 C30 121.1(9) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.3(9) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 120.4 . . ?
C34 C33 C32 119.2(9) . . ?
C34 C33 H33 120.4 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0(9) . . ?
C35 C34 H34 120.0 . . ?
C30 C35 H35 119.6 . . ?
C34 C35 C30 120.8(9) . . ?
C34 C35 H35 119.6 . . ?
Cl1S C1S Cl2S 109.7(7) . . ?
Cl3S C1S Cl1S 110.2(6) . . ?
Cl3S C1S Cl2S 109.1(7) . . ?
Cl4S C1S Cl1S 108.2(7) . . ?
Cl4S C1S Cl2S 109.2(6) . . ?
Cl4S C1S Cl3S 110.5(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
