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

data_i2t1674
_database_code_depnum_ccdc_archive 'CCDC 1884912'
loop_
_audit_author_name
_audit_author_address
'Christoph Wagner'
;Martin-Luther-Universitaet Halle-Wittenberg
Germany
;
_audit_update_record             
;
2019-03-04 deposited with the CCDC.	2019-03-28 downloaded from the CCDC.
;
_audit_creation_date             2019-03-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H31 N Ni O P2 S, 4(H2 O)'
_chemical_formula_sum            'C34 H39 N Ni O5 P2 S'
_chemical_formula_weight         694.37
_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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.5162(7)
_cell_length_b                   13.4129(6)
_cell_length_c                   16.3229(6)
_cell_angle_alpha                90
_cell_angle_beta                 104.392(3)
_cell_angle_gamma                90
_cell_volume                     3290.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14264
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.17
_cell_measurement_theta_min      1.99
_shelx_estimated_absorpt_T_max   0.758
_shelx_estimated_absorpt_T_min   0.714
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_T_max  0.7884
_exptl_absorpt_correction_T_min  0.6872
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(IPDS Software; Stoe & Cie, 1999)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.455
_exptl_crystal_size_mid          0.452
_exptl_crystal_size_min          0.371
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1023
_diffrn_reflns_av_unetI/netI     0.0782
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19782
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.857
_diffrn_reflns_theta_min         1.991
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4948
_reflns_number_total             6939
_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       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction        'STOE X-Area'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.066
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         6939
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0554
_refine_ls_restrained_S_all      0.959
_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)+(0.1041P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1507
_refine_ls_wR_factor_ref         0.1587
_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) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Riding coordinates:
 O2(H2A,H2B), O3(H3A,H3B)
2.b Free rotating group:
 O4(H4A,H4B), O5(H5A,H5B)
2.c Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B)
2.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32), C33(H33),
 C34(H34), N(H)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5020(2) 0.1538(2) 0.73280(19) 0.0405(7) Uani 1 1 d . . . . .
C2 C 0.5019(2) 0.0709(2) 0.79348(18) 0.0392(7) Uani 1 1 d . . . . .
C3 C 0.4267(2) 0.0161(2) 0.79717(18) 0.0396(7) Uani 1 1 d . . . . .
C4 C 0.4333(2) -0.0540(2) 0.8627(2) 0.0479(8) Uani 1 1 d . . . . .
H4 H 0.3817 -0.0897 0.8669 0.058 Uiso 1 1 calc R . . . .
C5 C 0.5116(3) -0.0718(3) 0.9199(2) 0.0564(9) Uani 1 1 d . . . . .
H5 H 0.5140 -0.1192 0.9637 0.068 Uiso 1 1 calc R . . . .
C6 C 0.5885(3) -0.0209(3) 0.9149(2) 0.0548(9) Uani 1 1 d . . . . .
H6 H 0.6439 -0.0348 0.9536 0.066 Uiso 1 1 calc R . . . .
C7 C 0.5823(2) 0.0504(2) 0.8523(2) 0.0492(8) Uani 1 1 d . . . . .
H7 H 0.6341 0.0864 0.8491 0.059 Uiso 1 1 calc R . . . .
C8 C 0.4113(2) 0.1783(2) 0.47442(19) 0.0433(7) Uani 1 1 d . . . . .
C9 C 0.4944(3) 0.2226(3) 0.5027(2) 0.0543(9) Uani 1 1 d . . . . .
H9 H 0.5004 0.2811 0.5366 0.065 Uiso 1 1 calc R . . . .
C10 C 0.5683(3) 0.1826(3) 0.4820(3) 0.0689(11) Uani 1 1 d . . . . .
H10 H 0.6248 0.2130 0.5025 0.083 Uiso 1 1 calc R . . . .
C11 C 0.5604(4) 0.0993(3) 0.4321(3) 0.0742(13) Uani 1 1 d . . . . .
H11 H 0.6114 0.0717 0.4186 0.089 Uiso 1 1 calc R . . . .
C12 C 0.4785(4) 0.0559(3) 0.4017(3) 0.0764(14) Uani 1 1 d . . . . .
H12 H 0.4730 -0.0009 0.3660 0.092 Uiso 1 1 calc R . . . .
C13 C 0.4035(3) 0.0946(3) 0.4229(2) 0.0580(10) Uani 1 1 d . . . . .
H13 H 0.3472 0.0637 0.4022 0.070 Uiso 1 1 calc R . . . .
C14 C 0.3321(2) 0.3508(2) 0.53426(19) 0.0417(7) Uani 1 1 d . . . . .
C15 C 0.3549(3) 0.4128(2) 0.4740(2) 0.0548(9) Uani 1 1 d . . . . .
H15 H 0.3641 0.3855 0.4232 0.066 Uiso 1 1 calc R . . . .
C16 C 0.3639(3) 0.5144(2) 0.4890(3) 0.0638(11) Uani 1 1 d . . . . .
H16 H 0.3804 0.5567 0.4488 0.077 Uiso 1 1 calc R . . . .
C17 C 0.3492(3) 0.5541(2) 0.5619(2) 0.0604(10) Uani 1 1 d . . . . .
H17 H 0.3557 0.6238 0.5717 0.073 Uiso 1 1 calc R . . . .
C18 C 0.3251(3) 0.4942(2) 0.6206(2) 0.0565(10) Uani 1 1 d . . . . .
H18 H 0.3145 0.5225 0.6706 0.068 Uiso 1 1 calc R . . . .
C19 C 0.3162(2) 0.3913(2) 0.6066(2) 0.0455(8) Uani 1 1 d . . . . .
H19 H 0.2993 0.3496 0.6469 0.055 Uiso 1 1 calc R . . . .
C20 C 0.2223(2) 0.2153(2) 0.4205(2) 0.0479(8) Uani 1 1 d . . . . .
H20A H 0.2260 0.2732 0.3840 0.057 Uiso 1 1 calc R . . . .
H20B H 0.2251 0.1540 0.3875 0.057 Uiso 1 1 calc R . . . .
C21 C 0.1343(2) 0.2183(2) 0.4450(2) 0.0486(8) Uani 1 1 d . . . . .
H21A H 0.0865 0.2385 0.3954 0.058 Uiso 1 1 calc R . . . .
H21B H 0.1374 0.2684 0.4901 0.058 Uiso 1 1 calc R . . . .
C22 C 0.1121(3) 0.1158(2) 0.4763(2) 0.0492(8) Uani 1 1 d . . . . .
H22A H 0.1219 0.0643 0.4361 0.059 Uiso 1 1 calc R . . . .
H22B H 0.0482 0.1145 0.4758 0.059 Uiso 1 1 calc R . . . .
C23 C 0.1133(2) 0.1379(2) 0.6509(2) 0.0429(7) Uani 1 1 d . . . . .
C24 C 0.0229(3) 0.1203(3) 0.6376(3) 0.0576(9) Uani 1 1 d . . . . .
H24 H -0.0067 0.0786 0.5923 0.069 Uiso 1 1 calc R . . . .
C25 C -0.0243(3) 0.1630(3) 0.6898(3) 0.0661(10) Uani 1 1 d . . . . .
H25 H -0.0859 0.1492 0.6809 0.079 Uiso 1 1 calc R . . . .
C26 C 0.0169(3) 0.2252(3) 0.7545(2) 0.0578(9) Uani 1 1 d . . . . .
H26 H -0.0163 0.2549 0.7898 0.069 Uiso 1 1 calc R . . . .
C27 C 0.1070(3) 0.2444(2) 0.7679(2) 0.0505(8) Uani 1 1 d . . . . .
H27 H 0.1359 0.2875 0.8125 0.061 Uiso 1 1 calc R . . . .
C28 C 0.1554(2) 0.2007(2) 0.7162(2) 0.0437(7) Uani 1 1 d . . . . .
H28 H 0.2172 0.2138 0.7257 0.052 Uiso 1 1 calc R . . . .
C29 C 0.1602(2) -0.0524(2) 0.58315(18) 0.0397(7) Uani 1 1 d . . . . .
C30 C 0.1287(2) -0.1003(2) 0.6440(2) 0.0488(8) Uani 1 1 d . . . . .
H30 H 0.1100 -0.0626 0.6857 0.059 Uiso 1 1 calc R . . . .
C31 C 0.1240(3) -0.2040(3) 0.6449(2) 0.0568(9) Uani 1 1 d . . . . .
H31 H 0.1014 -0.2366 0.6868 0.068 Uiso 1 1 calc R . . . .
C32 C 0.1518(3) -0.2596(2) 0.5855(2) 0.0560(9) Uani 1 1 d . . . . .
H32 H 0.1496 -0.3303 0.5871 0.067 Uiso 1 1 calc R . . . .
C33 C 0.1831(3) -0.2121(3) 0.5236(2) 0.0561(9) Uani 1 1 d . . . . .
H33 H 0.2010 -0.2501 0.4815 0.067 Uiso 1 1 calc R . . . .
C34 C 0.1884(2) -0.1087(2) 0.5229(2) 0.0476(8) Uani 1 1 d . . . . .
H34 H 0.2113 -0.0763 0.4811 0.057 Uiso 1 1 calc R . . . .
O1 O 0.57231(17) 0.20569(18) 0.74226(16) 0.0539(6) Uani 1 1 d . . . . .
O2 O 0.7350(3) 0.1682(3) 0.7090(5) 0.177(3) Uani 1 1 d . . . . .
H2A H 0.6824 0.1771 0.7175 0.266 Uiso 1 1 d R . . . .
H2B H 0.7615 0.2253 0.7214 0.266 Uiso 1 1 d R . . . .
O3 O 0.7895(3) -0.0177(3) 0.7189(3) 0.1293(17) Uani 1 1 d . . . . .
H3A H 0.7702 0.0434 0.7133 0.194 Uiso 1 1 d R . . . .
H3B H 0.8203 -0.0238 0.6813 0.194 Uiso 1 1 d R . . . .
O4 O 0.5495(3) 0.4048(3) 0.7055(5) 0.154(2) Uani 1 1 d . . . . .
H4A H 0.6034 0.4278 0.7144 0.231 Uiso 1 1 d G . . . .
H4B H 0.5562 0.3429 0.7217 0.231 Uiso 1 1 d G . . . .
O5 O 0.8026(4) 0.3492(3) 0.7020(4) 0.1342(17) Uani 1 1 d . . . . .
H5A H 0.7563 0.3863 0.7005 0.201 Uiso 1 1 d G . . . .
H5B H 0.8424 0.3902 0.6923 0.201 Uiso 1 1 d G . . . .
S S 0.32223(6) 0.01999(6) 0.72548(5) 0.0445(2) Uani 1 1 d . . . . .
P1 P 0.31639(6) 0.21754(5) 0.51254(5) 0.0381(2) Uani 1 1 d . . . . .
P2 P 0.17698(6) 0.08294(5) 0.58212(5) 0.0373(2) Uani 1 1 d . . . . .
Ni Ni 0.31638(3) 0.12665(3) 0.62513(2) 0.03474(14) Uani 1 1 d . . . . .
N N 0.43147(18) 0.17646(18) 0.67359(15) 0.0393(6) Uani 1 1 d . . . . .
H H 0.4402 0.2322 0.6484 0.047 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.490(4) . ?
C1 O1 1.270(4) . ?
C1 N 1.304(4) . ?
C2 C3 1.393(5) . ?
C2 C7 1.399(5) . ?
C3 C4 1.409(4) . ?
C3 S 1.749(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.356(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.395(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.390(5) . ?
C8 C13 1.390(5) . ?
C8 P1 1.813(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.370(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.373(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.394(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.399(4) . ?
C14 C19 1.376(4) . ?
C14 P1 1.827(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.373(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.372(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.400(4) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.516(5) . ?
C20 P1 1.816(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.536(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 P2 1.824(3) . ?
C23 C24 1.385(5) . ?
C23 C28 1.387(4) . ?
C23 P2 1.826(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.378(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.372(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.385(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.390(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.371(4) . ?
C29 C34 1.394(5) . ?
C29 P2 1.834(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.393(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.375(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.380(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.390(4) . ?
C34 H34 0.9500 . ?
O2 H2A 0.8698 . ?
O2 H2B 0.8698 . ?
O3 H3A 0.8701 . ?
O3 H3B 0.8701 . ?
O4 H4A 0.8698 . ?
O4 H4B 0.8695 . ?
O5 H5A 0.8699 . ?
O5 H5B 0.8700 . ?
S Ni 2.1597(8) . ?
P1 Ni 2.2054(8) . ?
P2 Ni 2.1817(9) . ?
Ni N 1.886(3) . ?
N H 0.8800 . ?

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 C1 C2 118.1(3) . . ?
O1 C1 N 120.0(3) . . ?
N C1 C2 121.8(3) . . ?
C3 C2 C1 124.2(3) . . ?
C3 C2 C7 118.7(3) . . ?
C7 C2 C1 117.0(3) . . ?
C2 C3 C4 118.8(3) . . ?
C2 C3 S 127.1(2) . . ?
C4 C3 S 114.1(3) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.6(3) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 120.7 . . ?
C7 C6 C5 118.5(3) . . ?
C7 C6 H6 120.7 . . ?
C2 C7 H7 119.1 . . ?
C6 C7 C2 121.9(3) . . ?
C6 C7 H7 119.1 . . ?
C9 C8 C13 118.7(3) . . ?
C9 C8 P1 121.8(2) . . ?
C13 C8 P1 119.0(3) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.7(4) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.3(4) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 119.9(4) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.5(4) . . ?
C13 C12 H12 119.8 . . ?
C8 C13 C12 119.8(4) . . ?
C8 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 P1 119.3(2) . . ?
C19 C14 C15 119.9(3) . . ?
C19 C14 P1 120.6(2) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.5(3) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.7(3) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.7(3) . . ?
C19 C18 H18 120.1 . . ?
C14 C19 C18 119.9(3) . . ?
C14 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
H20A C20 H20B 107.9 . . ?
C21 C20 H20A 109.2 . . ?
C21 C20 H20B 109.2 . . ?
C21 C20 P1 112.0(2) . . ?
P1 C20 H20A 109.2 . . ?
P1 C20 H20B 109.2 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 C22 110.8(3) . . ?
H21A C21 H21B 108.1 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C21 C22 H22A 108.6 . . ?
C21 C22 H22B 108.6 . . ?
C21 C22 P2 114.5(2) . . ?
H22A C22 H22B 107.6 . . ?
P2 C22 H22A 108.6 . . ?
P2 C22 H22B 108.6 . . ?
C24 C23 C28 119.2(3) . . ?
C24 C23 P2 121.1(3) . . ?
C28 C23 P2 119.6(3) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.3(3) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.7(4) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 120.2 . . ?
C25 C26 C27 119.5(3) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.1(3) . . ?
C28 C27 H27 119.9 . . ?
C23 C28 C27 120.0(3) . . ?
C23 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C30 C29 C34 119.2(3) . . ?
C30 C29 P2 123.2(2) . . ?
C34 C29 P2 117.4(2) . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.3(3) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.5(3) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.7(3) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.9(3) . . ?
C34 C33 H33 120.1 . . ?
C29 C34 H34 119.8 . . ?
C33 C34 C29 120.4(3) . . ?
C33 C34 H34 119.8 . . ?
H2A O2 H2B 104.5 . . ?
H3A O3 H3B 104.5 . . ?
H4A O4 H4B 104.5 . . ?
H5A O5 H5B 104.5 . . ?
C3 S Ni 112.62(11) . . ?
C8 P1 C14 105.65(15) . . ?
C8 P1 C20 105.44(16) . . ?
C8 P1 Ni 107.09(10) . . ?
C14 P1 Ni 114.00(10) . . ?
C20 P1 C14 102.59(15) . . ?
C20 P1 Ni 120.88(11) . . ?
C22 P2 C23 103.26(17) . . ?
C22 P2 C29 101.61(14) . . ?
C22 P2 Ni 120.64(13) . . ?
C23 P2 C29 107.12(14) . . ?
C23 P2 Ni 109.77(11) . . ?
C29 P2 Ni 113.24(11) . . ?
S Ni P1 171.70(3) . . ?
S Ni P2 85.27(3) . . ?
P2 Ni P1 94.92(3) . . ?
N Ni S 93.42(8) . . ?
N Ni P1 87.56(8) . . ?
N Ni P2 171.69(8) . . ?
C1 N Ni 139.6(2) . . ?
C1 N H 110.2 . . ?
Ni N H 110.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -173.9(3) . . . . ?
C1 C2 C3 S 8.9(4) . . . . ?
C1 C2 C7 C6 175.9(3) . . . . ?
C2 C1 N Ni -8.5(5) . . . . ?
C2 C3 C4 C5 -2.5(5) . . . . ?
C2 C3 S Ni -1.7(3) . . . . ?
C3 C2 C7 C6 -1.6(5) . . . . ?
C3 C4 C5 C6 -0.4(5) . . . . ?
C4 C3 S Ni -179.0(2) . . . . ?
C4 C5 C6 C7 2.3(5) . . . . ?
C5 C6 C7 C2 -1.3(5) . . . . ?
C7 C2 C3 C4 3.4(4) . . . . ?
C7 C2 C3 S -173.7(2) . . . . ?
C8 C9 C10 C11 1.0(6) . . . . ?
C9 C8 C13 C12 1.0(5) . . . . ?
C9 C8 P1 C14 32.1(3) . . . . ?
C9 C8 P1 C20 140.3(3) . . . . ?
C9 C8 P1 Ni -89.8(3) . . . . ?
C9 C10 C11 C12 0.6(6) . . . . ?
C10 C11 C12 C13 -1.5(6) . . . . ?
C11 C12 C13 C8 0.7(6) . . . . ?
C13 C8 C9 C10 -1.8(5) . . . . ?
C13 C8 P1 C14 -155.2(3) . . . . ?
C13 C8 P1 C20 -47.1(3) . . . . ?
C13 C8 P1 Ni 82.9(3) . . . . ?
C14 C15 C16 C17 -1.1(7) . . . . ?
C15 C14 C19 C18 -1.6(6) . . . . ?
C15 C14 P1 C8 47.3(3) . . . . ?
C15 C14 P1 C20 -63.0(3) . . . . ?
C15 C14 P1 Ni 164.6(3) . . . . ?
C15 C16 C17 C18 -0.2(7) . . . . ?
C16 C17 C18 C19 0.6(7) . . . . ?
C17 C18 C19 C14 0.3(6) . . . . ?
C19 C14 C15 C16 2.0(6) . . . . ?
C19 C14 P1 C8 -136.9(3) . . . . ?
C19 C14 P1 C20 112.9(3) . . . . ?
C19 C14 P1 Ni -19.6(3) . . . . ?
C20 C21 C22 P2 74.6(3) . . . . ?
C21 C20 P1 C8 164.2(2) . . . . ?
C21 C20 P1 C14 -85.4(2) . . . . ?
C21 C20 P1 Ni 42.9(3) . . . . ?
C21 C22 P2 C23 86.7(3) . . . . ?
C21 C22 P2 C29 -162.4(3) . . . . ?
C21 C22 P2 Ni -36.3(3) . . . . ?
C23 C24 C25 C26 1.4(6) . . . . ?
C24 C23 C28 C27 0.6(5) . . . . ?
C24 C23 P2 C22 51.0(3) . . . . ?
C24 C23 P2 C29 -55.8(3) . . . . ?
C24 C23 P2 Ni -179.1(3) . . . . ?
C24 C25 C26 C27 -0.7(6) . . . . ?
C25 C26 C27 C28 -0.1(6) . . . . ?
C26 C27 C28 C23 0.2(5) . . . . ?
C28 C23 C24 C25 -1.4(5) . . . . ?
C28 C23 P2 C22 -127.2(3) . . . . ?
C28 C23 P2 C29 126.0(2) . . . . ?
C28 C23 P2 Ni 2.7(3) . . . . ?
C29 C30 C31 C32 0.8(6) . . . . ?
C30 C29 C34 C33 1.1(5) . . . . ?
C30 C29 P2 C22 -125.6(3) . . . . ?
C30 C29 P2 C23 -17.6(3) . . . . ?
C30 C29 P2 Ni 103.6(3) . . . . ?
C30 C31 C32 C33 -1.2(6) . . . . ?
C31 C32 C33 C34 1.6(6) . . . . ?
C32 C33 C34 C29 -1.6(6) . . . . ?
C34 C29 C30 C31 -0.7(5) . . . . ?
C34 C29 P2 C22 60.1(3) . . . . ?
C34 C29 P2 C23 168.1(3) . . . . ?
C34 C29 P2 Ni -70.8(3) . . . . ?
O1 C1 C2 C3 171.8(3) . . . . ?
O1 C1 C2 C7 -5.6(4) . . . . ?
O1 C1 N Ni 174.6(2) . . . . ?
S C3 C4 C5 175.0(3) . . . . ?
S Ni N C1 12.6(3) . . . . ?
P1 C8 C9 C10 170.9(3) . . . . ?
P1 C8 C13 C12 -171.9(3) . . . . ?
P1 C14 C15 C16 177.9(3) . . . . ?
P1 C14 C19 C18 -177.4(3) . . . . ?
P1 C20 C21 C22 -77.2(3) . . . . ?
P1 Ni N C1 -159.1(3) . . . . ?
P2 C23 C24 C25 -179.5(3) . . . . ?
P2 C23 C28 C27 178.8(2) . . . . ?
P2 C29 C30 C31 -175.0(3) . . . . ?
P2 C29 C34 C33 175.7(3) . . . . ?
N C1 C2 C3 -5.2(4) . . . . ?
N C1 C2 C7 177.4(3) . . . . ?

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

data_ipds4963
_database_code_depnum_ccdc_archive 'CCDC 1884913'
loop_
_audit_author_name
_audit_author_address
'Christoph Wagner'
;University Halle
Germany
;
_audit_update_record             
;
2018-12-13 deposited with the CCDC.	2019-03-28 downloaded from the CCDC.
;
_audit_creation_date             2018-12-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H30 N2 Ni O P2 S2'
_chemical_formula_sum            'C39 H30 N2 Ni O P2 S2'
_chemical_formula_weight         727.42
_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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   10.9912(4)
_cell_length_b                   27.0617(12)
_cell_length_c                   11.4178(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.521(3)
_cell_angle_gamma                90
_cell_volume                     3358.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14236
_cell_measurement_temperature    213
_cell_measurement_theta_max      27.16
_cell_measurement_theta_min      1.50
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.771
_exptl_absorpt_coefficient_mu    0.833
_exptl_absorpt_correction_T_max  0.9456
_exptl_absorpt_correction_T_min  0.7851
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(IPDS Software; Stoe & Cie, 1999)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17246
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.505
_diffrn_ambient_temperature      213
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4776
_reflns_number_total             5910
_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       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction        'STOE X-Area'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2015b)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5910
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0292
_refine_ls_restrained_S_all      1.015
_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)+(0.0461P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0724
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25),
  C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33),
 C35(H35), C36(H36), C37(H37), C38(H38), C39(H39)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.58311(19) 0.30468(7) 0.57371(15) 0.0325(4) Uani 1 1 d . . . . .
C2 C 0.70910(19) 0.29831(7) 0.63685(16) 0.0348(4) Uani 1 1 d . . . . .
C3 C 0.8134(2) 0.32328(8) 0.61079(17) 0.0385(5) Uani 1 1 d . . . . .
C4 C 0.9281(2) 0.31200(10) 0.6784(2) 0.0527(6) Uani 1 1 d . . . . .
H4 H 1.0001 0.3277 0.6598 0.063 Uiso 1 1 calc R . . . .
C5 C 0.9383(3) 0.27896(10) 0.7703(2) 0.0564(6) Uani 1 1 d . . . . .
H5 H 1.0168 0.2718 0.8139 0.068 Uiso 1 1 calc R . . . .
C6 C 0.8340(3) 0.25583(9) 0.79992(19) 0.0520(6) Uani 1 1 d . . . . .
H6 H 0.8402 0.2338 0.8654 0.062 Uiso 1 1 calc R . . . .
C7 C 0.7223(2) 0.26520(8) 0.73340(17) 0.0410(5) Uani 1 1 d . . . . .
H7 H 0.6513 0.2489 0.7528 0.049 Uiso 1 1 calc R . . . .
C8 C 0.8137(2) 0.41334(8) 0.20019(17) 0.0372(5) Uani 1 1 d . . . . .
C9 C 0.8519(2) 0.44398(8) 0.11372(18) 0.0392(5) Uani 1 1 d . . . . .
C10 C 0.9128(2) 0.42442(9) 0.0247(2) 0.0490(6) Uani 1 1 d . . . . .
H10 H 0.9382 0.4457 -0.0333 0.059 Uiso 1 1 calc R . . . .
C11 C 0.9359(2) 0.37470(10) 0.0210(2) 0.0553(6) Uani 1 1 d . . . . .
H11 H 0.9746 0.3613 -0.0409 0.066 Uiso 1 1 calc R . . . .
C12 C 0.9026(3) 0.34447(10) 0.1077(2) 0.0588(7) Uani 1 1 d . . . . .
H12 H 0.9206 0.3102 0.1065 0.071 Uiso 1 1 calc R . . . .
C13 C 0.8434(2) 0.36327(9) 0.1963(2) 0.0519(6) Uani 1 1 d . . . . .
H13 H 0.8224 0.3417 0.2559 0.062 Uiso 1 1 calc R . . . .
C14 C 0.8296(2) 0.49630(9) 0.11448(19) 0.0499(6) Uani 1 1 d . . . . .
C15 C 0.3925(2) 0.33461(8) 0.26143(15) 0.0348(4) Uani 1 1 d . . . . .
H15A H 0.3062 0.3426 0.2290 0.042 Uiso 1 1 calc R . . . .
H15B H 0.4191 0.3062 0.2169 0.042 Uiso 1 1 calc R . . . .
C16 C 0.3920(2) 0.44075(7) 0.26040(16) 0.0355(4) Uani 1 1 d . . . . .
C17 C 0.2778(2) 0.44351(9) 0.1903(2) 0.0475(5) Uani 1 1 d . . . . .
H17 H 0.2548 0.4193 0.1309 0.057 Uiso 1 1 calc R . . . .
C18 C 0.1974(2) 0.48142(10) 0.2065(2) 0.0549(6) Uani 1 1 d . . . . .
H18 H 0.1187 0.4828 0.1592 0.066 Uiso 1 1 calc R . . . .
C19 C 0.2311(2) 0.51732(9) 0.2912(2) 0.0520(6) Uani 1 1 d . . . . .
H19 H 0.1755 0.5432 0.3026 0.062 Uiso 1 1 calc R . . . .
C20 C 0.3449(2) 0.51549(9) 0.35870(19) 0.0488(6) Uani 1 1 d . . . . .
H20 H 0.3687 0.5405 0.4158 0.059 Uiso 1 1 calc R . . . .
C21 C 0.4254(2) 0.47747(8) 0.34426(17) 0.0411(5) Uani 1 1 d . . . . .
H21 H 0.5039 0.4764 0.3919 0.049 Uiso 1 1 calc R . . . .
C22 C 0.5215(2) 0.38678(8) 0.09589(16) 0.0356(4) Uani 1 1 d . . . . .
C23 C 0.5086(2) 0.42837(8) 0.02439(18) 0.0458(5) Uani 1 1 d . . . . .
H23 H 0.4735 0.4576 0.0511 0.055 Uiso 1 1 calc R . . . .
C24 C 0.5467(3) 0.42748(10) -0.08626(19) 0.0553(6) Uani 1 1 d . . . . .
H24 H 0.5372 0.4560 -0.1351 0.066 Uiso 1 1 calc R . . . .
C25 C 0.5979(2) 0.38556(10) -0.12524(18) 0.0521(6) Uani 1 1 d . . . . .
H25 H 0.6253 0.3853 -0.2003 0.063 Uiso 1 1 calc R . . . .
C26 C 0.6096(3) 0.34411(10) -0.0557(2) 0.0554(6) Uani 1 1 d . . . . .
H26 H 0.6443 0.3149 -0.0832 0.066 Uiso 1 1 calc R . . . .
C27 C 0.5712(2) 0.34453(9) 0.05429(19) 0.0478(6) Uani 1 1 d . . . . .
H27 H 0.5791 0.3155 0.1016 0.057 Uiso 1 1 calc R . . . .
C28 C 0.31469(19) 0.36469(7) 0.48108(16) 0.0339(4) Uani 1 1 d . . . . .
C29 C 0.1927(2) 0.37179(9) 0.4323(2) 0.0471(5) Uani 1 1 d . . . . .
H29 H 0.1566 0.3516 0.3684 0.057 Uiso 1 1 calc R . . . .
C30 C 0.1234(2) 0.40818(10) 0.4763(2) 0.0572(6) Uani 1 1 d . . . . .
H30 H 0.0403 0.4133 0.4420 0.069 Uiso 1 1 calc R . . . .
C31 C 0.1757(3) 0.43695(9) 0.5703(2) 0.0566(7) Uani 1 1 d . . . . .
H31 H 0.1279 0.4617 0.6012 0.068 Uiso 1 1 calc R . . . .
C32 C 0.2961(3) 0.43002(9) 0.6191(2) 0.0515(6) Uani 1 1 d . . . . .
H32 H 0.3313 0.4499 0.6839 0.062 Uiso 1 1 calc R . . . .
C33 C 0.3666(2) 0.39436(8) 0.57480(17) 0.0404(5) Uani 1 1 d . . . . .
H33 H 0.4504 0.3901 0.6082 0.048 Uiso 1 1 calc R . . . .
C34 C 0.33443(18) 0.25986(7) 0.42174(15) 0.0315(4) Uani 1 1 d . . . . .
C35 C 0.3549(2) 0.22356(8) 0.34152(18) 0.0412(5) Uani 1 1 d . . . . .
H35 H 0.4066 0.2301 0.2837 0.049 Uiso 1 1 calc R . . . .
C36 C 0.2998(2) 0.17764(8) 0.3454(2) 0.0488(6) Uani 1 1 d . . . . .
H36 H 0.3146 0.1527 0.2905 0.059 Uiso 1 1 calc R . . . .
C37 C 0.2238(2) 0.16783(8) 0.4284(2) 0.0456(5) Uani 1 1 d . . . . .
H37 H 0.1869 0.1362 0.4314 0.055 Uiso 1 1 calc R . . . .
C38 C 0.2017(2) 0.20431(8) 0.50701(18) 0.0399(5) Uani 1 1 d . . . . .
H38 H 0.1480 0.1978 0.5632 0.048 Uiso 1 1 calc R . . . .
C39 C 0.25623(19) 0.24995(8) 0.50523(16) 0.0356(4) Uani 1 1 d . . . . .
H39 H 0.2410 0.2747 0.5603 0.043 Uiso 1 1 calc R . . . .
O O 0.49404(14) 0.28897(6) 0.61933(11) 0.0417(3) Uani 1 1 d . . . . .
N1 N 0.55687(15) 0.32584(6) 0.46254(12) 0.0314(3) Uani 1 1 d . . . . .
N2 N 0.8171(3) 0.53813(9) 0.1131(2) 0.0761(8) Uani 1 1 d . . . . .
S1 S 0.81440(5) 0.37080(2) 0.50765(5) 0.04450(14) Uani 1 1 d . . . . .
S2 S 0.73183(5) 0.43869(2) 0.30647(4) 0.03985(13) Uani 1 1 d . . . . .
P1 P 0.49200(5) 0.38814(2) 0.24800(4) 0.03186(12) Uani 1 1 d . . . . .
P2 P 0.40524(5) 0.31980(2) 0.41673(4) 0.02976(12) Uani 1 1 d . . . . .
Ni Ni 0.64450(2) 0.37579(2) 0.38743(2) 0.03076(8) 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
C1 C2 1.473(3) . ?
C1 O 1.250(2) . ?
C1 N1 1.383(2) . ?
C2 C3 1.400(3) . ?
C2 C7 1.411(3) . ?
C3 C4 1.410(3) . ?
C3 S1 1.745(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.370(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.368(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.401(3) . ?
C8 C13 1.396(3) . ?
C8 S2 1.754(2) . ?
C9 C10 1.401(3) . ?
C9 C14 1.437(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.371(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.375(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.379(3) . ?
C13 H13 0.9500 . ?
C14 N2 1.140(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 P1 1.835(2) . ?
C15 P2 1.8030(18) . ?
C16 C17 1.387(3) . ?
C16 C21 1.391(3) . ?
C16 P1 1.817(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.382(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.369(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(3) . ?
C22 C27 1.381(3) . ?
C22 P1 1.8139(18) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.370(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.369(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.383(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.387(3) . ?
C28 C33 1.391(3) . ?
C28 P2 1.795(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.384(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.380(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.371(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.380(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(3) . ?
C34 C39 1.401(3) . ?
C34 P2 1.8038(19) . ?
C35 H35 0.9500 . ?
C35 C36 1.386(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.379(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.380(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.374(3) . ?
C39 H39 0.9500 . ?
N1 P2 1.6791(17) . ?
N1 Ni 1.9327(15) . ?
S1 Ni 2.1517(6) . ?
S2 Ni 2.2218(5) . ?
P1 Ni 2.1599(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O C1 C2 119.59(17) . . ?
O C1 N1 116.97(18) . . ?
N1 C1 C2 123.40(16) . . ?
C3 C2 C1 125.40(18) . . ?
C3 C2 C7 118.7(2) . . ?
C7 C2 C1 115.89(18) . . ?
C2 C3 C4 118.2(2) . . ?
C2 C3 S1 125.88(17) . . ?
C4 C3 S1 115.78(17) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.7(2) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(2) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 120.5 . . ?
C7 C6 C5 119.1(2) . . ?
C7 C6 H6 120.5 . . ?
C2 C7 H7 119.0 . . ?
C6 C7 C2 122.1(2) . . ?
C6 C7 H7 119.0 . . ?
C9 C8 S2 119.63(16) . . ?
C13 C8 C9 117.15(18) . . ?
C13 C8 S2 123.22(16) . . ?
C8 C9 C10 120.9(2) . . ?
C8 C9 C14 120.65(18) . . ?
C10 C9 C14 118.48(19) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.3(2) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.4(2) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 119.5 . . ?
C11 C12 C13 120.9(2) . . ?
C13 C12 H12 119.5 . . ?
C8 C13 H13 119.4 . . ?
C12 C13 C8 121.3(2) . . ?
C12 C13 H13 119.4 . . ?
N2 C14 C9 176.8(3) . . ?
H15A C15 H15B 108.5 . . ?
P1 C15 H15A 110.3 . . ?
P1 C15 H15B 110.3 . . ?
P2 C15 H15A 110.3 . . ?
P2 C15 H15B 110.3 . . ?
P2 C15 P1 107.29(10) . . ?
C17 C16 C21 118.9(2) . . ?
C17 C16 P1 120.21(16) . . ?
C21 C16 P1 120.85(17) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.3(2) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.2(2) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.8(2) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.5(2) . . ?
C21 C20 H20 119.8 . . ?
C16 C21 H21 119.8 . . ?
C20 C21 C16 120.4(2) . . ?
C20 C21 H21 119.8 . . ?
C23 C22 P1 122.02(16) . . ?
C27 C22 C23 118.77(18) . . ?
C27 C22 P1 118.82(15) . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.2(2) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.3(2) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.85(19) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.3(2) . . ?
C27 C26 H26 119.8 . . ?
C22 C27 C26 120.6(2) . . ?
C22 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C29 C28 C33 119.4(2) . . ?
C29 C28 P2 119.40(16) . . ?
C33 C28 P2 121.09(17) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.2(2) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.7(3) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.3(2) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.5(2) . . ?
C33 C32 H32 119.8 . . ?
C28 C33 H33 120.1 . . ?
C32 C33 C28 119.8(2) . . ?
C32 C33 H33 120.1 . . ?
C35 C34 C39 119.39(18) . . ?
C35 C34 P2 120.27(14) . . ?
C39 C34 P2 120.33(15) . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.07(19) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.4(2) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 H37 120.3 . . ?
C36 C37 C38 119.5(2) . . ?
C38 C37 H37 120.3 . . ?
C37 C38 H38 119.5 . . ?
C39 C38 C37 120.94(19) . . ?
C39 C38 H38 119.5 . . ?
C34 C39 H39 120.2 . . ?
C38 C39 C34 119.67(19) . . ?
C38 C39 H39 120.2 . . ?
C1 N1 P2 107.93(12) . . ?
C1 N1 Ni 130.30(13) . . ?
P2 N1 Ni 117.82(9) . . ?
C3 S1 Ni 112.66(8) . . ?
C8 S2 Ni 106.60(7) . . ?
C15 P1 Ni 102.90(7) . . ?
C16 P1 C15 103.73(10) . . ?
C16 P1 Ni 118.43(7) . . ?
C22 P1 C15 104.92(9) . . ?
C22 P1 C16 106.66(9) . . ?
C22 P1 Ni 118.24(7) . . ?
C15 P2 C34 105.08(9) . . ?
C28 P2 C15 106.57(10) . . ?
C28 P2 C34 109.12(9) . . ?
N1 P2 C15 102.33(9) . . ?
N1 P2 C28 113.05(9) . . ?
N1 P2 C34 119.38(9) . . ?
N1 Ni S1 96.63(5) . . ?
N1 Ni S2 174.22(5) . . ?
N1 Ni P1 92.97(5) . . ?
S1 Ni S2 85.75(2) . . ?
S1 Ni P1 170.16(2) . . ?
P1 Ni S2 84.88(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -178.59(19) . . . . ?
C1 C2 C3 S1 6.0(3) . . . . ?
C1 C2 C7 C6 -179.92(19) . . . . ?
C1 N1 P2 C15 -166.52(13) . . . . ?
C1 N1 P2 C28 79.25(14) . . . . ?
C1 N1 P2 C34 -51.14(15) . . . . ?
C2 C1 N1 P2 173.34(15) . . . . ?
C2 C1 N1 Ni -30.1(3) . . . . ?
C2 C3 C4 C5 -2.4(3) . . . . ?
C2 C3 S1 Ni -15.5(2) . . . . ?
C3 C2 C7 C6 -1.8(3) . . . . ?
C3 C4 C5 C6 -0.6(4) . . . . ?
C4 C3 S1 Ni 169.07(15) . . . . ?
C4 C5 C6 C7 2.3(4) . . . . ?
C5 C6 C7 C2 -1.1(3) . . . . ?
C7 C2 C3 C4 3.5(3) . . . . ?
C7 C2 C3 S1 -171.86(15) . . . . ?
C8 C9 C10 C11 0.0(4) . . . . ?
C9 C8 C13 C12 -3.1(4) . . . . ?
C9 C8 S2 Ni 163.51(16) . . . . ?
C9 C10 C11 C12 -2.2(4) . . . . ?
C10 C11 C12 C13 1.7(4) . . . . ?
C11 C12 C13 C8 1.0(4) . . . . ?
C13 C8 C9 C10 2.6(3) . . . . ?
C13 C8 C9 C14 -177.3(2) . . . . ?
C13 C8 S2 Ni -16.3(2) . . . . ?
C14 C9 C10 C11 179.9(2) . . . . ?
C16 C17 C18 C19 1.2(4) . . . . ?
C17 C16 C21 C20 1.2(3) . . . . ?
C17 C16 P1 C15 -51.02(18) . . . . ?
C17 C16 P1 C22 59.46(18) . . . . ?
C17 C16 P1 Ni -164.20(14) . . . . ?
C17 C18 C19 C20 0.5(4) . . . . ?
C18 C19 C20 C21 -1.2(3) . . . . ?
C19 C20 C21 C16 0.4(3) . . . . ?
C21 C16 C17 C18 -2.0(3) . . . . ?
C21 C16 P1 C15 125.49(16) . . . . ?
C21 C16 P1 C22 -124.03(16) . . . . ?
C21 C16 P1 Ni 12.31(18) . . . . ?
C22 C23 C24 C25 -0.3(4) . . . . ?
C23 C22 C27 C26 1.3(4) . . . . ?
C23 C22 P1 C15 131.6(2) . . . . ?
C23 C22 P1 C16 21.9(2) . . . . ?
C23 C22 P1 Ni -114.52(19) . . . . ?
C23 C24 C25 C26 1.2(4) . . . . ?
C24 C25 C26 C27 -0.8(4) . . . . ?
C25 C26 C27 C22 -0.5(4) . . . . ?
C27 C22 C23 C24 -0.9(4) . . . . ?
C27 C22 P1 C15 -55.6(2) . . . . ?
C27 C22 P1 C16 -165.27(19) . . . . ?
C27 C22 P1 Ni 58.3(2) . . . . ?
C28 C29 C30 C31 -1.0(4) . . . . ?
C29 C28 C33 C32 0.8(3) . . . . ?
C29 C28 P2 C15 53.62(19) . . . . ?
C29 C28 P2 C34 -59.36(19) . . . . ?
C29 C28 P2 N1 165.25(16) . . . . ?
C29 C30 C31 C32 0.8(4) . . . . ?
C30 C31 C32 C33 0.2(4) . . . . ?
C31 C32 C33 C28 -1.0(3) . . . . ?
C33 C28 C29 C30 0.2(3) . . . . ?
C33 C28 P2 C15 -122.77(17) . . . . ?
C33 C28 P2 C34 124.25(16) . . . . ?
C33 C28 P2 N1 -11.13(19) . . . . ?
C34 C35 C36 C37 0.5(4) . . . . ?
C35 C34 C39 C38 0.5(3) . . . . ?
C35 C34 P2 C15 41.2(2) . . . . ?
C35 C34 P2 C28 155.11(17) . . . . ?
C35 C34 P2 N1 -72.76(19) . . . . ?
C35 C36 C37 C38 0.7(4) . . . . ?
C36 C37 C38 C39 -1.2(3) . . . . ?
C37 C38 C39 C34 0.6(3) . . . . ?
C39 C34 C35 C36 -1.1(3) . . . . ?
C39 C34 P2 C15 -137.50(17) . . . . ?
C39 C34 P2 C28 -23.54(19) . . . . ?
C39 C34 P2 N1 108.58(17) . . . . ?
O C1 C2 C3 -164.62(19) . . . . ?
O C1 C2 C7 13.3(3) . . . . ?
O C1 N1 P2 -4.2(2) . . . . ?
O C1 N1 Ni 152.39(15) . . . . ?
N1 C1 C2 C3 17.9(3) . . . . ?
N1 C1 C2 C7 -164.13(18) . . . . ?
S1 C3 C4 C5 173.4(2) . . . . ?
S2 C8 C9 C10 -177.26(18) . . . . ?
S2 C8 C9 C14 2.9(3) . . . . ?
S2 C8 C13 C12 176.7(2) . . . . ?
P1 C15 P2 C28 76.64(12) . . . . ?
P1 C15 P2 C34 -167.63(10) . . . . ?
P1 C15 P2 N1 -42.25(12) . . . . ?
P1 C16 C17 C18 174.60(18) . . . . ?
P1 C16 C21 C20 -175.36(16) . . . . ?
P1 C22 C23 C24 171.91(19) . . . . ?
P1 C22 C27 C26 -171.7(2) . . . . ?
P2 C15 P1 C16 -89.17(12) . . . . ?
P2 C15 P1 C22 159.08(11) . . . . ?
P2 C15 P1 Ni 34.80(11) . . . . ?
P2 C28 C29 C30 -176.26(18) . . . . ?
P2 C28 C33 C32 177.18(16) . . . . ?
P2 C34 C35 C36 -179.73(18) . . . . ?
P2 C34 C39 C38 179.18(16) . . . . ?
Ni N1 P2 C15 33.52(12) . . . . ?
Ni N1 P2 C28 -80.71(11) . . . . ?
Ni N1 P2 C34 148.90(9) . . . . ?

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

data_ipds4964
_database_code_depnum_ccdc_archive 'CCDC 1884914'
loop_
_audit_author_name
_audit_author_address
'Christoph Wagner'
;University Halle
Germany
;
_audit_update_record             
;
2018-12-13 deposited with the CCDC.	2019-03-28 downloaded from the CCDC.
;
_audit_creation_date             2018-12-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H29 N Ni O P2 S, 2(C2 H6 O)'
_chemical_formula_sum            'C37 H41 N Ni O3 P2 S'
_chemical_formula_weight         700.42
_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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.7991(6)
_cell_length_b                   14.1552(5)
_cell_length_c                   16.1484(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.068(3)
_cell_angle_gamma                90
_cell_volume                     3470.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10972
_cell_measurement_temperature    213
_cell_measurement_theta_max      27.04
_cell_measurement_theta_min      1.59
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.856
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_T_max  0.9631
_exptl_absorpt_correction_T_min  0.8438
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(IPDS Software; Stoe & Cie, 1999)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_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            31463
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.596
_diffrn_ambient_temperature      213
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4694
_reflns_number_total             6114
_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       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction        'STOE X-Area'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2015b)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         6114
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0329
_refine_ls_restrained_S_all      1.013
_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)+(0.0420P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0759
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N-H
 0.88 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C34(H34A,H34B), C36(H36A,H36B)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24),
  C25(H25), C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33)
3.c Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.49841(16) 0.35505(17) 0.28414(16) 0.0364(5) Uani 1 1 d . . . . .
C2 C 0.49269(16) 0.42731(16) 0.21655(15) 0.0336(5) Uani 1 1 d . . . . .
C3 C 0.55682(16) 0.49477(16) 0.21513(15) 0.0338(5) Uani 1 1 d . . . . .
C4 C 0.54274(18) 0.55743(19) 0.14505(16) 0.0428(6) Uani 1 1 d . . . . .
H4 H 0.5860 0.6025 0.1438 0.051 Uiso 1 1 calc R . . . .
C5 C 0.4668(2) 0.5538(2) 0.07845(17) 0.0513(7) Uani 1 1 d . . . . .
H5 H 0.4588 0.5957 0.0318 0.062 Uiso 1 1 calc R . . . .
C6 C 0.4018(2) 0.4885(2) 0.07967(18) 0.0551(8) Uani 1 1 d . . . . .
H6 H 0.3492 0.4868 0.0348 0.066 Uiso 1 1 calc R . . . .
C7 C 0.41523(18) 0.42663(19) 0.14714(17) 0.0463(7) Uani 1 1 d . . . . .
H7 H 0.3713 0.3820 0.1473 0.056 Uiso 1 1 calc R . . . .
C8 C 0.84951(15) 0.30368(16) 0.53407(15) 0.0338(5) Uani 1 1 d . . . . .
H8A H 0.8681 0.2855 0.5950 0.041 Uiso 1 1 calc R . . . .
H8B H 0.8754 0.2592 0.5015 0.041 Uiso 1 1 calc R . . . .
C9 C 0.87979(15) 0.40477(17) 0.52297(14) 0.0344(5) Uani 1 1 d . . . . .
H9A H 0.9434 0.4062 0.5301 0.041 Uiso 1 1 calc R . . . .
H9B H 0.8665 0.4468 0.5660 0.041 Uiso 1 1 calc R . . . .
C10 C 0.68788(15) 0.33210(16) 0.58444(15) 0.0314(5) Uani 1 1 d . . . . .
C11 C 0.62180(16) 0.39839(17) 0.57435(16) 0.0390(5) Uani 1 1 d . . . . .
H11 H 0.5987 0.4275 0.5205 0.047 Uiso 1 1 calc R . . . .
C12 C 0.58911(19) 0.42257(19) 0.64254(18) 0.0470(7) Uani 1 1 d . . . . .
H12 H 0.5440 0.4677 0.6348 0.056 Uiso 1 1 calc R . . . .
C13 C 0.62248(18) 0.38069(18) 0.72159(17) 0.0445(6) Uani 1 1 d . . . . .
H13 H 0.6000 0.3969 0.7678 0.053 Uiso 1 1 calc R . . . .
C14 C 0.68927(19) 0.31462(19) 0.73317(17) 0.0467(7) Uani 1 1 d . . . . .
H14 H 0.7124 0.2864 0.7874 0.056 Uiso 1 1 calc R . . . .
C15 C 0.72210(18) 0.28990(18) 0.66536(16) 0.0423(6) Uani 1 1 d . . . . .
H15 H 0.7674 0.2448 0.6734 0.051 Uiso 1 1 calc R . . . .
C16 C 0.70028(16) 0.17847(16) 0.46774(15) 0.0328(5) Uani 1 1 d . . . . .
C17 C 0.6506(2) 0.12480(19) 0.50855(19) 0.0491(7) Uani 1 1 d . . . . .
H17 H 0.6301 0.1515 0.5527 0.059 Uiso 1 1 calc R . . . .
C18 C 0.6311(2) 0.0314(2) 0.4842(2) 0.0627(9) Uani 1 1 d . . . . .
H18 H 0.5973 -0.0049 0.5121 0.075 Uiso 1 1 calc R . . . .
C19 C 0.6608(2) -0.0085(2) 0.41957(19) 0.0545(7) Uani 1 1 d . . . . .
H19 H 0.6473 -0.0718 0.4036 0.065 Uiso 1 1 calc R . . . .
C20 C 0.70979(19) 0.04405(18) 0.37853(16) 0.0448(6) Uani 1 1 d . . . . .
H20 H 0.7301 0.0169 0.3345 0.054 Uiso 1 1 calc R . . . .
C21 C 0.72930(18) 0.13729(18) 0.40219(15) 0.0394(6) Uani 1 1 d . . . . .
H21 H 0.7626 0.1733 0.3736 0.047 Uiso 1 1 calc R . . . .
C22 C 0.86950(15) 0.37648(16) 0.34318(15) 0.0325(5) Uani 1 1 d . . . . .
C23 C 0.96067(17) 0.37027(19) 0.35898(18) 0.0462(6) Uani 1 1 d . . . . .
H23 H 0.9977 0.4033 0.4056 0.055 Uiso 1 1 calc R . . . .
C24 C 0.99669(19) 0.3159(2) 0.3064(2) 0.0543(7) Uani 1 1 d . . . . .
H24 H 1.0582 0.3122 0.3173 0.065 Uiso 1 1 calc R . . . .
C25 C 0.9430(2) 0.2670(2) 0.23829(19) 0.0502(7) Uani 1 1 d . . . . .
H25 H 0.9679 0.2297 0.2029 0.060 Uiso 1 1 calc R . . . .
C26 C 0.8532(2) 0.27288(19) 0.22191(17) 0.0479(7) Uani 1 1 d . . . . .
H26 H 0.8167 0.2395 0.1752 0.058 Uiso 1 1 calc R . . . .
C27 C 0.81610(16) 0.32740(17) 0.27357(15) 0.0359(5) Uani 1 1 d . . . . .
H27 H 0.7545 0.3313 0.2616 0.043 Uiso 1 1 calc R . . . .
C28 C 0.84994(14) 0.56527(16) 0.40719(15) 0.0316(5) Uani 1 1 d . . . . .
C29 C 0.88379(16) 0.59803(18) 0.34158(15) 0.0393(6) Uani 1 1 d . . . . .
H29 H 0.8933 0.5556 0.3003 0.047 Uiso 1 1 calc R . . . .
C30 C 0.90348(19) 0.6930(2) 0.33681(17) 0.0491(7) Uani 1 1 d . . . . .
H30 H 0.9265 0.7147 0.2925 0.059 Uiso 1 1 calc R . . . .
C31 C 0.8895(2) 0.7553(2) 0.39668(18) 0.0545(8) Uani 1 1 d . . . . .
H31 H 0.9031 0.8196 0.3934 0.065 Uiso 1 1 calc R . . . .
C32 C 0.8555(2) 0.7240(2) 0.46165(19) 0.0543(7) Uani 1 1 d . . . . .
H32 H 0.8459 0.7670 0.5025 0.065 Uiso 1 1 calc R . . . .
C33 C 0.83542(18) 0.62883(18) 0.46704(17) 0.0428(6) Uani 1 1 d . . . . .
H33 H 0.8120 0.6077 0.5113 0.051 Uiso 1 1 calc R . . . .
C34 C 0.3840(3) 0.3329(3) 0.4634(3) 0.0830(11) Uani 1 1 d . . . . .
H34A H 0.3547 0.3601 0.5040 0.100 Uiso 1 1 calc R . . . .
H34B H 0.4368 0.3706 0.4662 0.100 Uiso 1 1 calc R . . . .
C35 C 0.4101(4) 0.2355(3) 0.4888(3) 0.1176(18) Uani 1 1 d . . . . .
H35A H 0.4442 0.2342 0.5488 0.176 Uiso 1 1 calc GR . . . .
H35B H 0.4454 0.2110 0.4532 0.176 Uiso 1 1 calc GR . . . .
H35C H 0.3578 0.1968 0.4813 0.176 Uiso 1 1 calc GR . . . .
C36 C 0.1565(3) 0.4728(3) 0.2449(2) 0.0701(9) Uani 1 1 d . . . . .
H36A H 0.1382 0.4141 0.2127 0.084 Uiso 1 1 calc R . . . .
H36B H 0.2065 0.4989 0.2278 0.084 Uiso 1 1 calc R . . . .
C37 C 0.0824(3) 0.5415(3) 0.2243(3) 0.0870(12) Uani 1 1 d . . . . .
H37A H 0.0672 0.5570 0.1635 0.130 Uiso 1 1 calc GR . . . .
H37B H 0.0998 0.5984 0.2581 0.130 Uiso 1 1 calc GR . . . .
H37C H 0.0316 0.5138 0.2379 0.130 Uiso 1 1 calc GR . . . .
O1 O 0.43186(12) 0.30206(14) 0.27722(13) 0.0521(5) Uani 1 1 d . . . . .
O2 O 0.32664(17) 0.3375(2) 0.37916(18) 0.0775(7) Uani 1 1 d . . . . .
H2 H 0.363(3) 0.327(4) 0.341(3) 0.127(18) Uiso 1 1 d . . . . .
O3 O 0.18184(17) 0.4536(2) 0.33378(14) 0.0727(7) Uani 1 1 d . . . . .
H3 H 0.236(3) 0.411(3) 0.348(3) 0.112(15) Uiso 1 1 d . . . . .
N N 0.57000(13) 0.34526(14) 0.34742(13) 0.0321(4) Uani 1 1 d D . . . .
H H 0.5617(17) 0.3002(15) 0.3750(15) 0.036(7) Uiso 1 1 d D . . . .
S S 0.65591(4) 0.51474(4) 0.29589(4) 0.03747(15) Uani 1 1 d . . . . .
P1 P 0.72861(4) 0.30165(4) 0.49350(4) 0.02930(13) Uani 1 1 d . . . . .
P2 P 0.81984(4) 0.44249(4) 0.41416(4) 0.02876(13) Uani 1 1 d . . . . .
Ni Ni 0.68370(2) 0.40003(2) 0.38548(2) 0.02732(8) 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
C1 C2 1.480(4) . ?
C1 O1 1.271(3) . ?
C1 N 1.305(3) . ?
C2 C3 1.397(3) . ?
C2 C7 1.412(3) . ?
C3 C4 1.406(3) . ?
C3 S 1.761(2) . ?
C4 H4 0.9400 . ?
C4 C5 1.373(4) . ?
C5 H5 0.9400 . ?
C5 C6 1.385(4) . ?
C6 H6 0.9400 . ?
C6 C7 1.368(4) . ?
C7 H7 0.9400 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 C9 1.535(3) . ?
C8 P1 1.840(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 P2 1.830(2) . ?
C10 C11 1.380(3) . ?
C10 C15 1.402(3) . ?
C10 P1 1.811(2) . ?
C11 H11 0.9400 . ?
C11 C12 1.382(4) . ?
C12 H12 0.9400 . ?
C12 C13 1.373(4) . ?
C13 H13 0.9400 . ?
C13 C14 1.383(4) . ?
C14 H14 0.9400 . ?
C14 C15 1.380(4) . ?
C15 H15 0.9400 . ?
C16 C17 1.383(4) . ?
C16 C21 1.393(3) . ?
C16 P1 1.820(2) . ?
C17 H17 0.9400 . ?
C17 C18 1.389(4) . ?
C18 H18 0.9400 . ?
C18 C19 1.379(4) . ?
C19 H19 0.9400 . ?
C19 C20 1.370(4) . ?
C20 H20 0.9400 . ?
C20 C21 1.385(4) . ?
C21 H21 0.9400 . ?
C22 C23 1.394(3) . ?
C22 C27 1.390(3) . ?
C22 P2 1.817(2) . ?
C23 H23 0.9400 . ?
C23 C24 1.380(4) . ?
C24 H24 0.9400 . ?
C24 C25 1.375(4) . ?
C25 H25 0.9400 . ?
C25 C26 1.371(4) . ?
C26 H26 0.9400 . ?
C26 C27 1.381(4) . ?
C27 H27 0.9400 . ?
C28 C29 1.392(3) . ?
C28 C33 1.385(4) . ?
C28 P2 1.813(2) . ?
C29 H29 0.9400 . ?
C29 C30 1.387(4) . ?
C30 H30 0.9400 . ?
C30 C31 1.371(4) . ?
C31 H31 0.9400 . ?
C31 C32 1.377(4) . ?
C32 H32 0.9400 . ?
C32 C33 1.392(4) . ?
C33 H33 0.9400 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 C35 1.465(6) . ?
C34 O2 1.412(5) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 C37 1.487(5) . ?
C36 O3 1.405(4) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
O2 H2 0.96(5) . ?
O3 H3 1.01(5) . ?
N H 0.808(17) . ?
N Ni 1.8960(19) . ?
S Ni 2.1378(6) . ?
P1 Ni 2.1910(6) . ?
P2 Ni 2.1566(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 117.6(2) . . ?
O1 C1 N 121.5(2) . . ?
N C1 C2 120.9(2) . . ?
C3 C2 C1 126.0(2) . . ?
C3 C2 C7 117.7(2) . . ?
C7 C2 C1 116.3(2) . . ?
C2 C3 C4 119.4(2) . . ?
C2 C3 S 126.70(18) . . ?
C4 C3 S 113.9(2) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.1(3) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.3(3) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 120.5 . . ?
C7 C6 C5 119.1(3) . . ?
C7 C6 H6 120.5 . . ?
C2 C7 H7 118.8 . . ?
C6 C7 C2 122.5(3) . . ?
C6 C7 H7 118.8 . . ?
H8A C8 H8B 108.5 . . ?
C9 C8 H8A 110.2 . . ?
C9 C8 H8B 110.2 . . ?
C9 C8 P1 107.42(15) . . ?
P1 C8 H8A 110.2 . . ?
P1 C8 H8B 110.2 . . ?
C8 C9 H9A 110.4 . . ?
C8 C9 H9B 110.4 . . ?
C8 C9 P2 106.80(15) . . ?
H9A C9 H9B 108.6 . . ?
P2 C9 H9A 110.4 . . ?
P2 C9 H9B 110.4 . . ?
C11 C10 C15 118.9(2) . . ?
C11 C10 P1 119.55(18) . . ?
C15 C10 P1 121.50(18) . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.8(2) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.1(2) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0(2) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.3(2) . . ?
C15 C14 H14 119.9 . . ?
C10 C15 H15 120.0 . . ?
C14 C15 C10 119.9(2) . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C21 118.8(2) . . ?
C17 C16 P1 123.61(19) . . ?
C21 C16 P1 117.58(18) . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 119.9(3) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.6(3) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0(3) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.8(3) . . ?
C21 C20 H20 120.1 . . ?
C16 C21 H21 119.5 . . ?
C20 C21 C16 120.9(2) . . ?
C20 C21 H21 119.5 . . ?
C23 C22 P2 121.44(19) . . ?
C27 C22 C23 118.8(2) . . ?
C27 C22 P2 119.72(18) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(3) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.3(3) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0(3) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.5(3) . . ?
C27 C26 H26 119.8 . . ?
C22 C27 H27 119.9 . . ?
C26 C27 C22 120.2(2) . . ?
C26 C27 H27 119.9 . . ?
C29 C28 P2 121.95(19) . . ?
C33 C28 C29 119.2(2) . . ?
C33 C28 P2 118.83(18) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.3(2) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.1(3) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.2(3) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.2(3) . . ?
C33 C32 H32 119.9 . . ?
C28 C33 C32 120.0(3) . . ?
C28 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
H34A C34 H34B 107.9 . . ?
C35 C34 H34A 109.3 . . ?
C35 C34 H34B 109.3 . . ?
O2 C34 H34A 109.3 . . ?
O2 C34 H34B 109.3 . . ?
O2 C34 C35 111.7(4) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
H36A C36 H36B 108.2 . . ?
C37 C36 H36A 109.7 . . ?
C37 C36 H36B 109.7 . . ?
O3 C36 H36A 109.7 . . ?
O3 C36 H36B 109.7 . . ?
O3 C36 C37 109.8(3) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 O2 H2 106(3) . . ?
C36 O3 H3 109(3) . . ?
C1 N H 106.1(19) . . ?
C1 N Ni 138.46(17) . . ?
Ni N H 115.3(19) . . ?
C3 S Ni 110.69(8) . . ?
C8 P1 Ni 110.43(8) . . ?
C10 P1 C8 105.93(11) . . ?
C10 P1 C16 107.05(11) . . ?
C10 P1 Ni 112.64(8) . . ?
C16 P1 C8 105.18(11) . . ?
C16 P1 Ni 114.96(8) . . ?
C9 P2 Ni 110.20(8) . . ?
C22 P2 C9 104.87(11) . . ?
C22 P2 Ni 107.48(8) . . ?
C28 P2 C9 105.32(11) . . ?
C28 P2 C22 106.70(11) . . ?
C28 P2 Ni 121.12(8) . . ?
N Ni S 95.31(6) . . ?
N Ni P1 93.85(6) . . ?
N Ni P2 169.35(7) . . ?
S Ni P1 169.14(3) . . ?
S Ni P2 86.53(2) . . ?
P2 Ni P1 85.54(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 178.4(2) . . . . ?
C1 C2 C3 S -4.2(4) . . . . ?
C1 C2 C7 C6 -179.0(2) . . . . ?
C1 N Ni S 9.6(3) . . . . ?
C1 N Ni P1 -176.2(3) . . . . ?
C1 N Ni P2 -89.9(4) . . . . ?
C2 C1 N Ni -0.4(4) . . . . ?
C2 C3 C4 C5 0.5(4) . . . . ?
C2 C3 S Ni 14.2(2) . . . . ?
C3 C2 C7 C6 0.4(4) . . . . ?
C3 C4 C5 C6 0.8(4) . . . . ?
C4 C3 S Ni -168.32(16) . . . . ?
C4 C5 C6 C7 -1.4(4) . . . . ?
C5 C6 C7 C2 0.8(4) . . . . ?
C7 C2 C3 C4 -1.1(3) . . . . ?
C7 C2 C3 S 176.33(19) . . . . ?
C8 C9 P2 C22 -72.58(18) . . . . ?
C8 C9 P2 C28 175.02(16) . . . . ?
C8 C9 P2 Ni 42.82(17) . . . . ?
C9 C8 P1 C10 -88.94(17) . . . . ?
C9 C8 P1 C16 157.90(16) . . . . ?
C9 C8 P1 Ni 33.31(17) . . . . ?
C10 C11 C12 C13 0.2(4) . . . . ?
C11 C10 C15 C14 0.3(4) . . . . ?
C11 C10 P1 C8 133.3(2) . . . . ?
C11 C10 P1 C16 -114.9(2) . . . . ?
C11 C10 P1 Ni 12.4(2) . . . . ?
C11 C12 C13 C14 0.4(4) . . . . ?
C12 C13 C14 C15 -0.6(4) . . . . ?
C13 C14 C15 C10 0.2(4) . . . . ?
C15 C10 C11 C12 -0.5(4) . . . . ?
C15 C10 P1 C8 -46.6(2) . . . . ?
C15 C10 P1 C16 65.2(2) . . . . ?
C15 C10 P1 Ni -167.44(18) . . . . ?
C16 C17 C18 C19 0.0(5) . . . . ?
C17 C16 C21 C20 -0.6(4) . . . . ?
C17 C16 P1 C8 116.9(2) . . . . ?
C17 C16 P1 C10 4.5(3) . . . . ?
C17 C16 P1 Ni -121.4(2) . . . . ?
C17 C18 C19 C20 -0.1(5) . . . . ?
C18 C19 C20 C21 -0.1(4) . . . . ?
C19 C20 C21 C16 0.5(4) . . . . ?
C21 C16 C17 C18 0.4(4) . . . . ?
C21 C16 P1 C8 -64.2(2) . . . . ?
C21 C16 P1 C10 -176.61(19) . . . . ?
C21 C16 P1 Ni 57.5(2) . . . . ?
C22 C23 C24 C25 -0.2(4) . . . . ?
C23 C22 C27 C26 0.7(4) . . . . ?
C23 C22 P2 C9 -47.0(2) . . . . ?
C23 C22 P2 C28 64.4(2) . . . . ?
C23 C22 P2 Ni -164.31(19) . . . . ?
C23 C24 C25 C26 0.5(4) . . . . ?
C24 C25 C26 C27 -0.1(4) . . . . ?
C25 C26 C27 C22 -0.4(4) . . . . ?
C27 C22 C23 C24 -0.3(4) . . . . ?
C27 C22 P2 C9 130.07(19) . . . . ?
C27 C22 P2 C28 -118.51(19) . . . . ?
C27 C22 P2 Ni 12.8(2) . . . . ?
C28 C29 C30 C31 -0.2(4) . . . . ?
C29 C28 C33 C32 -0.7(4) . . . . ?
C29 C28 P2 C9 126.1(2) . . . . ?
C29 C28 P2 C22 15.0(2) . . . . ?
C29 C28 P2 Ni -108.16(19) . . . . ?
C29 C30 C31 C32 -0.2(4) . . . . ?
C30 C31 C32 C33 0.2(5) . . . . ?
C31 C32 C33 C28 0.3(4) . . . . ?
C33 C28 C29 C30 0.6(4) . . . . ?
C33 C28 P2 C9 -56.5(2) . . . . ?
C33 C28 P2 C22 -167.61(19) . . . . ?
C33 C28 P2 Ni 69.2(2) . . . . ?
O1 C1 C2 C3 176.6(2) . . . . ?
O1 C1 C2 C7 -3.9(3) . . . . ?
O1 C1 N Ni 178.18(19) . . . . ?
N C1 C2 C3 -4.7(4) . . . . ?
N C1 C2 C7 174.8(2) . . . . ?
S C3 C4 C5 -177.2(2) . . . . ?
P1 C8 C9 P2 -46.03(19) . . . . ?
P1 C10 C11 C12 179.6(2) . . . . ?
P1 C10 C15 C14 -179.8(2) . . . . ?
P1 C16 C17 C18 179.3(2) . . . . ?
P1 C16 C21 C20 -179.5(2) . . . . ?
P2 C22 C23 C24 176.8(2) . . . . ?
P2 C22 C27 C26 -176.51(19) . . . . ?
P2 C28 C29 C30 177.98(19) . . . . ?
P2 C28 C33 C32 -178.1(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
