# 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_ycg-85_a
_database_code_depnum_ccdc_archive 'CCDC 1891945'
loop_
_audit_author_name
_audit_author_address
'Changguang Yao'
;KAUST
China
;
_audit_update_record             
;
2019-01-19 deposited with the CCDC.	2019-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H53 B F15 N3 Ni O P2'
_chemical_formula_weight         1068.36

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   19.7743(19)
_cell_length_b                   13.4867(13)
_cell_length_c                   20.419(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 118.011(5)
_cell_angle_gamma                90.00
_cell_volume                     4807.7(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9975
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      32.55

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2200
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8951
_exptl_absorpt_correction_T_max  0.9198
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            57032
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.89
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8462
_reflns_number_gt                7191
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0447P)²+4.0162P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8462
_refine_ls_number_parameters     628
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0960
_refine_ls_wR_factor_gt          0.0898
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.25522(14) 0.25952(19) 0.34577(14) 0.0181(5) Uani 1 1 d . . .
C1 C 0.30026(13) 0.63683(17) 0.19218(13) 0.0233(5) Uani 1 1 d . . .
C2 C 0.29955(15) 0.74230(19) 0.16263(16) 0.0316(6) Uani 1 1 d . . .
C3 C 0.22279(16) 0.78099(19) 0.11659(15) 0.0329(6) Uani 1 1 d . . .
H3 H 0.2169 0.8385 0.0893 0.040 Uiso 1 1 calc R . .
C4 C 0.16239(14) 0.73771(18) 0.11242(14) 0.0271(5) Uani 1 1 d . . .
C5 C 0.17172(14) 0.64891(17) 0.16021(13) 0.0246(5) Uani 1 1 d . . .
C6 C 0.34090(18) 0.7428(2) 0.11444(18) 0.0451(8) Uani 1 1 d . . .
H6A H 0.3906 0.7118 0.1426 0.054 Uiso 1 1 calc R . .
H6B H 0.3498 0.8113 0.1061 0.054 Uiso 1 1 calc R . .
C7 C 0.2991(2) 0.6902(3) 0.03786(19) 0.0596(10) Uani 1 1 d . . .
H7A H 0.2870 0.6234 0.0447 0.089 Uiso 1 1 calc R . .
H7B H 0.3318 0.6896 0.0149 0.089 Uiso 1 1 calc R . .
H7C H 0.2527 0.7253 0.0067 0.089 Uiso 1 1 calc R . .
C8 C 0.34259(16) 0.8109(2) 0.23351(18) 0.0430(7) Uani 1 1 d . . .
H8A H 0.3953 0.7886 0.2600 0.052 Uiso 1 1 calc R . .
H8B H 0.3434 0.8777 0.2162 0.052 Uiso 1 1 calc R . .
C9 C 0.31136(16) 0.8171(2) 0.29009(18) 0.0462(8) Uani 1 1 d . . .
H9A H 0.2584 0.8360 0.2649 0.069 Uiso 1 1 calc R . .
H9B H 0.3400 0.8656 0.3273 0.069 Uiso 1 1 calc R . .
H9C H 0.3163 0.7536 0.3131 0.069 Uiso 1 1 calc R . .
C10 C 0.08356(15) 0.7737(2) 0.06405(15) 0.0336(6) Uani 1 1 d . . .
H10A H 0.0650 0.8054 0.0952 0.040 Uiso 1 1 calc R . .
H10B H 0.0512 0.7166 0.0412 0.040 Uiso 1 1 calc R . .
C11 C 0.07320(17) 0.8471(2) 0.00206(17) 0.0423(7) Uani 1 1 d . . .
H11A H 0.1016 0.9066 0.0238 0.063 Uiso 1 1 calc R . .
H11B H 0.0199 0.8630 -0.0269 0.063 Uiso 1 1 calc R . .
H11C H 0.0917 0.8174 -0.0293 0.063 Uiso 1 1 calc R . .
C12 C 0.45000(13) 0.48405(19) 0.34135(13) 0.0237(5) Uani 1 1 d . . .
C13 C 0.43909(15) 0.5722(2) 0.38500(14) 0.0313(6) Uani 1 1 d . . .
H13A H 0.4841 0.5789 0.4321 0.047 Uiso 1 1 calc R . .
H13B H 0.3955 0.5595 0.3927 0.047 Uiso 1 1 calc R . .
H13C H 0.4309 0.6322 0.3571 0.047 Uiso 1 1 calc R . .
C14 C 0.46854(14) 0.3914(2) 0.39137(14) 0.0304(6) Uani 1 1 d . . .
H14A H 0.4781 0.3360 0.3673 0.046 Uiso 1 1 calc R . .
H14B H 0.4259 0.3766 0.4000 0.046 Uiso 1 1 calc R . .
H14C H 0.5131 0.4040 0.4379 0.046 Uiso 1 1 calc R . .
C15 C 0.51416(14) 0.5095(2) 0.32436(15) 0.0341(6) Uani 1 1 d . . .
H15A H 0.5590 0.5269 0.3694 0.051 Uiso 1 1 calc R . .
H15B H 0.4992 0.5645 0.2906 0.051 Uiso 1 1 calc R . .
H15C H 0.5252 0.4533 0.3022 0.051 Uiso 1 1 calc R . .
C16 C 0.36635(14) 0.38868(18) 0.17830(14) 0.0247(5) Uani 1 1 d . . .
C17 C 0.28634(16) 0.3627(2) 0.12098(16) 0.0398(7) Uani 1 1 d . . .
H17A H 0.2881 0.3271 0.0811 0.060 Uiso 1 1 calc R . .
H17B H 0.2571 0.4223 0.1021 0.060 Uiso 1 1 calc R . .
H17C H 0.2627 0.3220 0.1431 0.060 Uiso 1 1 calc R . .
C18 C 0.40980(18) 0.2939(2) 0.21349(18) 0.0421(7) Uani 1 1 d . . .
H18A H 0.3898 0.2650 0.2438 0.063 Uiso 1 1 calc R . .
H18B H 0.4631 0.3088 0.2436 0.063 Uiso 1 1 calc R . .
H18C H 0.4039 0.2479 0.1753 0.063 Uiso 1 1 calc R . .
C19 C 0.40198(16) 0.4415(2) 0.13493(15) 0.0346(6) Uani 1 1 d . . .
H19A H 0.4018 0.3975 0.0979 0.052 Uiso 1 1 calc R . .
H19B H 0.4537 0.4603 0.1685 0.052 Uiso 1 1 calc R . .
H19C H 0.3726 0.4997 0.1114 0.052 Uiso 1 1 calc R . .
C20 C 0.10921(15) 0.57689(18) 0.29625(15) 0.0281(6) Uani 1 1 d . . .
C21 C 0.04668(18) 0.6544(2) 0.26235(18) 0.0441(8) Uani 1 1 d . . .
H21A H 0.0419 0.6889 0.3011 0.066 Uiso 1 1 calc R . .
H21B H -0.0010 0.6227 0.2302 0.066 Uiso 1 1 calc R . .
H21C H 0.0596 0.7008 0.2343 0.066 Uiso 1 1 calc R . .
C22 C 0.08906(15) 0.49958(19) 0.33980(15) 0.0307(6) Uani 1 1 d . . .
H22A H 0.1256 0.4464 0.3550 0.046 Uiso 1 1 calc R . .
H22B H 0.0387 0.4739 0.3088 0.046 Uiso 1 1 calc R . .
H22C H 0.0904 0.5303 0.3828 0.046 Uiso 1 1 calc R . .
C23 C 0.18144(17) 0.6297(2) 0.35012(17) 0.0399(7) Uani 1 1 d . . .
H23A H 0.1936 0.6806 0.3245 0.060 Uiso 1 1 calc R . .
H23B H 0.2229 0.5830 0.3712 0.060 Uiso 1 1 calc R . .
H23C H 0.1738 0.6590 0.3890 0.060 Uiso 1 1 calc R . .
C24 C 0.05463(14) 0.4332(2) 0.15586(15) 0.0310(6) Uani 1 1 d . . .
C25 C -0.02239(16) 0.4824(3) 0.11501(19) 0.0474(8) Uani 1 1 d . . .
H25A H -0.0568 0.4397 0.0760 0.071 Uiso 1 1 calc R . .
H25B H -0.0170 0.5439 0.0941 0.071 Uiso 1 1 calc R . .
H25C H -0.0425 0.4952 0.1488 0.071 Uiso 1 1 calc R . .
C26 C 0.05133(16) 0.3403(2) 0.19825(17) 0.0376(7) Uani 1 1 d . . .
H26A H 0.0226 0.3550 0.2241 0.056 Uiso 1 1 calc R . .
H26B H 0.1024 0.3209 0.2333 0.056 Uiso 1 1 calc R . .
H26C H 0.0270 0.2872 0.1638 0.056 Uiso 1 1 calc R . .
C27 C 0.07872(16) 0.4062(2) 0.09547(15) 0.0353(6) Uani 1 1 d . . .
H27A H 0.0416 0.3618 0.0600 0.053 Uiso 1 1 calc R . .
H27B H 0.1280 0.3747 0.1185 0.053 Uiso 1 1 calc R . .
H27C H 0.0813 0.4655 0.0707 0.053 Uiso 1 1 calc R . .
C28 C 0.20529(13) 0.15784(16) 0.30810(13) 0.0192(5) Uani 1 1 d . . .
C29 C 0.16346(14) 0.13470(17) 0.23162(14) 0.0238(5) Uani 1 1 d . . .
C30 C 0.12688(14) 0.04516(19) 0.20444(15) 0.0291(6) Uani 1 1 d . . .
C31 C 0.13408(15) -0.02775(18) 0.25583(16) 0.0316(6) Uani 1 1 d . . .
C32 C 0.17678(15) -0.01105(18) 0.33279(16) 0.0290(6) Uani 1 1 d . . .
C33 C 0.21109(13) 0.07960(17) 0.35682(14) 0.0225(5) Uani 1 1 d . . .
C34 C 0.34124(13) 0.21430(16) 0.38746(13) 0.0203(5) Uani 1 1 d . . .
C35 C 0.36226(14) 0.15884(18) 0.34147(14) 0.0262(5) Uani 1 1 d . . .
C36 C 0.42899(16) 0.1096(2) 0.36687(16) 0.0338(6) Uani 1 1 d . . .
C37 C 0.47961(15) 0.1148(2) 0.44303(17) 0.0343(6) Uani 1 1 d . . .
C38 C 0.46240(14) 0.16768(19) 0.49188(15) 0.0281(6) Uani 1 1 d . . .
C39 C 0.39450(13) 0.21498(17) 0.46385(14) 0.0229(5) Uani 1 1 d . . .
C40 C 0.23387(12) 0.31421(16) 0.40718(12) 0.0181(5) Uani 1 1 d . . .
C41 C 0.27376(13) 0.39654(17) 0.44738(13) 0.0209(5) Uani 1 1 d . . .
C42 C 0.26575(14) 0.44324(18) 0.50493(14) 0.0252(5) Uani 1 1 d . . .
C43 C 0.21492(14) 0.40683(18) 0.52605(13) 0.0253(5) Uani 1 1 d . . .
C44 C 0.17174(14) 0.32748(18) 0.48705(14) 0.0244(5) Uani 1 1 d . . .
C45 C 0.18069(13) 0.28427(17) 0.42858(13) 0.0210(5) Uani 1 1 d . . .
F1 F 0.15795(8) 0.19961(10) 0.17655(7) 0.0282(3) Uani 1 1 d . . .
F2 F 0.08618(9) 0.02883(12) 0.12894(9) 0.0393(4) Uani 1 1 d . . .
F3 F 0.09918(10) -0.11588(12) 0.23104(10) 0.0476(4) Uani 1 1 d . . .
F4 F 0.18479(9) -0.08276(11) 0.38322(10) 0.0405(4) Uani 1 1 d . . .
F5 F 0.25282(8) 0.09088(10) 0.43339(8) 0.0272(3) Uani 1 1 d . . .
F6 F 0.31522(8) 0.15006(11) 0.26532(8) 0.0318(3) Uani 1 1 d . . .
F7 F 0.44364(10) 0.05799(14) 0.31748(10) 0.0501(5) Uani 1 1 d . . .
F8 F 0.54547(9) 0.06773(13) 0.47025(10) 0.0483(5) Uani 1 1 d . . .
F9 F 0.51168(8) 0.17280(12) 0.56682(9) 0.0383(4) Uani 1 1 d . . .
F10 F 0.38279(8) 0.26354(10) 0.51710(8) 0.0278(3) Uani 1 1 d . . .
F11 F 0.32647(8) 0.43472(10) 0.43118(8) 0.0270(3) Uani 1 1 d . . .
F12 F 0.30636(8) 0.52349(11) 0.54034(9) 0.0359(4) Uani 1 1 d . . .
F13 F 0.20680(9) 0.45086(12) 0.58275(8) 0.0372(4) Uani 1 1 d . . .
F14 F 0.11962(9) 0.29326(12) 0.50461(9) 0.0367(4) Uani 1 1 d . . .
F15 F 0.13237(8) 0.21047(10) 0.39121(8) 0.0286(3) Uani 1 1 d . . .
N1 N 0.24016(11) 0.60022(14) 0.19834(11) 0.0204(4) Uani 1 1 d . . .
N2 N 0.36028(11) 0.58706(15) 0.21398(11) 0.0247(4) Uani 1 1 d . . .
N3 N 0.11331(11) 0.61770(15) 0.16327(12) 0.0273(5) Uani 1 1 d . . .
Ni1 Ni 0.246725(15) 0.47594(2) 0.248560(15) 0.01622(8) Uani 1 1 d . . .
O1 O 0.24691(9) 0.33590(11) 0.28453(9) 0.0193(3) Uani 1 1 d . . .
H1 H 0.2369 0.2966 0.2435 0.023 Uiso 1 1 calc R . .
P1 P 0.36032(3) 0.47382(4) 0.25059(3) 0.01818(13) Uani 1 1 d . . .
P2 P 0.12836(3) 0.51994(5) 0.22094(3) 0.02124(14) 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
B1 O1 1.568(3) . ?
B1 C34 1.622(3) . ?
B1 C28 1.653(3) . ?
B1 C40 1.671(3) . ?
C1 N2 1.250(3) . ?
C1 N1 1.346(3) . ?
C1 C2 1.543(3) . ?
C2 C3 1.456(4) . ?
C2 C6 1.547(4) . ?
C2 C8 1.587(4) . ?
C3 C4 1.296(4) . ?
C3 H3 0.9300 . ?
C4 C10 1.482(3) . ?
C4 C5 1.500(3) . ?
C5 N3 1.258(3) . ?
C5 N1 1.371(3) . ?
C6 C7 1.555(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.547(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.543(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C15 1.504(3) . ?
C12 C14 1.545(3) . ?
C12 C13 1.560(4) . ?
C12 P1 1.874(2) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.502(3) . ?
C16 C18 1.520(4) . ?
C16 C19 1.541(3) . ?
C16 P1 1.918(2) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C23 1.510(4) . ?
C20 C21 1.516(4) . ?
C20 C22 1.539(3) . ?
C20 P2 1.909(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.504(4) . ?
C24 C26 1.541(4) . ?
C24 C27 1.559(4) . ?
C24 P2 1.855(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.417(3) . ?
C28 C33 1.417(3) . ?
C29 C30 1.383(3) . ?
C29 F1 1.388(3) . ?
C30 F2 1.381(3) . ?
C30 C31 1.396(4) . ?
C31 F3 1.348(3) . ?
C31 C32 1.410(4) . ?
C32 F4 1.367(3) . ?
C32 C33 1.372(3) . ?
C33 F5 1.392(3) . ?
C34 C35 1.407(3) . ?
C34 C39 1.414(3) . ?
C35 C36 1.345(4) . ?
C35 F6 1.392(3) . ?
C36 F7 1.364(3) . ?
C36 C37 1.401(4) . ?
C37 F8 1.315(3) . ?
C37 C38 1.392(4) . ?
C38 C39 1.347(3) . ?
C38 F9 1.377(3) . ?
C39 F10 1.379(3) . ?
C40 C45 1.375(3) . ?
C40 C41 1.386(3) . ?
C41 F11 1.336(3) . ?
C41 C42 1.406(3) . ?
C42 F12 1.339(3) . ?
C42 C43 1.358(4) . ?
C43 C44 1.368(4) . ?
C43 F13 1.376(3) . ?
C44 F14 1.323(3) . ?
C44 C45 1.412(3) . ?
C45 F15 1.342(3) . ?
N1 Ni1 1.9373(19) . ?
N2 P1 1.700(2) . ?
N3 P2 1.698(2) . ?
Ni1 O1 2.0258(15) . ?
Ni1 P2 2.2156(7) . ?
Ni1 P1 2.2272(7) . ?
O1 H1 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 B1 C34 110.92(18) . . ?
O1 B1 C28 110.97(18) . . ?
C34 B1 C28 100.50(17) . . ?
O1 B1 C40 109.86(17) . . ?
C34 B1 C40 110.15(19) . . ?
C28 B1 C40 114.14(18) . . ?
N2 C1 N1 120.2(2) . . ?
N2 C1 C2 117.9(2) . . ?
N1 C1 C2 121.9(2) . . ?
C3 C2 C1 113.5(2) . . ?
C3 C2 C6 106.8(2) . . ?
C1 C2 C6 110.0(2) . . ?
C3 C2 C8 109.3(2) . . ?
C1 C2 C8 106.2(2) . . ?
C6 C2 C8 111.1(2) . . ?
C4 C3 C2 122.0(2) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C3 C4 C10 123.0(2) . . ?
C3 C4 C5 119.3(2) . . ?
C10 C4 C5 117.7(2) . . ?
N3 C5 N1 119.7(2) . . ?
N3 C5 C4 117.6(2) . . ?
N1 C5 C4 122.6(2) . . ?
C2 C6 C7 116.6(3) . . ?
C2 C6 H6A 108.1 . . ?
C7 C6 H6A 108.1 . . ?
C2 C6 H6B 108.1 . . ?
C7 C6 H6B 108.1 . . ?
H6A C6 H6B 107.3 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C2 118.8(2) . . ?
C9 C8 H8A 107.6 . . ?
C2 C8 H8A 107.6 . . ?
C9 C8 H8B 107.6 . . ?
C2 C8 H8B 107.6 . . ?
H8A C8 H8B 107.1 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 C11 116.8(2) . . ?
C4 C10 H10A 108.1 . . ?
C11 C10 H10A 108.1 . . ?
C4 C10 H10B 108.1 . . ?
C11 C10 H10B 108.1 . . ?
H10A C10 H10B 107.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C15 C12 C14 111.9(2) . . ?
C15 C12 C13 108.4(2) . . ?
C14 C12 C13 107.0(2) . . ?
C15 C12 P1 107.32(17) . . ?
C14 C12 P1 114.50(17) . . ?
C13 C12 P1 107.49(16) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C18 109.1(2) . . ?
C17 C16 C19 105.0(2) . . ?
C18 C16 C19 110.6(2) . . ?
C17 C16 P1 108.42(17) . . ?
C18 C16 P1 111.45(18) . . ?
C19 C16 P1 112.08(17) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C23 C20 C21 107.3(2) . . ?
C23 C20 C22 108.2(2) . . ?
C21 C20 C22 110.7(2) . . ?
C23 C20 P2 107.38(17) . . ?
C21 C20 P2 109.72(19) . . ?
C22 C20 P2 113.32(17) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C26 111.8(2) . . ?
C25 C24 C27 105.7(2) . . ?
C26 C24 C27 111.3(2) . . ?
C25 C24 P2 111.7(2) . . ?
C26 C24 P2 109.67(19) . . ?
C27 C24 P2 106.54(17) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 115.0(2) . . ?
C29 C28 B1 127.4(2) . . ?
C33 C28 B1 117.2(2) . . ?
C30 C29 F1 113.5(2) . . ?
C30 C29 C28 124.0(2) . . ?
F1 C29 C28 122.5(2) . . ?
F2 C30 C29 120.5(2) . . ?
F2 C30 C31 121.8(2) . . ?
C29 C30 C31 117.6(2) . . ?
F3 C31 C30 119.0(3) . . ?
F3 C31 C32 119.5(2) . . ?
C30 C31 C32 121.5(2) . . ?
F4 C32 C33 119.9(2) . . ?
F4 C32 C31 121.6(2) . . ?
C33 C32 C31 118.5(2) . . ?
C32 C33 F5 115.6(2) . . ?
C32 C33 C28 123.3(2) . . ?
F5 C33 C28 121.1(2) . . ?
C35 C34 C39 116.0(2) . . ?
C35 C34 B1 114.5(2) . . ?
C39 C34 B1 129.1(2) . . ?
C36 C35 F6 114.1(2) . . ?
C36 C35 C34 123.3(2) . . ?
F6 C35 C34 122.6(2) . . ?
C35 C36 F7 118.5(3) . . ?
C35 C36 C37 117.6(2) . . ?
F7 C36 C37 123.9(2) . . ?
F8 C37 C38 118.1(3) . . ?
F8 C37 C36 119.6(2) . . ?
C38 C37 C36 122.2(2) . . ?
C39 C38 F9 119.5(2) . . ?
C39 C38 C37 117.9(2) . . ?
F9 C38 C37 122.6(2) . . ?
C38 C39 F10 113.1(2) . . ?
C38 C39 C34 122.9(2) . . ?
F10 C39 C34 124.0(2) . . ?
C45 C40 C41 110.8(2) . . ?
C45 C40 B1 127.5(2) . . ?
C41 C40 B1 121.60(19) . . ?
F11 C41 C40 117.1(2) . . ?
F11 C41 C42 116.2(2) . . ?
C40 C41 C42 126.7(2) . . ?
F12 C42 C43 117.8(2) . . ?
F12 C42 C41 122.6(2) . . ?
C43 C42 C41 119.6(2) . . ?
C42 C43 C44 116.8(2) . . ?
C42 C43 F13 120.5(2) . . ?
C44 C43 F13 122.7(2) . . ?
F14 C44 C43 117.9(2) . . ?
F14 C44 C45 120.5(2) . . ?
C43 C44 C45 121.6(2) . . ?
F15 C45 C40 118.9(2) . . ?
F15 C45 C44 116.6(2) . . ?
C40 C45 C44 124.4(2) . . ?
C1 N1 C5 116.8(2) . . ?
C1 N1 Ni1 121.61(16) . . ?
C5 N1 Ni1 121.19(15) . . ?
C1 N2 P1 116.32(17) . . ?
C5 N3 P2 115.35(17) . . ?
N1 Ni1 O1 170.69(7) . . ?
N1 Ni1 P2 80.41(6) . . ?
O1 Ni1 P2 99.43(5) . . ?
N1 Ni1 P1 80.63(6) . . ?
O1 Ni1 P1 98.70(5) . . ?
P2 Ni1 P1 160.70(3) . . ?
B1 O1 Ni1 152.04(14) . . ?
B1 O1 H1 104.0 . . ?
Ni1 O1 H1 104.0 . . ?
N2 P1 C12 99.99(10) . . ?
N2 P1 C16 100.77(11) . . ?
C12 P1 C16 115.67(11) . . ?
N2 P1 Ni1 100.85(7) . . ?
C12 P1 Ni1 119.68(8) . . ?
C16 P1 Ni1 114.85(7) . . ?
N3 P2 C24 99.80(12) . . ?
N3 P2 C20 102.11(11) . . ?
C24 P2 C20 116.38(12) . . ?
N3 P2 Ni1 101.80(7) . . ?
C24 P2 Ni1 113.22(9) . . ?
C20 P2 Ni1 119.22(9) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.054
####################################################################### 
# 
# 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_ycg-51
_database_code_depnum_ccdc_archive 'CCDC 1891947'
loop_
_audit_author_name
_audit_author_address
'Changguang Yao'
;KAUST
China
;
_audit_update_record             
;
2019-01-19 deposited with the CCDC.	2019-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H52 F3 N3 Ni O3 P2 S'
_chemical_formula_weight         688.44

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic'
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.583(3)
_cell_length_b                   17.582(6)
_cell_length_c                   23.182(8)
_cell_angle_alpha                97.043(11)
_cell_angle_beta                 90.899(11)
_cell_angle_gamma                91.220(11)
_cell_volume                     3471(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9023
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      36.09

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1464
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8630
_exptl_absorpt_correction_T_max  0.8946
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            195952
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_av_sigmaI/netI    0.0513
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.37
_diffrn_reflns_theta_max         36.41
_reflns_number_total             33672
_reflns_number_gt                26975
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0514P)²+1.0999P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         33672
_refine_ls_number_parameters     769
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.1198
_refine_ls_wR_factor_gt          0.1102
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.09348(13) 0.69675(6) 0.96596(5) 0.01906(17) Uani 1 1 d . . .
C2 C 0.14142(15) 0.70145(7) 1.02994(5) 0.02226(19) Uani 1 1 d . . .
C3 C 0.24056(16) 0.77048(8) 1.04999(5) 0.0262(2) Uani 1 1 d . . .
H3 H 0.2806 0.7758 1.0887 0.031 Uiso 1 1 calc R . .
C4 C 0.27685(15) 0.82525(7) 1.01727(5) 0.0240(2) Uani 1 1 d . . .
C5 C 0.21302(13) 0.82002(6) 0.95732(5) 0.02043(18) Uani 1 1 d . . .
C6 C 0.23239(17) 0.62851(8) 1.03917(6) 0.0281(2) Uani 1 1 d . . .
H6A H 0.2582 0.6300 1.0811 0.034 Uiso 1 1 calc R . .
H6B H 0.1637 0.5830 1.0279 0.034 Uiso 1 1 calc R . .
C7 C 0.38232(19) 0.61892(10) 1.00506(7) 0.0368(3) Uani 1 1 d . . .
H7A H 0.3577 0.6143 0.9633 0.055 Uiso 1 1 calc R . .
H7B H 0.4343 0.5726 1.0141 0.055 Uiso 1 1 calc R . .
H7C H 0.4514 0.6637 1.0158 0.055 Uiso 1 1 calc R . .
C8 C -0.00801(16) 0.70273(8) 1.06678(6) 0.0273(2) Uani 1 1 d . . .
H8A H -0.0722 0.6562 1.0536 0.033 Uiso 1 1 calc R . .
H8B H 0.0226 0.7005 1.1079 0.033 Uiso 1 1 calc R . .
C9 C -0.10734(19) 0.77297(9) 1.06354(7) 0.0356(3) Uani 1 1 d . . .
H9A H -0.0473 0.8192 1.0790 0.053 Uiso 1 1 calc R . .
H9B H -0.2012 0.7687 1.0866 0.053 Uiso 1 1 calc R . .
H9C H -0.1374 0.7762 1.0230 0.053 Uiso 1 1 calc R . .
C10 C 0.38113(17) 0.89333(8) 1.03874(6) 0.0303(2) Uani 1 1 d . . .
H10A H 0.3907 0.8975 1.0816 0.036 Uiso 1 1 calc R . .
H10B H 0.3322 0.9406 1.0287 0.036 Uiso 1 1 calc R . .
C11 C 0.54306(19) 0.88787(12) 1.01306(9) 0.0449(4) Uani 1 1 d . . .
H11A H 0.5935 0.8421 1.0239 0.067 Uiso 1 1 calc R . .
H11B H 0.6055 0.9335 1.0281 0.067 Uiso 1 1 calc R . .
H11C H 0.5346 0.8845 0.9706 0.067 Uiso 1 1 calc R . .
C12 C -0.24634(14) 0.61878(7) 0.87248(5) 0.0240(2) Uani 1 1 d . . .
C13 C -0.30730(18) 0.69043(9) 0.90909(8) 0.0364(3) Uani 1 1 d . . .
H13A H -0.4214 0.6876 0.9097 0.055 Uiso 1 1 calc R . .
H13B H -0.2738 0.7363 0.8921 0.055 Uiso 1 1 calc R . .
H13C H -0.2655 0.6931 0.9489 0.055 Uiso 1 1 calc R . .
C14 C -0.31398(18) 0.61528(11) 0.81069(7) 0.0389(3) Uani 1 1 d . . .
H14A H -0.2769 0.5695 0.7870 0.058 Uiso 1 1 calc R . .
H14B H -0.2803 0.6611 0.7937 0.058 Uiso 1 1 calc R . .
H14C H -0.4280 0.6130 0.8119 0.058 Uiso 1 1 calc R . .
C15 C -0.29686(17) 0.54748(8) 0.89974(7) 0.0338(3) Uani 1 1 d . . .
H15A H -0.4107 0.5455 0.9023 0.051 Uiso 1 1 calc R . .
H15B H -0.2504 0.5497 0.9388 0.051 Uiso 1 1 calc R . .
H15C H -0.2619 0.5015 0.8756 0.051 Uiso 1 1 calc R . .
C16 C 0.07649(15) 0.54395(7) 0.84159(6) 0.0254(2) Uani 1 1 d . . .
C17 C 0.23582(17) 0.57433(9) 0.82408(7) 0.0346(3) Uani 1 1 d . . .
H17A H 0.3038 0.5311 0.8128 0.052 Uiso 1 1 calc R . .
H17B H 0.2833 0.6074 0.8571 0.052 Uiso 1 1 calc R . .
H17C H 0.2220 0.6038 0.7912 0.052 Uiso 1 1 calc R . .
C18 C -0.0048(2) 0.49941(9) 0.78834(7) 0.0379(3) Uani 1 1 d . . .
H18A H 0.0629 0.4586 0.7715 0.057 Uiso 1 1 calc R . .
H18B H -0.0262 0.5343 0.7594 0.057 Uiso 1 1 calc R . .
H18C H -0.1030 0.4768 0.7999 0.057 Uiso 1 1 calc R . .
C19 C 0.1018(2) 0.48956(8) 0.88765(7) 0.0368(3) Uani 1 1 d . . .
H19A H 0.0005 0.4725 0.9010 0.055 Uiso 1 1 calc R . .
H19B H 0.1614 0.5164 0.9207 0.055 Uiso 1 1 calc R . .
H19C H 0.1595 0.4450 0.8707 0.055 Uiso 1 1 calc R . .
C20 C -0.01347(16) 0.93804(7) 0.87200(7) 0.0288(2) Uani 1 1 d . . .
C21 C -0.1078(2) 0.91682(10) 0.92371(9) 0.0426(4) Uani 1 1 d . . .
H21A H -0.0426 0.9250 0.9591 0.064 Uiso 1 1 calc R . .
H21B H -0.1414 0.8628 0.9164 0.064 Uiso 1 1 calc R . .
H21C H -0.1994 0.9491 0.9286 0.064 Uiso 1 1 calc R . .
C22 C 0.0445(2) 1.02095(8) 0.88588(9) 0.0422(4) Uani 1 1 d . . .
H22A H 0.0949 1.0373 0.8517 0.063 Uiso 1 1 calc R . .
H22B H 0.1198 1.0249 0.9184 0.063 Uiso 1 1 calc R . .
H22C H -0.0438 1.0539 0.8965 0.063 Uiso 1 1 calc R . .
C23 C -0.1212(2) 0.92926(10) 0.81794(9) 0.0432(4) Uani 1 1 d . . .
H23A H -0.2095 0.9635 0.8248 0.065 Uiso 1 1 calc R . .
H23B H -0.1598 0.8761 0.8101 0.065 Uiso 1 1 calc R . .
H23C H -0.0630 0.9427 0.7844 0.065 Uiso 1 1 calc R . .
C24 C 0.30602(16) 0.89410(8) 0.81486(6) 0.0296(2) Uani 1 1 d . . .
C25 C 0.40806(19) 0.96125(10) 0.84409(8) 0.0407(3) Uani 1 1 d . . .
H25A H 0.4955 0.9704 0.8189 0.061 Uiso 1 1 calc R . .
H25B H 0.4482 0.9487 0.8815 0.061 Uiso 1 1 calc R . .
H25C H 0.3456 1.0074 0.8505 0.061 Uiso 1 1 calc R . .
C26 C 0.2421(2) 0.91365(11) 0.75656(7) 0.0414(4) Uani 1 1 d . . .
H26A H 0.3280 0.9165 0.7295 0.062 Uiso 1 1 calc R . .
H26B H 0.1907 0.9632 0.7625 0.062 Uiso 1 1 calc R . .
H26C H 0.1666 0.8738 0.7404 0.062 Uiso 1 1 calc R . .
C27 C 0.4062(2) 0.82235(11) 0.80493(9) 0.0434(4) Uani 1 1 d . . .
H27A H 0.3444 0.7800 0.7838 0.065 Uiso 1 1 calc R . .
H27B H 0.4407 0.8080 0.8425 0.065 Uiso 1 1 calc R . .
H27C H 0.4973 0.8333 0.7821 0.065 Uiso 1 1 calc R . .
C28 C -0.1559(3) 0.75805(13) 0.68020(7) 0.0478(4) Uani 1 1 d . . .
C29 C 0.63377(14) 0.29112(7) 0.52810(5) 0.02121(18) Uani 1 1 d . . .
C30 C 0.67700(17) 0.26958(8) 0.46476(5) 0.0276(2) Uani 1 1 d . . .
C31 C 0.78632(19) 0.20463(8) 0.45655(6) 0.0320(3) Uani 1 1 d . . .
H31 H 0.8299 0.1924 0.4192 0.038 Uiso 1 1 calc R . .
C32 C 0.82699(18) 0.16258(8) 0.49802(6) 0.0316(3) Uani 1 1 d . . .
C33 C 0.76380(15) 0.18082(7) 0.55696(5) 0.0255(2) Uani 1 1 d . . .
C34 C 0.74948(19) 0.33992(9) 0.44076(6) 0.0337(3) Uani 1 1 d . . .
H34A H 0.7682 0.3265 0.3987 0.040 Uiso 1 1 calc R . .
H34B H 0.6740 0.3819 0.4450 0.040 Uiso 1 1 calc R . .
C35 C 0.9024(2) 0.36860(11) 0.47102(9) 0.0442(4) Uani 1 1 d . . .
H35A H 0.8839 0.3849 0.5122 0.066 Uiso 1 1 calc R . .
H35B H 0.9439 0.4121 0.4529 0.066 Uiso 1 1 calc R . .
H35C H 0.9777 0.3272 0.4674 0.066 Uiso 1 1 calc R . .
C36 C 0.5244(2) 0.24544(10) 0.42946(7) 0.0408(4) Uani 1 1 d . . .
H36A H 0.4525 0.2890 0.4338 0.049 Uiso 1 1 calc R . .
H36B H 0.5499 0.2349 0.3878 0.049 Uiso 1 1 calc R . .
C37 C 0.4406(3) 0.17535(12) 0.44757(10) 0.0544(5) Uani 1 1 d . . .
H37A H 0.5087 0.1311 0.4416 0.082 Uiso 1 1 calc R . .
H37B H 0.3450 0.1646 0.4241 0.082 Uiso 1 1 calc R . .
H37C H 0.4141 0.1851 0.4887 0.082 Uiso 1 1 calc R . .
C38 C 0.9324(2) 0.09462(10) 0.48858(8) 0.0445(4) Uani 1 1 d . . .
H38A H 1.0250 0.1051 0.5146 0.053 Uiso 1 1 calc R . .
H38B H 0.8764 0.0494 0.5004 0.053 Uiso 1 1 calc R . .
C39 C 0.9872(3) 0.07449(13) 0.42756(10) 0.0624(6) Uani 1 1 d . . .
H39A H 0.8970 0.0619 0.4014 0.094 Uiso 1 1 calc R . .
H39B H 1.0550 0.0302 0.4260 0.094 Uiso 1 1 calc R . .
H39C H 1.0454 0.1182 0.4154 0.094 Uiso 1 1 calc R . .
C40 C 0.29303(14) 0.37937(7) 0.60773(5) 0.0245(2) Uani 1 1 d . . .
C41 C 0.23406(18) 0.30016(9) 0.58003(7) 0.0363(3) Uani 1 1 d . . .
H41A H 0.1199 0.2990 0.5784 0.055 Uiso 1 1 calc R . .
H41B H 0.2704 0.2610 0.6034 0.055 Uiso 1 1 calc R . .
H41C H 0.2742 0.2898 0.5406 0.055 Uiso 1 1 calc R . .
C42 C 0.22592(18) 0.39523(10) 0.66894(7) 0.0355(3) Uani 1 1 d . . .
H42A H 0.2623 0.4459 0.6871 0.053 Uiso 1 1 calc R . .
H42B H 0.2608 0.3561 0.6926 0.053 Uiso 1 1 calc R . .
H42C H 0.1118 0.3939 0.6662 0.053 Uiso 1 1 calc R . .
C43 C 0.23825(18) 0.43959(10) 0.57010(7) 0.0367(3) Uani 1 1 d . . .
H43A H 0.1243 0.4373 0.5667 0.055 Uiso 1 1 calc R . .
H43B H 0.2829 0.4294 0.5313 0.055 Uiso 1 1 calc R . .
H43C H 0.2725 0.4907 0.5881 0.055 Uiso 1 1 calc R . .
C44 C 0.61022(16) 0.47041(7) 0.62853(5) 0.0251(2) Uani 1 1 d . . .
C45 C 0.77247(18) 0.45209(9) 0.65170(7) 0.0366(3) Uani 1 1 d . . .
H45A H 0.8364 0.4993 0.6584 0.055 Uiso 1 1 calc R . .
H45B H 0.8226 0.4152 0.6231 0.055 Uiso 1 1 calc R . .
H45C H 0.7616 0.4301 0.6883 0.055 Uiso 1 1 calc R . .
C46 C 0.5281(2) 0.52552(8) 0.67417(6) 0.0359(3) Uani 1 1 d . . .
H46A H 0.5095 0.5001 0.7089 0.054 Uiso 1 1 calc R . .
H46B H 0.4283 0.5401 0.6581 0.054 Uiso 1 1 calc R . .
H46C H 0.5940 0.5715 0.6847 0.054 Uiso 1 1 calc R . .
C47 C 0.63172(19) 0.51068(8) 0.57371(6) 0.0312(3) Uani 1 1 d . . .
H47A H 0.6909 0.5589 0.5839 0.047 Uiso 1 1 calc R . .
H47B H 0.5294 0.5215 0.5576 0.047 Uiso 1 1 calc R . .
H47C H 0.6886 0.4773 0.5447 0.047 Uiso 1 1 calc R . .
C48 C 0.55957(18) 0.08199(8) 0.66382(7) 0.0341(3) Uani 1 1 d . . .
C49 C 0.4618(3) 0.07744(13) 0.60713(11) 0.0563(5) Uani 1 1 d . . .
H49A H 0.5275 0.0607 0.5740 0.084 Uiso 1 1 calc R . .
H49B H 0.4209 0.1281 0.6029 0.084 Uiso 1 1 calc R . .
H49C H 0.3750 0.0407 0.6085 0.084 Uiso 1 1 calc R . .
C50 C 0.6311(2) 0.00370(9) 0.66795(9) 0.0450(4) Uani 1 1 d . . .
H50A H 0.6831 0.0041 0.7059 0.068 Uiso 1 1 calc R . .
H50B H 0.7072 -0.0070 0.6371 0.068 Uiso 1 1 calc R . .
H50C H 0.5486 -0.0361 0.6635 0.068 Uiso 1 1 calc R . .
C51 C 0.4536(2) 0.10381(10) 0.71557(10) 0.0485(5) Uani 1 1 d . . .
H51A H 0.3703 0.0649 0.7158 0.073 Uiso 1 1 calc R . .
H51B H 0.4078 0.1537 0.7122 0.073 Uiso 1 1 calc R . .
H51C H 0.5149 0.1068 0.7518 0.073 Uiso 1 1 calc R . .
C52 C 0.87438(16) 0.15903(9) 0.71204(6) 0.0311(3) Uani 1 1 d . . .
C53 C 0.9868(2) 0.09352(12) 0.69413(9) 0.0463(4) Uani 1 1 d . . .
H53A H 1.0199 0.0959 0.6541 0.069 Uiso 1 1 calc R . .
H53B H 0.9338 0.0442 0.6966 0.069 Uiso 1 1 calc R . .
H53C H 1.0783 0.0988 0.7203 0.069 Uiso 1 1 calc R . .
C54 C 0.8206(2) 0.15513(11) 0.77435(7) 0.0425(4) Uani 1 1 d . . .
H54A H 0.9100 0.1645 0.8013 0.064 Uiso 1 1 calc R . .
H54B H 0.7749 0.1042 0.7773 0.064 Uiso 1 1 calc R . .
H54C H 0.7424 0.1942 0.7843 0.064 Uiso 1 1 calc R . .
C55 C 0.9612(2) 0.23584(11) 0.70899(9) 0.0438(4) Uani 1 1 d . . .
H55A H 1.0559 0.2383 0.7334 0.066 Uiso 1 1 calc R . .
H55B H 0.8936 0.2781 0.7230 0.066 Uiso 1 1 calc R . .
H55C H 0.9893 0.2400 0.6687 0.066 Uiso 1 1 calc R . .
C56 C 0.41688(19) 0.30148(10) 0.82656(6) 0.0352(3) Uani 1 1 d . . .
F1 F -0.1400(2) 0.83324(9) 0.68646(6) 0.0842(5) Uani 1 1 d . . .
F2 F -0.15306(19) 0.73389(10) 0.62382(5) 0.0686(4) Uani 1 1 d . . .
F3 F -0.29507(17) 0.74105(13) 0.69947(7) 0.0829(5) Uani 1 1 d . . .
F4 F 0.45921(17) 0.23148(7) 0.83591(5) 0.0568(3) Uani 1 1 d . . .
F5 F 0.41363(14) 0.34399(8) 0.87761(4) 0.0511(3) Uani 1 1 d . . .
F6 F 0.27403(13) 0.29708(10) 0.80461(5) 0.0613(4) Uani 1 1 d . . .
N1 N 0.13016(11) 0.75458(5) 0.93269(4) 0.01873(15) Uani 1 1 d . . .
N2 N 0.01570(12) 0.63591(6) 0.94463(4) 0.02123(16) Uani 1 1 d . . .
N3 N 0.23532(13) 0.87840(6) 0.92892(5) 0.02464(18) Uani 1 1 d . . .
N4 N 0.67570(12) 0.24637(6) 0.57085(4) 0.02155(17) Uani 1 1 d . . .
N5 N 0.55272(13) 0.35219(6) 0.53946(4) 0.02229(17) Uani 1 1 d . . .
N6 N 0.79242(15) 0.13432(7) 0.59499(5) 0.0289(2) Uani 1 1 d . . .
Ni1 Ni 0.055880(17) 0.747178(8) 0.855078(6) 0.01756(3) Uani 1 1 d . . .
Ni2 Ni 0.605005(18) 0.272123(8) 0.647372(6) 0.01921(3) Uani 1 1 d . . .
O1 O -0.03131(13) 0.74611(6) 0.77834(4) 0.0319(2) Uani 1 1 d . . .
O2 O 0.13956(17) 0.74150(10) 0.69544(6) 0.0563(4) Uani 1 1 d . . .
O3 O -0.0360(2) 0.63399(8) 0.70545(6) 0.0579(4) Uani 1 1 d . . .
O4 O 0.52722(13) 0.29046(6) 0.72500(4) 0.0312(2) Uani 1 1 d . . .
O5 O 0.70267(15) 0.33765(9) 0.80553(5) 0.0451(3) Uani 1 1 d . . .
O6 O 0.4956(2) 0.41836(7) 0.77661(6) 0.0523(4) Uani 1 1 d . . .
P1 P -0.03014(3) 0.631406(16) 0.873307(12) 0.01855(5) Uani 1 1 d . . .
P2 P 0.14701(4) 0.867429(17) 0.862919(13) 0.02066(5) Uani 1 1 d . . .
P3 P 0.50957(4) 0.374469(16) 0.610259(12) 0.01936(5) Uani 1 1 d . . .
P4 P 0.70793(4) 0.159834(18) 0.659365(14) 0.02275(6) Uani 1 1 d . . .
S1 S -0.00155(5) 0.71371(2) 0.717963(14) 0.03163(7) Uani 1 1 d . . .
S2 S 0.55294(4) 0.34330(2) 0.778934(13) 0.02891(6) 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 N2 1.2900(15) . ?
C1 N1 1.3835(14) . ?
C1 C2 1.5248(16) . ?
C2 C3 1.4895(18) . ?
C2 C6 1.5507(18) . ?
C2 C8 1.5512(18) . ?
C3 C4 1.3318(18) . ?
C4 C5 1.4773(17) . ?
C4 C10 1.5085(18) . ?
C5 N3 1.2982(15) . ?
C5 N1 1.3952(15) . ?
C6 C7 1.523(2) . ?
C8 C9 1.524(2) . ?
C10 C11 1.521(2) . ?
C12 C15 1.5293(19) . ?
C12 C14 1.531(2) . ?
C12 C13 1.537(2) . ?
C12 P1 1.8638(14) . ?
C16 C18 1.528(2) . ?
C16 C17 1.536(2) . ?
C16 C19 1.534(2) . ?
C16 P1 1.8832(13) . ?
C20 C22 1.525(2) . ?
C20 C23 1.536(2) . ?
C20 C21 1.536(2) . ?
C20 P2 1.8710(14) . ?
C24 C26 1.531(2) . ?
C24 C25 1.537(2) . ?
C24 C27 1.538(2) . ?
C24 P2 1.8635(14) . ?
C28 F1 1.316(3) . ?
C28 F3 1.323(3) . ?
C28 F2 1.325(2) . ?
C28 S1 1.8181(19) . ?
C29 N5 1.2940(15) . ?
C29 N4 1.3867(15) . ?
C29 C30 1.5243(17) . ?
C30 C31 1.4895(19) . ?
C30 C34 1.540(2) . ?
C30 C36 1.557(2) . ?
C31 C32 1.329(2) . ?
C32 C33 1.4788(18) . ?
C32 C38 1.5107(19) . ?
C33 N6 1.2978(16) . ?
C33 N4 1.3992(15) . ?
C34 C35 1.525(3) . ?
C36 C37 1.520(3) . ?
C38 C39 1.501(3) . ?
C40 C43 1.5290(19) . ?
C40 C41 1.533(2) . ?
C40 C42 1.5357(19) . ?
C40 P3 1.8628(14) . ?
C44 C46 1.5350(19) . ?
C44 C45 1.539(2) . ?
C44 C47 1.5404(18) . ?
C44 P3 1.8768(14) . ?
C48 C50 1.532(2) . ?
C48 C51 1.533(2) . ?
C48 C49 1.541(3) . ?
C48 P4 1.8629(16) . ?
C52 C54 1.532(2) . ?
C52 C55 1.538(2) . ?
C52 C53 1.540(2) . ?
C52 P4 1.8663(15) . ?
C56 F6 1.317(2) . ?
C56 F5 1.3209(18) . ?
C56 F4 1.333(2) . ?
C56 S2 1.8238(16) . ?
N1 Ni1 1.8878(11) . ?
N2 P1 1.6857(12) . ?
N3 P2 1.6846(12) . ?
N4 Ni2 1.8890(11) . ?
N5 P3 1.6889(11) . ?
N6 P4 1.6847(13) . ?
Ni1 O1 1.9169(11) . ?
Ni1 P2 2.2239(7) . ?
Ni1 P1 2.2413(7) . ?
Ni2 O4 1.9217(11) . ?
Ni2 P4 2.2263(7) . ?
Ni2 P3 2.2515(6) . ?
O1 S1 1.4734(11) . ?
O2 S1 1.4268(15) . ?
O3 S1 1.4199(15) . ?
O4 S2 1.4741(11) . ?
O5 S2 1.4274(14) . ?
O6 S2 1.4251(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
N2 C1 N1 121.79(10) . . ?
N2 C1 C2 116.17(10) . . ?
N1 C1 C2 122.04(10) . . ?
C3 C2 C1 112.79(10) . . ?
C3 C2 C6 109.12(11) . . ?
C1 C2 C6 108.60(10) . . ?
C3 C2 C8 109.33(10) . . ?
C1 C2 C8 108.60(10) . . ?
C6 C2 C8 108.31(10) . . ?
C4 C3 C2 124.43(11) . . ?
C3 C4 C5 119.29(11) . . ?
C3 C4 C10 122.80(12) . . ?
C5 C4 C10 117.91(11) . . ?
N3 C5 N1 121.54(11) . . ?
N3 C5 C4 117.79(10) . . ?
N1 C5 C4 120.67(10) . . ?
C7 C6 C2 114.40(11) . . ?
C9 C8 C2 114.27(11) . . ?
C4 C10 C11 112.83(13) . . ?
C15 C12 C14 110.28(12) . . ?
C15 C12 C13 109.24(12) . . ?
C14 C12 C13 108.62(13) . . ?
C15 C12 P1 111.65(9) . . ?
C14 C12 P1 111.22(9) . . ?
C13 C12 P1 105.66(9) . . ?
C18 C16 C17 109.31(12) . . ?
C18 C16 C19 108.85(12) . . ?
C17 C16 C19 108.84(12) . . ?
C18 C16 P1 114.03(10) . . ?
C17 C16 P1 105.16(9) . . ?
C19 C16 P1 110.50(9) . . ?
C22 C20 C23 110.32(13) . . ?
C22 C20 C21 108.34(14) . . ?
C23 C20 C21 108.27(14) . . ?
C22 C20 P2 113.55(11) . . ?
C23 C20 P2 110.55(10) . . ?
C21 C20 P2 105.55(10) . . ?
C26 C24 C25 109.67(13) . . ?
C26 C24 C27 109.83(14) . . ?
C25 C24 C27 108.71(14) . . ?
C26 C24 P2 111.75(11) . . ?
C25 C24 P2 112.03(11) . . ?
C27 C24 P2 104.70(10) . . ?
F1 C28 F3 107.6(2) . . ?
F1 C28 F2 107.53(16) . . ?
F3 C28 F2 108.18(18) . . ?
F1 C28 S1 111.83(15) . . ?
F3 C28 S1 111.67(14) . . ?
F2 C28 S1 109.92(15) . . ?
N5 C29 N4 121.96(10) . . ?
N5 C29 C30 116.42(10) . . ?
N4 C29 C30 121.60(10) . . ?
C31 C30 C29 112.94(10) . . ?
C31 C30 C34 109.64(12) . . ?
C29 C30 C34 109.63(11) . . ?
C31 C30 C36 108.32(12) . . ?
C29 C30 C36 107.89(12) . . ?
C34 C30 C36 108.29(12) . . ?
C32 C31 C30 124.31(12) . . ?
C31 C32 C33 119.33(12) . . ?
C31 C32 C38 123.91(13) . . ?
C33 C32 C38 116.75(12) . . ?
N6 C33 N4 121.40(11) . . ?
N6 C33 C32 118.05(11) . . ?
N4 C33 C32 120.54(11) . . ?
C35 C34 C30 113.62(13) . . ?
C37 C36 C30 114.42(14) . . ?
C39 C38 C32 115.66(14) . . ?
C43 C40 C41 108.82(12) . . ?
C43 C40 C42 110.12(12) . . ?
C41 C40 C42 108.64(12) . . ?
C43 C40 P3 111.63(10) . . ?
C41 C40 P3 105.90(9) . . ?
C42 C40 P3 111.57(9) . . ?
C46 C44 C45 109.75(12) . . ?
C46 C44 C47 108.24(11) . . ?
C45 C44 C47 108.29(12) . . ?
C46 C44 P3 114.66(10) . . ?
C45 C44 P3 104.68(9) . . ?
C47 C44 P3 111.04(9) . . ?
C50 C48 C51 110.32(14) . . ?
C50 C48 C49 108.81(15) . . ?
C51 C48 C49 108.97(17) . . ?
C50 C48 P4 113.27(12) . . ?
C51 C48 P4 109.71(11) . . ?
C49 C48 P4 105.58(12) . . ?
C54 C52 C55 109.37(15) . . ?
C54 C52 C53 109.84(13) . . ?
C55 C52 C53 108.49(14) . . ?
C54 C52 P4 112.53(11) . . ?
C55 C52 P4 104.17(10) . . ?
C53 C52 P4 112.19(12) . . ?
F6 C56 F5 107.60(14) . . ?
F6 C56 F4 108.59(16) . . ?
F5 C56 F4 107.45(13) . . ?
F6 C56 S2 111.55(11) . . ?
F5 C56 S2 110.30(13) . . ?
F4 C56 S2 111.20(11) . . ?
C1 N1 C5 120.29(10) . . ?
C1 N1 Ni1 119.41(8) . . ?
C5 N1 Ni1 120.18(7) . . ?
C1 N2 P1 114.82(8) . . ?
C5 N3 P2 113.03(9) . . ?
C29 N4 C33 120.34(10) . . ?
C29 N4 Ni2 119.39(8) . . ?
C33 N4 Ni2 120.21(8) . . ?
C29 N5 P3 114.76(8) . . ?
C33 N6 P4 113.20(9) . . ?
N1 Ni1 O1 175.30(4) . . ?
N1 Ni1 P2 82.10(3) . . ?
O1 Ni1 P2 95.77(4) . . ?
N1 Ni1 P1 83.03(3) . . ?
O1 Ni1 P1 98.73(4) . . ?
P2 Ni1 P1 164.547(15) . . ?
N4 Ni2 O4 175.66(5) . . ?
N4 Ni2 P4 82.09(3) . . ?
O4 Ni2 P4 94.80(4) . . ?
N4 Ni2 P3 83.08(4) . . ?
O4 Ni2 P3 99.83(4) . . ?
P4 Ni2 P3 164.819(14) . . ?
S1 O1 Ni1 140.00(8) . . ?
S2 O4 Ni2 139.89(7) . . ?
N2 P1 C12 102.52(6) . . ?
N2 P1 C16 102.12(6) . . ?
C12 P1 C16 114.30(6) . . ?
N2 P1 Ni1 100.53(4) . . ?
C12 P1 Ni1 114.75(4) . . ?
C16 P1 Ni1 118.91(5) . . ?
N3 P2 C24 102.40(7) . . ?
N3 P2 C20 102.91(6) . . ?
C24 P2 C20 114.14(7) . . ?
N3 P2 Ni1 102.64(4) . . ?
C24 P2 Ni1 120.05(5) . . ?
C20 P2 Ni1 111.81(5) . . ?
N5 P3 C40 102.39(6) . . ?
N5 P3 C44 102.06(6) . . ?
C40 P3 C44 113.59(6) . . ?
N5 P3 Ni2 100.42(4) . . ?
C40 P3 Ni2 115.37(4) . . ?
C44 P3 Ni2 119.19(5) . . ?
N6 P4 C48 103.46(7) . . ?
N6 P4 C52 102.53(7) . . ?
C48 P4 C52 113.84(7) . . ?
N6 P4 Ni2 102.66(4) . . ?
C48 P4 Ni2 113.50(5) . . ?
C52 P4 Ni2 118.19(5) . . ?
O3 S1 O2 117.07(11) . . ?
O3 S1 O1 114.48(8) . . ?
O2 S1 O1 113.85(8) . . ?
O3 S1 C28 103.76(11) . . ?
O2 S1 C28 104.86(11) . . ?
O1 S1 C28 100.09(8) . . ?
O6 S2 O5 117.16(10) . . ?
O6 S2 O4 114.38(8) . . ?
O5 S2 O4 113.98(7) . . ?
O6 S2 C56 103.48(9) . . ?
O5 S2 C56 104.95(8) . . ?
O4 S2 C56 100.12(7) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        36.41
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.080
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.076
####################################################################### 
# 
# 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_ycg-123_a
_database_code_depnum_ccdc_archive 'CCDC 1909960'
loop_
_audit_author_name
_audit_author_address
'Changguang Yao'
;KAUST
China
;
_audit_update_record             
;
2019-04-14 deposited with the CCDC.	2019-08-05 downloaded from the CCDC.
;
_audit_creation_date             2019-03-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H48 N3 Ni P2, C F3 O3 S, C6 H6'
_chemical_formula_sum            'C31 H54 F3 N3 Ni O3 P2 S'
_chemical_formula_weight         726.48
_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'
F F 0.0171 0.0103 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.1326(9)
_cell_length_b                   13.9489(16)
_cell_length_c                   16.976(2)
_cell_angle_alpha                85.827(7)
_cell_angle_beta                 77.363(5)
_cell_angle_gamma                83.125(5)
_cell_volume                     1863.5(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.08
_cell_measurement_theta_min      2.62
_shelx_estimated_absorpt_T_max   0.901
_shelx_estimated_absorpt_T_min   0.871
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            60392
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.040
_diffrn_reflns_theta_min         2.614
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10378
_reflns_number_total             11793
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.196
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         11793
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0397
_refine_ls_restrained_S_all      1.052
_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)+(0.0476P)²+1.4652P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1096
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C),
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,
 H20B,H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.31369(16) 0.36709(9) 0.67466(8) 0.0175(2) Uani 1 1 d . . . . .
C2 C 0.20421(17) 0.45575(9) 0.65225(8) 0.0180(2) Uani 1 1 d . . . . .
C3 C 0.14653(17) 0.52065(10) 0.72177(8) 0.0199(2) Uani 1 1 d . . . . .
H3 H 0.075314 0.576368 0.714398 0.024 Uiso 1 1 calc R . . . .
C4 C 0.18962(18) 0.50463(10) 0.79370(8) 0.0202(2) Uani 1 1 d . . . . .
C5 C 0.30400(17) 0.41845(10) 0.80725(8) 0.0184(2) Uani 1 1 d . . . . .
C6 C 0.04604(19) 0.42553(12) 0.62814(10) 0.0262(3) Uani 1 1 d . . . . .
H6A H -0.010901 0.384022 0.670345 0.039 Uiso 1 1 calc GR . . . .
H6B H 0.080001 0.391682 0.578961 0.039 Uiso 1 1 calc GR . . . .
H6C H -0.029290 0.482103 0.620141 0.039 Uiso 1 1 calc GR . . . .
C7 C 0.3061(2) 0.51251(11) 0.58005(9) 0.0262(3) Uani 1 1 d . . . . .
H7A H 0.238648 0.570782 0.567990 0.039 Uiso 1 1 calc GR . . . .
H7B H 0.335155 0.473457 0.533714 0.039 Uiso 1 1 calc GR . . . .
H7C H 0.407761 0.528561 0.593590 0.039 Uiso 1 1 calc GR . . . .
C8 C 0.1275(2) 0.57168(12) 0.86171(10) 0.0307(3) Uani 1 1 d . . . . .
H8A H 0.049964 0.623155 0.845970 0.046 Uiso 1 1 calc GR . . . .
H8B H 0.221953 0.598173 0.874114 0.046 Uiso 1 1 calc GR . . . .
H8C H 0.070702 0.536604 0.908550 0.046 Uiso 1 1 calc GR . . . .
C9 C 0.68502(18) 0.18657(11) 0.57133(9) 0.0220(2) Uani 1 1 d . . . . .
C10 C 0.7783(2) 0.27021(14) 0.58764(11) 0.0348(4) Uani 1 1 d . . . . .
H10A H 0.883348 0.271434 0.548708 0.052 Uiso 1 1 calc GR . . . .
H10B H 0.800847 0.261119 0.641035 0.052 Uiso 1 1 calc GR . . . .
H10C H 0.708994 0.330304 0.583368 0.052 Uiso 1 1 calc GR . . . .
C11 C 0.7925(2) 0.09046(14) 0.58341(11) 0.0345(4) Uani 1 1 d . . . . .
H11A H 0.737411 0.037977 0.571140 0.052 Uiso 1 1 calc GR . . . .
H11B H 0.805054 0.082536 0.638511 0.052 Uiso 1 1 calc GR . . . .
H11C H 0.902215 0.090811 0.548126 0.052 Uiso 1 1 calc GR . . . .
C12 C 0.6588(2) 0.19895(13) 0.48442(9) 0.0280(3) Uani 1 1 d . . . . .
H12A H 0.593532 0.259781 0.477300 0.042 Uiso 1 1 calc GR . . . .
H12B H 0.599495 0.147383 0.473886 0.042 Uiso 1 1 calc GR . . . .
H12C H 0.766920 0.197462 0.447588 0.042 Uiso 1 1 calc GR . . . .
C13 C 0.34512(18) 0.09808(10) 0.65271(9) 0.0238(3) Uani 1 1 d . . . . .
C14 C 0.1803(2) 0.13100(14) 0.71262(12) 0.0356(4) Uani 1 1 d . . . . .
H14A H 0.128028 0.190005 0.691879 0.053 Uiso 1 1 calc GR . . . .
H14B H 0.205729 0.141601 0.763716 0.053 Uiso 1 1 calc GR . . . .
H14C H 0.104301 0.081950 0.719640 0.053 Uiso 1 1 calc GR . . . .
C15 C 0.4257(3) 0.00347(13) 0.68641(17) 0.0470(5) Uani 1 1 d . . . . .
H15A H 0.347190 -0.044344 0.694778 0.071 Uiso 1 1 calc GR . . . .
H15B H 0.453680 0.014362 0.736892 0.071 Uiso 1 1 calc GR . . . .
H15C H 0.526901 -0.018916 0.648675 0.071 Uiso 1 1 calc GR . . . .
C16 C 0.3020(3) 0.08384(15) 0.57182(12) 0.0391(4) Uani 1 1 d . . . . .
H16A H 0.403334 0.061727 0.534084 0.059 Uiso 1 1 calc GR . . . .
H16B H 0.252986 0.144094 0.551541 0.059 Uiso 1 1 calc GR . . . .
H16C H 0.222463 0.036703 0.578801 0.059 Uiso 1 1 calc GR . . . .
C17 C 0.6911(2) 0.34819(13) 0.88684(11) 0.0318(3) Uani 1 1 d . . . . .
C18 C 0.7088(3) 0.43568(17) 0.82383(14) 0.0443(4) Uani 1 1 d . . . . .
H18A H 0.622863 0.487308 0.842200 0.066 Uiso 1 1 calc GR . . . .
H18B H 0.695924 0.415991 0.772690 0.066 Uiso 1 1 calc GR . . . .
H18C H 0.818656 0.457509 0.817862 0.066 Uiso 1 1 calc GR . . . .
C19 C 0.6967(4) 0.3847(2) 0.96697(14) 0.0558(6) Uani 1 1 d . . . . .
H19A H 0.691379 0.331855 1.006685 0.084 Uiso 1 1 calc GR . . . .
H19B H 0.602075 0.432384 0.982987 0.084 Uiso 1 1 calc GR . . . .
H19C H 0.800345 0.413128 0.962591 0.084 Uiso 1 1 calc GR . . . .
C20 C 0.8406(3) 0.27238(19) 0.85791(18) 0.0556(6) Uani 1 1 d . . . . .
H20A H 0.944936 0.300433 0.852500 0.083 Uiso 1 1 calc GR . . . .
H20B H 0.833089 0.250690 0.806551 0.083 Uiso 1 1 calc GR . . . .
H20C H 0.837545 0.218478 0.896544 0.083 Uiso 1 1 calc GR . . . .
C21 C 0.3871(2) 0.23412(13) 0.97274(10) 0.0338(3) Uani 1 1 d . . . . .
C22 C 0.3284(3) 0.29708(18) 1.04582(12) 0.0508(6) Uani 1 1 d . . . . .
H22A H 0.266306 0.355890 1.030649 0.076 Uiso 1 1 calc GR . . . .
H22B H 0.425370 0.312090 1.064345 0.076 Uiso 1 1 calc GR . . . .
H22C H 0.256847 0.262799 1.088357 0.076 Uiso 1 1 calc GR . . . .
C23 C 0.5107(4) 0.14839(18) 0.99334(14) 0.0591(7) Uani 1 1 d . . . . .
H23A H 0.453107 0.109262 1.037214 0.089 Uiso 1 1 calc GR . . . .
H23B H 0.604454 0.172268 1.008786 0.089 Uiso 1 1 calc GR . . . .
H23C H 0.551770 0.110159 0.946864 0.089 Uiso 1 1 calc GR . . . .
C24 C 0.2359(4) 0.1979(3) 0.95090(17) 0.0785(11) Uani 1 1 d . . . . .
H24A H 0.178368 0.160127 0.995806 0.118 Uiso 1 1 calc GR . . . .
H24B H 0.273347 0.158532 0.904909 0.118 Uiso 1 1 calc GR . . . .
H24C H 0.159780 0.251900 0.938087 0.118 Uiso 1 1 calc GR . . . .
C25 C 0.3846(3) 0.3229(2) 0.31228(13) 0.0527(6) Uani 1 1 d . . . . .
C26 C 0.9478(5) 0.16569(19) 0.22659(19) 0.0719(9) Uani 1 1 d . . . . .
H26 H 0.913931 0.214838 0.262749 0.086 Uiso 1 1 calc R . . . .
C27 C 1.0998(5) 0.1052(2) 0.22745(19) 0.0709(8) Uani 1 1 d . . . . .
H27 H 1.167546 0.113932 0.263434 0.085 Uiso 1 1 calc R . . . .
C28 C 1.1448(4) 0.03231(19) 0.17263(18) 0.0609(7) Uani 1 1 d . . . . .
H28 H 1.244375 -0.008506 0.171452 0.073 Uiso 1 1 calc R . . . .
C29 C 1.0448(4) 0.02052(17) 0.12129(15) 0.0578(7) Uani 1 1 d . . . . .
H29 H 1.076232 -0.028810 0.085198 0.069 Uiso 1 1 calc R . . . .
C30 C 0.8961(4) 0.0802(2) 0.12103(17) 0.0612(7) Uani 1 1 d . . . . .
H30 H 0.828052 0.070830 0.085395 0.073 Uiso 1 1 calc R . . . .
C31 C 0.8508(4) 0.1525(2) 0.17335(19) 0.0641(7) Uani 1 1 d . . . . .
H31 H 0.752082 0.193604 0.172745 0.077 Uiso 1 1 calc R . . . .
F1 F 0.5423(2) 0.28792(18) 0.31641(11) 0.0848(6) Uani 1 1 d . . . . .
F2 F 0.3566(3) 0.30316(17) 0.24147(8) 0.0866(6) Uani 1 1 d . . . . .
F3 F 0.3774(3) 0.41996(15) 0.31293(11) 0.0767(5) Uani 1 1 d . . . . .
N1 N 0.35964(14) 0.35206(8) 0.74512(7) 0.0178(2) Uani 1 1 d . . . . .
N2 N 0.36981(16) 0.29821(8) 0.62053(7) 0.0198(2) Uani 1 1 d . . . . .
N3 N 0.35242(15) 0.40262(9) 0.87513(7) 0.0216(2) Uani 1 1 d . . . . .
Ni1 Ni 0.49996(2) 0.23819(2) 0.76674(2) 0.01997(5) Uani 1 1 d . . . . .
O1 O 0.27597(19) 0.31401(11) 0.46475(8) 0.0409(3) Uani 1 1 d . . . . .
O2 O 0.2603(3) 0.17462(11) 0.38998(10) 0.0567(5) Uani 1 1 d . . . . .
O3 O 0.06972(19) 0.32104(12) 0.38034(10) 0.0466(3) Uani 1 1 d . . . . .
P1 P 0.48641(4) 0.19413(2) 0.65054(2) 0.01843(7) Uani 1 1 d . . . . .
P2 P 0.49077(5) 0.29977(3) 0.87953(2) 0.02115(8) Uani 1 1 d . . . . .
S1 S 0.22863(6) 0.27753(3) 0.39604(2) 0.03190(9) Uani 1 1 d . . . . .
H2 H 0.342(3) 0.3037(17) 0.5785(15) 0.034(6) Uiso 1 1 d . . . . .
H H 0.592(3) 0.162(2) 0.7844(17) 0.053(7) Uiso 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 1.5110(18) . ?
C1 N1 1.3246(17) . ?
C1 N2 1.3476(17) . ?
C2 C3 1.4980(18) . ?
C2 C6 1.5444(19) . ?
C2 C7 1.545(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.3389(19) . ?
C4 C5 1.4660(18) . ?
C4 C8 1.501(2) . ?
C5 N1 1.4169(16) . ?
C5 N3 1.2932(17) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.538(2) . ?
C9 C11 1.537(2) . ?
C9 C12 1.531(2) . ?
C9 P1 1.8595(14) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.538(2) . ?
C13 C15 1.532(2) . ?
C13 C16 1.522(2) . ?
C13 P1 1.8600(15) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.562(3) . ?
C17 C19 1.498(3) . ?
C17 C20 1.531(3) . ?
C17 P2 1.8681(17) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.529(3) . ?
C21 C23 1.539(3) . ?
C21 C24 1.510(3) . ?
C21 P2 1.8557(17) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 F1 1.331(3) . ?
C25 F2 1.325(3) . ?
C25 F3 1.349(3) . ?
C25 S1 1.817(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.413(5) . ?
C26 C31 1.358(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.391(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.346(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.384(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.357(4) . ?
C31 H31 0.9300 . ?
N1 Ni1 1.9037(11) . ?
N2 P1 1.7437(12) . ?
N2 H2 0.79(2) . ?
N3 P2 1.7218(13) . ?
Ni1 P1 2.1376(5) . ?
Ni1 P2 2.1379(5) . ?
Ni1 H 1.28(3) . ?
O1 S1 1.4482(13) . ?
O2 S1 1.4348(16) . ?
O3 S1 1.4314(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
N1 C1 C2 124.03(11) . . ?
N1 C1 N2 116.87(12) . . ?
N2 C1 C2 119.10(12) . . ?
C1 C2 C6 109.94(11) . . ?
C1 C2 C7 109.61(11) . . ?
C3 C2 C1 111.04(11) . . ?
C3 C2 C6 108.40(11) . . ?
C3 C2 C7 108.81(11) . . ?
C6 C2 C7 109.00(12) . . ?
C2 C3 H3 117.5 . . ?
C4 C3 C2 125.03(12) . . ?
C4 C3 H3 117.5 . . ?
C3 C4 C5 119.14(12) . . ?
C3 C4 C8 123.00(13) . . ?
C5 C4 C8 117.86(12) . . ?
N1 C5 C4 119.05(11) . . ?
N3 C5 C4 120.61(12) . . ?
N3 C5 N1 120.34(12) . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 P1 104.26(10) . . ?
C11 C9 C10 108.93(14) . . ?
C11 C9 P1 109.47(11) . . ?
C12 C9 C10 108.90(13) . . ?
C12 C9 C11 110.23(13) . . ?
C12 C9 P1 114.78(10) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 P1 105.19(10) . . ?
C15 C13 C14 108.71(15) . . ?
C15 C13 P1 108.72(11) . . ?
C16 C13 C14 108.46(14) . . ?
C16 C13 C15 110.89(16) . . ?
C16 C13 P1 114.59(11) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 P2 105.05(12) . . ?
C19 C17 C18 107.38(18) . . ?
C19 C17 C20 111.69(18) . . ?
C19 C17 P2 116.47(15) . . ?
C20 C17 C18 106.81(18) . . ?
C20 C17 P2 108.80(14) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C23 109.13(17) . . ?
C22 C21 P2 113.89(14) . . ?
C23 C21 P2 109.07(14) . . ?
C24 C21 C22 109.8(2) . . ?
C24 C21 C23 110.2(2) . . ?
C24 C21 P2 104.64(13) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
F1 C25 F3 106.6(2) . . ?
F1 C25 S1 112.24(18) . . ?
F2 C25 F1 108.9(2) . . ?
F2 C25 F3 106.6(2) . . ?
F2 C25 S1 111.91(19) . . ?
F3 C25 S1 110.29(17) . . ?
C27 C26 H26 119.7 . . ?
C31 C26 H26 119.7 . . ?
C31 C26 C27 120.5(3) . . ?
C26 C27 H27 121.1 . . ?
C28 C27 C26 117.7(3) . . ?
C28 C27 H27 121.1 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.3(3) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 119.3 . . ?
C28 C29 C30 121.4(3) . . ?
C30 C29 H29 119.3 . . ?
C29 C30 H30 120.4 . . ?
C31 C30 C29 119.3(3) . . ?
C31 C30 H30 120.4 . . ?
C26 C31 H31 119.6 . . ?
C30 C31 C26 120.8(3) . . ?
C30 C31 H31 119.6 . . ?
C1 N1 C5 121.59(11) . . ?
C1 N1 Ni1 120.60(9) . . ?
C5 N1 Ni1 117.80(9) . . ?
C1 N2 P1 117.72(10) . . ?
C1 N2 H2 119.8(17) . . ?
P1 N2 H2 122.2(17) . . ?
C5 N3 P2 114.33(10) . . ?
N1 Ni1 P1 86.81(4) . . ?
N1 Ni1 P2 85.19(4) . . ?
N1 Ni1 H 177.6(12) . . ?
P1 Ni1 P2 171.994(16) . . ?
P1 Ni1 H 95.4(12) . . ?
P2 Ni1 H 92.6(12) . . ?
C9 P1 C13 116.20(7) . . ?
C9 P1 Ni1 117.45(5) . . ?
C13 P1 Ni1 114.76(5) . . ?
N2 P1 C9 103.31(6) . . ?
N2 P1 C13 103.33(6) . . ?
N2 P1 Ni1 97.76(4) . . ?
C17 P2 Ni1 114.24(6) . . ?
C21 P2 C17 114.40(9) . . ?
C21 P2 Ni1 117.30(6) . . ?
N3 P2 C17 103.16(7) . . ?
N3 P2 C21 102.84(7) . . ?
N3 P2 Ni1 102.07(4) . . ?
O1 S1 C25 101.77(10) . . ?
O2 S1 C25 103.26(12) . . ?
O2 S1 O1 114.76(9) . . ?
O3 S1 C25 103.98(11) . . ?
O3 S1 O1 114.53(9) . . ?
O3 S1 O2 115.96(11) . . ?

_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_ycg-101_a
_database_code_depnum_ccdc_archive 'CCDC 1891954'
loop_
_audit_author_name
_audit_author_address
'Changguang Yao'
;KAUST
China
;
_audit_update_record             
;
2019-01-19 deposited with the CCDC.	2019-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H50 F3 N3 Ni O3 P2 S'
_chemical_formula_weight         662.40

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'
F F 0.0171 0.0103 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   16.2124(13)
_cell_length_b                   15.9077(14)
_cell_length_c                   26.360(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.740(3)
_cell_angle_gamma                90.00
_cell_volume                     6764.1(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9696
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      30.96

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2816
_exptl_absorpt_coefficient_mu    0.776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8602
_exptl_absorpt_correction_T_max  0.8925
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            121687
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.91
_diffrn_reflns_theta_max         30.96
_reflns_number_total             21410
_reflns_number_gt                17875
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0510P)²+6.5955P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         21410
_refine_ls_number_parameters     747
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.1141
_refine_ls_wR_factor_gt          0.1067
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.13038(10) 0.09091(10) 0.33866(6) 0.0169(3) Uani 1 1 d . . .
C2 C 0.19484(11) 0.02377(11) 0.35562(6) 0.0196(3) Uani 1 1 d . . .
C3 C 0.24190(11) 0.04372(11) 0.40598(7) 0.0214(3) Uani 1 1 d . . .
H3 H 0.2857 0.0087 0.4175 0.026 Uiso 1 1 calc R . .
C4 C 0.22498(10) 0.10854(11) 0.43539(6) 0.0200(3) Uani 1 1 d . . .
H4 H 0.2560 0.1178 0.4665 0.024 Uiso 1 1 calc R . .
C5 C 0.15684(10) 0.16443(10) 0.41764(6) 0.0161(3) Uani 1 1 d . . .
C6 C 0.25687(12) 0.01311(12) 0.31501(7) 0.0253(4) Uani 1 1 d . . .
H6A H 0.2920 -0.0350 0.3241 0.030 Uiso 1 1 calc R . .
H6B H 0.2260 0.0011 0.2824 0.030 Uiso 1 1 calc R . .
C7 C 0.31162(13) 0.08936(15) 0.30908(8) 0.0335(4) Uani 1 1 d . . .
H7A H 0.2775 0.1375 0.3003 0.050 Uiso 1 1 calc R . .
H7B H 0.3469 0.0789 0.2826 0.050 Uiso 1 1 calc R . .
H7C H 0.3450 0.0998 0.3406 0.050 Uiso 1 1 calc R . .
C8 C 0.14886(14) -0.06110(12) 0.36061(8) 0.0295(4) Uani 1 1 d . . .
H8A H 0.1178 -0.0739 0.3282 0.035 Uiso 1 1 calc R . .
H8B H 0.1898 -0.1052 0.3677 0.035 Uiso 1 1 calc R . .
C9 C 0.08960(15) -0.06249(15) 0.40200(9) 0.0375(5) Uani 1 1 d . . .
H9A H 0.1202 -0.0539 0.4347 0.056 Uiso 1 1 calc R . .
H9B H 0.0620 -0.1159 0.4017 0.056 Uiso 1 1 calc R . .
H9C H 0.0493 -0.0186 0.3957 0.056 Uiso 1 1 calc R . .
C10 C -0.08198(11) 0.10364(12) 0.26691(7) 0.0232(3) Uani 1 1 d . . .
C11 C -0.15519(12) 0.16477(15) 0.25769(9) 0.0357(5) Uani 1 1 d . . .
H11A H -0.2063 0.1339 0.2557 0.054 Uiso 1 1 calc R . .
H11B H -0.1515 0.1944 0.2263 0.054 Uiso 1 1 calc R . .
H11C H -0.1536 0.2043 0.2853 0.054 Uiso 1 1 calc R . .
C12 C -0.08172(16) 0.04289(19) 0.22193(11) 0.0530(8) Uani 1 1 d . . .
H12A H -0.0320 0.0097 0.2258 0.079 Uiso 1 1 calc R . .
H12B H -0.0838 0.0743 0.1907 0.079 Uiso 1 1 calc R . .
H12C H -0.1291 0.0066 0.2211 0.079 Uiso 1 1 calc R . .
C13 C -0.09198(14) 0.05295(16) 0.31525(9) 0.0394(5) Uani 1 1 d . . .
H13A H -0.1437 0.0231 0.3112 0.059 Uiso 1 1 calc R . .
H13B H -0.0914 0.0904 0.3438 0.059 Uiso 1 1 calc R . .
H13C H -0.0471 0.0136 0.3210 0.059 Uiso 1 1 calc R . .
C14 C 0.05199(11) 0.21864(11) 0.22517(6) 0.0203(3) Uani 1 1 d . . .
C15 C 0.13698(15) 0.2542(2) 0.24379(10) 0.0579(9) Uani 1 1 d . . .
H15A H 0.1559 0.2899 0.2180 0.087 Uiso 1 1 calc R . .
H15B H 0.1755 0.2089 0.2508 0.087 Uiso 1 1 calc R . .
H15C H 0.1331 0.2862 0.2743 0.087 Uiso 1 1 calc R . .
C16 C -0.00620(14) 0.29203(13) 0.20959(8) 0.0319(4) Uani 1 1 d . . .
H16A H -0.0139 0.3256 0.2390 0.048 Uiso 1 1 calc R . .
H16B H -0.0588 0.2706 0.1953 0.048 Uiso 1 1 calc R . .
H16C H 0.0176 0.3260 0.1847 0.048 Uiso 1 1 calc R . .
C17 C 0.0596(2) 0.16165(15) 0.17885(9) 0.0479(7) Uani 1 1 d . . .
H17A H 0.0898 0.1906 0.1546 0.072 Uiso 1 1 calc R . .
H17B H 0.0053 0.1476 0.1633 0.072 Uiso 1 1 calc R . .
H17C H 0.0886 0.1111 0.1897 0.072 Uiso 1 1 calc R . .
C18 C -0.02533(11) 0.26578(11) 0.47146(6) 0.0210(3) Uani 1 1 d . . .
C19 C 0.00284(12) 0.29028(15) 0.52679(7) 0.0304(4) Uani 1 1 d . . .
H19A H 0.0017 0.3504 0.5301 0.046 Uiso 1 1 calc R . .
H19B H 0.0582 0.2703 0.5358 0.046 Uiso 1 1 calc R . .
H19C H -0.0338 0.2655 0.5490 0.046 Uiso 1 1 calc R . .
C20 C -0.10712(11) 0.30938(15) 0.45313(8) 0.0302(4) Uani 1 1 d . . .
H20A H -0.1500 0.2897 0.4728 0.045 Uiso 1 1 calc R . .
H20B H -0.1218 0.2967 0.4178 0.045 Uiso 1 1 calc R . .
H20C H -0.1009 0.3691 0.4573 0.045 Uiso 1 1 calc R . .
C21 C -0.03900(14) 0.17000(13) 0.46826(9) 0.0336(4) Uani 1 1 d . . .
H21A H -0.0833 0.1546 0.4880 0.050 Uiso 1 1 calc R . .
H21B H 0.0109 0.1417 0.4814 0.050 Uiso 1 1 calc R . .
H21C H -0.0531 0.1540 0.4333 0.050 Uiso 1 1 calc R . .
C22 C 0.09521(11) 0.39698(10) 0.42845(7) 0.0204(3) Uani 1 1 d . . .
C23 C 0.14191(17) 0.42063(14) 0.47978(8) 0.0412(6) Uani 1 1 d . . .
H23A H 0.1675 0.4746 0.4770 0.062 Uiso 1 1 calc R . .
H23B H 0.1837 0.3792 0.4892 0.062 Uiso 1 1 calc R . .
H23C H 0.1037 0.4229 0.5053 0.062 Uiso 1 1 calc R . .
C24 C 0.02646(13) 0.46080(12) 0.41355(9) 0.0329(4) Uani 1 1 d . . .
H24A H -0.0102 0.4636 0.4399 0.049 Uiso 1 1 calc R . .
H24B H -0.0041 0.4437 0.3822 0.049 Uiso 1 1 calc R . .
H24C H 0.0506 0.5151 0.4092 0.049 Uiso 1 1 calc R . .
C25 C 0.15640(14) 0.39889(13) 0.38737(9) 0.0343(4) Uani 1 1 d . . .
H25A H 0.1791 0.4544 0.3854 0.052 Uiso 1 1 calc R . .
H25B H 0.1278 0.3840 0.3550 0.052 Uiso 1 1 calc R . .
H25C H 0.2004 0.3595 0.3961 0.052 Uiso 1 1 calc R . .
C26 C 0.18223(12) 0.11805(12) 0.59119(8) 0.0276(4) Uani 1 1 d . . .
C27 C 0.38666(10) 0.56775(10) 0.64843(6) 0.0160(3) Uani 1 1 d . . .
C28 C 0.32682(11) 0.49692(10) 0.63107(7) 0.0204(3) Uani 1 1 d . . .
C29 C 0.28495(11) 0.51094(11) 0.57840(7) 0.0216(3) Uani 1 1 d . . .
H29 H 0.2496 0.4692 0.5643 0.026 Uiso 1 1 calc R . .
C30 C 0.29508(10) 0.57940(10) 0.55044(6) 0.0190(3) Uani 1 1 d . . .
H30 H 0.2672 0.5851 0.5180 0.023 Uiso 1 1 calc R . .
C31 C 0.35096(10) 0.64517(10) 0.57183(6) 0.0160(3) Uani 1 1 d . . .
C32 C 0.25934(12) 0.49007(14) 0.66876(7) 0.0301(4) Uani 1 1 d . . .
H32A H 0.2256 0.4409 0.6598 0.036 Uiso 1 1 calc R . .
H32B H 0.2866 0.4812 0.7028 0.036 Uiso 1 1 calc R . .
C33 C 0.20257(13) 0.56589(18) 0.66996(8) 0.0393(5) Uani 1 1 d . . .
H33A H 0.2354 0.6157 0.6764 0.059 Uiso 1 1 calc R . .
H33B H 0.1667 0.5588 0.6965 0.059 Uiso 1 1 calc R . .
H33C H 0.1698 0.5711 0.6377 0.059 Uiso 1 1 calc R . .
C34 C 0.37495(14) 0.41322(12) 0.63231(8) 0.0328(5) Uani 1 1 d . . .
H34A H 0.4022 0.4048 0.6664 0.039 Uiso 1 1 calc R . .
H34B H 0.3357 0.3676 0.6253 0.039 Uiso 1 1 calc R . .
C35 C 0.43953(17) 0.40865(16) 0.59461(10) 0.0457(6) Uani 1 1 d . . .
H35A H 0.4132 0.4161 0.5606 0.068 Uiso 1 1 calc R . .
H35B H 0.4664 0.3548 0.5972 0.068 Uiso 1 1 calc R . .
H35C H 0.4800 0.4522 0.6021 0.068 Uiso 1 1 calc R . .
C36 C 0.59851(11) 0.59786(11) 0.71350(7) 0.0222(3) Uani 1 1 d . . .
C37 C 0.66195(13) 0.65558(15) 0.74278(10) 0.0369(5) Uani 1 1 d . . .
H37A H 0.6507 0.6587 0.7778 0.055 Uiso 1 1 calc R . .
H37B H 0.6583 0.7108 0.7280 0.055 Uiso 1 1 calc R . .
H37C H 0.7167 0.6335 0.7409 0.055 Uiso 1 1 calc R . .
C38 C 0.60033(13) 0.51012(13) 0.73820(9) 0.0324(4) Uani 1 1 d . . .
H38A H 0.6543 0.4857 0.7372 0.049 Uiso 1 1 calc R . .
H38B H 0.5596 0.4749 0.7198 0.049 Uiso 1 1 calc R . .
H38C H 0.5882 0.5150 0.7730 0.049 Uiso 1 1 calc R . .
C39 C 0.62092(13) 0.58932(15) 0.65843(8) 0.0322(4) Uani 1 1 d . . .
H39A H 0.6234 0.6441 0.6434 0.048 Uiso 1 1 calc R . .
H39B H 0.5795 0.5563 0.6390 0.048 Uiso 1 1 calc R . .
H39C H 0.6739 0.5623 0.6585 0.048 Uiso 1 1 calc R . .
C40 C 0.45891(11) 0.68372(11) 0.76879(7) 0.0222(3) Uani 1 1 d . . .
C41 C 0.36502(12) 0.69890(14) 0.75708(8) 0.0310(4) Uani 1 1 d . . .
H41A H 0.3377 0.6465 0.7487 0.047 Uiso 1 1 calc R . .
H41B H 0.3555 0.7369 0.7288 0.047 Uiso 1 1 calc R . .
H41C H 0.3434 0.7228 0.7865 0.047 Uiso 1 1 calc R . .
C42 C 0.50192(14) 0.76729(13) 0.78437(8) 0.0322(4) Uani 1 1 d . . .
H42A H 0.4778 0.7905 0.8131 0.048 Uiso 1 1 calc R . .
H42B H 0.4948 0.8061 0.7564 0.048 Uiso 1 1 calc R . .
H42C H 0.5600 0.7575 0.7934 0.048 Uiso 1 1 calc R . .
C43 C 0.47342(14) 0.61961(14) 0.81225(7) 0.0307(4) Uani 1 1 d . . .
H43A H 0.5318 0.6147 0.8223 0.046 Uiso 1 1 calc R . .
H43B H 0.4518 0.5659 0.8008 0.046 Uiso 1 1 calc R . .
H43C H 0.4457 0.6381 0.8408 0.046 Uiso 1 1 calc R . .
C44 C 0.49949(11) 0.81182(12) 0.52528(7) 0.0235(3) Uani 1 1 d . . .
C45 C 0.46142(15) 0.8143(2) 0.47015(8) 0.0471(7) Uani 1 1 d . . .
H45A H 0.4240 0.8611 0.4655 0.071 Uiso 1 1 calc R . .
H45B H 0.4317 0.7631 0.4622 0.071 Uiso 1 1 calc R . .
H45C H 0.5046 0.8204 0.4480 0.071 Uiso 1 1 calc R . .
C46 C 0.54738(13) 0.89348(14) 0.53823(9) 0.0352(5) Uani 1 1 d . . .
H46A H 0.5908 0.8994 0.5162 0.053 Uiso 1 1 calc R . .
H46B H 0.5711 0.8917 0.5731 0.053 Uiso 1 1 calc R . .
H46C H 0.5102 0.9405 0.5335 0.053 Uiso 1 1 calc R . .
C47 C 0.56234(17) 0.73841(15) 0.53135(11) 0.0456(6) Uani 1 1 d . . .
H47A H 0.5340 0.6863 0.5234 0.068 Uiso 1 1 calc R . .
H47B H 0.5877 0.7368 0.5658 0.068 Uiso 1 1 calc R . .
H47C H 0.6043 0.7466 0.5086 0.068 Uiso 1 1 calc R . .
C48 C 0.35298(11) 0.88195(11) 0.58147(7) 0.0228(3) Uani 1 1 d . . .
C49 C 0.31197(15) 0.91782(13) 0.53124(8) 0.0363(5) Uani 1 1 d . . .
H49A H 0.2875 0.8729 0.5105 0.054 Uiso 1 1 calc R . .
H49B H 0.3530 0.9457 0.5134 0.054 Uiso 1 1 calc R . .
H49C H 0.2698 0.9573 0.5383 0.054 Uiso 1 1 calc R . .
C50 C 0.40011(13) 0.95127(13) 0.61284(9) 0.0326(4) Uani 1 1 d . . .
H50A H 0.4385 0.9780 0.5925 0.049 Uiso 1 1 calc R . .
H50B H 0.4299 0.9270 0.6426 0.049 Uiso 1 1 calc R . .
H50C H 0.3614 0.9922 0.6230 0.049 Uiso 1 1 calc R . .
C51 C 0.28647(14) 0.84570(14) 0.61261(10) 0.0393(5) Uani 1 1 d . . .
H51A H 0.2479 0.8892 0.6193 0.059 Uiso 1 1 calc R . .
H51B H 0.3122 0.8240 0.6443 0.059 Uiso 1 1 calc R . .
H51C H 0.2575 0.8012 0.5937 0.059 Uiso 1 1 calc R . .
C52 C 0.30582(15) 0.64390(16) 0.38879(8) 0.0368(5) Uani 1 1 d . . .
F F 0.35196(10) 0.59952(12) 0.42361(6) 0.0601(5) Uani 1 1 d . . .
F1 F 0.12164(9) 0.15603(9) 0.61252(6) 0.0442(3) Uani 1 1 d . . .
F2 F 0.20905(9) 0.05424(9) 0.62069(6) 0.0462(4) Uani 1 1 d . . .
F3 F 0.14768(8) 0.08479(9) 0.54690(6) 0.0414(3) Uani 1 1 d . . .
F4 F 0.35506(12) 0.70503(15) 0.37375(7) 0.0720(6) Uani 1 1 d . . .
F5 F 0.28439(12) 0.59620(12) 0.34848(6) 0.0622(5) Uani 1 1 d . . .
N1 N 0.11340(8) 0.15601(8) 0.37218(5) 0.0157(2) Uani 1 1 d . . .
N2 N 0.08979(9) 0.08564(9) 0.29425(5) 0.0190(3) Uani 1 1 d . . .
N3 N 0.13634(9) 0.22744(9) 0.44770(5) 0.0172(3) Uani 1 1 d . . .
N4 N 0.39396(8) 0.63902(8) 0.61745(5) 0.0158(2) Uani 1 1 d . . .
N5 N 0.42953(9) 0.56206(9) 0.69206(5) 0.0175(3) Uani 1 1 d . . .
N6 N 0.36048(9) 0.71560(9) 0.54493(5) 0.0191(3) Uani 1 1 d . . .
Ni1 Ni 0.026900(13) 0.233122(13) 0.351378(8) 0.01511(5) Uani 1 1 d . . .
Ni2 Ni 0.466944(13) 0.726833(13) 0.642304(8) 0.01577(5) Uani 1 1 d . . .
O1 O 0.22532(9) 0.25189(9) 0.54615(5) 0.0283(3) Uani 1 1 d . . .
O2 O 0.29465(13) 0.21854(11) 0.63009(6) 0.0461(5) Uani 1 1 d . . .
O3 O 0.32291(9) 0.13586(10) 0.55580(6) 0.0335(3) Uani 1 1 d . . .
O4 O 0.25292(9) 0.74223(9) 0.45571(5) 0.0258(3) Uani 1 1 d . . .
O5 O 0.17082(12) 0.73084(10) 0.37358(6) 0.0430(4) Uani 1 1 d . . .
O6 O 0.17705(11) 0.61459(10) 0.43344(7) 0.0402(4) Uani 1 1 d . . .
P1 P 0.01622(3) 0.16354(3) 0.281277(15) 0.01638(8) Uani 1 1 d . . .
P2 P 0.05148(3) 0.28902(3) 0.425319(15) 0.01511(8) Uani 1 1 d . . .
P3 P 0.49359(3) 0.64669(3) 0.707409(16) 0.01656(8) Uani 1 1 d . . .
P4 P 0.42534(3) 0.79299(3) 0.573458(16) 0.01715(8) Uani 1 1 d . . .
S1 S 0.26645(3) 0.18958(3) 0.579919(16) 0.02245(9) Uani 1 1 d . . .
S2 S 0.21633(3) 0.68849(3) 0.415155(17) 0.02239(9) Uani 1 1 d . . .
H6N H 0.3290(16) 0.7214(16) 0.5171(10) 0.030(6) Uiso 1 1 d . . .
H3N H 0.1639(15) 0.2344(15) 0.4768(10) 0.028(6) Uiso 1 1 d . . .
H1 H -0.0372(18) 0.2869(18) 0.3365(11) 0.045(8) Uiso 1 1 d . . .
H2 H 0.5200(19) 0.788(2) 0.6603(12) 0.057(9) Uiso 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 N2 1.287(2) . ?
C1 N1 1.406(2) . ?
C1 C2 1.529(2) . ?
C2 C3 1.497(2) . ?
C2 C6 1.550(2) . ?
C2 C8 1.554(3) . ?
C3 C4 1.335(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.458(2) . ?
C4 H4 0.9300 . ?
C5 N1 1.335(2) . ?
C5 N3 1.340(2) . ?
C6 C7 1.520(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.524(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C12 1.530(3) . ?
C10 C13 1.530(3) . ?
C10 C11 1.535(3) . ?
C10 P1 1.8617(18) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.524(3) . ?
C14 C16 1.531(3) . ?
C14 C17 1.536(3) . ?
C14 P1 1.8609(17) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C20 1.531(2) . ?
C18 C19 1.534(2) . ?
C18 C21 1.541(3) . ?
C18 P2 1.8629(18) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.530(3) . ?
C22 C24 1.530(3) . ?
C22 C25 1.540(3) . ?
C22 P2 1.8566(17) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 F2 1.325(2) . ?
C26 F1 1.325(2) . ?
C26 F3 1.351(3) . ?
C26 S1 1.824(2) . ?
C27 N5 1.286(2) . ?
C27 N4 1.409(2) . ?
C27 C28 1.527(2) . ?
C28 C29 1.500(2) . ?
C28 C34 1.542(3) . ?
C28 C32 1.554(3) . ?
C29 C30 1.334(2) . ?
C29 H29 0.9300 . ?
C30 C31 1.460(2) . ?
C30 H30 0.9300 . ?
C31 N4 1.332(2) . ?
C31 N6 1.343(2) . ?
C32 C33 1.519(3) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.516(4) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.529(3) . ?
C36 C39 1.537(3) . ?
C36 C38 1.539(3) . ?
C36 P3 1.8623(18) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C43 1.534(3) . ?
C40 C42 1.538(3) . ?
C40 C41 1.542(3) . ?
C40 P3 1.8609(18) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 C45 1.521(3) . ?
C44 C46 1.534(3) . ?
C44 C47 1.548(3) . ?
C44 P4 1.8582(18) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 C49 1.531(3) . ?
C48 C51 1.532(3) . ?
C48 C50 1.535(3) . ?
C48 P4 1.8636(18) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 F5 1.323(3) . ?
C52 F 1.328(3) . ?
C52 F4 1.343(3) . ?
C52 S2 1.815(2) . ?
N1 Ni1 1.9022(14) . ?
N2 P1 1.7303(15) . ?
N3 P2 1.7429(14) . ?
N3 H3N 0.86(3) . ?
N4 Ni2 1.9041(13) . ?
N5 P3 1.7236(14) . ?
N6 P4 1.7404(15) . ?
N6 H6N 0.86(3) . ?
Ni1 P2 2.1431(5) . ?
Ni1 P1 2.1461(5) . ?
Ni1 H1 1.37(3) . ?
Ni2 P3 2.1468(5) . ?
Ni2 P4 2.1473(5) . ?
Ni2 H2 1.35(3) . ?
O1 S1 1.4494(14) . ?
O2 S1 1.4315(16) . ?
O3 S1 1.4452(16) . ?
O4 S2 1.4487(13) . ?
O5 S2 1.4274(15) . ?
O6 S2 1.4426(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 N1 120.33(15) . . ?
N2 C1 C2 119.52(14) . . ?
N1 C1 C2 120.10(14) . . ?
C3 C2 C1 112.57(14) . . ?
C3 C2 C6 109.11(15) . . ?
C1 C2 C6 110.24(14) . . ?
C3 C2 C8 108.38(15) . . ?
C1 C2 C8 108.17(15) . . ?
C6 C2 C8 108.25(15) . . ?
C4 C3 C2 124.23(16) . . ?
C4 C3 H3 117.9 . . ?
C2 C3 H3 117.9 . . ?
C3 C4 C5 118.53(15) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
N1 C5 N3 117.79(14) . . ?
N1 C5 C4 122.80(15) . . ?
N3 C5 C4 119.41(14) . . ?
C7 C6 C2 114.18(15) . . ?
C7 C6 H6A 108.7 . . ?
C2 C6 H6A 108.7 . . ?
C7 C6 H6B 108.7 . . ?
C2 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C2 114.52(17) . . ?
C9 C8 H8A 108.6 . . ?
C2 C8 H8A 108.6 . . ?
C9 C8 H8B 108.6 . . ?
C2 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C10 C13 108.7(2) . . ?
C12 C10 C11 109.85(19) . . ?
C13 C10 C11 108.73(17) . . ?
C12 C10 P1 114.36(14) . . ?
C13 C10 P1 105.07(13) . . ?
C11 C10 P1 109.88(13) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C16 108.43(19) . . ?
C15 C14 C17 109.4(2) . . ?
C16 C14 C17 109.47(17) . . ?
C15 C14 P1 105.21(13) . . ?
C16 C14 P1 109.86(13) . . ?
C17 C14 P1 114.22(13) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C18 C19 110.54(16) . . ?
C20 C18 C21 108.38(17) . . ?
C19 C18 C21 109.32(16) . . ?
C20 C18 P2 108.57(12) . . ?
C19 C18 P2 114.54(13) . . ?
C21 C18 P2 105.21(12) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C24 110.32(17) . . ?
C23 C22 C25 108.68(18) . . ?
C24 C22 C25 108.09(16) . . ?
C23 C22 P2 114.82(13) . . ?
C24 C22 P2 109.72(12) . . ?
C25 C22 P2 104.89(12) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
F2 C26 F1 108.30(16) . . ?
F2 C26 F3 106.87(17) . . ?
F1 C26 F3 106.51(17) . . ?
F2 C26 S1 111.49(14) . . ?
F1 C26 S1 112.54(14) . . ?
F3 C26 S1 110.84(13) . . ?
N5 C27 N4 120.37(14) . . ?
N5 C27 C28 119.11(14) . . ?
N4 C27 C28 120.52(13) . . ?
C29 C28 C27 112.51(14) . . ?
C29 C28 C34 109.22(15) . . ?
C27 C28 C34 109.02(14) . . ?
C29 C28 C32 108.66(14) . . ?
C27 C28 C32 109.10(15) . . ?
C34 C28 C32 108.25(16) . . ?
C30 C29 C28 124.29(15) . . ?
C30 C29 H29 117.9 . . ?
C28 C29 H29 117.9 . . ?
C29 C30 C31 118.52(15) . . ?
C29 C30 H30 120.7 . . ?
C31 C30 H30 120.7 . . ?
N4 C31 N6 117.42(14) . . ?
N4 C31 C30 123.00(14) . . ?
N6 C31 C30 119.58(14) . . ?
C33 C32 C28 115.11(16) . . ?
C33 C32 H32A 108.5 . . ?
C28 C32 H32A 108.5 . . ?
C33 C32 H32B 108.5 . . ?
C28 C32 H32B 108.5 . . ?
H32A C32 H32B 107.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C28 114.14(18) . . ?
C35 C34 H34A 108.7 . . ?
C28 C34 H34A 108.7 . . ?
C35 C34 H34B 108.7 . . ?
C28 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C39 108.61(17) . . ?
C37 C36 C38 110.34(16) . . ?
C39 C36 C38 108.84(17) . . ?
C37 C36 P3 110.82(14) . . ?
C39 C36 P3 104.81(12) . . ?
C38 C36 P3 113.17(13) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C43 C40 C42 110.10(16) . . ?
C43 C40 C41 109.16(16) . . ?
C42 C40 C41 109.29(17) . . ?
C43 C40 P3 113.69(13) . . ?
C42 C40 P3 109.72(13) . . ?
C41 C40 P3 104.69(12) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C46 109.77(18) . . ?
C45 C44 C47 108.6(2) . . ?
C46 C44 C47 107.62(18) . . ?
C45 C44 P4 115.38(14) . . ?
C46 C44 P4 109.39(14) . . ?
C47 C44 P4 105.78(13) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 C51 109.62(18) . . ?
C49 C48 C50 110.34(16) . . ?
C51 C48 C50 108.71(18) . . ?
C49 C48 P4 114.13(14) . . ?
C51 C48 P4 105.06(13) . . ?
C50 C48 P4 108.75(13) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
F5 C52 F 109.6(2) . . ?
F5 C52 F4 107.12(19) . . ?
F C52 F4 106.2(2) . . ?
F5 C52 S2 112.08(17) . . ?
F C52 S2 111.09(15) . . ?
F4 C52 S2 110.59(18) . . ?
C5 N1 C1 121.28(14) . . ?
C5 N1 Ni1 120.11(11) . . ?
C1 N1 Ni1 118.61(11) . . ?
C1 N2 P1 114.38(12) . . ?
C5 N3 P2 117.02(11) . . ?
C5 N3 H3N 119.3(17) . . ?
P2 N3 H3N 123.7(17) . . ?
C31 N4 C27 121.03(13) . . ?
C31 N4 Ni2 120.53(11) . . ?
C27 N4 Ni2 118.44(10) . . ?
C27 N5 P3 114.47(11) . . ?
C31 N6 P4 117.29(11) . . ?
C31 N6 H6N 116.9(17) . . ?
P4 N6 H6N 125.2(17) . . ?
N1 Ni1 P2 86.60(4) . . ?
N1 Ni1 P1 84.79(4) . . ?
P2 Ni1 P1 171.382(19) . . ?
N1 Ni1 H1 178.3(12) . . ?
P2 Ni1 H1 93.9(12) . . ?
P1 Ni1 H1 94.7(12) . . ?
N4 Ni2 P3 84.71(4) . . ?
N4 Ni2 P4 86.39(4) . . ?
P3 Ni2 P4 171.013(19) . . ?
N4 Ni2 H2 178.6(14) . . ?
P3 Ni2 H2 94.3(13) . . ?
P4 Ni2 H2 94.7(13) . . ?
N2 P1 C14 103.35(8) . . ?
N2 P1 C10 103.43(8) . . ?
C14 P1 C10 114.04(8) . . ?
N2 P1 Ni1 101.81(5) . . ?
C14 P1 Ni1 115.89(6) . . ?
C10 P1 Ni1 115.65(6) . . ?
N3 P2 C22 102.70(7) . . ?
N3 P2 C18 102.94(7) . . ?
C22 P2 C18 115.58(8) . . ?
N3 P2 Ni1 98.24(5) . . ?
C22 P2 Ni1 117.37(6) . . ?
C18 P2 Ni1 115.84(6) . . ?
N5 P3 C40 102.94(8) . . ?
N5 P3 C36 102.60(8) . . ?
C40 P3 C36 114.20(8) . . ?
N5 P3 Ni2 101.99(5) . . ?
C40 P3 Ni2 116.93(6) . . ?
C36 P3 Ni2 115.19(6) . . ?
N6 P4 C44 102.88(8) . . ?
N6 P4 C48 103.06(8) . . ?
C44 P4 C48 114.37(9) . . ?
N6 P4 Ni2 98.25(5) . . ?
C44 P4 Ni2 119.12(6) . . ?
C48 P4 Ni2 115.12(6) . . ?
O2 S1 O3 116.04(11) . . ?
O2 S1 O1 115.60(10) . . ?
O3 S1 O1 114.01(9) . . ?
O2 S1 C26 103.02(11) . . ?
O3 S1 C26 102.71(9) . . ?
O1 S1 C26 102.75(9) . . ?
O5 S2 O6 115.45(11) . . ?
O5 S2 O4 115.47(9) . . ?
O6 S2 O4 113.34(10) . . ?
O5 S2 C52 105.20(11) . . ?
O6 S2 C52 101.89(11) . . ?
O4 S2 C52 103.25(10) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        30.96
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         2.121
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.074
####################################################################### 
# 
# 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_ycg-126_a
_database_code_depnum_ccdc_archive 'CCDC 1909961'
loop_
_audit_author_name
_audit_author_address
'Changguang Yao'
;KAUST
China
;
_audit_update_record             
;
2019-04-14 deposited with the CCDC.	2019-08-05 downloaded from the CCDC.
;
_audit_creation_date             2019-03-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        Orthorhombic
_chemical_formula_moiety         'C30 H60 N3 Ni P2, C F3 O3 S'
_chemical_formula_sum            'C31 H60 F3 N3 Ni O3 P2 S'
_chemical_formula_weight         732.53
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
F F 0.0171 0.0103 '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'
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -z-1/2'

_cell_length_a                   18.9717(11)
_cell_length_b                   16.9554(8)
_cell_length_c                   23.0770(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7423.2(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    120.01
_cell_measurement_theta_max      30.88
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.900
_shelx_estimated_absorpt_T_min   0.870
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            141672
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.042
_diffrn_reflns_theta_min         1.837
_diffrn_ambient_temperature      120.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8580
_reflns_number_total             11859
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.527
_refine_diff_density_min         -1.543
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         11859
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0583
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0746P)²+15.9489P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1518
_refine_ls_wR_factor_ref         0.1736
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C6(H6), C9(H9), C12(H12)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,
 H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C),
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.57936(13) 0.39204(14) 0.33798(11) 0.0184(4) Uani 1 1 d . . . . .
C2 C 0.51595(13) 0.43431(15) 0.31182(12) 0.0205(5) Uani 1 1 d . . . . .
C3 C 0.45716(13) 0.43640(15) 0.35509(12) 0.0211(5) Uani 1 1 d . . . . .
H3 H 0.418464 0.469923 0.346384 0.025 Uiso 1 1 calc R . . . .
C4 C 0.45357(14) 0.39605(17) 0.40458(12) 0.0230(5) Uani 1 1 d . . . . .
C5 C 0.51417(13) 0.34640(15) 0.42059(11) 0.0201(5) Uani 1 1 d . . . . .
C6 C 0.48702(15) 0.38464(18) 0.25874(13) 0.0271(6) Uani 1 1 d . . . . .
H6 H 0.439148 0.406339 0.250091 0.033 Uiso 1 1 calc R . . . .
C7 C 0.47574(17) 0.29784(18) 0.27409(16) 0.0339(7) Uani 1 1 d . . . . .
H7A H 0.521240 0.273372 0.283089 0.051 Uiso 1 1 calc GR . . . .
H7B H 0.454106 0.270551 0.241152 0.051 Uiso 1 1 calc GR . . . .
H7C H 0.444639 0.293961 0.307880 0.051 Uiso 1 1 calc GR . . . .
C8 C 0.52917(17) 0.3929(2) 0.20279(14) 0.0357(7) Uani 1 1 d . . . . .
H8A H 0.536694 0.448977 0.194393 0.054 Uiso 1 1 calc GR . . . .
H8B H 0.503053 0.368590 0.170819 0.054 Uiso 1 1 calc GR . . . .
H8C H 0.574836 0.366620 0.207211 0.054 Uiso 1 1 calc GR . . . .
C9 C 0.53597(15) 0.51986(16) 0.29342(12) 0.0240(5) Uani 1 1 d . . . . .
H9 H 0.575637 0.516231 0.265005 0.029 Uiso 1 1 calc R . . . .
C10 C 0.47524(17) 0.56404(19) 0.26394(14) 0.0328(6) Uani 1 1 d . . . . .
H10A H 0.459924 0.534668 0.229597 0.049 Uiso 1 1 calc GR . . . .
H10B H 0.491242 0.616668 0.252321 0.049 Uiso 1 1 calc GR . . . .
H10C H 0.435734 0.569005 0.291055 0.049 Uiso 1 1 calc GR . . . .
C11 C 0.56210(18) 0.56674(18) 0.34555(15) 0.0323(6) Uani 1 1 d . . . . .
H11A H 0.524374 0.570538 0.374423 0.049 Uiso 1 1 calc GR . . . .
H11B H 0.575824 0.619812 0.333078 0.049 Uiso 1 1 calc GR . . . .
H11C H 0.602893 0.539993 0.362650 0.049 Uiso 1 1 calc GR . . . .
C12 C 0.38874(15) 0.39911(18) 0.44287(13) 0.0276(6) Uani 1 1 d . . . . .
H12 H 0.357143 0.440493 0.426184 0.033 Uiso 1 1 calc R . . . .
C13 C 0.40295(18) 0.4227(2) 0.50505(14) 0.0333(6) Uani 1 1 d . . . . .
H13A H 0.426640 0.379322 0.525222 0.050 Uiso 1 1 calc GR . . . .
H13B H 0.358237 0.434544 0.524461 0.050 Uiso 1 1 calc GR . . . .
H13C H 0.433161 0.469597 0.505706 0.050 Uiso 1 1 calc GR . . . .
C14 C 0.34765(16) 0.3210(2) 0.44039(16) 0.0372(7) Uani 1 1 d . . . . .
H14A H 0.334390 0.309722 0.400193 0.056 Uiso 1 1 calc GR . . . .
H14B H 0.305039 0.325298 0.464192 0.056 Uiso 1 1 calc GR . . . .
H14C H 0.377324 0.278210 0.455213 0.056 Uiso 1 1 calc GR . . . .
C15 C 0.77830(14) 0.41381(18) 0.36028(13) 0.0255(5) Uani 1 1 d . . . . .
C16 C 0.84677(17) 0.3728(2) 0.37672(18) 0.0433(8) Uani 1 1 d . . . . .
H16A H 0.868397 0.350047 0.341969 0.065 Uiso 1 1 calc GR . . . .
H16B H 0.836888 0.330774 0.404719 0.065 Uiso 1 1 calc GR . . . .
H16C H 0.879132 0.411174 0.394066 0.065 Uiso 1 1 calc GR . . . .
C17 C 0.79297(19) 0.4765(2) 0.31351(15) 0.0383(7) Uani 1 1 d . . . . .
H17A H 0.826813 0.515152 0.328450 0.057 Uiso 1 1 calc GR . . . .
H17B H 0.748900 0.503287 0.303342 0.057 Uiso 1 1 calc GR . . . .
H17C H 0.812545 0.450964 0.278979 0.057 Uiso 1 1 calc GR . . . .
C18 C 0.74719(19) 0.4551(2) 0.41308(16) 0.0414(8) Uani 1 1 d . . . . .
H18A H 0.741538 0.416905 0.444633 0.062 Uiso 1 1 calc GR . . . .
H18B H 0.701142 0.477398 0.403031 0.062 Uiso 1 1 calc GR . . . .
H18C H 0.778894 0.497438 0.425535 0.062 Uiso 1 1 calc GR . . . .
C19 C 0.73840(15) 0.26887(17) 0.28181(12) 0.0243(5) Uani 1 1 d . . . . .
C20 C 0.67210(18) 0.2236(2) 0.26394(17) 0.0388(8) Uani 1 1 d . . . . .
H20A H 0.685237 0.179758 0.238459 0.058 Uiso 1 1 calc GR . . . .
H20B H 0.639986 0.259135 0.243342 0.058 Uiso 1 1 calc GR . . . .
H20C H 0.648633 0.202898 0.298580 0.058 Uiso 1 1 calc GR . . . .
C21 C 0.79085(19) 0.2089(2) 0.30759(15) 0.0381(7) Uani 1 1 d . . . . .
H21A H 0.770943 0.186064 0.343005 0.057 Uiso 1 1 calc GR . . . .
H21B H 0.835265 0.235619 0.316790 0.057 Uiso 1 1 calc GR . . . .
H21C H 0.799686 0.166865 0.279351 0.057 Uiso 1 1 calc GR . . . .
C22 C 0.77059(19) 0.3077(2) 0.22852(14) 0.0344(7) Uani 1 1 d . . . . .
H22A H 0.779856 0.267553 0.198954 0.052 Uiso 1 1 calc GR . . . .
H22B H 0.814897 0.333603 0.239255 0.052 Uiso 1 1 calc GR . . . .
H22C H 0.737730 0.347045 0.213044 0.052 Uiso 1 1 calc GR . . . .
C23 C 0.60962(15) 0.28870(17) 0.55477(12) 0.0264(5) Uani 1 1 d . . . . .
C24 C 0.61178(18) 0.37958(18) 0.54934(14) 0.0314(6) Uani 1 1 d . . . . .
H24A H 0.564602 0.399277 0.539884 0.047 Uiso 1 1 calc GR . . . .
H24B H 0.644754 0.394528 0.518555 0.047 Uiso 1 1 calc GR . . . .
H24C H 0.627362 0.402519 0.586158 0.047 Uiso 1 1 calc GR . . . .
C25 C 0.5537(2) 0.2669(2) 0.59909(14) 0.0374(7) Uani 1 1 d . . . . .
H25A H 0.562110 0.296241 0.635028 0.056 Uiso 1 1 calc GR . . . .
H25B H 0.555989 0.210189 0.606986 0.056 Uiso 1 1 calc GR . . . .
H25C H 0.507017 0.280285 0.583839 0.056 Uiso 1 1 calc GR . . . .
C26 C 0.68301(19) 0.2619(2) 0.57385(16) 0.0381(7) Uani 1 1 d . . . . .
H26A H 0.717037 0.273008 0.542956 0.057 Uiso 1 1 calc GR . . . .
H26B H 0.682325 0.205169 0.581819 0.057 Uiso 1 1 calc GR . . . .
H26C H 0.696704 0.290485 0.609022 0.057 Uiso 1 1 calc GR . . . .
C27 C 0.56319(18) 0.14670(17) 0.47719(15) 0.0328(7) Uani 1 1 d . . . . .
C28 C 0.49207(18) 0.1290(2) 0.50639(17) 0.0374(7) Uani 1 1 d . . . . .
H28A H 0.476763 0.075621 0.496018 0.056 Uiso 1 1 calc GR . . . .
H28B H 0.456829 0.167253 0.493217 0.056 Uiso 1 1 calc GR . . . .
H28C H 0.497298 0.132798 0.548547 0.056 Uiso 1 1 calc GR . . . .
C29 C 0.6224(2) 0.0956(2) 0.50417(19) 0.0435(8) Uani 1 1 d . . . . .
H29A H 0.623746 0.104274 0.546148 0.065 Uiso 1 1 calc GR . . . .
H29B H 0.667809 0.110495 0.487190 0.065 Uiso 1 1 calc GR . . . .
H29C H 0.612986 0.039831 0.496258 0.065 Uiso 1 1 calc GR . . . .
C30 C 0.5580(2) 0.1285(2) 0.41283(16) 0.0437(8) Uani 1 1 d . . . . .
H30A H 0.548859 0.072045 0.407473 0.065 Uiso 1 1 calc GR . . . .
H30B H 0.602413 0.142542 0.393770 0.065 Uiso 1 1 calc GR . . . .
H30C H 0.519393 0.159037 0.395766 0.065 Uiso 1 1 calc GR . . . .
C31 C 0.6620(2) 0.5780(2) 0.12217(19) 0.0493(9) Uani 1 1 d . . . . .
F1 F 0.6517(2) 0.64416(17) 0.15238(17) 0.0965(13) Uani 1 1 d . . . . .
F2 F 0.59968(14) 0.54405(17) 0.11188(13) 0.0648(8) Uani 1 1 d . . . . .
F3 F 0.68847(17) 0.59707(18) 0.07058(11) 0.0682(8) Uani 1 1 d . . . . .
N1 N 0.57644(11) 0.35049(13) 0.38649(9) 0.0185(4) Uani 1 1 d . . . . .
N2 N 0.64215(11) 0.39306(13) 0.31021(10) 0.0194(4) Uani 1 1 d . . . . .
N3 N 0.51230(12) 0.30089(14) 0.46517(10) 0.0222(4) Uani 1 1 d . . . . .
Ni1 Ni 0.65573(2) 0.29081(2) 0.41223(2) 0.01980(9) Uani 1 1 d . . . . .
O1 O 0.68006(14) 0.49362(18) 0.21221(12) 0.0475(7) Uani 1 1 d . . . . .
O2 O 0.72503(19) 0.44564(19) 0.12191(16) 0.0636(9) Uani 1 1 d . . . . .
O3 O 0.78311(15) 0.5544(2) 0.17062(12) 0.0520(7) Uani 1 1 d . . . . .
P1 P 0.71105(3) 0.33823(4) 0.34025(3) 0.01960(13) Uani 1 1 d . . . . .
P2 P 0.58907(4) 0.25200(4) 0.48062(3) 0.02113(14) Uani 1 1 d . . . . .
S1 S 0.71899(4) 0.51188(5) 0.16171(4) 0.03565(18) Uani 1 1 d . . . . .
H2 H 0.648(2) 0.423(2) 0.2807(19) 0.044(12) Uiso 1 1 d . . . . .
H1 H 0.712(2) 0.245(3) 0.428(2) 0.060(14) Uiso 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 1.525(3) . ?
C1 N1 1.324(3) . ?
C1 N2 1.353(3) . ?
C2 C3 1.497(4) . ?
C2 C6 1.585(4) . ?
C2 C9 1.559(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.333(4) . ?
C4 C5 1.472(4) . ?
C4 C12 1.515(4) . ?
C5 N1 1.421(3) . ?
C5 N3 1.286(4) . ?
C6 H6 1.0000 . ?
C6 C7 1.529(4) . ?
C6 C8 1.525(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 1.0000 . ?
C9 C10 1.533(4) . ?
C9 C11 1.525(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12 1.0000 . ?
C12 C13 1.514(4) . ?
C12 C14 1.538(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.522(4) . ?
C15 C17 1.540(4) . ?
C15 C18 1.524(4) . ?
C15 P1 1.866(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.530(4) . ?
C19 C21 1.542(4) . ?
C19 C22 1.523(4) . ?
C19 P1 1.863(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.547(4) . ?
C23 C25 1.519(4) . ?
C23 C26 1.529(4) . ?
C23 P2 1.862(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.538(4) . ?
C27 C29 1.548(5) . ?
C27 C30 1.520(5) . ?
C27 P2 1.853(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 F1 1.335(5) . ?
C31 F2 1.337(5) . ?
C31 F3 1.332(5) . ?
C31 S1 1.806(4) . ?
N1 Ni1 1.908(2) . ?
N2 P1 1.747(2) . ?
N2 H2 0.86(4) . ?
N3 P2 1.713(2) . ?
Ni1 P1 2.1229(7) . ?
Ni1 P2 2.1268(8) . ?
Ni1 H1 1.37(5) . ?
O1 S1 1.414(3) . ?
O2 S1 1.455(3) . ?
O3 S1 1.429(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 123.5(2) . . ?
N1 C1 N2 116.4(2) . . ?
N2 C1 C2 120.1(2) . . ?
C1 C2 C6 109.2(2) . . ?
C1 C2 C9 110.7(2) . . ?
C3 C2 C1 109.6(2) . . ?
C3 C2 C6 105.7(2) . . ?
C3 C2 C9 109.9(2) . . ?
C9 C2 C6 111.6(2) . . ?
C2 C3 H3 116.7 . . ?
C4 C3 C2 126.7(2) . . ?
C4 C3 H3 116.7 . . ?
C3 C4 C5 117.9(2) . . ?
C3 C4 C12 121.6(2) . . ?
C5 C4 C12 120.5(2) . . ?
N1 C5 C4 118.8(2) . . ?
N3 C5 C4 121.5(2) . . ?
N3 C5 N1 119.7(2) . . ?
C2 C6 H6 105.9 . . ?
C7 C6 C2 112.4(2) . . ?
C7 C6 H6 105.9 . . ?
C8 C6 C2 115.1(2) . . ?
C8 C6 H6 105.9 . . ?
C8 C6 C7 111.0(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 C9 H9 107.7 . . ?
C10 C9 C2 113.1(2) . . ?
C10 C9 H9 107.7 . . ?
C11 C9 C2 110.4(2) . . ?
C11 C9 H9 107.7 . . ?
C11 C9 C10 109.9(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4 C12 H12 106.6 . . ?
C4 C12 C14 111.1(3) . . ?
C13 C12 C4 114.7(3) . . ?
C13 C12 H12 106.6 . . ?
C13 C12 C14 110.7(3) . . ?
C14 C12 H12 106.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C17 109.6(3) . . ?
C16 C15 C18 109.9(3) . . ?
C16 C15 P1 109.4(2) . . ?
C17 C15 P1 115.1(2) . . ?
C18 C15 C17 108.3(3) . . ?
C18 C15 P1 104.4(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C21 107.7(3) . . ?
C20 C19 P1 106.4(2) . . ?
C21 C19 P1 108.5(2) . . ?
C22 C19 C20 109.2(3) . . ?
C22 C19 C21 109.8(3) . . ?
C22 C19 P1 115.0(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 P2 105.3(2) . . ?
C25 C23 C24 108.4(3) . . ?
C25 C23 C26 111.7(3) . . ?
C25 C23 P2 113.0(2) . . ?
C26 C23 C24 107.1(3) . . ?
C26 C23 P2 110.9(2) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C29 110.5(3) . . ?
C28 C27 P2 113.7(2) . . ?
C29 C27 P2 109.2(2) . . ?
C30 C27 C28 109.4(3) . . ?
C30 C27 C29 109.0(3) . . ?
C30 C27 P2 104.8(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
F1 C31 F2 109.0(4) . . ?
F1 C31 S1 110.2(3) . . ?
F2 C31 S1 110.6(3) . . ?
F3 C31 F1 108.6(4) . . ?
F3 C31 F2 106.2(3) . . ?
F3 C31 S1 112.1(3) . . ?
C1 N1 C5 121.9(2) . . ?
C1 N1 Ni1 120.83(17) . . ?
C5 N1 Ni1 117.20(17) . . ?
C1 N2 P1 117.63(19) . . ?
C1 N2 H2 120(3) . . ?
P1 N2 H2 122(3) . . ?
C5 N3 P2 115.67(19) . . ?
N1 Ni1 P1 86.87(7) . . ?
N1 Ni1 P2 85.78(7) . . ?
N1 Ni1 H1 176(2) . . ?
P1 Ni1 P2 172.64(3) . . ?
P1 Ni1 H1 92(2) . . ?
P2 Ni1 H1 95(2) . . ?
C15 P1 Ni1 113.84(10) . . ?
C19 P1 C15 114.98(13) . . ?
C19 P1 Ni1 117.71(9) . . ?
N2 P1 C15 104.13(12) . . ?
N2 P1 C19 104.89(12) . . ?
N2 P1 Ni1 98.17(8) . . ?
C23 P2 Ni1 117.00(10) . . ?
C27 P2 C23 114.62(15) . . ?
C27 P2 Ni1 115.09(10) . . ?
N3 P2 C23 101.97(12) . . ?
N3 P2 C27 103.42(14) . . ?
N3 P2 Ni1 101.61(8) . . ?
O1 S1 C31 103.87(19) . . ?
O1 S1 O2 113.1(2) . . ?
O1 S1 O3 115.88(18) . . ?
O2 S1 C31 101.98(19) . . ?
O3 S1 C31 105.61(19) . . ?
O3 S1 O2 114.4(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C17 H17B O1 0.98 2.48 3.184(5) 128.4 .
C28 H28B N3 0.98 2.58 3.090(4) 112.4 .
N2 H2 O1 0.86(4) 2.07(4) 2.922(3) 171(4) .

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 -11.8(4) . . . . ?
C1 C2 C6 C7 50.2(3) . . . . ?
C1 C2 C6 C8 -78.2(3) . . . . ?
C1 C2 C9 C10 177.1(2) . . . . ?
C1 C2 C9 C11 -59.3(3) . . . . ?
C1 N2 P1 C15 -116.3(2) . . . . ?
C1 N2 P1 C19 122.6(2) . . . . ?
C1 N2 P1 Ni1 0.9(2) . . . . ?
C2 C1 N1 C5 -4.4(4) . . . . ?
C2 C1 N1 Ni1 173.70(18) . . . . ?
C2 C1 N2 P1 -176.01(18) . . . . ?
C2 C3 C4 C5 2.8(4) . . . . ?
C2 C3 C4 C12 -175.8(3) . . . . ?
C3 C2 C6 C7 -67.6(3) . . . . ?
C3 C2 C6 C8 164.0(2) . . . . ?
C3 C2 C9 C10 -61.7(3) . . . . ?
C3 C2 C9 C11 61.8(3) . . . . ?
C3 C4 C5 N1 7.1(4) . . . . ?
C3 C4 C5 N3 -174.3(3) . . . . ?
C3 C4 C12 C13 -125.4(3) . . . . ?
C3 C4 C12 C14 108.1(3) . . . . ?
C4 C5 N1 C1 -6.2(4) . . . . ?
C4 C5 N1 Ni1 175.60(18) . . . . ?
C4 C5 N3 P2 -175.8(2) . . . . ?
C5 C4 C12 C13 56.1(4) . . . . ?
C5 C4 C12 C14 -70.4(3) . . . . ?
C5 N3 P2 C23 119.8(2) . . . . ?
C5 N3 P2 C27 -120.9(2) . . . . ?
C5 N3 P2 Ni1 -1.3(2) . . . . ?
C6 C2 C3 C4 105.8(3) . . . . ?
C6 C2 C9 C10 55.2(3) . . . . ?
C6 C2 C9 C11 178.8(2) . . . . ?
C9 C2 C3 C4 -133.6(3) . . . . ?
C9 C2 C6 C7 172.9(2) . . . . ?
C9 C2 C6 C8 44.5(3) . . . . ?
C12 C4 C5 N1 -174.4(2) . . . . ?
C12 C4 C5 N3 4.3(4) . . . . ?
C16 C15 P1 C19 -55.4(3) . . . . ?
C16 C15 P1 N2 -169.6(2) . . . . ?
C16 C15 P1 Ni1 84.7(2) . . . . ?
C17 C15 P1 C19 68.5(3) . . . . ?
C17 C15 P1 N2 -45.7(3) . . . . ?
C17 C15 P1 Ni1 -151.4(2) . . . . ?
C18 C15 P1 C19 -173.0(2) . . . . ?
C18 C15 P1 N2 72.8(2) . . . . ?
C18 C15 P1 Ni1 -32.9(2) . . . . ?
C20 C19 P1 C15 -169.1(2) . . . . ?
C20 C19 P1 N2 -55.3(2) . . . . ?
C20 C19 P1 Ni1 52.5(2) . . . . ?
C21 C19 P1 C15 75.3(2) . . . . ?
C21 C19 P1 N2 -170.9(2) . . . . ?
C21 C19 P1 Ni1 -63.1(2) . . . . ?
C22 C19 P1 C15 -48.0(3) . . . . ?
C22 C19 P1 N2 65.8(2) . . . . ?
C22 C19 P1 Ni1 173.57(19) . . . . ?
C24 C23 P2 C27 -166.7(2) . . . . ?
C24 C23 P2 N3 -55.7(2) . . . . ?
C24 C23 P2 Ni1 54.1(2) . . . . ?
C25 C23 P2 C27 -48.6(3) . . . . ?
C25 C23 P2 N3 62.4(2) . . . . ?
C25 C23 P2 Ni1 172.23(19) . . . . ?
C26 C23 P2 C27 77.7(3) . . . . ?
C26 C23 P2 N3 -171.3(2) . . . . ?
C26 C23 P2 Ni1 -61.5(2) . . . . ?
C28 C27 P2 C23 67.3(3) . . . . ?
C28 C27 P2 N3 -42.8(3) . . . . ?
C28 C27 P2 Ni1 -152.7(2) . . . . ?
C29 C27 P2 C23 -56.7(3) . . . . ?
C29 C27 P2 N3 -166.8(2) . . . . ?
C29 C27 P2 Ni1 83.3(3) . . . . ?
C30 C27 P2 C23 -173.3(2) . . . . ?
C30 C27 P2 N3 76.5(3) . . . . ?
C30 C27 P2 Ni1 -33.3(3) . . . . ?
F1 C31 S1 O1 63.5(4) . . . . ?
F1 C31 S1 O2 -178.7(4) . . . . ?
F1 C31 S1 O3 -58.9(4) . . . . ?
F2 C31 S1 O1 -57.0(4) . . . . ?
F2 C31 S1 O2 60.7(4) . . . . ?
F2 C31 S1 O3 -179.4(3) . . . . ?
F3 C31 S1 O1 -175.4(3) . . . . ?
F3 C31 S1 O2 -57.6(3) . . . . ?
F3 C31 S1 O3 62.2(3) . . . . ?
N1 C1 C2 C3 12.5(3) . . . . ?
N1 C1 C2 C6 -102.8(3) . . . . ?
N1 C1 C2 C9 133.9(3) . . . . ?
N1 C1 N2 P1 1.4(3) . . . . ?
N1 C5 N3 P2 2.8(3) . . . . ?
N2 C1 C2 C3 -170.3(2) . . . . ?
N2 C1 C2 C6 74.4(3) . . . . ?
N2 C1 C2 C9 -48.9(3) . . . . ?
N2 C1 N1 C5 178.2(2) . . . . ?
N2 C1 N1 Ni1 -3.6(3) . . . . ?
N3 C5 N1 C1 175.1(2) . . . . ?
N3 C5 N1 Ni1 -3.1(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_ycg-91
_database_code_depnum_ccdc_archive 'CCDC 1891946'
loop_
_audit_author_name
_audit_author_address
'Changguang Yao'
;KAUST
China
;
_audit_update_record             
;
2019-08-01 deposited with the CCDC.	2019-08-05 downloaded from the CCDC.
;
_audit_creation_date             2019-07-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        Triclinic
_chemical_formula_moiety         'C18 H B F15 O, C27 H54 N3 Ni P2'
_chemical_formula_sum            'C45 H55 B F15 N3 Ni O P2'
_chemical_formula_weight         1070.38
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3830(12)
_cell_length_b                   15.396(2)
_cell_length_c                   18.138(2)
_cell_angle_alpha                83.562(4)
_cell_angle_beta                 87.383(4)
_cell_angle_gamma                86.027(4)
_cell_volume                     2595.5(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9184
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      31.071
_cell_measurement_theta_min      2.415
_shelx_estimated_absorpt_T_max   0.925
_shelx_estimated_absorpt_T_min   0.902
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6051
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            91445
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.108
_diffrn_reflns_theta_min         2.415
_diffrn_ambient_temperature      130.(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                14583
_reflns_number_total             16508
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         16508
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0392
_refine_ls_restrained_S_all      1.071
_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)+(0.0358P)²+1.7160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1051
_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 Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C8(H8A,H8B), C10(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
B1 B 0.78976(15) 0.09627(9) 0.25256(8) 0.0177(2) Uani 1 1 d . . . . .
C1 C 0.00617(13) 0.79729(8) 0.18630(6) 0.0154(2) Uani 1 1 d . . . . .
C2 C -0.06727(14) 0.84126(8) 0.11858(7) 0.0176(2) Uani 1 1 d . . . . .
C3 C -0.05127(14) 0.78571(9) 0.05610(7) 0.0195(2) Uani 1 1 d . . . . .
H3 H -0.083353 0.811055 0.009088 0.023 Uiso 1 1 calc R . . . .
C4 C 0.00443(14) 0.70336(9) 0.06091(7) 0.0191(2) Uani 1 1 d . . . . .
C5 C 0.06559(14) 0.66489(8) 0.13108(7) 0.0178(2) Uani 1 1 d . . . . .
C6 C -0.00764(18) 0.93123(9) 0.09489(8) 0.0274(3) Uani 1 1 d . . . . .
H6A H -0.060883 0.960250 0.052030 0.033 Uiso 1 1 calc R . . . .
H6B H -0.024738 0.968011 0.136220 0.033 Uiso 1 1 calc R . . . .
C7 C 0.1508(2) 0.92673(14) 0.07368(11) 0.0441(5) Uani 1 1 d . . . . .
H7A H 0.168439 0.892318 0.031509 0.066 Uiso 1 1 calc GR . . . .
H7B H 0.204698 0.898857 0.115995 0.066 Uiso 1 1 calc GR . . . .
H7C H 0.181573 0.986100 0.059855 0.066 Uiso 1 1 calc GR . . . .
C8 C -0.23034(15) 0.85441(11) 0.13777(8) 0.0267(3) Uani 1 1 d . . . . .
H8A H -0.244150 0.894122 0.177182 0.032 Uiso 1 1 calc R . . . .
H8B H -0.278248 0.883651 0.093261 0.032 Uiso 1 1 calc R . . . .
C9 C -0.30297(17) 0.77024(14) 0.16372(9) 0.0362(4) Uani 1 1 d . . . . .
H9A H -0.288956 0.729952 0.125466 0.054 Uiso 1 1 calc GR . . . .
H9B H -0.405488 0.783863 0.172530 0.054 Uiso 1 1 calc GR . . . .
H9C H -0.261166 0.742781 0.209851 0.054 Uiso 1 1 calc GR . . . .
C10 C -0.00221(17) 0.64633(9) -0.00085(7) 0.0244(3) Uani 1 1 d . . . . .
H10A H 0.087399 0.608689 -0.003501 0.029 Uiso 1 1 calc R . . . .
H10B H -0.011017 0.683659 -0.048751 0.029 Uiso 1 1 calc R . . . .
C11 C -0.12940(19) 0.58887(11) 0.01180(9) 0.0326(3) Uani 1 1 d . . . . .
H11A H -0.127497 0.549228 -0.026949 0.049 Uiso 1 1 calc GR . . . .
H11B H -0.218546 0.626050 0.009920 0.049 Uiso 1 1 calc GR . . . .
H11C H -0.123718 0.554480 0.060553 0.049 Uiso 1 1 calc GR . . . .
C12 C -0.04855(17) 0.79101(10) 0.39952(7) 0.0257(3) Uani 1 1 d . . . . .
C13 C -0.18326(18) 0.76149(12) 0.36704(9) 0.0337(3) Uani 1 1 d . . . . .
H13A H -0.159302 0.707636 0.343752 0.051 Uiso 1 1 calc GR . . . .
H13B H -0.220416 0.807511 0.329775 0.051 Uiso 1 1 calc GR . . . .
H13C H -0.256018 0.750475 0.406879 0.051 Uiso 1 1 calc GR . . . .
C14 C -0.0031(2) 0.72341(12) 0.46443(9) 0.0373(4) Uani 1 1 d . . . . .
H14A H -0.079086 0.721200 0.503374 0.056 Uiso 1 1 calc GR . . . .
H14B H 0.084830 0.740330 0.484553 0.056 Uiso 1 1 calc GR . . . .
H14C H 0.013940 0.665584 0.446765 0.056 Uiso 1 1 calc GR . . . .
C15 C -0.08152(19) 0.88108(11) 0.42725(8) 0.0310(3) Uani 1 1 d . . . . .
H15A H -0.103761 0.924703 0.385054 0.046 Uiso 1 1 calc GR . . . .
H15B H 0.001830 0.897659 0.451825 0.046 Uiso 1 1 calc GR . . . .
H15C H -0.163684 0.878401 0.462599 0.046 Uiso 1 1 calc GR . . . .
C16 C 0.24530(16) 0.85482(9) 0.33578(8) 0.0231(2) Uani 1 1 d . . . . .
C17 C 0.35936(17) 0.83048(11) 0.27665(9) 0.0304(3) Uani 1 1 d . . . . .
H17A H 0.441660 0.865928 0.278534 0.046 Uiso 1 1 calc GR . . . .
H17B H 0.318935 0.841731 0.227356 0.046 Uiso 1 1 calc GR . . . .
H17C H 0.390145 0.768266 0.286385 0.046 Uiso 1 1 calc GR . . . .
C18 C 0.3066(2) 0.82934(11) 0.41275(9) 0.0338(3) Uani 1 1 d . . . . .
H18A H 0.323572 0.765548 0.421192 0.051 Uiso 1 1 calc GR . . . .
H18B H 0.238335 0.849208 0.450840 0.051 Uiso 1 1 calc GR . . . .
H18C H 0.396892 0.856999 0.415400 0.051 Uiso 1 1 calc GR . . . .
C19 C 0.20765(18) 0.95363(10) 0.32383(10) 0.0297(3) Uani 1 1 d . . . . .
H19A H 0.293481 0.985093 0.328581 0.045 Uiso 1 1 calc GR . . . .
H19B H 0.134715 0.969777 0.361162 0.045 Uiso 1 1 calc GR . . . .
H19C H 0.170647 0.969269 0.274102 0.045 Uiso 1 1 calc GR . . . .
C20 C 0.06899(19) 0.46074(10) 0.25744(9) 0.0294(3) Uani 1 1 d . . . . .
C21 C -0.0779(3) 0.50650(14) 0.27263(15) 0.0549(6) Uani 1 1 d . . . . .
H21A H -0.112035 0.539140 0.226604 0.082 Uiso 1 1 calc GR . . . .
H21B H -0.070014 0.547038 0.310007 0.082 Uiso 1 1 calc GR . . . .
H21C H -0.145502 0.462592 0.291007 0.082 Uiso 1 1 calc GR . . . .
C22 C 0.0530(2) 0.39708(11) 0.20028(10) 0.0362(4) Uani 1 1 d . . . . .
H22A H -0.016305 0.354490 0.219431 0.054 Uiso 1 1 calc GR . . . .
H22B H 0.145673 0.366251 0.190563 0.054 Uiso 1 1 calc GR . . . .
H22C H 0.019247 0.429528 0.154082 0.054 Uiso 1 1 calc GR . . . .
C23 C 0.1248(4) 0.41153(14) 0.32916(12) 0.0616(7) Uani 1 1 d . . . . .
H23A H 0.139428 0.453413 0.364568 0.092 Uiso 1 1 calc GR . . . .
H23B H 0.215708 0.379249 0.318477 0.092 Uiso 1 1 calc GR . . . .
H23C H 0.055005 0.370319 0.350514 0.092 Uiso 1 1 calc GR . . . .
C24 C 0.37490(18) 0.51592(11) 0.19994(9) 0.0305(3) Uani 1 1 d . . . . .
C25 C 0.3926(3) 0.45007(19) 0.14414(18) 0.0685(8) Uani 1 1 d . . . . .
H25A H 0.494509 0.438039 0.132393 0.103 Uiso 1 1 calc GR . . . .
H25B H 0.344096 0.473679 0.098770 0.103 Uiso 1 1 calc GR . . . .
H25C H 0.350583 0.395683 0.164983 0.103 Uiso 1 1 calc GR . . . .
C26 C 0.4525(3) 0.4820(3) 0.26980(16) 0.1111(17) Uani 1 1 d . . . . .
H26A H 0.409780 0.428886 0.293116 0.167 Uiso 1 1 calc GR . . . .
H26B H 0.444247 0.526785 0.304409 0.167 Uiso 1 1 calc GR . . . .
H26C H 0.553584 0.468393 0.257121 0.167 Uiso 1 1 calc GR . . . .
C27 C 0.4407(2) 0.59908(16) 0.1654(2) 0.0729(9) Uani 1 1 d . . . . .
H27A H 0.542663 0.586410 0.154232 0.109 Uiso 1 1 calc GR . . . .
H27B H 0.429072 0.643510 0.200316 0.109 Uiso 1 1 calc GR . . . .
H27C H 0.392735 0.620983 0.119504 0.109 Uiso 1 1 calc GR . . . .
C28 C 0.68404(14) 0.12944(9) 0.32126(7) 0.0196(2) Uani 1 1 d . . . . .
C29 C 0.59029(15) 0.07741(10) 0.36414(8) 0.0238(3) Uani 1 1 d . . . . .
C30 C 0.49574(15) 0.10671(12) 0.41844(8) 0.0284(3) Uani 1 1 d . . . . .
C31 C 0.49397(16) 0.19235(13) 0.43236(8) 0.0309(3) Uani 1 1 d . . . . .
C32 C 0.58401(17) 0.24756(11) 0.39164(9) 0.0299(3) Uani 1 1 d . . . . .
C33 C 0.67498(15) 0.21565(10) 0.33737(8) 0.0242(3) Uani 1 1 d . . . . .
C34 C 0.94934(13) 0.13486(8) 0.25012(7) 0.0174(2) Uani 1 1 d . . . . .
C35 C 1.01654(14) 0.14967(9) 0.31366(7) 0.0206(2) Uani 1 1 d . . . . .
C36 C 1.15337(15) 0.17759(9) 0.31409(8) 0.0230(2) Uani 1 1 d . . . . .
C37 C 1.23247(14) 0.19048(9) 0.24859(9) 0.0239(3) Uani 1 1 d . . . . .
C38 C 1.17273(14) 0.17522(9) 0.18376(8) 0.0222(2) Uani 1 1 d . . . . .
C39 C 1.03577(14) 0.14684(8) 0.18603(7) 0.0187(2) Uani 1 1 d . . . . .
C40 C 0.69856(13) 0.12995(9) 0.17659(7) 0.0196(2) Uani 1 1 d . . . . .
C41 C 0.71039(15) 0.20879(10) 0.13226(8) 0.0239(3) Uani 1 1 d . . . . .
C42 C 0.63596(17) 0.23291(12) 0.06816(9) 0.0327(3) Uani 1 1 d . . . . .
C43 C 0.54303(18) 0.17729(14) 0.04566(9) 0.0371(4) Uani 1 1 d . . . . .
C44 C 0.52324(16) 0.09891(12) 0.08839(9) 0.0320(3) Uani 1 1 d . . . . .
C45 C 0.59717(14) 0.07876(10) 0.15274(8) 0.0237(3) Uani 1 1 d . . . . .
F1 F 0.58403(11) -0.00859(6) 0.35439(6) 0.0332(2) Uani 1 1 d . . . . .
F2 F 0.40447(11) 0.05284(8) 0.45597(6) 0.0412(3) Uani 1 1 d . . . . .
F3 F 0.40362(11) 0.22283(9) 0.48433(6) 0.0442(3) Uani 1 1 d . . . . .
F4 F 0.58366(13) 0.33155(8) 0.40468(7) 0.0478(3) Uani 1 1 d . . . . .
F5 F 0.75960(11) 0.27424(6) 0.29974(6) 0.0348(2) Uani 1 1 d . . . . .
F6 F 0.94975(10) 0.13589(7) 0.38116(5) 0.02976(19) Uani 1 1 d . . . . .
F7 F 1.20844(10) 0.19251(7) 0.37801(5) 0.0333(2) Uani 1 1 d . . . . .
F8 F 1.36442(10) 0.21895(7) 0.24757(6) 0.0355(2) Uani 1 1 d . . . . .
F9 F 1.24542(10) 0.19023(7) 0.11855(5) 0.0330(2) Uani 1 1 d . . . . .
F10 F 0.98792(9) 0.13169(6) 0.11980(4) 0.02372(16) Uani 1 1 d . . . . .
F11 F 0.79992(10) 0.26773(6) 0.14939(5) 0.03008(19) Uani 1 1 d . . . . .
F12 F 0.65502(13) 0.31030(9) 0.02755(7) 0.0505(3) Uani 1 1 d . . . . .
F13 F 0.47049(14) 0.19921(11) -0.01630(7) 0.0589(4) Uani 1 1 d . . . . .
F14 F 0.42959(12) 0.04471(9) 0.06856(7) 0.0468(3) Uani 1 1 d . . . . .
F15 F 0.56219(10) 0.00417(6) 0.19474(6) 0.0316(2) Uani 1 1 d . . . . .
N1 N 0.06527(12) 0.71667(7) 0.19130(6) 0.01670(19) Uani 1 1 d . . . . .
N2 N 0.01107(12) 0.84143(7) 0.24624(6) 0.01665(19) Uani 1 1 d . . . . .
N3 N 0.11930(13) 0.58549(7) 0.13850(6) 0.0207(2) Uani 1 1 d . . . . .
Ni1 Ni 0.14810(2) 0.66511(2) 0.28090(2) 0.01870(5) Uani 1 1 d . . . . .
O1 O 0.82224(11) 0.00035(6) 0.26089(6) 0.02126(18) Uani 1 1 d . . . . .
P1 P 0.09291(4) 0.78725(2) 0.32426(2) 0.01767(7) Uani 1 1 d . . . . .
P2 P 0.18611(4) 0.55068(2) 0.22406(2) 0.02091(7) Uani 1 1 d . . . . .
H2 H -0.032(2) 0.8917(15) 0.2470(12) 0.037(6) Uiso 1 1 d . . . . .
H1A H 0.750(2) -0.0222(15) 0.2724(12) 0.036(6) Uiso 1 1 d . . . . .
H1 H 0.206(3) 0.6310(16) 0.3454(14) 0.050(7) Uiso 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
B1 C28 1.6604(19) . ?
B1 C34 1.6456(19) . ?
B1 C40 1.669(2) . ?
B1 O1 1.4794(17) . ?
C1 C2 1.5060(17) . ?
C1 N1 1.3192(16) . ?
C1 N2 1.3493(15) . ?
C2 C3 1.4906(17) . ?
C2 C6 1.5389(19) . ?
C2 C8 1.5581(19) . ?
C3 C4 1.3326(18) . ?
C4 C5 1.4664(18) . ?
C4 C10 1.5047(18) . ?
C5 N1 1.4224(15) . ?
C5 N3 1.2846(17) . ?
C6 C7 1.517(3) . ?
C8 C9 1.524(2) . ?
C10 C11 1.528(2) . ?
C12 C13 1.536(2) . ?
C12 C14 1.536(2) . ?
C12 C15 1.534(2) . ?
C12 P1 1.8628(15) . ?
C16 C17 1.538(2) . ?
C16 C18 1.534(2) . ?
C16 C19 1.531(2) . ?
C16 P1 1.8581(14) . ?
C20 C21 1.531(3) . ?
C20 C22 1.523(2) . ?
C20 C23 1.525(3) . ?
C20 P2 1.8584(16) . ?
C24 C25 1.507(3) . ?
C24 C26 1.514(3) . ?
C24 C27 1.519(3) . ?
C24 P2 1.8618(17) . ?
C28 C29 1.3842(19) . ?
C28 C33 1.3868(19) . ?
C29 C30 1.3873(19) . ?
C29 F1 1.3609(18) . ?
C30 C31 1.369(3) . ?
C30 F2 1.3428(18) . ?
C31 C32 1.372(3) . ?
C31 F3 1.3410(16) . ?
C32 C33 1.3829(19) . ?
C32 F4 1.3400(19) . ?
C33 F5 1.3497(17) . ?
C34 C35 1.3867(17) . ?
C34 C39 1.3892(17) . ?
C35 C36 1.3824(19) . ?
C35 F6 1.3516(16) . ?
C36 C37 1.374(2) . ?
C36 F7 1.3397(16) . ?
C37 C38 1.376(2) . ?
C37 F8 1.3404(15) . ?
C38 C39 1.3831(18) . ?
C38 F9 1.3432(16) . ?
C39 F10 1.3512(15) . ?
C40 C41 1.387(2) . ?
C40 C45 1.3897(18) . ?
C41 C42 1.385(2) . ?
C41 F11 1.3485(16) . ?
C42 C43 1.369(3) . ?
C42 F12 1.347(2) . ?
C43 C44 1.378(3) . ?
C43 F13 1.3391(18) . ?
C44 C45 1.379(2) . ?
C44 F14 1.3401(18) . ?
C45 F15 1.3565(18) . ?
N1 Ni1 1.9015(11) . ?
N2 P1 1.7419(11) . ?
N3 P2 1.7160(12) . ?
Ni1 P1 2.1407(4) . ?
Ni1 P2 2.1401(4) . ?

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
C28 B1 C40 103.82(10) . . ?
C34 B1 C28 112.76(10) . . ?
C34 B1 C40 113.16(10) . . ?
O1 B1 C28 112.58(11) . . ?
O1 B1 C34 102.85(10) . . ?
O1 B1 C40 111.98(10) . . ?
N1 C1 C2 123.78(11) . . ?
N1 C1 N2 117.21(11) . . ?
N2 C1 C2 119.00(11) . . ?
C1 C2 C6 110.16(10) . . ?
C1 C2 C8 108.79(11) . . ?
C3 C2 C1 111.33(10) . . ?
C3 C2 C6 110.38(11) . . ?
C3 C2 C8 107.08(11) . . ?
C6 C2 C8 109.01(12) . . ?
C4 C3 C2 125.23(12) . . ?
C3 C4 C5 118.62(11) . . ?
C3 C4 C10 122.60(12) . . ?
C5 C4 C10 118.64(11) . . ?
N1 C5 C4 119.20(11) . . ?
N3 C5 C4 120.80(11) . . ?
N3 C5 N1 119.99(12) . . ?
C7 C6 C2 113.89(14) . . ?
C9 C8 C2 114.60(13) . . ?
C4 C10 C11 110.88(12) . . ?
C13 C12 C14 108.59(14) . . ?
C13 C12 P1 105.56(9) . . ?
C14 C12 P1 107.94(11) . . ?
C15 C12 C13 109.46(14) . . ?
C15 C12 C14 109.89(12) . . ?
C15 C12 P1 115.15(11) . . ?
C17 C16 P1 105.47(9) . . ?
C18 C16 C17 108.55(13) . . ?
C18 C16 P1 109.65(11) . . ?
C19 C16 C17 108.85(13) . . ?
C19 C16 C18 110.25(12) . . ?
C19 C16 P1 113.84(10) . . ?
C21 C20 P2 105.01(11) . . ?
C22 C20 C21 108.28(16) . . ?
C22 C20 C23 110.17(15) . . ?
C22 C20 P2 113.44(11) . . ?
C23 C20 C21 109.88(19) . . ?
C23 C20 P2 109.90(13) . . ?
C25 C24 C26 110.5(2) . . ?
C25 C24 C27 107.8(2) . . ?
C25 C24 P2 114.73(13) . . ?
C26 C24 C27 108.7(3) . . ?
C26 C24 P2 109.93(15) . . ?
C27 C24 P2 104.92(12) . . ?
C29 C28 B1 124.56(12) . . ?
C29 C28 C33 113.40(12) . . ?
C33 C28 B1 121.88(12) . . ?
C28 C29 C30 124.46(14) . . ?
F1 C29 C28 120.79(12) . . ?
F1 C29 C30 114.74(13) . . ?
C31 C30 C29 119.11(14) . . ?
F2 C30 C29 120.92(15) . . ?
F2 C30 C31 119.95(14) . . ?
C30 C31 C32 119.38(13) . . ?
F3 C31 C30 120.62(16) . . ?
F3 C31 C32 119.99(16) . . ?
C31 C32 C33 119.41(15) . . ?
F4 C32 C31 120.08(14) . . ?
F4 C32 C33 120.50(16) . . ?
C32 C33 C28 124.21(14) . . ?
F5 C33 C28 120.11(12) . . ?
F5 C33 C32 115.67(13) . . ?
C35 C34 B1 122.66(11) . . ?
C35 C34 C39 113.31(11) . . ?
C39 C34 B1 123.70(11) . . ?
C36 C35 C34 124.25(13) . . ?
F6 C35 C34 120.61(12) . . ?
F6 C35 C36 115.13(12) . . ?
C37 C36 C35 119.74(13) . . ?
F7 C36 C35 120.18(13) . . ?
F7 C36 C37 120.08(12) . . ?
C36 C37 C38 118.78(12) . . ?
F8 C37 C36 120.71(13) . . ?
F8 C37 C38 120.50(13) . . ?
C37 C38 C39 119.50(13) . . ?
F9 C38 C37 120.16(12) . . ?
F9 C38 C39 120.31(13) . . ?
C38 C39 C34 124.35(12) . . ?
F10 C39 C34 120.60(11) . . ?
F10 C39 C38 115.05(11) . . ?
C41 C40 B1 126.11(11) . . ?
C41 C40 C45 113.08(12) . . ?
C45 C40 B1 120.79(12) . . ?
C42 C41 C40 124.21(14) . . ?
F11 C41 C40 120.66(12) . . ?
F11 C41 C42 115.13(14) . . ?
C43 C42 C41 119.66(16) . . ?
F12 C42 C41 120.56(15) . . ?
F12 C42 C43 119.78(15) . . ?
C42 C43 C44 119.05(14) . . ?
F13 C43 C42 120.59(18) . . ?
F13 C43 C44 120.35(16) . . ?
C43 C44 C45 119.15(14) . . ?
F14 C44 C43 120.00(15) . . ?
F14 C44 C45 120.81(17) . . ?
C44 C45 C40 124.66(15) . . ?
F15 C45 C40 120.02(13) . . ?
F15 C45 C44 115.30(13) . . ?
C1 N1 C5 121.39(11) . . ?
C1 N1 Ni1 120.59(8) . . ?
C5 N1 Ni1 118.00(8) . . ?
C1 N2 P1 117.57(9) . . ?
C5 N3 P2 114.86(9) . . ?
N1 Ni1 P1 86.83(3) . . ?
N1 Ni1 P2 85.02(3) . . ?
P2 Ni1 P1 171.776(15) . . ?
C12 P1 Ni1 118.58(5) . . ?
C16 P1 C12 113.95(7) . . ?
C16 P1 Ni1 115.49(5) . . ?
N2 P1 C12 104.05(6) . . ?
N2 P1 C16 103.29(6) . . ?
N2 P1 Ni1 97.77(4) . . ?
C20 P2 C24 115.64(8) . . ?
C20 P2 Ni1 114.12(5) . . ?
C24 P2 Ni1 117.73(5) . . ?
N3 P2 C20 101.50(7) . . ?
N3 P2 C24 102.20(7) . . ?
N3 P2 Ni1 102.12(4) . . ?

_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 -0.612 0.500 0.500 245.2 37.9 ?
2 0.256 0.546 0.852 12.7 0.0 ?
3 0.500 0.500 0.000 17.7 0.0 ?
4 0.744 0.454 0.148 12.7 0.0 ?


_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_ycg-95
_database_code_depnum_ccdc_archive 'CCDC 1891951'
loop_
_audit_author_name
_audit_author_address
'Changguang Yao'
;KAUST
China
;
_audit_update_record             
;
2019-01-19 deposited with the CCDC.	2019-08-05 downloaded from the CCDC.
;
_audit_creation_date             2018-10-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H54 N3 Ni P2, C F3 O3 S, C3 H3'
_chemical_formula_sum            'C31 H57 F3 N3 Ni O3 P2 S'
_chemical_formula_weight         729.50
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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                   15.1132(18)
_cell_length_b                   12.9640(17)
_cell_length_c                   19.891(3)
_cell_angle_alpha                90
_cell_angle_beta                 110.086(3)
_cell_angle_gamma                90
_cell_volume                     3660.1(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9285
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      36.438
_cell_measurement_theta_min      2.671
_shelx_estimated_absorpt_T_max   0.899
_shelx_estimated_absorpt_T_min   0.869
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            108987
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.438
_diffrn_reflns_theta_min         1.912
_diffrn_ambient_temperature      120.04
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                15452
_reflns_number_total             17804
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         17804
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0279
_refine_ls_restrained_S_all      1.046
_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)+(0.0279P)²+1.1690P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0736
_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 Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C8(H8A,H8B), C10(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C29(H29), C30(H30), C31(H31)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C)
;
_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 0.04499(5) 0.10387(6) 0.32305(4) 0.01203(11) Uani 1 1 d . . . . .
C2 C 0.07704(5) 0.06988(6) 0.40020(4) 0.01392(11) Uani 1 1 d . . . . .
C3 C 0.17750(5) 0.03454(6) 0.42463(4) 0.01540(12) Uani 1 1 d . . . . .
H3 H 0.207328 0.020985 0.474246 0.018 Uiso 1 1 calc R . . . .
C4 C 0.22860(5) 0.02053(6) 0.38214(4) 0.01381(11) Uani 1 1 d . . . . .
C5 C 0.18370(5) 0.03901(6) 0.30527(4) 0.01249(11) Uani 1 1 d . . . . .
C6 C 0.01439(6) -0.02268(7) 0.40647(4) 0.01795(13) Uani 1 1 d . . . . .
H6A H 0.033690 -0.043280 0.457408 0.022 Uiso 1 1 calc R . . . .
H6B H -0.051788 0.001116 0.391707 0.022 Uiso 1 1 calc R . . . .
C7 C 0.01828(7) -0.11737(7) 0.36243(5) 0.02369(16) Uani 1 1 d . . . . .
H7A H -0.000679 -0.098319 0.311761 0.036 Uiso 1 1 calc GR . . . .
H7B H -0.024643 -0.170210 0.368637 0.036 Uiso 1 1 calc GR . . . .
H7C H 0.082684 -0.144606 0.378506 0.036 Uiso 1 1 calc GR . . . .
C8 C 0.06743(6) 0.15674(7) 0.45044(4) 0.01693(13) Uani 1 1 d . . . . .
H8A H 0.000067 0.175321 0.437317 0.020 Uiso 1 1 calc R . . . .
H8B H 0.089081 0.130455 0.500191 0.020 Uiso 1 1 calc R . . . .
C9 C 0.12313(6) 0.25305(7) 0.44759(5) 0.02133(15) Uani 1 1 d . . . . .
H9A H 0.189774 0.235164 0.459525 0.032 Uiso 1 1 calc GR . . . .
H9B H 0.116462 0.303713 0.482111 0.032 Uiso 1 1 calc GR . . . .
H9C H 0.099117 0.282476 0.399300 0.032 Uiso 1 1 calc GR . . . .
C10 C 0.32873(5) -0.01768(6) 0.40961(4) 0.01688(13) Uani 1 1 d . . . . .
H10A H 0.335818 -0.073382 0.377793 0.020 Uiso 1 1 calc R . . . .
H10B H 0.341972 -0.047551 0.457889 0.020 Uiso 1 1 calc R . . . .
C11 C 0.40090(6) 0.06631(8) 0.41382(6) 0.02580(17) Uani 1 1 d . . . . .
H11A H 0.389234 0.095232 0.366024 0.039 Uiso 1 1 calc GR . . . .
H11B H 0.464415 0.036764 0.431933 0.039 Uiso 1 1 calc GR . . . .
H11C H 0.395493 0.120984 0.446216 0.039 Uiso 1 1 calc GR . . . .
C12 C -0.08758(6) 0.31548(6) 0.19190(4) 0.01691(13) Uani 1 1 d . . . . .
C13 C 0.01474(7) 0.35347(7) 0.21725(6) 0.02516(17) Uani 1 1 d . . . . .
H13A H 0.015672 0.428420 0.211112 0.038 Uiso 1 1 calc GR . . . .
H13B H 0.048413 0.320117 0.188920 0.038 Uiso 1 1 calc GR . . . .
H13C H 0.045523 0.336143 0.267914 0.038 Uiso 1 1 calc GR . . . .
C14 C -0.13352(8) 0.34105(8) 0.11206(5) 0.02569(18) Uani 1 1 d . . . . .
H14A H -0.128408 0.415277 0.104834 0.039 Uiso 1 1 calc GR . . . .
H14B H -0.200123 0.321187 0.095792 0.039 Uiso 1 1 calc GR . . . .
H14C H -0.101368 0.302990 0.084597 0.039 Uiso 1 1 calc GR . . . .
C15 C -0.13929(7) 0.36942(8) 0.23615(5) 0.02454(17) Uani 1 1 d . . . . .
H15A H -0.110639 0.349458 0.286519 0.037 Uiso 1 1 calc GR . . . .
H15B H -0.205760 0.348977 0.218504 0.037 Uiso 1 1 calc GR . . . .
H15C H -0.134556 0.444335 0.231718 0.037 Uiso 1 1 calc GR . . . .
C16 C -0.19441(6) 0.10578(7) 0.16838(4) 0.01762(13) Uani 1 1 d . . . . .
C17 C -0.18386(7) 0.00457(8) 0.21025(5) 0.02616(18) Uani 1 1 d . . . . .
H17A H -0.180423 0.019451 0.259391 0.039 Uiso 1 1 calc GR . . . .
H17B H -0.126112 -0.030620 0.211064 0.039 Uiso 1 1 calc GR . . . .
H17C H -0.238300 -0.039838 0.187068 0.039 Uiso 1 1 calc GR . . . .
C18 C -0.21163(6) 0.07920(8) 0.08961(4) 0.02206(15) Uani 1 1 d . . . . .
H18A H -0.272900 0.045100 0.068959 0.033 Uiso 1 1 calc GR . . . .
H18B H -0.161819 0.032898 0.086690 0.033 Uiso 1 1 calc GR . . . .
H18C H -0.211143 0.142644 0.062956 0.033 Uiso 1 1 calc GR . . . .
C19 C -0.27778(6) 0.16651(10) 0.17510(6) 0.0289(2) Uani 1 1 d . . . . .
H19A H -0.334463 0.123388 0.159228 0.043 Uiso 1 1 calc GR . . . .
H19B H -0.288086 0.228526 0.145210 0.043 Uiso 1 1 calc GR . . . .
H19C H -0.264183 0.186525 0.225155 0.043 Uiso 1 1 calc GR . . . .
C20 C 0.23981(6) 0.10766(6) 0.13810(4) 0.01576(12) Uani 1 1 d . . . . .
C21 C 0.22946(9) 0.21825(8) 0.15999(8) 0.0382(3) Uani 1 1 d . . . . .
H21A H 0.270984 0.263363 0.144656 0.057 Uiso 1 1 calc GR . . . .
H21B H 0.246744 0.222006 0.212137 0.057 Uiso 1 1 calc GR . . . .
H21C H 0.163973 0.240598 0.137269 0.057 Uiso 1 1 calc GR . . . .
C22 C 0.34333(7) 0.07643(10) 0.17241(6) 0.0312(2) Uani 1 1 d . . . . .
H22A H 0.352228 0.006664 0.156847 0.047 Uiso 1 1 calc GR . . . .
H22B H 0.361046 0.077708 0.224643 0.047 Uiso 1 1 calc GR . . . .
H22C H 0.382986 0.124914 0.157695 0.047 Uiso 1 1 calc GR . . . .
C23 C 0.20995(9) 0.10155(11) 0.05717(5) 0.0353(3) Uani 1 1 d . . . . .
H23A H 0.142206 0.115120 0.035970 0.053 Uiso 1 1 calc GR . . . .
H23B H 0.223660 0.032516 0.043219 0.053 Uiso 1 1 calc GR . . . .
H23C H 0.244688 0.153066 0.040054 0.053 Uiso 1 1 calc GR . . . .
C24 C 0.13833(6) -0.10226(6) 0.13953(4) 0.01600(12) Uani 1 1 d . . . . .
C25 C 0.23014(6) -0.16040(7) 0.15130(5) 0.02289(16) Uani 1 1 d . . . . .
H25A H 0.216522 -0.233763 0.140889 0.034 Uiso 1 1 calc GR . . . .
H25B H 0.271558 -0.152252 0.201169 0.034 Uiso 1 1 calc GR . . . .
H25C H 0.261338 -0.132569 0.119411 0.034 Uiso 1 1 calc GR . . . .
C26 C 0.07583(8) -0.10509(8) 0.06070(5) 0.02685(18) Uani 1 1 d . . . . .
H26A H 0.110730 -0.077380 0.031329 0.040 Uiso 1 1 calc GR . . . .
H26B H 0.019375 -0.063219 0.053732 0.040 Uiso 1 1 calc GR . . . .
H26C H 0.057282 -0.176469 0.046497 0.040 Uiso 1 1 calc GR . . . .
C27 C 0.08356(7) -0.15217(7) 0.18349(6) 0.02333(16) Uani 1 1 d . . . . .
H27A H 0.068937 -0.223970 0.168340 0.035 Uiso 1 1 calc GR . . . .
H27B H 0.024850 -0.114107 0.175710 0.035 Uiso 1 1 calc GR . . . .
H27C H 0.121993 -0.150224 0.234430 0.035 Uiso 1 1 calc GR . . . .
C28 C 0.66396(7) 0.19720(9) 0.37683(6) 0.02742(19) Uani 1 1 d . . . . .
C29 C 0.44733(7) 1.07320(8) 0.95212(6) 0.02728(18) Uani 1 1 d . . . . .
H29 H 0.411256 1.123359 0.919260 0.033 Uiso 1 1 calc R . . . .
C30 C 0.49108(7) 0.99414(9) 0.92837(6) 0.02742(18) Uani 1 1 d . . . . .
H30 H 0.484926 0.990155 0.879276 0.033 Uiso 1 1 calc R . . . .
C31 C 0.54380(7) 0.92092(8) 0.97636(6) 0.02728(18) Uani 1 1 d . . . . .
H31 H 0.573804 0.866775 0.960158 0.033 Uiso 1 1 calc R . . . .
F1 F 0.61728(5) 0.15709(8) 0.41622(5) 0.0472(2) Uani 1 1 d . . . . .
F2 F 0.61981(5) 0.16921(9) 0.30960(4) 0.0527(2) Uani 1 1 d . . . . .
F3 F 0.65820(6) 0.29892(7) 0.38059(5) 0.0476(2) Uani 1 1 d . . . . .
H H -0.0003(11) 0.1228(12) 0.1070(8) 0.034(4) Uiso 1 1 d . . . . .
H2 H -0.0719(11) 0.1638(12) 0.3209(8) 0.034(4) Uiso 1 1 d . . . . .
N1 N 0.09277(4) 0.08384(5) 0.27980(3) 0.01225(10) Uani 1 1 d . . . . .
N2 N -0.03830(4) 0.15239(5) 0.29425(3) 0.01325(10) Uani 1 1 d . . . . .
N3 N 0.22560(4) 0.01444(5) 0.26097(3) 0.01409(10) Uani 1 1 d . . . . .
Ni1 Ni 0.03736(2) 0.10716(2) 0.17963(2) 0.01146(2) Uani 1 1 d . . . . .
O1 O 0.82213(5) 0.19393(6) 0.48059(4) 0.02729(14) Uani 1 1 d . . . . .
O2 O 0.78014(6) 0.04461(6) 0.40247(4) 0.02913(15) Uani 1 1 d . . . . .
O3 O 0.82466(5) 0.20445(6) 0.35925(4) 0.02212(12) Uani 1 1 d . . . . .
P1 P -0.07880(2) 0.17324(2) 0.20216(2) 0.01192(3) Uani 1 1 d . . . . .
P2 P 0.15945(2) 0.03270(2) 0.17246(2) 0.01201(3) Uani 1 1 d . . . . .
S1 S 0.78655(2) 0.15488(2) 0.40881(2) 0.01613(4) 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 1.5078(10) . ?
C1 N1 1.3250(9) . ?
C1 N2 1.3465(10) . ?
C2 C3 1.4981(11) . ?
C2 C6 1.5598(11) . ?
C2 C8 1.5452(11) . ?
C3 C4 1.3386(10) . ?
C4 C5 1.4639(10) . ?
C4 C10 1.5054(11) . ?
C5 N1 1.4159(9) . ?
C5 N3 1.2893(9) . ?
C6 C7 1.5209(13) . ?
C8 C9 1.5177(12) . ?
C10 C11 1.5230(13) . ?
C12 C13 1.5338(13) . ?
C12 C14 1.5351(12) . ?
C12 C15 1.5318(12) . ?
C12 P1 1.8551(9) . ?
C16 C17 1.5328(14) . ?
C16 C18 1.5367(12) . ?
C16 C19 1.5299(13) . ?
C16 P1 1.8608(8) . ?
C20 C21 1.5220(13) . ?
C20 C22 1.5310(13) . ?
C20 C23 1.5173(13) . ?
C20 P2 1.8593(8) . ?
C24 C25 1.5248(12) . ?
C24 C26 1.5280(13) . ?
C24 C27 1.5380(12) . ?
C24 P2 1.8570(8) . ?
C28 F1 1.3273(12) . ?
C28 F2 1.3238(14) . ?
C28 F3 1.3254(14) . ?
C28 S1 1.8244(10) . ?
C29 C30 1.3875(15) . ?
C29 C31 1.3845(16) 3_677 ?
C30 C31 1.3875(16) . ?
N1 Ni1 1.9017(7) . ?
N2 P1 1.7415(7) . ?
N3 P2 1.7164(7) . ?
Ni1 P1 2.1348(3) . ?
Ni1 P2 2.1300(3) . ?
O1 S1 1.4341(7) . ?
O2 S1 1.4355(8) . ?
O3 S1 1.4514(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 123.18(6) . . ?
N1 C1 N2 116.98(6) . . ?
N2 C1 C2 119.75(6) . . ?
C1 C2 C6 108.33(6) . . ?
C1 C2 C8 112.12(6) . . ?
C3 C2 C1 110.80(6) . . ?
C3 C2 C6 108.31(7) . . ?
C3 C2 C8 108.85(6) . . ?
C8 C2 C6 108.33(6) . . ?
C4 C3 C2 125.23(7) . . ?
C3 C4 C5 118.44(7) . . ?
C3 C4 C10 122.78(7) . . ?
C5 C4 C10 118.72(6) . . ?
N1 C5 C4 119.06(6) . . ?
N3 C5 C4 120.88(7) . . ?
N3 C5 N1 120.06(6) . . ?
C7 C6 C2 115.49(7) . . ?
C9 C8 C2 113.51(6) . . ?
C4 C10 C11 113.36(7) . . ?
C13 C12 C14 108.51(8) . . ?
C13 C12 P1 104.90(6) . . ?
C14 C12 P1 108.55(6) . . ?
C15 C12 C13 108.68(8) . . ?
C15 C12 C14 110.92(7) . . ?
C15 C12 P1 114.95(6) . . ?
C17 C16 C18 108.15(8) . . ?
C17 C16 P1 107.25(6) . . ?
C18 C16 P1 106.42(6) . . ?
C19 C16 C17 109.16(8) . . ?
C19 C16 C18 110.38(7) . . ?
C19 C16 P1 115.21(6) . . ?
C21 C20 C22 108.14(9) . . ?
C21 C20 P2 104.05(6) . . ?
C22 C20 P2 113.23(6) . . ?
C23 C20 C21 109.29(9) . . ?
C23 C20 C22 110.19(8) . . ?
C23 C20 P2 111.64(6) . . ?
C25 C24 C26 110.79(7) . . ?
C25 C24 C27 110.11(7) . . ?
C25 C24 P2 112.00(6) . . ?
C26 C24 C27 108.03(8) . . ?
C26 C24 P2 110.81(6) . . ?
C27 C24 P2 104.87(6) . . ?
F1 C28 S1 111.01(7) . . ?
F2 C28 F1 107.65(10) . . ?
F2 C28 F3 108.04(10) . . ?
F2 C28 S1 111.66(8) . . ?
F3 C28 F1 107.32(9) . . ?
F3 C28 S1 110.98(8) . . ?
C31 C29 C30 120.08(10) 3_677 . ?
C31 C30 C29 119.96(10) . . ?
C29 C31 C30 119.96(10) 3_677 . ?
C1 N1 C5 121.77(6) . . ?
C1 N1 Ni1 120.46(5) . . ?
C5 N1 Ni1 117.66(5) . . ?
C1 N2 P1 117.35(5) . . ?
C5 N3 P2 114.65(5) . . ?
N1 Ni1 P1 86.67(2) . . ?
N1 Ni1 P2 85.31(2) . . ?
P2 Ni1 P1 171.738(9) . . ?
C12 P1 C16 113.87(4) . . ?
C12 P1 Ni1 114.12(3) . . ?
C16 P1 Ni1 118.27(3) . . ?
N2 P1 C12 104.83(3) . . ?
N2 P1 C16 104.72(3) . . ?
N2 P1 Ni1 98.12(2) . . ?
C20 P2 Ni1 118.55(3) . . ?
C24 P2 C20 114.68(4) . . ?
C24 P2 Ni1 113.75(3) . . ?
N3 P2 C20 103.01(4) . . ?
N3 P2 C24 101.58(4) . . ?
N3 P2 Ni1 101.93(2) . . ?
O1 S1 C28 103.28(5) . . ?
O1 S1 O2 115.46(5) . . ?
O1 S1 O3 114.80(5) . . ?
O2 S1 C28 103.83(5) . . ?
O2 S1 O3 114.31(5) . . ?
O3 S1 C28 102.85(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
