# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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-14_a
_database_code_depnum_ccdc_archive 'CCDC 1811331'
_audit_update_record             
;
2017-12-14 deposited with the CCDC.
2018-02-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        1-Br
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H52 Br N3 Ni O0 P2'
_chemical_formula_weight         619.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 '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                   18.6867(7)
_cell_length_b                   10.6672(4)
_cell_length_c                   15.8620(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.8170(10)
_cell_angle_gamma                90.00
_cell_volume                     3154.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9208
_cell_measurement_theta_min      4.74
_cell_measurement_theta_max      70.03

_exptl_crystal_description       ycg-14
_exptl_crystal_colour            block
_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    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1312
_exptl_absorpt_coefficient_mu    3.461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5444
_exptl_absorpt_correction_T_max  0.6248
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            48640
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0192
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.37
_diffrn_reflns_theta_max         70.14
_reflns_number_total             5991
_reflns_number_gt                5660
_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)+(0.0450P)²+5.7426P] 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         5991
_refine_ls_number_parameters     322
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.1045
_refine_ls_wR_factor_gt          0.1026
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.234146(19) 0.82232(3) 0.68196(3) 0.05929(14) Uani 1 1 d . . .
C1 C 0.19899(13) 0.3575(2) 0.69553(15) 0.0260(5) Uani 1 1 d . . .
C2 C 0.20183(15) 0.2152(2) 0.6901(2) 0.0381(6) Uani 1 1 d . . .
C3 C 0.26935(15) 0.1687(3) 0.6557(2) 0.0397(7) Uani 1 1 d . . .
H3 H 0.2750 0.0806 0.6504 0.048 Uiso 1 1 calc R . .
C4 C 0.32181(14) 0.2410(3) 0.63225(18) 0.0331(6) Uani 1 1 d . . .
C5 C 0.31606(12) 0.3789(2) 0.63954(15) 0.0256(5) Uani 1 1 d . . .
C6 C 0.13761(17) 0.1690(3) 0.6344(3) 0.0609(11) Uani 1 1 d . . .
H6A H 0.1382 0.0762 0.6338 0.073 Uiso 1 1 calc R . .
H6B H 0.0931 0.1958 0.6598 0.073 Uiso 1 1 calc R . .
C7 C 0.1353(2) 0.2153(4) 0.5447(3) 0.0832(16) Uani 1 1 d . . .
H7A H 0.1375 0.3071 0.5444 0.125 Uiso 1 1 calc R . .
H7B H 0.0907 0.1876 0.5144 0.125 Uiso 1 1 calc R . .
H7C H 0.1763 0.1814 0.5167 0.125 Uiso 1 1 calc R . .
C8 C 0.1973(2) 0.1605(3) 0.7813(3) 0.0675(12) Uani 1 1 d . . .
H8A H 0.1536 0.1938 0.8054 0.081 Uiso 1 1 calc R . .
H8B H 0.1921 0.0683 0.7772 0.081 Uiso 1 1 calc R . .
C9 C 0.2617(3) 0.1905(5) 0.8417(3) 0.0917(17) Uani 1 1 d . . .
H9A H 0.3038 0.1451 0.8241 0.138 Uiso 1 1 calc R . .
H9B H 0.2517 0.1649 0.8991 0.138 Uiso 1 1 calc R . .
H9C H 0.2711 0.2808 0.8408 0.138 Uiso 1 1 calc R . .
C10 C 0.38833(16) 0.1863(3) 0.5970(2) 0.0458(7) Uani 1 1 d . . .
H10A H 0.4304 0.2375 0.6168 0.055 Uiso 1 1 calc R . .
H10B H 0.3959 0.1004 0.6195 0.055 Uiso 1 1 calc R . .
C11 C 0.3842(2) 0.1814(4) 0.5034(2) 0.0637(10) Uani 1 1 d . . .
H11A H 0.3422 0.1322 0.4832 0.096 Uiso 1 1 calc R . .
H11B H 0.4277 0.1422 0.4844 0.096 Uiso 1 1 calc R . .
H11C H 0.3799 0.2667 0.4806 0.096 Uiso 1 1 calc R . .
C12 C 0.13124(13) 0.5998(2) 0.84049(15) 0.0270(5) Uani 1 1 d . . .
C13 C 0.19983(15) 0.5501(3) 0.88745(18) 0.0429(7) Uani 1 1 d . . .
H13A H 0.1985 0.5679 0.9479 0.064 Uiso 1 1 calc R . .
H13B H 0.2416 0.5913 0.8656 0.064 Uiso 1 1 calc R . .
H13C H 0.2032 0.4594 0.8788 0.064 Uiso 1 1 calc R . .
C14 C 0.06709(16) 0.5315(4) 0.87397(18) 0.0471(8) Uani 1 1 d . . .
H14A H 0.0690 0.4425 0.8588 0.071 Uiso 1 1 calc R . .
H14B H 0.0225 0.5683 0.8490 0.071 Uiso 1 1 calc R . .
H14C H 0.0686 0.5397 0.9356 0.071 Uiso 1 1 calc R . .
C15 C 0.1262(2) 0.7404(3) 0.85703(19) 0.0497(8) Uani 1 1 d . . .
H15A H 0.1287 0.7556 0.9181 0.075 Uiso 1 1 calc R . .
H15B H 0.0807 0.7724 0.8315 0.075 Uiso 1 1 calc R . .
H15C H 0.1661 0.7833 0.8322 0.075 Uiso 1 1 calc R . .
C16 C 0.06173(13) 0.6059(2) 0.65592(16) 0.0299(5) Uani 1 1 d . . .
C17 C -0.00009(16) 0.5122(3) 0.6657(2) 0.0478(8) Uani 1 1 d . . .
H17A H -0.0154 0.5162 0.7235 0.072 Uiso 1 1 calc R . .
H17B H 0.0164 0.4271 0.6540 0.072 Uiso 1 1 calc R . .
H17C H -0.0405 0.5337 0.6258 0.072 Uiso 1 1 calc R . .
C18 C 0.08598(17) 0.5928(4) 0.56660(17) 0.0482(8) Uani 1 1 d . . .
H18A H 0.0449 0.6053 0.5258 0.072 Uiso 1 1 calc R . .
H18B H 0.1059 0.5088 0.5593 0.072 Uiso 1 1 calc R . .
H18C H 0.1228 0.6558 0.5572 0.072 Uiso 1 1 calc R . .
C19 C 0.03400(19) 0.7371(3) 0.6715(2) 0.0535(9) Uani 1 1 d . . .
H19A H 0.0725 0.7980 0.6651 0.080 Uiso 1 1 calc R . .
H19B H 0.0178 0.7423 0.7289 0.080 Uiso 1 1 calc R . .
H19C H -0.0062 0.7557 0.6306 0.080 Uiso 1 1 calc R . .
C20 C 0.43077(14) 0.6463(3) 0.70884(16) 0.0313(5) Uani 1 1 d . . .
C21 C 0.41909(16) 0.5657(3) 0.78728(17) 0.0415(7) Uani 1 1 d . . .
H21A H 0.4560 0.5857 0.8321 0.062 Uiso 1 1 calc R . .
H21B H 0.4222 0.4768 0.7725 0.062 Uiso 1 1 calc R . .
H21C H 0.3716 0.5834 0.8072 0.062 Uiso 1 1 calc R . .
C22 C 0.50410(14) 0.6140(3) 0.67702(19) 0.0445(7) Uani 1 1 d . . .
H22A H 0.5026 0.5293 0.6529 0.067 Uiso 1 1 calc R . .
H22B H 0.5407 0.6174 0.7242 0.067 Uiso 1 1 calc R . .
H22C H 0.5160 0.6744 0.6336 0.067 Uiso 1 1 calc R . .
C23 C 0.4279(2) 0.7849(3) 0.7340(2) 0.0546(9) Uani 1 1 d . . .
H23A H 0.4650 0.8018 0.7793 0.082 Uiso 1 1 calc R . .
H23B H 0.3806 0.8041 0.7540 0.082 Uiso 1 1 calc R . .
H23C H 0.4364 0.8374 0.6850 0.082 Uiso 1 1 calc R . .
C24 C 0.36344(15) 0.6693(3) 0.52368(16) 0.0365(6) Uani 1 1 d . . .
C25 C 0.42357(18) 0.6059(4) 0.47806(19) 0.0539(9) Uani 1 1 d . . .
H25A H 0.4175 0.5147 0.4800 0.081 Uiso 1 1 calc R . .
H25B H 0.4701 0.6288 0.5060 0.081 Uiso 1 1 calc R . .
H25C H 0.4215 0.6338 0.4191 0.081 Uiso 1 1 calc R . .
C26 C 0.3742(2) 0.8106(3) 0.5242(2) 0.0549(9) Uani 1 1 d . . .
H26A H 0.4211 0.8308 0.5522 0.082 Uiso 1 1 calc R . .
H26B H 0.3364 0.8505 0.5547 0.082 Uiso 1 1 calc R . .
H26C H 0.3720 0.8417 0.4659 0.082 Uiso 1 1 calc R . .
C27 C 0.29178(17) 0.6372(4) 0.47621(19) 0.0504(8) Uani 1 1 d . . .
H27A H 0.2934 0.6612 0.4167 0.076 Uiso 1 1 calc R . .
H27B H 0.2531 0.6831 0.5014 0.076 Uiso 1 1 calc R . .
H27C H 0.2830 0.5469 0.4801 0.076 Uiso 1 1 calc R . .
N1 N 0.25474(10) 0.43208(18) 0.67107(12) 0.0228(4) Uani 1 1 d . . .
N2 N 0.14165(11) 0.40573(19) 0.72408(13) 0.0265(4) Uani 1 1 d . . .
N3 N 0.36864(10) 0.4483(2) 0.61723(12) 0.0268(4) Uani 1 1 d . . .
Ni1 Ni 0.24730(2) 0.60813(4) 0.67944(2) 0.02185(11) Uani 1 1 d . . .
P1 P 0.14231(3) 0.56426(5) 0.72676(4) 0.02053(13) Uani 1 1 d . . .
P2 P 0.35497(3) 0.60361(6) 0.63171(4) 0.02393(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
Br1 Ni1 2.2986(5) . ?
C1 N2 1.297(3) . ?
C1 N1 1.386(3) . ?
C1 C2 1.521(3) . ?
C2 C3 1.493(4) . ?
C2 C6 1.524(4) . ?
C2 C8 1.568(5) . ?
C3 C4 1.320(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.480(4) . ?
C4 C10 1.513(4) . ?
C5 N3 1.298(3) . ?
C5 N1 1.401(3) . ?
C6 C7 1.504(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.522(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.483(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C15 1.526(4) . ?
C12 C14 1.528(4) . ?
C12 C13 1.533(4) . ?
C12 P1 1.868(2) . ?
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 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C19 1.518(4) . ?
C16 C18 1.522(4) . ?
C16 C17 1.543(4) . ?
C16 P1 1.871(2) . ?
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 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.531(4) . ?
C20 C23 1.533(4) . ?
C20 C21 1.540(4) . ?
C20 P2 1.866(3) . ?
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 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C26 1.521(5) . ?
C24 C27 1.531(4) . ?
C24 C25 1.533(4) . ?
C24 P2 1.868(3) . ?
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 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
N1 Ni1 1.888(2) . ?
N2 P1 1.692(2) . ?
N3 P2 1.695(2) . ?
Ni1 P2 2.1969(7) . ?
Ni1 P1 2.1971(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
N2 C1 N1 121.6(2) . . ?
N2 C1 C2 116.6(2) . . ?
N1 C1 C2 121.8(2) . . ?
C3 C2 C1 112.7(2) . . ?
C3 C2 C6 109.4(3) . . ?
C1 C2 C6 109.0(2) . . ?
C3 C2 C8 108.2(3) . . ?
C1 C2 C8 108.4(2) . . ?
C6 C2 C8 109.0(3) . . ?
C4 C3 C2 124.8(2) . . ?
C4 C3 H3 117.6 . . ?
C2 C3 H3 117.6 . . ?
C3 C4 C5 120.0(2) . . ?
C3 C4 C10 121.5(3) . . ?
C5 C4 C10 118.5(2) . . ?
N3 C5 N1 121.2(2) . . ?
N3 C5 C4 119.0(2) . . ?
N1 C5 C4 119.7(2) . . ?
C7 C6 C2 114.5(3) . . ?
C7 C6 H6A 108.6 . . ?
C2 C6 H6A 108.6 . . ?
C7 C6 H6B 108.6 . . ?
C2 C6 H6B 108.6 . . ?
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 114.4(3) . . ?
C9 C8 H8A 108.7 . . ?
C2 C8 H8A 108.7 . . ?
C9 C8 H8B 108.7 . . ?
C2 C8 H8B 108.7 . . ?
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 . . ?
C11 C10 C4 113.2(3) . . ?
C11 C10 H10A 108.9 . . ?
C4 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 . . ?
C4 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
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 110.5(2) . . ?
C15 C12 C13 108.3(2) . . ?
C14 C12 C13 108.4(2) . . ?
C15 C12 P1 112.15(19) . . ?
C14 C12 P1 112.27(18) . . ?
C13 C12 P1 104.85(17) . . ?
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 . . ?
C19 C16 C18 111.2(3) . . ?
C19 C16 C17 108.3(3) . . ?
C18 C16 C17 107.8(2) . . ?
C19 C16 P1 112.99(19) . . ?
C18 C16 P1 105.05(18) . . ?
C17 C16 P1 111.34(19) . . ?
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 . . ?
C22 C20 C23 110.5(3) . . ?
C22 C20 C21 108.6(2) . . ?
C23 C20 C21 108.6(2) . . ?
C22 C20 P2 112.70(18) . . ?
C23 C20 P2 111.6(2) . . ?
C21 C20 P2 104.55(18) . . ?
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 . . ?
C26 C24 C27 109.6(3) . . ?
C26 C24 C25 109.8(3) . . ?
C27 C24 C25 108.3(3) . . ?
C26 C24 P2 112.7(2) . . ?
C27 C24 P2 104.0(2) . . ?
C25 C24 P2 112.2(2) . . ?
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 . . ?
C1 N1 C5 121.0(2) . . ?
C1 N1 Ni1 119.38(15) . . ?
C5 N1 Ni1 119.59(16) . . ?
C1 N2 P1 113.60(17) . . ?
C5 N3 P2 113.39(17) . . ?
N1 Ni1 P2 83.14(6) . . ?
N1 Ni1 P1 83.33(6) . . ?
P2 Ni1 P1 166.44(3) . . ?
N1 Ni1 Br1 176.53(6) . . ?
P2 Ni1 Br1 97.43(2) . . ?
P1 Ni1 Br1 96.13(2) . . ?
N2 P1 C12 103.05(11) . . ?
N2 P1 C16 102.58(11) . . ?
C12 P1 C16 113.28(11) . . ?
N2 P1 Ni1 102.09(7) . . ?
C12 P1 Ni1 116.46(8) . . ?
C16 P1 Ni1 116.45(9) . . ?
N3 P2 C20 102.30(11) . . ?
N3 P2 C24 102.69(12) . . ?
C20 P2 C24 113.77(13) . . ?
N3 P2 Ni1 102.59(7) . . ?
C20 P2 Ni1 116.20(8) . . ?
C24 P2 Ni1 116.33(9) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        70.14
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.530
_refine_diff_density_min         -1.811
_refine_diff_density_rms         0.071
####################################################################### 
# 
# 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-24_a
_database_code_depnum_ccdc_archive 'CCDC 1811347'
_audit_update_record             
;
2017-12-14 deposited with the CCDC.
2018-02-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        complex-5
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H52 N4 Ni O0 P2'
_chemical_formula_weight         565.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   18.4429(4)
_cell_length_b                   10.9920(3)
_cell_length_c                   15.5534(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.6130(10)
_cell_angle_gamma                90.00
_cell_volume                     3146.79(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9926
_cell_measurement_theta_min      3.61
_cell_measurement_theta_max      68.29

_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    1.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1224
_exptl_absorpt_coefficient_mu    2.004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6900
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            33757
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.40
_diffrn_reflns_theta_max         68.29
_reflns_number_total             5754
_reflns_number_gt                5268
_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)+(0.0610P)²+4.5948P] 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         5754
_refine_ls_number_parameters     331
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_ref         0.1323
_refine_ls_wR_factor_gt          0.1294
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.128
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.80118(14) 0.3583(2) 0.30136(19) 0.0332(6) Uani 1 1 d . . .
C2 C 0.79678(17) 0.2201(3) 0.3051(3) 0.0524(9) Uani 1 1 d . . .
C3 C 0.73052(18) 0.1764(3) 0.3454(3) 0.0644(12) Uani 1 1 d . . .
H3 H 0.7256 0.0912 0.3535 0.077 Uiso 1 1 calc R . .
C4 C 0.67810(17) 0.2467(3) 0.3708(3) 0.0550(10) Uani 1 1 d . . .
C5 C 0.68339(15) 0.3800(3) 0.36006(19) 0.0348(6) Uani 1 1 d . . .
C6 C 0.86406(19) 0.1711(3) 0.3566(3) 0.0680(13) Uani 1 1 d D . .
H6A H 0.8622 0.0811 0.3557 0.082 Uiso 1 1 calc R . .
H6B H 0.9078 0.1964 0.3274 0.082 Uiso 1 1 calc R . .
C7 C 0.8720(3) 0.2119(5) 0.4470(4) 0.0868(16) Uani 1 1 d D . .
H7A H 0.8720 0.3010 0.4490 0.130 Uiso 1 1 calc R . .
H7B H 0.9179 0.1812 0.4739 0.130 Uiso 1 1 calc R . .
H7C H 0.8314 0.1806 0.4783 0.130 Uiso 1 1 calc R . .
C8 C 0.7955(3) 0.1703(3) 0.2095(4) 0.0806(14) Uani 1 1 d D . .
H8A H 0.8390 0.2014 0.1823 0.097 Uiso 1 1 calc R . .
H8B H 0.7992 0.0805 0.2115 0.097 Uiso 1 1 calc R . .
C9 C 0.7292(3) 0.2044(5) 0.1536(4) 0.0983(18) Uani 1 1 d D . .
H9A H 0.6863 0.1661 0.1761 0.147 Uiso 1 1 calc R . .
H9B H 0.7348 0.1764 0.0946 0.147 Uiso 1 1 calc R . .
H9C H 0.7233 0.2930 0.1538 0.147 Uiso 1 1 calc R . .
C10 C 0.6126(2) 0.2009(5) 0.4146(4) 0.0973(19) Uani 1 1 d DU . .
H10A H 0.5881 0.2741 0.4357 0.117 Uiso 1 1 calc R . .
H10B H 0.5795 0.1663 0.3683 0.117 Uiso 1 1 calc R . .
C11 C 0.6137(4) 0.1266(10) 0.4743(6) 0.199(4) Uani 1 1 d DU . .
H11A H 0.6249 0.0456 0.4525 0.298 Uiso 1 1 calc R . .
H11B H 0.5661 0.1251 0.4990 0.298 Uiso 1 1 calc R . .
H11C H 0.6510 0.1504 0.5189 0.298 Uiso 1 1 calc R . .
C12 C 0.86994(16) 0.5942(3) 0.15438(19) 0.0353(6) Uani 1 1 d . . .
C13 C 0.80136(18) 0.5451(4) 0.1062(2) 0.0565(9) Uani 1 1 d . . .
H13A H 0.8034 0.5614 0.0445 0.085 Uiso 1 1 calc R . .
H13B H 0.7586 0.5852 0.1277 0.085 Uiso 1 1 calc R . .
H13C H 0.7980 0.4572 0.1156 0.085 Uiso 1 1 calc R . .
C14 C 0.8742(3) 0.7313(4) 0.1389(3) 0.0716(12) Uani 1 1 d . . .
H14A H 0.8694 0.7476 0.0769 0.107 Uiso 1 1 calc R . .
H14B H 0.9210 0.7621 0.1629 0.107 Uiso 1 1 calc R . .
H14C H 0.8348 0.7720 0.1671 0.107 Uiso 1 1 calc R . .
C15 C 0.93585(18) 0.5304(4) 0.1196(2) 0.0531(9) Uani 1 1 d . . .
H15A H 0.9344 0.4436 0.1337 0.080 Uiso 1 1 calc R . .
H15B H 0.9806 0.5664 0.1458 0.080 Uiso 1 1 calc R . .
H15C H 0.9347 0.5404 0.0569 0.080 Uiso 1 1 calc R . .
C16 C 0.93824(16) 0.6027(3) 0.3428(2) 0.0368(7) Uani 1 1 d . . .
C17 C 0.9615(2) 0.7338(3) 0.3295(3) 0.0716(13) Uani 1 1 d . . .
H17A H 0.9207 0.7883 0.3393 0.107 Uiso 1 1 calc R . .
H17B H 0.9761 0.7441 0.2705 0.107 Uiso 1 1 calc R . .
H17C H 1.0025 0.7534 0.3703 0.107 Uiso 1 1 calc R . .
C18 C 0.9135(2) 0.5844(4) 0.4333(2) 0.0585(10) Uani 1 1 d . . .
H18A H 0.9538 0.6019 0.4754 0.088 Uiso 1 1 calc R . .
H18B H 0.8976 0.5000 0.4400 0.088 Uiso 1 1 calc R . .
H18C H 0.8729 0.6395 0.4427 0.088 Uiso 1 1 calc R . .
C19 C 1.00364(18) 0.5184(4) 0.3315(2) 0.0537(9) Uani 1 1 d . . .
H19A H 1.0437 0.5416 0.3726 0.081 Uiso 1 1 calc R . .
H19B H 1.0192 0.5260 0.2726 0.081 Uiso 1 1 calc R . .
H19C H 0.9896 0.4340 0.3420 0.081 Uiso 1 1 calc R . .
C20 C 0.56847(15) 0.6425(3) 0.28865(19) 0.0369(6) Uani 1 1 d . . .
C21 C 0.49371(18) 0.6099(4) 0.3196(2) 0.0574(10) Uani 1 1 d . . .
H21A H 0.4568 0.6188 0.2718 0.086 Uiso 1 1 calc R . .
H21B H 0.4822 0.6644 0.3667 0.086 Uiso 1 1 calc R . .
H21C H 0.4942 0.5256 0.3401 0.086 Uiso 1 1 calc R . .
C22 C 0.5718(2) 0.7773(3) 0.2663(3) 0.0663(11) Uani 1 1 d . . .
H22A H 0.5352 0.7957 0.2198 0.099 Uiso 1 1 calc R . .
H22B H 0.6202 0.7969 0.2475 0.099 Uiso 1 1 calc R . .
H22C H 0.5623 0.8258 0.3172 0.099 Uiso 1 1 calc R . .
C23 C 0.58028(19) 0.5664(4) 0.2082(2) 0.0530(9) Uani 1 1 d . . .
H23A H 0.5764 0.4798 0.2222 0.080 Uiso 1 1 calc R . .
H23B H 0.6287 0.5833 0.1884 0.080 Uiso 1 1 calc R . .
H23C H 0.5433 0.5875 0.1627 0.080 Uiso 1 1 calc R . .
C24 C 0.63852(18) 0.6625(4) 0.4770(2) 0.0595(11) Uani 1 1 d . . .
C25 C 0.5751(3) 0.6069(7) 0.5224(3) 0.120(3) Uani 1 1 d . . .
H25A H 0.5825 0.6199 0.5846 0.180 Uiso 1 1 calc R . .
H25B H 0.5725 0.5194 0.5104 0.180 Uiso 1 1 calc R . .
H25C H 0.5296 0.6457 0.5011 0.180 Uiso 1 1 calc R . .
C26 C 0.6342(3) 0.7985(5) 0.4760(3) 0.1016(19) Uani 1 1 d . . .
H26A H 0.6370 0.8291 0.5353 0.152 Uiso 1 1 calc R . .
H26B H 0.5881 0.8239 0.4466 0.152 Uiso 1 1 calc R . .
H26C H 0.6747 0.8316 0.4454 0.152 Uiso 1 1 calc R . .
C27 C 0.7091(2) 0.6212(5) 0.5256(2) 0.0763(14) Uani 1 1 d . . .
H27A H 0.7504 0.6624 0.5017 0.114 Uiso 1 1 calc R . .
H27B H 0.7145 0.5330 0.5193 0.114 Uiso 1 1 calc R . .
H27C H 0.7074 0.6416 0.5867 0.114 Uiso 1 1 calc R . .
C28 C 0.76134(19) 0.7664(3) 0.3115(3) 0.0576(10) Uani 1 1 d . . .
N1 N 0.74499(11) 0.4303(2) 0.32655(14) 0.0281(5) Uani 1 1 d . . .
N2 N 0.85940(12) 0.40510(19) 0.27243(16) 0.0328(5) Uani 1 1 d . . .
N3 N 0.63000(12) 0.4481(2) 0.38218(15) 0.0367(6) Uani 1 1 d . . .
N4 N 0.7678(2) 0.8700(3) 0.3107(4) 0.115(2) Uani 1 1 d . . .
Ni1 Ni 0.75244(2) 0.60107(4) 0.31696(3) 0.02629(15) Uani 1 1 d . . .
P1 P 0.85848(3) 0.55884(6) 0.26964(4) 0.02580(17) Uani 1 1 d . . .
P2 P 0.64459(4) 0.59805(7) 0.36668(4) 0.03179(18) 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 1.296(3) . ?
C1 N1 1.380(3) . ?
C1 C2 1.523(4) . ?
C2 C3 1.488(5) . ?
C2 C6 1.531(5) . ?
C2 C8 1.584(6) . ?
C3 C4 1.318(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.478(4) . ?
C4 C10 1.510(5) . ?
C5 N3 1.301(4) . ?
C5 N1 1.394(3) . ?
C6 C7 1.474(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.503(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.236(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.527(4) . ?
C12 C14 1.528(4) . ?
C12 C15 1.532(4) . ?
C12 P1 1.859(3) . ?
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 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.520(5) . ?
C16 C17 1.520(4) . ?
C16 C19 1.540(4) . ?
C16 P1 1.866(3) . ?
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 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.524(5) . ?
C20 C23 1.531(4) . ?
C20 C21 1.531(4) . ?
C20 P2 1.862(3) . ?
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 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C26 1.497(7) . ?
C24 C25 1.532(6) . ?
C24 C27 1.532(6) . ?
C24 P2 1.866(3) . ?
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 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 N4 1.145(5) . ?
C28 Ni1 1.827(3) . ?
N1 Ni1 1.888(2) . ?
N2 P1 1.691(2) . ?
N3 P2 1.690(3) . ?
Ni1 P2 2.1793(8) . ?
Ni1 P1 2.1825(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
N2 C1 N1 121.6(2) . . ?
N2 C1 C2 117.2(2) . . ?
N1 C1 C2 121.2(2) . . ?
C3 C2 C1 112.7(3) . . ?
C3 C2 C6 109.1(3) . . ?
C1 C2 C6 109.1(3) . . ?
C3 C2 C8 108.7(3) . . ?
C1 C2 C8 107.8(3) . . ?
C6 C2 C8 109.5(3) . . ?
C4 C3 C2 125.1(3) . . ?
C4 C3 H3 117.5 . . ?
C2 C3 H3 117.5 . . ?
C3 C4 C5 119.5(3) . . ?
C3 C4 C10 124.2(3) . . ?
C5 C4 C10 116.2(3) . . ?
N3 C5 N1 121.2(3) . . ?
N3 C5 C4 119.0(3) . . ?
N1 C5 C4 119.8(3) . . ?
C7 C6 C2 114.9(3) . . ?
C7 C6 H6A 108.6 . . ?
C2 C6 H6A 108.6 . . ?
C7 C6 H6B 108.6 . . ?
C2 C6 H6B 108.6 . . ?
H6A C6 H6B 107.5 . . ?
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 114.9(4) . . ?
C9 C8 H8A 108.6 . . ?
C2 C8 H8A 108.6 . . ?
C9 C8 H8B 108.6 . . ?
C2 C8 H8B 108.6 . . ?
H8A C8 H8B 107.5 . . ?
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 . . ?
C11 C10 C4 125.7(4) . . ?
C11 C10 H10A 105.9 . . ?
C4 C10 H10A 105.9 . . ?
C11 C10 H10B 105.9 . . ?
C4 C10 H10B 105.9 . . ?
H10A C10 H10B 106.2 . . ?
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 . . ?
C13 C12 C14 108.7(3) . . ?
C13 C12 C15 108.4(3) . . ?
C14 C12 C15 110.3(3) . . ?
C13 C12 P1 104.9(2) . . ?
C14 C12 P1 111.6(2) . . ?
C15 C12 P1 112.7(2) . . ?
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 . . ?
C18 C16 C17 110.8(3) . . ?
C18 C16 C19 108.0(3) . . ?
C17 C16 C19 109.0(3) . . ?
C18 C16 P1 105.0(2) . . ?
C17 C16 P1 112.3(2) . . ?
C19 C16 P1 111.6(2) . . ?
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 . . ?
C22 C20 C23 109.5(3) . . ?
C22 C20 C21 110.5(3) . . ?
C23 C20 C21 107.8(3) . . ?
C22 C20 P2 111.3(2) . . ?
C23 C20 P2 104.4(2) . . ?
C21 C20 P2 113.0(2) . . ?
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 . . ?
C26 C24 C25 111.2(4) . . ?
C26 C24 C27 110.1(4) . . ?
C25 C24 C27 107.7(4) . . ?
C26 C24 P2 112.1(3) . . ?
C25 C24 P2 111.3(3) . . ?
C27 C24 P2 104.0(2) . . ?
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 . . ?
N4 C28 Ni1 177.8(5) . . ?
C1 N1 C5 121.5(2) . . ?
C1 N1 Ni1 119.21(17) . . ?
C5 N1 Ni1 119.31(19) . . ?
C1 N2 P1 113.47(19) . . ?
C5 N3 P2 113.21(19) . . ?
C28 Ni1 N1 177.97(16) . . ?
C28 Ni1 P2 96.80(11) . . ?
N1 Ni1 P2 83.35(7) . . ?
C28 Ni1 P1 96.35(11) . . ?
N1 Ni1 P1 83.49(7) . . ?
P2 Ni1 P1 166.84(3) . . ?
N2 P1 C12 103.44(13) . . ?
N2 P1 C16 103.68(13) . . ?
C12 P1 C16 113.64(13) . . ?
N2 P1 Ni1 102.22(8) . . ?
C12 P1 Ni1 116.06(10) . . ?
C16 P1 Ni1 115.35(10) . . ?
N3 P2 C20 103.22(13) . . ?
N3 P2 C24 102.69(17) . . ?
C20 P2 C24 114.40(15) . . ?
N3 P2 Ni1 102.86(8) . . ?
C20 P2 Ni1 115.61(9) . . ?
C24 P2 Ni1 115.44(11) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        68.29
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.130
_refine_diff_density_min         -1.268
_refine_diff_density_rms         0.067
####################################################################### 
# 
# 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-3
_database_code_depnum_ccdc_archive 'CCDC 1811343'
_audit_update_record             
;
2017-12-14 deposited with the CCDC.
2018-02-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        'complex 2'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H52 N6 Ni P2'
_chemical_formula_weight         581.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   17.9904(8)
_cell_length_b                   11.7439(5)
_cell_length_c                   14.8246(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.3730(10)
_cell_angle_gamma                90.00
_cell_volume                     3123.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9574
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      72.22

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_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    1.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1256
_exptl_absorpt_coefficient_mu    2.052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6844
_exptl_absorpt_correction_T_max  0.7483
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            53193
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0178
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.46
_diffrn_reflns_theta_max         72.21
_reflns_number_total             6103
_reflns_number_gt                6070
_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)+(0.0325P)²+2.5220P] 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         6103
_refine_ls_number_parameters     340
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0319
_refine_ls_wR_factor_ref         0.0803
_refine_ls_wR_factor_gt          0.0802
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.80226(7) 0.63550(11) 0.80300(9) 0.0091(3) Uani 1 1 d . . .
C2 C 0.79949(7) 0.76475(12) 0.81245(9) 0.0106(3) Uani 1 1 d . . .
C3 C 0.73457(8) 0.80516(12) 0.86062(9) 0.0119(3) Uani 1 1 d . . .
H3 H 0.7316 0.8841 0.8738 0.014 Uiso 1 1 calc R . .
C4 C 0.68025(8) 0.73775(12) 0.88650(9) 0.0110(3) Uani 1 1 d . . .
C5 C 0.68274(8) 0.61450(12) 0.86647(9) 0.0098(3) Uani 1 1 d . . .
C6 C 0.79574(9) 0.81711(13) 0.71597(10) 0.0161(3) Uani 1 1 d . . .
H6A H 0.7988 0.9010 0.7214 0.019 Uiso 1 1 calc R . .
H6B H 0.8397 0.7912 0.6853 0.019 Uiso 1 1 calc R . .
C7 C 0.72545(9) 0.78641(15) 0.65693(11) 0.0227(3) Uani 1 1 d . . .
H7A H 0.7193 0.7035 0.6557 0.034 Uiso 1 1 calc R . .
H7B H 0.7298 0.8145 0.5953 0.034 Uiso 1 1 calc R . .
H7C H 0.6821 0.8215 0.6819 0.034 Uiso 1 1 calc R . .
C8 C 0.87208(8) 0.80639(12) 0.86457(10) 0.0152(3) Uani 1 1 d . . .
H8A H 0.9147 0.7863 0.8292 0.018 Uiso 1 1 calc R . .
H8B H 0.8704 0.8904 0.8690 0.018 Uiso 1 1 calc R . .
C9 C 0.88603(9) 0.75738(14) 0.95935(11) 0.0228(3) Uani 1 1 d . . .
H9A H 0.8444 0.7772 0.9953 0.034 Uiso 1 1 calc R . .
H9B H 0.9323 0.7891 0.9881 0.034 Uiso 1 1 calc R . .
H9C H 0.8904 0.6744 0.9557 0.034 Uiso 1 1 calc R . .
C10 C 0.61503(8) 0.77855(13) 0.93622(10) 0.0152(3) Uani 1 1 d . . .
H10A H 0.6140 0.7347 0.9931 0.018 Uiso 1 1 calc R . .
H10B H 0.5685 0.7612 0.8988 0.018 Uiso 1 1 calc R . .
C11 C 0.61562(9) 0.90528(14) 0.95921(12) 0.0225(3) Uani 1 1 d . . .
H11A H 0.6606 0.9233 0.9981 0.034 Uiso 1 1 calc R . .
H11B H 0.5714 0.9240 0.9910 0.034 Uiso 1 1 calc R . .
H11C H 0.6153 0.9499 0.9033 0.034 Uiso 1 1 calc R . .
C12 C 0.93956(8) 0.40154(12) 0.83350(10) 0.0141(3) Uani 1 1 d . . .
C13 C 0.91165(9) 0.40610(14) 0.92909(10) 0.0204(3) Uani 1 1 d . . .
H13A H 0.8702 0.3525 0.9329 0.031 Uiso 1 1 calc R . .
H13B H 0.8946 0.4834 0.9415 0.031 Uiso 1 1 calc R . .
H13C H 0.9524 0.3853 0.9737 0.031 Uiso 1 1 calc R . .
C14 C 0.96158(10) 0.27857(14) 0.81355(11) 0.0226(3) Uani 1 1 d . . .
H14A H 0.9824 0.2751 0.7544 0.034 Uiso 1 1 calc R . .
H14B H 0.9175 0.2296 0.8131 0.034 Uiso 1 1 calc R . .
H14C H 0.9990 0.2523 0.8604 0.034 Uiso 1 1 calc R . .
C15 C 1.00734(9) 0.48064(14) 0.82992(11) 0.0205(3) Uani 1 1 d . . .
H15A H 1.0467 0.4562 0.8751 0.031 Uiso 1 1 calc R . .
H15B H 0.9926 0.5589 0.8428 0.031 Uiso 1 1 calc R . .
H15C H 1.0259 0.4772 0.7695 0.031 Uiso 1 1 calc R . .
C16 C 0.86997(8) 0.42808(12) 0.63529(9) 0.0124(3) Uani 1 1 d . . .
C17 C 0.80342(8) 0.49086(13) 0.58652(10) 0.0170(3) Uani 1 1 d . . .
H17A H 0.8082 0.5728 0.5982 0.025 Uiso 1 1 calc R . .
H17B H 0.7569 0.4629 0.6090 0.025 Uiso 1 1 calc R . .
H17C H 0.8028 0.4769 0.5213 0.025 Uiso 1 1 calc R . .
C18 C 0.86456(10) 0.30165(13) 0.60952(11) 0.0203(3) Uani 1 1 d . . .
H18A H 0.8626 0.2941 0.5435 0.030 Uiso 1 1 calc R . .
H18B H 0.8193 0.2690 0.6318 0.030 Uiso 1 1 calc R . .
H18C H 0.9083 0.2611 0.6368 0.030 Uiso 1 1 calc R . .
C19 C 0.94237(9) 0.47939(14) 0.60539(10) 0.0188(3) Uani 1 1 d . . .
H19A H 0.9848 0.4338 0.6300 0.028 Uiso 1 1 calc R . .
H19B H 0.9476 0.5577 0.6279 0.028 Uiso 1 1 calc R . .
H19C H 0.9410 0.4795 0.5392 0.028 Uiso 1 1 calc R . .
C20 C 0.64068(8) 0.34463(12) 0.98027(9) 0.0140(3) Uani 1 1 d . . .
C21 C 0.69422(10) 0.41614(14) 1.04314(11) 0.0228(3) Uani 1 1 d . . .
H21A H 0.6726 0.4917 1.0513 0.034 Uiso 1 1 calc R . .
H21B H 0.7420 0.4241 1.0162 0.034 Uiso 1 1 calc R . .
H21C H 0.7022 0.3782 1.1020 0.034 Uiso 1 1 calc R . .
C22 C 0.56395(9) 0.34288(15) 1.01795(10) 0.0212(3) Uani 1 1 d . . .
H22A H 0.5312 0.2902 0.9823 0.032 Uiso 1 1 calc R . .
H22B H 0.5424 0.4196 1.0146 0.032 Uiso 1 1 calc R . .
H22C H 0.5690 0.3177 1.0812 0.032 Uiso 1 1 calc R . .
C23 C 0.67180(10) 0.22340(13) 0.97651(11) 0.0211(3) Uani 1 1 d . . .
H23A H 0.6725 0.1886 1.0367 0.032 Uiso 1 1 calc R . .
H23B H 0.7226 0.2260 0.9571 0.032 Uiso 1 1 calc R . .
H23C H 0.6402 0.1780 0.9334 0.032 Uiso 1 1 calc R . .
C24 C 0.55769(8) 0.37201(13) 0.78900(10) 0.0144(3) Uani 1 1 d . . .
C25 C 0.48464(8) 0.42619(14) 0.81519(11) 0.0196(3) Uani 1 1 d . . .
H25A H 0.4452 0.4123 0.7671 0.029 Uiso 1 1 calc R . .
H25B H 0.4917 0.5084 0.8234 0.029 Uiso 1 1 calc R . .
H25C H 0.4704 0.3924 0.8718 0.029 Uiso 1 1 calc R . .
C26 C 0.54981(9) 0.24206(13) 0.78168(11) 0.0203(3) Uani 1 1 d . . .
H26A H 0.5355 0.2113 0.8393 0.030 Uiso 1 1 calc R . .
H26B H 0.5975 0.2088 0.7674 0.030 Uiso 1 1 calc R . .
H26C H 0.5114 0.2231 0.7336 0.030 Uiso 1 1 calc R . .
C27 C 0.57572(9) 0.42087(14) 0.69651(10) 0.0201(3) Uani 1 1 d . . .
H27A H 0.6210 0.3847 0.6772 0.030 Uiso 1 1 calc R . .
H27B H 0.5836 0.5032 0.7019 0.030 Uiso 1 1 calc R . .
H27C H 0.5340 0.4057 0.6517 0.030 Uiso 1 1 calc R . .
N1 N 0.74421(6) 0.56781(10) 0.82771(8) 0.0096(2) Uani 1 1 d . . .
N2 N 0.86066(7) 0.59346(10) 0.76907(8) 0.0105(2) Uani 1 1 d . . .
N3 N 0.62678(6) 0.55196(10) 0.88714(8) 0.0111(2) Uani 1 1 d . . .
N4 N 0.74061(8) 0.25656(11) 0.76779(9) 0.0192(3) Uani 1 1 d . . .
N5 N 0.77080(8) 0.17409(11) 0.80214(10) 0.0232(3) Uani 1 1 d . . .
N6 N 0.79760(11) 0.09127(13) 0.83145(13) 0.0405(4) Uani 1 1 d . . .
Ni1 Ni 0.747101(13) 0.409543(19) 0.804653(16) 0.00997(8) Uani 1 1 d . . .
P1 P 0.858015(19) 0.45015(3) 0.75764(2) 0.00903(8) Uani 1 1 d . . .
P2 P 0.640062(19) 0.41190(3) 0.86637(2) 0.00985(9) 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 1.2967(18) . ?
C1 N1 1.3838(18) . ?
C1 C2 1.5255(18) . ?
C2 C3 1.4922(19) . ?
C2 C8 1.5452(19) . ?
C2 C6 1.5536(19) . ?
C3 C4 1.336(2) . ?
C4 C5 1.4789(19) . ?
C4 C10 1.5105(19) . ?
C5 N3 1.3015(19) . ?
C5 N1 1.3966(18) . ?
C6 C7 1.525(2) . ?
C8 C9 1.521(2) . ?
C10 C11 1.527(2) . ?
C12 C14 1.532(2) . ?
C12 C15 1.537(2) . ?
C12 C13 1.540(2) . ?
C12 P1 1.8684(15) . ?
C16 C19 1.531(2) . ?
C16 C18 1.534(2) . ?
C16 C17 1.539(2) . ?
C16 P1 1.8609(14) . ?
C20 C22 1.528(2) . ?
C20 C23 1.532(2) . ?
C20 C21 1.538(2) . ?
C20 P2 1.8636(14) . ?
C24 C26 1.536(2) . ?
C24 C25 1.536(2) . ?
C24 C27 1.543(2) . ?
C24 P2 1.8632(15) . ?
N1 Ni1 1.8913(12) . ?
N2 P1 1.6918(12) . ?
N3 P2 1.6937(12) . ?
N4 N5 1.204(2) . ?
N4 Ni1 1.8790(13) . ?
N5 N6 1.155(2) . ?
Ni1 P2 2.1942(4) . ?
Ni1 P1 2.2151(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
N2 C1 N1 122.28(12) . . ?
N2 C1 C2 116.59(12) . . ?
N1 C1 C2 121.11(12) . . ?
C3 C2 C1 113.11(11) . . ?
C3 C2 C8 108.82(11) . . ?
C1 C2 C8 109.18(11) . . ?
C3 C2 C6 109.52(11) . . ?
C1 C2 C6 107.98(11) . . ?
C8 C2 C6 108.11(11) . . ?
C4 C3 C2 124.41(13) . . ?
C3 C4 C5 119.22(13) . . ?
C3 C4 C10 124.36(13) . . ?
C5 C4 C10 116.43(12) . . ?
N3 C5 N1 121.75(13) . . ?
N3 C5 C4 117.98(12) . . ?
N1 C5 C4 120.26(12) . . ?
C7 C6 C2 114.25(12) . . ?
C9 C8 C2 114.56(12) . . ?
C4 C10 C11 115.20(13) . . ?
C14 C12 C15 110.20(13) . . ?
C14 C12 C13 108.52(12) . . ?
C15 C12 C13 109.02(12) . . ?
C14 C12 P1 112.00(10) . . ?
C15 C12 P1 112.52(10) . . ?
C13 C12 P1 104.31(10) . . ?
C19 C16 C18 110.37(12) . . ?
C19 C16 C17 108.90(12) . . ?
C18 C16 C17 108.32(12) . . ?
C19 C16 P1 113.05(10) . . ?
C18 C16 P1 111.57(10) . . ?
C17 C16 P1 104.33(9) . . ?
C22 C20 C23 110.09(13) . . ?
C22 C20 C21 109.10(13) . . ?
C23 C20 C21 108.41(13) . . ?
C22 C20 P2 113.18(10) . . ?
C23 C20 P2 109.74(10) . . ?
C21 C20 P2 106.13(10) . . ?
C26 C24 C25 110.68(13) . . ?
C26 C24 C27 109.34(12) . . ?
C25 C24 C27 108.19(13) . . ?
C26 C24 P2 110.99(10) . . ?
C25 C24 P2 113.32(10) . . ?
C27 C24 P2 104.02(10) . . ?
C1 N1 C5 121.37(12) . . ?
C1 N1 Ni1 119.01(9) . . ?
C5 N1 Ni1 119.59(9) . . ?
C1 N2 P1 113.59(10) . . ?
C5 N3 P2 112.51(10) . . ?
N5 N4 Ni1 129.05(12) . . ?
N6 N5 N4 176.16(19) . . ?
N4 Ni1 N1 172.02(6) . . ?
N4 Ni1 P2 95.52(4) . . ?
N1 Ni1 P2 82.83(4) . . ?
N4 Ni1 P1 98.74(4) . . ?
N1 Ni1 P1 83.29(4) . . ?
P2 Ni1 P1 165.629(17) . . ?
N2 P1 C16 103.40(6) . . ?
N2 P1 C12 103.23(6) . . ?
C16 P1 C12 113.60(7) . . ?
N2 P1 Ni1 101.64(4) . . ?
C16 P1 Ni1 116.78(5) . . ?
C12 P1 Ni1 115.44(5) . . ?
N3 P2 C24 103.86(6) . . ?
N3 P2 C20 103.78(6) . . ?
C24 P2 C20 113.62(7) . . ?
N3 P2 Ni1 103.21(4) . . ?
C24 P2 Ni1 114.98(5) . . ?
C20 P2 Ni1 115.32(5) . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        72.21
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.060
####################################################################### 
# 
# 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-8
_database_code_depnum_ccdc_archive 'CCDC 1811346'
_audit_update_record             
;
2017-12-14 deposited with the CCDC.
2018-02-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        complex-3b
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H128 N10 Ni2 P4'
_chemical_formula_weight         1447.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   8.5405(2)
_cell_length_b                   23.6154(6)
_cell_length_c                   41.0704(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.8000(10)
_cell_angle_gamma                90.00
_cell_volume                     8282.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    181(2)
_cell_measurement_reflns_used    9796
_cell_measurement_theta_min      2.85
_cell_measurement_theta_max      68.22

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_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    1.161
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3128
_exptl_absorpt_coefficient_mu    1.636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7356
_exptl_absorpt_correction_T_max  0.7915
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      181(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            236639
_diffrn_reflns_av_R_equivalents  0.1072
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         68.80
_reflns_number_total             15235
_reflns_number_gt                12178
_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)+(0.1322P)²+20.4090P] 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         15235
_refine_ls_number_parameters     869
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0882
_refine_ls_wR_factor_ref         0.2656
_refine_ls_wR_factor_gt          0.2501
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.004
_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 -0.1003(6) 0.7471(2) 0.55211(11) 0.0492(12) Uani 1 1 d . . .
C2 C -0.1399(9) 0.6989(2) 0.57433(13) 0.0682(17) Uani 1 1 d . . .
C3 C -0.1262(11) 0.6434(3) 0.55901(17) 0.093(2) Uani 1 1 d . . .
H3 H -0.1549 0.6114 0.5716 0.111 Uiso 1 1 calc R . .
C4 C -0.0757(11) 0.6337(3) 0.52822(18) 0.098(3) Uani 1 1 d . . .
C5 C -0.0305(8) 0.6830(3) 0.50888(13) 0.0682(16) Uani 1 1 d . . .
C6 C -0.3130(13) 0.7057(3) 0.5855(3) 0.122(4) Uani 1 1 d . . .
H6A H -0.3332 0.6772 0.6026 0.146 Uiso 1 1 calc R . .
H6B H -0.3244 0.7435 0.5955 0.146 Uiso 1 1 calc R . .
C7 C -0.4320(14) 0.6997(6) 0.5604(4) 0.191(7) Uani 1 1 d . . .
H7A H -0.4174 0.7289 0.5438 0.287 Uiso 1 1 calc R . .
H7B H -0.5357 0.7040 0.5701 0.287 Uiso 1 1 calc R . .
H7C H -0.4238 0.6622 0.5504 0.287 Uiso 1 1 calc R . .
C8 C -0.0442(15) 0.7041(3) 0.60566(18) 0.123(4) Uani 1 1 d . . .
H8A H -0.0609 0.7422 0.6151 0.148 Uiso 1 1 calc R . .
H8B H -0.0820 0.6758 0.6215 0.148 Uiso 1 1 calc R . .
C9 C 0.1250(18) 0.6955(5) 0.6008(4) 0.222(9) Uani 1 1 d . . .
H9A H 0.1443 0.6559 0.5949 0.334 Uiso 1 1 calc R . .
H9B H 0.1823 0.7045 0.6209 0.334 Uiso 1 1 calc R . .
H9C H 0.1607 0.7203 0.5833 0.334 Uiso 1 1 calc R . .
C10 C -0.095(2) 0.5797(5) 0.5089(4) 0.237(10) Uani 1 1 d D . .
H10A H -0.1751 0.5853 0.4916 0.285 Uiso 1 1 calc R . .
H10B H 0.0053 0.5701 0.4984 0.285 Uiso 1 1 calc R . .
C11 C -0.142(3) 0.5326(9) 0.5302(5) 0.303(11) Uani 1 1 d DU . .
H11A H -0.2319 0.5444 0.5433 0.455 Uiso 1 1 calc R . .
H11B H -0.0548 0.5223 0.5447 0.455 Uiso 1 1 calc R . .
H11C H -0.1720 0.4998 0.5169 0.455 Uiso 1 1 calc R . .
C12 C 0.0865(6) 0.8887(2) 0.55818(13) 0.0553(13) Uani 1 1 d . . .
C13 C 0.2224(7) 0.8466(3) 0.56116(16) 0.0726(17) Uani 1 1 d . . .
H13A H 0.2522 0.8338 0.5394 0.109 Uiso 1 1 calc R . .
H13B H 0.1898 0.8140 0.5742 0.109 Uiso 1 1 calc R . .
H13C H 0.3120 0.8651 0.5718 0.109 Uiso 1 1 calc R . .
C14 C 0.1408(8) 0.9389(3) 0.53928(18) 0.088(2) Uani 1 1 d . . .
H14A H 0.0665 0.9701 0.5419 0.132 Uiso 1 1 calc R . .
H14B H 0.1472 0.9289 0.5162 0.132 Uiso 1 1 calc R . .
H14C H 0.2444 0.9506 0.5474 0.132 Uiso 1 1 calc R . .
C15 C 0.0378(8) 0.9062(3) 0.59274(16) 0.0799(19) Uani 1 1 d . . .
H15A H 0.1303 0.9187 0.6051 0.120 Uiso 1 1 calc R . .
H15B H -0.0099 0.8738 0.6037 0.120 Uiso 1 1 calc R . .
H15C H -0.0381 0.9373 0.5913 0.120 Uiso 1 1 calc R . .
C16 C -0.2567(6) 0.8900(2) 0.53014(13) 0.0533(13) Uani 1 1 d . . .
C17 C -0.3666(7) 0.8498(3) 0.51222(18) 0.0783(19) Uani 1 1 d . . .
H17A H -0.4678 0.8685 0.5085 0.117 Uiso 1 1 calc R . .
H17B H -0.3817 0.8157 0.5253 0.117 Uiso 1 1 calc R . .
H17C H -0.3212 0.8394 0.4913 0.117 Uiso 1 1 calc R . .
C18 C -0.2290(8) 0.9417(3) 0.50903(17) 0.0776(19) Uani 1 1 d . . .
H18A H -0.1722 0.9304 0.4895 0.116 Uiso 1 1 calc R . .
H18B H -0.1670 0.9695 0.5213 0.116 Uiso 1 1 calc R . .
H18C H -0.3299 0.9584 0.5027 0.116 Uiso 1 1 calc R . .
C19 C -0.3315(7) 0.9077(3) 0.56238(15) 0.0735(17) Uani 1 1 d . . .
H19A H -0.4391 0.9205 0.5582 0.110 Uiso 1 1 calc R . .
H19B H -0.2707 0.9386 0.5722 0.110 Uiso 1 1 calc R . .
H19C H -0.3324 0.8753 0.5773 0.110 Uiso 1 1 calc R . .
C20 C 0.2823(7) 0.7274(4) 0.45150(18) 0.089(2) Uani 1 1 d . . .
C21 C 0.3223(10) 0.6736(5) 0.4333(3) 0.137(4) Uani 1 1 d . . .
H21A H 0.2816 0.6761 0.4109 0.206 Uiso 1 1 calc R . .
H21B H 0.2749 0.6411 0.4442 0.206 Uiso 1 1 calc R . .
H21C H 0.4363 0.6688 0.4330 0.206 Uiso 1 1 calc R . .
C22 C 0.3453(10) 0.7806(5) 0.4361(4) 0.175(6) Uani 1 1 d . . .
H22A H 0.4599 0.7807 0.4378 0.263 Uiso 1 1 calc R . .
H22B H 0.3035 0.8138 0.4473 0.263 Uiso 1 1 calc R . .
H22C H 0.3134 0.7818 0.4131 0.263 Uiso 1 1 calc R . .
C23 C 0.3578(9) 0.7232(6) 0.4855(2) 0.163(6) Uani 1 1 d . . .
H23A H 0.4719 0.7253 0.4837 0.244 Uiso 1 1 calc R . .
H23B H 0.3287 0.6871 0.4955 0.244 Uiso 1 1 calc R . .
H23C H 0.3209 0.7546 0.4990 0.244 Uiso 1 1 calc R . .
C24 C -0.0535(7) 0.7317(4) 0.42169(14) 0.088(2) Uani 1 1 d . . .
C25 C -0.0468(11) 0.6737(5) 0.4054(2) 0.138(4) Uani 1 1 d . . .
H25A H -0.0720 0.6443 0.4213 0.206 Uiso 1 1 calc R . .
H25B H 0.0587 0.6672 0.3971 0.206 Uiso 1 1 calc R . .
H25C H -0.1228 0.6724 0.3873 0.206 Uiso 1 1 calc R . .
C26 C -0.0027(15) 0.7769(6) 0.3978(2) 0.183(6) Uani 1 1 d . . .
H26A H -0.0854 0.7827 0.3813 0.274 Uiso 1 1 calc R . .
H26B H 0.0936 0.7648 0.3871 0.274 Uiso 1 1 calc R . .
H26C H 0.0166 0.8125 0.4095 0.274 Uiso 1 1 calc R . .
C27 C -0.2188(8) 0.7399(7) 0.43352(19) 0.161(6) Uani 1 1 d . . .
H27A H -0.2915 0.7400 0.4148 0.241 Uiso 1 1 calc R . .
H27B H -0.2261 0.7760 0.4451 0.241 Uiso 1 1 calc R . .
H27C H -0.2460 0.7089 0.4483 0.241 Uiso 1 1 calc R . .
C28 C 0.0906(6) 0.8955(3) 0.45151(12) 0.0615(15) Uani 1 1 d . . .
C29 C 0.1993(8) 0.9376(2) 0.40489(13) 0.0627(15) Uani 1 1 d . . .
C30 C 0.3610(9) 0.9402(2) 0.40353(16) 0.0711(17) Uani 1 1 d . . .
C31 C 0.4293(9) 0.9468(3) 0.3736(2) 0.085(2) Uani 1 1 d . . .
H31 H 0.5400 0.9479 0.3718 0.102 Uiso 1 1 calc R . .
C32 C 0.3343(12) 0.9518(3) 0.34593(17) 0.085(2) Uani 1 1 d . . .
H32 H 0.3821 0.9581 0.3255 0.102 Uiso 1 1 calc R . .
C33 C 0.1789(12) 0.9481(3) 0.34704(16) 0.089(2) Uani 1 1 d . . .
H33 H 0.1182 0.9498 0.3275 0.106 Uiso 1 1 calc R . .
C34 C 0.1058(9) 0.9419(3) 0.37676(17) 0.0754(18) Uani 1 1 d . . .
C35 C -0.0736(11) 0.9387(4) 0.3789(3) 0.137(4) Uani 1 1 d . . .
H35A H -0.1189 0.9356 0.3569 0.205 Uiso 1 1 calc R . .
H35B H -0.1131 0.9731 0.3893 0.205 Uiso 1 1 calc R . .
H35C H -0.1031 0.9055 0.3917 0.205 Uiso 1 1 calc R . .
C36 C 0.4584(12) 0.9363(4) 0.4334(2) 0.119(3) Uani 1 1 d . . .
H36A H 0.5658 0.9479 0.4287 0.179 Uiso 1 1 calc R . .
H36B H 0.4586 0.8971 0.4414 0.179 Uiso 1 1 calc R . .
H36C H 0.4155 0.9612 0.4502 0.179 Uiso 1 1 calc R . .
C37 C 0.4683(6) 0.91163(19) 0.74827(12) 0.0438(10) Uani 1 1 d . . .
C38 C 0.4220(8) 0.9663(2) 0.76452(13) 0.0645(15) Uani 1 1 d . . .
C39 C 0.3463(7) 0.9587(2) 0.79538(13) 0.0618(15) Uani 1 1 d . . .
H39 H 0.3035 0.9913 0.8054 0.074 Uiso 1 1 calc R . .
C40 C 0.3313(10) 0.9086(3) 0.8113(2) 0.102(3) Uani 1 1 d . . .
C41 C 0.3789(6) 0.8559(2) 0.79370(13) 0.0554(13) Uani 1 1 d . . .
C42 C 0.3570(9) 1.0101(2) 0.74266(17) 0.081(2) Uani 1 1 d . . .
H42A H 0.4333 1.0177 0.7253 0.097 Uiso 1 1 calc R . .
H42B H 0.3442 1.0456 0.7552 0.097 Uiso 1 1 calc R . .
C43 C 0.2036(13) 0.9951(5) 0.7272(2) 0.148(5) Uani 1 1 d . . .
H43A H 0.2199 0.9668 0.7102 0.222 Uiso 1 1 calc R . .
H43B H 0.1561 1.0291 0.7176 0.222 Uiso 1 1 calc R . .
H43C H 0.1339 0.9796 0.7438 0.222 Uiso 1 1 calc R . .
C46 C 0.2058(9) 0.9001(3) 0.83587(15) 0.0775(19) Uani 1 1 d . . .
H46A H 0.1981 0.9344 0.8496 0.093 Uiso 1 1 calc R . .
H46B H 0.2346 0.8679 0.8502 0.093 Uiso 1 1 calc R . .
C47 C 0.0490(11) 0.8886(5) 0.8201(3) 0.157(5) Uani 1 1 d . . .
H47A H 0.0109 0.9230 0.8093 0.236 Uiso 1 1 calc R . .
H47B H -0.0256 0.8770 0.8368 0.236 Uiso 1 1 calc R . .
H47C H 0.0595 0.8582 0.8040 0.236 Uiso 1 1 calc R . .
C48 C 0.7977(5) 0.8566(2) 0.69860(12) 0.0475(11) Uani 1 1 d . . .
C49 C 0.8459(7) 0.9043(3) 0.67638(18) 0.079(2) Uani 1 1 d . . .
H49A H 0.9604 0.9065 0.6758 0.119 Uiso 1 1 calc R . .
H49B H 0.8039 0.9401 0.6845 0.119 Uiso 1 1 calc R . .
H49C H 0.8047 0.8973 0.6544 0.119 Uiso 1 1 calc R . .
C50 C 0.8650(7) 0.8690(3) 0.73274(16) 0.0776(19) Uani 1 1 d . . .
H50A H 0.9792 0.8721 0.7317 0.116 Uiso 1 1 calc R . .
H50B H 0.8371 0.8382 0.7475 0.116 Uiso 1 1 calc R . .
H50C H 0.8215 0.9047 0.7408 0.116 Uiso 1 1 calc R . .
C51 C 0.8647(7) 0.8003(3) 0.6880(2) 0.085(2) Uani 1 1 d . . .
H51A H 0.8306 0.7921 0.6657 0.127 Uiso 1 1 calc R . .
H51B H 0.8276 0.7703 0.7025 0.127 Uiso 1 1 calc R . .
H51C H 0.9793 0.8020 0.6891 0.127 Uiso 1 1 calc R . .
C52 C 0.4680(5) 0.8501(2) 0.66512(11) 0.0453(11) Uani 1 1 d . . .
C53 C 0.4695(7) 0.9075(2) 0.64770(13) 0.0609(14) Uani 1 1 d . . .
H53A H 0.4019 0.9057 0.6283 0.091 Uiso 1 1 calc R . .
H53B H 0.5768 0.9166 0.6413 0.091 Uiso 1 1 calc R . .
H53C H 0.4309 0.9369 0.6624 0.091 Uiso 1 1 calc R . .
C54 C 0.3006(6) 0.8359(3) 0.67483(15) 0.0697(17) Uani 1 1 d . . .
H54A H 0.2345 0.8327 0.6552 0.105 Uiso 1 1 calc R . .
H54B H 0.2601 0.8661 0.6888 0.105 Uiso 1 1 calc R . .
H54C H 0.2998 0.8000 0.6867 0.105 Uiso 1 1 calc R . .
C55 C 0.5301(8) 0.8043(3) 0.64244(14) 0.0717(17) Uani 1 1 d . . .
H55A H 0.5379 0.7684 0.6543 0.108 Uiso 1 1 calc R . .
H55B H 0.6338 0.8153 0.6347 0.108 Uiso 1 1 calc R . .
H55C H 0.4583 0.7999 0.6238 0.108 Uiso 1 1 calc R . .
C56 C 0.5802(6) 0.7221(3) 0.81339(12) 0.0573(13) Uani 1 1 d . . .
C57 C 0.7035(8) 0.7691(4) 0.81619(17) 0.095(3) Uani 1 1 d . . .
H57A H 0.7962 0.7546 0.8278 0.143 Uiso 1 1 calc R . .
H57B H 0.6601 0.8012 0.8282 0.143 Uiso 1 1 calc R . .
H57C H 0.7330 0.7815 0.7944 0.143 Uiso 1 1 calc R . .
C58 C 0.5210(9) 0.7093(4) 0.84734(15) 0.087(2) Uani 1 1 d . . .
H58A H 0.4551 0.6753 0.8466 0.131 Uiso 1 1 calc R . .
H58B H 0.4594 0.7414 0.8552 0.131 Uiso 1 1 calc R . .
H58C H 0.6103 0.7028 0.8621 0.131 Uiso 1 1 calc R . .
C59 C 0.6546(8) 0.6704(3) 0.79863(18) 0.087(2) Uani 1 1 d . . .
H59A H 0.7473 0.6597 0.8115 0.131 Uiso 1 1 calc R . .
H59B H 0.6854 0.6788 0.7762 0.131 Uiso 1 1 calc R . .
H59C H 0.5793 0.6391 0.7985 0.131 Uiso 1 1 calc R . .
C60 C 0.2476(6) 0.7070(2) 0.78220(13) 0.0481(11) Uani 1 1 d . . .
C61 C 0.1573(7) 0.7005(3) 0.81401(16) 0.0673(16) Uani 1 1 d . . .
H61A H 0.0587 0.6805 0.8097 0.101 Uiso 1 1 calc R . .
H61B H 0.1348 0.7381 0.8230 0.101 Uiso 1 1 calc R . .
H61C H 0.2206 0.6789 0.8297 0.101 Uiso 1 1 calc R . .
C62 C 0.2886(7) 0.6484(2) 0.76894(15) 0.0602(14) Uani 1 1 d . . .
H62A H 0.1920 0.6276 0.7639 0.090 Uiso 1 1 calc R . .
H62B H 0.3501 0.6276 0.7853 0.090 Uiso 1 1 calc R . .
H62C H 0.3499 0.6526 0.7491 0.090 Uiso 1 1 calc R . .
C63 C 0.1447(7) 0.7374(3) 0.75693(16) 0.0689(16) Uani 1 1 d . . .
H63A H 0.1961 0.7366 0.7357 0.103 Uiso 1 1 calc R . .
H63B H 0.1289 0.7768 0.7637 0.103 Uiso 1 1 calc R . .
H63C H 0.0431 0.7183 0.7552 0.103 Uiso 1 1 calc R . .
C64 C 0.6204(7) 0.6853(2) 0.71287(12) 0.0545(13) Uani 1 1 d . . .
C65 C 0.7204(8) 0.6122(2) 0.67910(13) 0.0568(14) Uani 1 1 d . . .
C66 C 0.6048(8) 0.5999(2) 0.65723(15) 0.0687(16) Uani 1 1 d . . .
C67 C 0.6408(13) 0.5664(3) 0.63055(17) 0.093(3) Uani 1 1 d . . .
H67 H 0.5618 0.5575 0.6148 0.112 Uiso 1 1 calc R . .
C68 C 0.7906(15) 0.5460(3) 0.62679(18) 0.100(3) Uani 1 1 d . . .
H68 H 0.8140 0.5230 0.6085 0.120 Uiso 1 1 calc R . .
C69 C 0.9039(11) 0.5582(3) 0.6486(2) 0.095(3) Uani 1 1 d . . .
H69 H 1.0071 0.5442 0.6457 0.114 Uiso 1 1 calc R . .
C70 C 0.8699(9) 0.5907(3) 0.67498(17) 0.0740(18) Uani 1 1 d . . .
C71 C 1.0000(10) 0.6031(4) 0.6996(3) 0.122(3) Uani 1 1 d . . .
H71A H 0.9823 0.5813 0.7195 0.183 Uiso 1 1 calc R . .
H71B H 1.0005 0.6436 0.7048 0.183 Uiso 1 1 calc R . .
H71C H 1.1011 0.5925 0.6905 0.183 Uiso 1 1 calc R . .
C72 C 0.4410(10) 0.6217(3) 0.6616(2) 0.097(2) Uani 1 1 d . . .
H72A H 0.4082 0.6148 0.6840 0.145 Uiso 1 1 calc R . .
H72B H 0.3698 0.6021 0.6465 0.145 Uiso 1 1 calc R . .
H72C H 0.4383 0.6625 0.6571 0.145 Uiso 1 1 calc R . .
C73 C 0.5262(14) 0.5306(6) 0.4415(4) 0.272(14) Uani 1 1 d G . .
H73 H 0.4390 0.5523 0.4484 0.327 Uiso 1 1 calc R . .
C74 C 0.5572(16) 0.4783(7) 0.4557(3) 0.278(14) Uani 1 1 d G . .
H74 H 0.4913 0.4643 0.4723 0.334 Uiso 1 1 calc R . .
C75 C 0.6847(17) 0.4466(5) 0.4456(3) 0.226(9) Uani 1 1 d G . .
H75 H 0.7060 0.4108 0.4553 0.272 Uiso 1 1 calc R . .
C76 C 0.7812(12) 0.4671(5) 0.4213(4) 0.209(8) Uani 1 1 d G . .
H76 H 0.8684 0.4454 0.4144 0.251 Uiso 1 1 calc R . .
C77 C 0.7502(15) 0.5194(6) 0.4071(3) 0.221(8) Uani 1 1 d G . .
H77 H 0.8161 0.5335 0.3905 0.266 Uiso 1 1 calc R . .
C78 C 0.6226(18) 0.5512(4) 0.4172(4) 0.310(16) Uani 1 1 d G . .
H78 H 0.6014 0.5869 0.4075 0.373 Uiso 1 1 calc R . .
N1 N -0.0443(5) 0.73843(19) 0.52082(9) 0.0492(10) Uani 1 1 d . . .
N2 N -0.1196(5) 0.79838(17) 0.56299(9) 0.0451(9) Uani 1 1 d . . .
N3 N 0.0242(6) 0.6749(2) 0.47988(12) 0.0740(15) Uani 1 1 d . . .
N4 N 0.0533(9) 0.8623(3) 0.46880(14) 0.106(2) Uani 1 1 d . . .
N5 N 0.1239(10) 0.9369(3) 0.43482(15) 0.112(3) Uani 1 1 d . . .
N6 N 0.4455(4) 0.86017(15) 0.76318(9) 0.0375(8) Uani 1 1 d . . .
N7 N 0.5343(5) 0.91572(15) 0.71996(9) 0.0422(9) Uani 1 1 d . . .
N8 N 0.3581(6) 0.80851(18) 0.80820(11) 0.0596(12) Uani 1 1 d . . .
N9 N 0.5585(5) 0.72650(18) 0.72114(10) 0.0528(10) Uani 1 1 d . . .
N10 N 0.6983(7) 0.6406(2) 0.70826(12) 0.0774(16) Uani 1 1 d . . .
Ni1 Ni 0.00614(10) 0.80055(4) 0.494309(19) 0.0552(3) Uani 1 1 d . . .
Ni2 Ni 0.50616(8) 0.79297(3) 0.741890(16) 0.0347(2) Uani 1 1 d . . .
P1 P -0.07099(14) 0.84966(6) 0.53641(3) 0.0446(3) Uani 1 1 d . . .
P2 P 0.06952(15) 0.73431(8) 0.45969(3) 0.0648(4) Uani 1 1 d . . .
P3 P 0.58131(12) 0.85209(5) 0.70418(3) 0.0352(3) Uani 1 1 d . . .
P4 P 0.42334(14) 0.75258(5) 0.78656(3) 0.0407(3) Uani 1 1 d . . .
C44 C 0.5935(14) 0.9991(4) 0.7731(3) 0.143(4) Uani 1 1 d D . .
H44A H 0.6576 1.0013 0.7533 0.171 Uiso 1 1 calc R . .
H44B H 0.5736 1.0381 0.7809 0.171 Uiso 1 1 calc R . .
C45 C 0.6862(18) 0.9633(6) 0.8010(4) 0.201(6) Uani 1 1 d DU . .
H45A H 0.6105 0.9455 0.8155 0.302 Uiso 1 1 calc R . .
H45B H 0.7541 0.9889 0.8137 0.302 Uiso 1 1 calc R . .
H45C H 0.7500 0.9340 0.7908 0.302 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.303(6) . ?
C1 N1 1.393(6) . ?
C1 C2 1.500(7) . ?
C2 C3 1.458(9) . ?
C2 C8 1.520(10) . ?
C2 C6 1.563(12) . ?
C3 C4 1.361(9) . ?
C4 C5 1.464(10) . ?
C4 C10 1.510(14) . ?
C5 N3 1.300(7) . ?
C5 N1 1.403(7) . ?
C6 C7 1.443(16) . ?
C8 C9 1.475(18) . ?
C10 C11 1.476(16) . ?
C12 C14 1.495(8) . ?
C12 C13 1.530(8) . ?
C12 C15 1.542(8) . ?
C12 P1 1.850(5) . ?
C16 C18 1.517(8) . ?
C16 C17 1.518(8) . ?
C16 C19 1.536(8) . ?
C16 P1 1.865(5) . ?
C20 C22 1.511(14) . ?
C20 C21 1.516(12) . ?
C20 C23 1.533(11) . ?
C20 P2 1.860(6) . ?
C24 C27 1.512(9) . ?
C24 C26 1.518(13) . ?
C24 C25 1.525(13) . ?
C24 P2 1.870(6) . ?
C28 N4 1.108(8) . ?
C28 N5 1.229(9) . ?
C29 C30 1.384(9) . ?
C29 N5 1.396(7) . ?
C29 C34 1.399(9) . ?
C30 C31 1.378(9) . ?
C30 C36 1.477(10) . ?
C31 C32 1.390(11) . ?
C32 C33 1.332(11) . ?
C33 C34 1.386(10) . ?
C34 C35 1.538(12) . ?
C37 N7 1.303(6) . ?
C37 N6 1.376(6) . ?
C37 C38 1.509(6) . ?
C38 C39 1.442(8) . ?
C38 C42 1.473(8) . ?
C38 C44 1.689(12) . ?
C39 C40 1.358(9) . ?
C40 C46 1.496(8) . ?
C40 C41 1.498(7) . ?
C41 N8 1.282(7) . ?
C41 N6 1.387(6) . ?
C42 C43 1.490(12) . ?
C46 C47 1.504(12) . ?
C48 C49 1.511(7) . ?
C48 C51 1.513(8) . ?
C48 C50 1.536(8) . ?
C48 P3 1.868(5) . ?
C52 C54 1.527(7) . ?
C52 C55 1.527(7) . ?
C52 C53 1.532(7) . ?
C52 P3 1.863(5) . ?
C56 C59 1.508(9) . ?
C56 C58 1.520(8) . ?
C56 C57 1.533(8) . ?
C56 P4 1.867(6) . ?
C60 C63 1.529(8) . ?
C60 C62 1.530(7) . ?
C60 C61 1.534(7) . ?
C60 P4 1.853(5) . ?
C64 N9 1.160(6) . ?
C64 N10 1.265(7) . ?
C65 C66 1.356(9) . ?
C65 C70 1.387(9) . ?
C65 N10 1.388(7) . ?
C66 C67 1.390(10) . ?
C66 C72 1.503(10) . ?
C67 C68 1.378(13) . ?
C68 C69 1.341(13) . ?
C69 C70 1.362(10) . ?
C70 C71 1.522(12) . ?
C73 C74 1.3900 . ?
C73 C78 1.3900 . ?
C74 C75 1.3900 . ?
C75 C76 1.3900 . ?
C76 C77 1.3900 . ?
C77 C78 1.3900 . ?
N1 Ni1 1.880(4) . ?
N2 P1 1.686(4) . ?
N3 P2 1.679(6) . ?
N4 Ni1 1.843(6) . ?
N6 Ni2 1.888(4) . ?
N7 P3 1.687(4) . ?
N8 P4 1.691(4) . ?
N9 Ni2 1.844(4) . ?
Ni1 P2 2.1870(18) . ?
Ni1 P1 2.1912(15) . ?
Ni2 P3 2.1880(13) . ?
Ni2 P4 2.1936(13) . ?
C44 C45 1.622(13) . ?

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 120.0(4) . . ?
N2 C1 C2 117.8(4) . . ?
N1 C1 C2 122.3(5) . . ?
C3 C2 C1 113.5(5) . . ?
C3 C2 C8 113.1(6) . . ?
C1 C2 C8 109.3(6) . . ?
C3 C2 C6 107.5(6) . . ?
C1 C2 C6 108.8(5) . . ?
C8 C2 C6 104.1(7) . . ?
C4 C3 C2 125.5(7) . . ?
C3 C4 C5 117.3(6) . . ?
C3 C4 C10 126.7(8) . . ?
C5 C4 C10 114.5(7) . . ?
N3 C5 N1 119.4(6) . . ?
N3 C5 C4 118.7(6) . . ?
N1 C5 C4 121.9(5) . . ?
C7 C6 C2 116.2(9) . . ?
C9 C8 C2 112.9(10) . . ?
C11 C10 C4 110.7(13) . . ?
C14 C12 C13 108.4(5) . . ?
C14 C12 C15 110.8(6) . . ?
C13 C12 C15 108.4(5) . . ?
C14 C12 P1 111.9(4) . . ?
C13 C12 P1 105.1(4) . . ?
C15 C12 P1 112.0(4) . . ?
C18 C16 C17 109.0(5) . . ?
C18 C16 C19 110.1(5) . . ?
C17 C16 C19 109.0(5) . . ?
C18 C16 P1 110.5(4) . . ?
C17 C16 P1 105.4(4) . . ?
C19 C16 P1 112.5(4) . . ?
C22 C20 C21 113.9(8) . . ?
C22 C20 C23 106.7(9) . . ?
C21 C20 C23 107.5(9) . . ?
C22 C20 P2 110.9(6) . . ?
C21 C20 P2 113.0(6) . . ?
C23 C20 P2 103.9(5) . . ?
C27 C24 C26 113.2(10) . . ?
C27 C24 C25 107.3(8) . . ?
C26 C24 C25 109.5(8) . . ?
C27 C24 P2 104.1(4) . . ?
C26 C24 P2 110.7(5) . . ?
C25 C24 P2 111.8(6) . . ?
N4 C28 N5 172.4(7) . . ?
C30 C29 N5 120.6(6) . . ?
C30 C29 C34 121.5(5) . . ?
N5 C29 C34 117.6(7) . . ?
C31 C30 C29 118.4(7) . . ?
C31 C30 C36 120.6(8) . . ?
C29 C30 C36 121.0(7) . . ?
C30 C31 C32 119.3(7) . . ?
C33 C32 C31 122.5(6) . . ?
C32 C33 C34 119.9(7) . . ?
C33 C34 C29 118.4(7) . . ?
C33 C34 C35 121.0(8) . . ?
C29 C34 C35 120.5(7) . . ?
N7 C37 N6 121.9(4) . . ?
N7 C37 C38 116.8(4) . . ?
N6 C37 C38 121.3(4) . . ?
C39 C38 C42 117.0(5) . . ?
C39 C38 C37 113.8(5) . . ?
C42 C38 C37 115.5(5) . . ?
C39 C38 C44 105.8(6) . . ?
C42 C38 C44 97.1(6) . . ?
C37 C38 C44 104.6(5) . . ?
C40 C39 C38 125.4(5) . . ?
C39 C40 C46 121.0(6) . . ?
C39 C40 C41 117.6(5) . . ?
C46 C40 C41 114.6(5) . . ?
N8 C41 N6 123.0(4) . . ?
N8 C41 C40 117.4(5) . . ?
N6 C41 C40 119.6(5) . . ?
C38 C42 C43 114.5(7) . . ?
C40 C46 C47 112.1(8) . . ?
C49 C48 C51 112.0(5) . . ?
C49 C48 C50 107.9(5) . . ?
C51 C48 C50 106.9(5) . . ?
C49 C48 P3 113.3(4) . . ?
C51 C48 P3 111.4(4) . . ?
C50 C48 P3 104.9(4) . . ?
C54 C52 C55 109.8(5) . . ?
C54 C52 C53 109.3(5) . . ?
C55 C52 C53 109.6(4) . . ?
C54 C52 P3 104.9(3) . . ?
C55 C52 P3 111.3(4) . . ?
C53 C52 P3 111.9(4) . . ?
C59 C56 C58 110.7(6) . . ?
C59 C56 C57 108.9(6) . . ?
C58 C56 C57 108.2(5) . . ?
C59 C56 P4 112.2(4) . . ?
C58 C56 P4 111.9(4) . . ?
C57 C56 P4 104.6(4) . . ?
C63 C60 C62 108.4(5) . . ?
C63 C60 C61 109.5(5) . . ?
C62 C60 C61 109.5(4) . . ?
C63 C60 P4 104.5(3) . . ?
C62 C60 P4 111.7(3) . . ?
C61 C60 P4 113.1(4) . . ?
N9 C64 N10 170.9(6) . . ?
C66 C65 C70 120.3(5) . . ?
C66 C65 N10 124.6(6) . . ?
C70 C65 N10 114.7(6) . . ?
C65 C66 C67 118.5(7) . . ?
C65 C66 C72 121.2(6) . . ?
C67 C66 C72 120.3(7) . . ?
C68 C67 C66 120.2(8) . . ?
C69 C68 C67 120.8(7) . . ?
C68 C69 C70 119.5(8) . . ?
C69 C70 C65 120.7(8) . . ?
C69 C70 C71 118.4(8) . . ?
C65 C70 C71 120.9(7) . . ?
C74 C73 C78 120.0 . . ?
C75 C74 C73 120.0 . . ?
C74 C75 C76 120.0 . . ?
C77 C76 C75 120.0 . . ?
C76 C77 C78 120.0 . . ?
C77 C78 C73 120.0 . . ?
C1 N1 C5 119.4(5) . . ?
C1 N1 Ni1 120.3(4) . . ?
C5 N1 Ni1 120.3(3) . . ?
C1 N2 P1 114.4(3) . . ?
C5 N3 P2 114.7(5) . . ?
C28 N4 Ni1 172.5(6) . . ?
C28 N5 C29 127.9(6) . . ?
C37 N6 C41 121.9(4) . . ?
C37 N6 Ni2 119.7(3) . . ?
C41 N6 Ni2 118.4(3) . . ?
C37 N7 P3 112.6(3) . . ?
C41 N8 P4 112.9(3) . . ?
C64 N9 Ni2 164.4(5) . . ?
C64 N10 C65 127.7(5) . . ?
N4 Ni1 N1 178.9(2) . . ?
N4 Ni1 P2 97.9(2) . . ?
N1 Ni1 P2 83.07(13) . . ?
N4 Ni1 P1 95.8(2) . . ?
N1 Ni1 P1 83.24(12) . . ?
P2 Ni1 P1 166.30(7) . . ?
N9 Ni2 N6 178.07(19) . . ?
N9 Ni2 P3 98.09(13) . . ?
N6 Ni2 P3 82.91(12) . . ?
N9 Ni2 P4 95.70(13) . . ?
N6 Ni2 P4 83.36(12) . . ?
P3 Ni2 P4 166.07(5) . . ?
N2 P1 C12 103.2(2) . . ?
N2 P1 C16 103.9(2) . . ?
C12 P1 C16 115.1(3) . . ?
N2 P1 Ni1 102.13(15) . . ?
C12 P1 Ni1 114.84(18) . . ?
C16 P1 Ni1 115.20(18) . . ?
N3 P2 C20 104.4(4) . . ?
N3 P2 C24 104.7(3) . . ?
C20 P2 C24 112.7(3) . . ?
N3 P2 Ni1 102.47(16) . . ?
C20 P2 Ni1 115.6(3) . . ?
C24 P2 Ni1 115.2(3) . . ?
N7 P3 C52 103.3(2) . . ?
N7 P3 C48 103.8(2) . . ?
C52 P3 C48 113.5(2) . . ?
N7 P3 Ni2 102.87(14) . . ?
C52 P3 Ni2 116.09(16) . . ?
C48 P3 Ni2 115.05(16) . . ?
N8 P4 C60 103.4(2) . . ?
N8 P4 C56 103.3(3) . . ?
C60 P4 C56 114.0(2) . . ?
N8 P4 Ni2 102.27(16) . . ?
C60 P4 Ni2 116.21(17) . . ?
C56 P4 Ni2 115.10(17) . . ?
C45 C44 C38 108.8(9) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        68.80
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.848
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.085
####################################################################### 
# 
# 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-9_a
_database_code_depnum_ccdc_archive 'CCDC 1811345'
_audit_update_record             
;
2017-12-14 deposited with the CCDC.
2018-02-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        complex-3a
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H61 N5 Ni P2'
_chemical_formula_weight         636.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.0890(4)
_cell_length_b                   11.3946(4)
_cell_length_c                   17.0248(6)
_cell_angle_alpha                88.997(2)
_cell_angle_beta                 83.173(2)
_cell_angle_gamma                67.5590(10)
_cell_volume                     1795.31(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9768
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      70.01

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_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    1.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             692
_exptl_absorpt_coefficient_mu    1.816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7128
_exptl_absorpt_correction_T_max  0.7723
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            42598
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.62
_diffrn_reflns_theta_max         70.00
_reflns_number_total             6750
_reflns_number_gt                6066
_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)+(0.0551P)²+2.7921P] 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         6750
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0483
_refine_ls_wR_factor_ref         0.1306
_refine_ls_wR_factor_gt          0.1229
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_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 0.6975(2) 0.1874(2) 0.69142(14) 0.0222(5) Uani 1 1 d . . .
C2 C 0.8379(3) 0.0856(2) 0.65344(14) 0.0244(5) Uani 1 1 d . . .
C3 C 0.9271(3) 0.1410(2) 0.60054(15) 0.0262(5) Uani 1 1 d . . .
H3 H 1.0095 0.0837 0.5687 0.031 Uiso 1 1 calc R . .
C4 C 0.9001(2) 0.2640(2) 0.59473(14) 0.0235(5) Uani 1 1 d . . .
C5 C 0.7745(2) 0.3564(2) 0.64481(13) 0.0217(5) Uani 1 1 d . . .
C6 C 0.9250(3) 0.0149(3) 0.72111(16) 0.0336(6) Uani 1 1 d . . .
H6A H 0.8686 -0.0274 0.7532 0.040 Uiso 1 1 calc R . .
H6B H 1.0162 -0.0522 0.6973 0.040 Uiso 1 1 calc R . .
C7 C 0.9613(3) 0.0997(3) 0.77576(19) 0.0466(8) Uani 1 1 d . . .
H7A H 1.0156 0.1435 0.7446 0.070 Uiso 1 1 calc R . .
H7B H 1.0200 0.0476 0.8150 0.070 Uiso 1 1 calc R . .
H7C H 0.8718 0.1625 0.8029 0.070 Uiso 1 1 calc R . .
C8 C 0.8046(3) -0.0111(2) 0.60574(15) 0.0286(5) Uani 1 1 d . . .
H8A H 0.8970 -0.0785 0.5837 0.034 Uiso 1 1 calc R . .
H8B H 0.7518 -0.0515 0.6422 0.034 Uiso 1 1 calc R . .
C9 C 0.7159(3) 0.0451(3) 0.53838(16) 0.0352(6) Uani 1 1 d . . .
H9A H 0.6211 0.1073 0.5599 0.053 Uiso 1 1 calc R . .
H9B H 0.7034 -0.0228 0.5094 0.053 Uiso 1 1 calc R . .
H9C H 0.7661 0.0870 0.5024 0.053 Uiso 1 1 calc R . .
C10 C 0.9914(3) 0.3149(2) 0.53871(15) 0.0285(5) Uani 1 1 d . . .
H10A H 1.0855 0.2453 0.5222 0.034 Uiso 1 1 calc R . .
H10B H 1.0103 0.3811 0.5670 0.034 Uiso 1 1 calc R . .
C11 C 0.9208(3) 0.3714(3) 0.46533(17) 0.0401(7) Uani 1 1 d . . .
H11A H 0.8987 0.3073 0.4380 0.060 Uiso 1 1 calc R . .
H11B H 0.9869 0.3985 0.4298 0.060 Uiso 1 1 calc R . .
H11C H 0.8312 0.4448 0.4809 0.060 Uiso 1 1 calc R . .
C12 C 0.4421(3) 0.2181(3) 0.87688(16) 0.0370(6) Uani 1 1 d . . .
C13 C 0.5909(4) 0.1908(4) 0.90344(19) 0.0545(9) Uani 1 1 d . . .
H13A H 0.5885 0.1707 0.9597 0.082 Uiso 1 1 calc R . .
H13B H 0.6156 0.2657 0.8953 0.082 Uiso 1 1 calc R . .
H13C H 0.6637 0.1184 0.8723 0.082 Uiso 1 1 calc R . .
C14 C 0.4085(4) 0.0985(3) 0.8850(2) 0.0562(9) Uani 1 1 d . . .
H14A H 0.4173 0.0688 0.9393 0.084 Uiso 1 1 calc R . .
H14B H 0.4769 0.0321 0.8480 0.084 Uiso 1 1 calc R . .
H14C H 0.3099 0.1176 0.8731 0.084 Uiso 1 1 calc R . .
C15 C 0.3292(4) 0.3266(3) 0.92952(18) 0.0499(8) Uani 1 1 d . . .
H15A H 0.2342 0.3485 0.9115 0.075 Uiso 1 1 calc R . .
H15B H 0.3556 0.4010 0.9263 0.075 Uiso 1 1 calc R . .
H15C H 0.3256 0.2996 0.9844 0.075 Uiso 1 1 calc R . .
C16 C 0.3062(3) 0.2667(2) 0.71810(16) 0.0303(6) Uani 1 1 d . . .
C17 C 0.3227(3) 0.1319(3) 0.6953(2) 0.0417(7) Uani 1 1 d . . .
H17A H 0.3092 0.0868 0.7433 0.063 Uiso 1 1 calc R . .
H17B H 0.4195 0.0863 0.6673 0.063 Uiso 1 1 calc R . .
H17C H 0.2500 0.1362 0.6608 0.063 Uiso 1 1 calc R . .
C18 C 0.3215(3) 0.3369(3) 0.64137(18) 0.0394(7) Uani 1 1 d . . .
H18A H 0.2554 0.3297 0.6057 0.059 Uiso 1 1 calc R . .
H18B H 0.4211 0.2987 0.6155 0.059 Uiso 1 1 calc R . .
H18C H 0.2977 0.4267 0.6542 0.059 Uiso 1 1 calc R . .
C19 C 0.1568(3) 0.3392(3) 0.7632(2) 0.0407(7) Uani 1 1 d . . .
H19A H 0.1499 0.4235 0.7798 0.061 Uiso 1 1 calc R . .
H19B H 0.1423 0.2922 0.8100 0.061 Uiso 1 1 calc R . .
H19C H 0.0824 0.3484 0.7287 0.061 Uiso 1 1 calc R . .
C20 C 0.6904(3) 0.6308(3) 0.77979(16) 0.0348(6) Uani 1 1 d . . .
C21 C 0.7496(4) 0.5203(3) 0.83489(18) 0.0439(7) Uani 1 1 d . . .
H21A H 0.7996 0.5440 0.8740 0.066 Uiso 1 1 calc R . .
H21B H 0.8175 0.4455 0.8038 0.066 Uiso 1 1 calc R . .
H21C H 0.6696 0.5008 0.8622 0.066 Uiso 1 1 calc R . .
C22 C 0.8190(4) 0.6635(4) 0.7430(2) 0.0513(8) Uani 1 1 d . . .
H22A H 0.7833 0.7409 0.7127 0.077 Uiso 1 1 calc R . .
H22B H 0.8852 0.5932 0.7078 0.077 Uiso 1 1 calc R . .
H22C H 0.8703 0.6771 0.7852 0.077 Uiso 1 1 calc R . .
C23 C 0.5759(4) 0.7432(4) 0.8269(2) 0.0660(11) Uani 1 1 d . . .
H23A H 0.4952 0.7200 0.8488 0.099 Uiso 1 1 calc R . .
H23B H 0.5409 0.8152 0.7922 0.099 Uiso 1 1 calc R . .
H23C H 0.6176 0.7669 0.8702 0.099 Uiso 1 1 calc R . .
C24 C 0.5106(3) 0.6914(2) 0.63581(15) 0.0278(5) Uani 1 1 d . . .
C25 C 0.5984(3) 0.7656(3) 0.59792(19) 0.0414(7) Uani 1 1 d . . .
H25A H 0.6946 0.7061 0.5760 0.062 Uiso 1 1 calc R . .
H25B H 0.6080 0.8216 0.6380 0.062 Uiso 1 1 calc R . .
H25C H 0.5491 0.8167 0.5554 0.062 Uiso 1 1 calc R . .
C26 C 0.3644(3) 0.7825(3) 0.67755(18) 0.0438(7) Uani 1 1 d . . .
H26A H 0.3100 0.8402 0.6390 0.066 Uiso 1 1 calc R . .
H26B H 0.3807 0.8319 0.7192 0.066 Uiso 1 1 calc R . .
H26C H 0.3092 0.7334 0.7011 0.066 Uiso 1 1 calc R . .
C27 C 0.4817(3) 0.6161(3) 0.57114(17) 0.0374(6) Uani 1 1 d . . .
H27A H 0.4244 0.6749 0.5340 0.056 Uiso 1 1 calc R . .
H27B H 0.4284 0.5658 0.5952 0.056 Uiso 1 1 calc R . .
H27C H 0.5738 0.5593 0.5428 0.056 Uiso 1 1 calc R . .
C28 C 0.2333(4) 0.6081(4) 0.8367(2) 0.0598(10) Uani 1 1 d . . .
C29 C 0.0694(3) 0.7528(3) 0.93599(18) 0.0414(7) Uani 1 1 d . . .
C30 C 0.0853(7) 0.6992(9) 1.0154(4) 0.169(4) Uani 1 1 d . . .
H30A H 0.0354 0.6403 1.0229 0.253 Uiso 1 1 calc R . .
H30B H 0.0431 0.7680 1.0557 0.253 Uiso 1 1 calc R . .
H30C H 0.1881 0.6536 1.0205 0.253 Uiso 1 1 calc R . .
C31 C 0.1639(5) 0.8280(5) 0.9235(4) 0.111(2) Uani 1 1 d . . .
H31A H 0.2645 0.7718 0.9271 0.166 Uiso 1 1 calc R . .
H31B H 0.1329 0.8959 0.9643 0.166 Uiso 1 1 calc R . .
H31C H 0.1560 0.8652 0.8711 0.166 Uiso 1 1 calc R . .
C32 C -0.0866(4) 0.8387(4) 0.9309(3) 0.0646(10) Uani 1 1 d . . .
H32A H -0.0954 0.8756 0.8785 0.097 Uiso 1 1 calc R . .
H32B H -0.1177 0.9069 0.9715 0.097 Uiso 1 1 calc R . .
H32C H -0.1476 0.7891 0.9396 0.097 Uiso 1 1 calc R . .
N1 N 0.6768(2) 0.31489(18) 0.68955(11) 0.0215(4) Uani 1 1 d . . .
N2 N 0.6027(2) 0.14876(18) 0.72807(12) 0.0245(4) Uani 1 1 d . . .
N3 N 0.7588(2) 0.47478(19) 0.64485(12) 0.0239(4) Uani 1 1 d . . .
N4 N 0.3411(3) 0.5517(2) 0.79784(17) 0.0490(7) Uani 1 1 d . . .
N5 N 0.1094(4) 0.6525(5) 0.8763(3) 0.1054(16) Uani 1 1 d . . .
Ni1 Ni 0.51016(4) 0.43539(4) 0.74747(2) 0.02463(13) Uani 1 1 d . . .
P1 P 0.45555(6) 0.26876(6) 0.77267(4) 0.02457(15) Uani 1 1 d . . .
P2 P 0.61056(7) 0.56930(6) 0.70476(4) 0.02384(15) 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 1.292(3) . ?
C1 N1 1.386(3) . ?
C1 C2 1.525(3) . ?
C2 C3 1.497(3) . ?
C2 C8 1.538(4) . ?
C2 C6 1.554(3) . ?
C3 C4 1.325(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.482(3) . ?
C4 C10 1.509(3) . ?
C5 N3 1.297(3) . ?
C5 N1 1.393(3) . ?
C6 C7 1.522(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.518(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.522(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C14 1.525(4) . ?
C12 C15 1.533(4) . ?
C12 C13 1.535(5) . ?
C12 P1 1.862(3) . ?
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 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C19 1.530(3) . ?
C16 C17 1.533(4) . ?
C16 C18 1.542(4) . ?
C16 P1 1.869(3) . ?
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 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C23 1.518(4) . ?
C20 C21 1.529(4) . ?
C20 C22 1.543(4) . ?
C20 P2 1.865(3) . ?
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 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.527(4) . ?
C24 C27 1.528(4) . ?
C24 C26 1.538(4) . ?
C24 P2 1.866(3) . ?
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 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 N4 1.159(4) . ?
C28 N5 1.266(5) . ?
C29 N5 1.447(5) . ?
C29 C30 1.475(6) . ?
C29 C31 1.502(6) . ?
C29 C32 1.515(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
N1 Ni1 1.8906(19) . ?
N2 P1 1.694(2) . ?
N3 P2 1.698(2) . ?
N4 Ni1 1.835(2) . ?
Ni1 P1 2.1924(7) . ?
Ni1 P2 2.2020(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
N2 C1 N1 122.0(2) . . ?
N2 C1 C2 116.9(2) . . ?
N1 C1 C2 121.0(2) . . ?
C3 C2 C1 112.05(19) . . ?
C3 C2 C8 109.5(2) . . ?
C1 C2 C8 109.9(2) . . ?
C3 C2 C6 109.2(2) . . ?
C1 C2 C6 107.7(2) . . ?
C8 C2 C6 108.3(2) . . ?
C4 C3 C2 125.0(2) . . ?
C4 C3 H3 117.5 . . ?
C2 C3 H3 117.5 . . ?
C3 C4 C5 119.1(2) . . ?
C3 C4 C10 122.8(2) . . ?
C5 C4 C10 118.0(2) . . ?
N3 C5 N1 122.0(2) . . ?
N3 C5 C4 118.3(2) . . ?
N1 C5 C4 119.8(2) . . ?
C7 C6 C2 114.5(2) . . ?
C7 C6 H6A 108.6 . . ?
C2 C6 H6A 108.6 . . ?
C7 C6 H6B 108.6 . . ?
C2 C6 H6B 108.6 . . ?
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 114.4(2) . . ?
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 . . ?
C4 C10 C11 113.0(2) . . ?
C4 C10 H10A 109.0 . . ?
C11 C10 H10A 109.0 . . ?
C4 C10 H10B 109.0 . . ?
C11 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
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 . . ?
C14 C12 C15 110.4(3) . . ?
C14 C12 C13 109.1(3) . . ?
C15 C12 C13 108.4(3) . . ?
C14 C12 P1 112.9(2) . . ?
C15 C12 P1 110.4(2) . . ?
C13 C12 P1 105.38(19) . . ?
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 . . ?
C19 C16 C17 110.5(2) . . ?
C19 C16 C18 108.5(2) . . ?
C17 C16 C18 108.2(2) . . ?
C19 C16 P1 112.5(2) . . ?
C17 C16 P1 112.65(19) . . ?
C18 C16 P1 104.18(18) . . ?
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 109.4(3) . . ?
C23 C20 C22 111.4(3) . . ?
C21 C20 C22 107.2(3) . . ?
C23 C20 P2 111.0(2) . . ?
C21 C20 P2 104.9(2) . . ?
C22 C20 P2 112.6(2) . . ?
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 C27 109.0(2) . . ?
C25 C24 C26 110.6(2) . . ?
C27 C24 C26 108.3(2) . . ?
C25 C24 P2 112.83(19) . . ?
C27 C24 P2 104.86(17) . . ?
C26 C24 P2 111.05(18) . . ?
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 . . ?
N4 C28 N5 169.4(5) . . ?
N5 C29 C30 110.4(5) . . ?
N5 C29 C31 111.6(4) . . ?
C30 C29 C31 107.2(5) . . ?
N5 C29 C32 107.4(3) . . ?
C30 C29 C32 110.2(4) . . ?
C31 C29 C32 110.0(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C1 N1 C5 121.48(19) . . ?
C1 N1 Ni1 119.22(15) . . ?
C5 N1 Ni1 119.29(15) . . ?
C1 N2 P1 112.99(16) . . ?
C5 N3 P2 113.01(16) . . ?
C28 N4 Ni1 168.6(3) . . ?
C28 N5 C29 122.5(4) . . ?
N4 Ni1 N1 175.86(12) . . ?
N4 Ni1 P1 95.91(8) . . ?
N1 Ni1 P1 83.05(6) . . ?
N4 Ni1 P2 97.86(8) . . ?
N1 Ni1 P2 83.11(6) . . ?
P1 Ni1 P2 166.15(3) . . ?
N2 P1 C12 103.30(12) . . ?
N2 P1 C16 103.37(11) . . ?
C12 P1 C16 113.56(13) . . ?
N2 P1 Ni1 102.51(7) . . ?
C12 P1 Ni1 118.78(10) . . ?
C16 P1 Ni1 112.78(9) . . ?
N3 P2 C20 102.61(12) . . ?
N3 P2 C24 102.56(11) . . ?
C20 P2 C24 114.21(12) . . ?
N3 P2 Ni1 102.38(7) . . ?
C20 P2 Ni1 116.08(9) . . ?
C24 P2 Ni1 116.02(9) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        70.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.173
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.067
####################################################################### 
# 
# 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-18
_database_code_depnum_ccdc_archive 'CCDC 1811342'
_audit_update_record             
;
2017-12-14 deposited with the CCDC.
2018-02-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        1-I
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H52 I N3 Ni P2'
_chemical_formula_weight         666.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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                   18.2867(10)
_cell_length_b                   11.3201(6)
_cell_length_c                   15.4141(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.7100(10)
_cell_angle_gamma                90.00
_cell_volume                     3180.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9519
_cell_measurement_theta_min      2.88
_cell_measurement_theta_max      72.16

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_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    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1384
_exptl_absorpt_coefficient_mu    9.585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2502
_exptl_absorpt_correction_T_max  0.3274
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            61452
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.42
_diffrn_reflns_theta_max         72.19
_reflns_number_total             6263
_reflns_number_gt                6235
_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)+(0.0692P)²+4.1562P] 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         6263
_refine_ls_number_parameters     322
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.1068
_refine_ls_wR_factor_gt          0.1067
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.69939(14) 0.3635(2) 0.20152(17) 0.0165(5) Uani 1 1 d . . .
C2 C 0.70527(16) 0.2291(2) 0.1961(2) 0.0225(6) Uani 1 1 d . . .
C3 C 0.77117(18) 0.1893(3) 0.1515(2) 0.0274(7) Uani 1 1 d . . .
H3 H 0.7768 0.1070 0.1418 0.033 Uiso 1 1 calc R . .
C4 C 0.82201(15) 0.2616(3) 0.1248(2) 0.0235(6) Uani 1 1 d . . .
C5 C 0.81588(14) 0.3896(2) 0.14066(17) 0.0174(5) Uani 1 1 d . . .
C6 C 0.63576(18) 0.1803(3) 0.1447(3) 0.0321(7) Uani 1 1 d . . .
H6A H 0.6390 0.0930 0.1435 0.039 Uiso 1 1 calc R . .
H6B H 0.5925 0.2015 0.1761 0.039 Uiso 1 1 calc R . .
C7 C 0.6236(2) 0.2248(4) 0.0522(3) 0.0454(9) Uani 1 1 d . . .
H7A H 0.6209 0.3113 0.0524 0.068 Uiso 1 1 calc R . .
H7B H 0.5775 0.1925 0.0251 0.068 Uiso 1 1 calc R . .
H7C H 0.6643 0.1995 0.0191 0.068 Uiso 1 1 calc R . .
C8 C 0.7093(2) 0.1777(3) 0.2899(3) 0.0352(8) Uani 1 1 d . . .
H8A H 0.6655 0.2042 0.3182 0.042 Uiso 1 1 calc R . .
H8B H 0.7074 0.0905 0.2860 0.042 Uiso 1 1 calc R . .
C9 C 0.7779(3) 0.2129(4) 0.3475(3) 0.0509(10) Uani 1 1 d . . .
H9A H 0.8214 0.1794 0.3237 0.076 Uiso 1 1 calc R . .
H9B H 0.7742 0.1827 0.4066 0.076 Uiso 1 1 calc R . .
H9C H 0.7820 0.2992 0.3493 0.076 Uiso 1 1 calc R . .
C10 C 0.88624(17) 0.2229(3) 0.0757(2) 0.0325(7) Uani 1 1 d . . .
H10A H 0.9322 0.2431 0.1110 0.039 Uiso 1 1 calc R . .
H10B H 0.8854 0.2687 0.0209 0.039 Uiso 1 1 calc R . .
C11 C 0.8880(2) 0.0925(3) 0.0535(3) 0.0456(9) Uani 1 1 d . . .
H11A H 0.8901 0.0459 0.1072 0.068 Uiso 1 1 calc R . .
H11B H 0.9314 0.0756 0.0223 0.068 Uiso 1 1 calc R . .
H11C H 0.8437 0.0716 0.0166 0.068 Uiso 1 1 calc R . .
C12 C 0.62691(15) 0.5817(3) 0.35447(17) 0.0192(5) Uani 1 1 d . . .
C13 C 0.69780(18) 0.5350(4) 0.4028(2) 0.0396(9) Uani 1 1 d . . .
H13A H 0.6961 0.5480 0.4655 0.059 Uiso 1 1 calc R . .
H13B H 0.7400 0.5769 0.3824 0.059 Uiso 1 1 calc R . .
H13C H 0.7025 0.4503 0.3915 0.059 Uiso 1 1 calc R . .
C14 C 0.6189(3) 0.7129(3) 0.3760(2) 0.0409(9) Uani 1 1 d . . .
H14A H 0.5720 0.7423 0.3490 0.061 Uiso 1 1 calc R . .
H14B H 0.6592 0.7574 0.3535 0.061 Uiso 1 1 calc R . .
H14C H 0.6203 0.7230 0.4392 0.061 Uiso 1 1 calc R . .
C15 C 0.56156(18) 0.5141(3) 0.3856(2) 0.0300(7) Uani 1 1 d . . .
H15A H 0.5617 0.5213 0.4490 0.045 Uiso 1 1 calc R . .
H15B H 0.5652 0.4306 0.3698 0.045 Uiso 1 1 calc R . .
H15C H 0.5159 0.5471 0.3580 0.045 Uiso 1 1 calc R . .
C16 C 0.55446(14) 0.5901(3) 0.16383(18) 0.0199(5) Uani 1 1 d . . .
C17 C 0.49327(16) 0.4985(3) 0.1705(2) 0.0298(6) Uani 1 1 d . . .
H17A H 0.4784 0.4971 0.2301 0.045 Uiso 1 1 calc R . .
H17B H 0.5113 0.4202 0.1554 0.045 Uiso 1 1 calc R . .
H17C H 0.4511 0.5196 0.1301 0.045 Uiso 1 1 calc R . .
C18 C 0.57983(18) 0.5859(3) 0.07104(19) 0.0302(7) Uani 1 1 d . . .
H18A H 0.5379 0.6010 0.0288 0.045 Uiso 1 1 calc R . .
H18B H 0.6003 0.5077 0.0603 0.045 Uiso 1 1 calc R . .
H18C H 0.6175 0.6463 0.0651 0.045 Uiso 1 1 calc R . .
C19 C 0.52415(18) 0.7141(3) 0.1791(3) 0.0349(7) Uani 1 1 d . . .
H19A H 0.4866 0.7336 0.1322 0.052 Uiso 1 1 calc R . .
H19B H 0.5641 0.7718 0.1797 0.052 Uiso 1 1 calc R . .
H19C H 0.5023 0.7160 0.2350 0.052 Uiso 1 1 calc R . .
C20 C 0.93356(15) 0.6451(3) 0.2102(2) 0.0257(6) Uani 1 1 d . . .
C21 C 0.9217(2) 0.5751(5) 0.2936(2) 0.0507(11) Uani 1 1 d . . .
H21A H 0.9222 0.4903 0.2809 0.076 Uiso 1 1 calc R . .
H21B H 0.8742 0.5967 0.3143 0.076 Uiso 1 1 calc R . .
H21C H 0.9610 0.5938 0.3386 0.076 Uiso 1 1 calc R . .
C22 C 1.00660(17) 0.6061(4) 0.1792(2) 0.0387(8) Uani 1 1 d . . .
H22A H 1.0183 0.6552 0.1298 0.058 Uiso 1 1 calc R . .
H22B H 1.0033 0.5232 0.1611 0.058 Uiso 1 1 calc R . .
H22C H 1.0452 0.6149 0.2267 0.058 Uiso 1 1 calc R . .
C23 C 0.9353(2) 0.7766(4) 0.2319(4) 0.0607(14) Uani 1 1 d . . .
H23A H 0.9750 0.7922 0.2771 0.091 Uiso 1 1 calc R . .
H23B H 0.8884 0.8000 0.2530 0.091 Uiso 1 1 calc R . .
H23C H 0.9438 0.8220 0.1795 0.091 Uiso 1 1 calc R . .
C24 C 0.85854(19) 0.6588(3) 0.0202(2) 0.0301(7) Uani 1 1 d . . .
C25 C 0.9186(2) 0.5977(4) -0.0264(2) 0.0473(10) Uani 1 1 d . . .
H25A H 0.9118 0.6150 -0.0889 0.071 Uiso 1 1 calc R . .
H25B H 0.9158 0.5121 -0.0174 0.071 Uiso 1 1 calc R . .
H25C H 0.9667 0.6266 -0.0030 0.071 Uiso 1 1 calc R . .
C26 C 0.7839(2) 0.6263(6) -0.0259(2) 0.0593(13) Uani 1 1 d . . .
H26A H 0.7450 0.6677 0.0020 0.089 Uiso 1 1 calc R . .
H26B H 0.7764 0.5409 -0.0220 0.089 Uiso 1 1 calc R . .
H26C H 0.7826 0.6497 -0.0872 0.089 Uiso 1 1 calc R . .
C27 C 0.8699(3) 0.7918(4) 0.0174(3) 0.0634(15) Uani 1 1 d . . .
H27A H 0.9203 0.8108 0.0400 0.095 Uiso 1 1 calc R . .
H27B H 0.8353 0.8308 0.0534 0.095 Uiso 1 1 calc R . .
H27C H 0.8616 0.8196 -0.0428 0.095 Uiso 1 1 calc R . .
I1 I 0.728377(10) 0.821824(16) 0.191292(13) 0.02836(9) Uani 1 1 d . . .
N1 N 0.75416(12) 0.4365(2) 0.17583(14) 0.0155(4) Uani 1 1 d . . .
N2 N 0.64078(12) 0.4051(2) 0.23226(15) 0.0176(4) Uani 1 1 d . . .
N3 N 0.86884(12) 0.4564(2) 0.11900(15) 0.0189(5) Uani 1 1 d . . .
Ni1 Ni 0.74456(2) 0.60258(4) 0.18623(3) 0.01408(12) Uani 1 1 d . . .
P1 P 0.63835(3) 0.55470(6) 0.23665(4) 0.01374(14) Uani 1 1 d . . .
P2 P 0.85363(3) 0.60250(6) 0.13363(4) 0.01552(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
C1 N2 1.295(3) . ?
C1 N1 1.381(3) . ?
C1 C2 1.528(3) . ?
C2 C3 1.505(4) . ?
C2 C6 1.544(4) . ?
C2 C8 1.554(5) . ?
C3 C4 1.330(5) . ?
C4 C5 1.475(4) . ?
C4 C10 1.513(4) . ?
C5 N3 1.294(4) . ?
C5 N1 1.396(3) . ?
C6 C7 1.511(6) . ?
C8 C9 1.528(6) . ?
C10 C11 1.516(5) . ?
C12 C15 1.529(4) . ?
C12 C14 1.532(4) . ?
C12 C13 1.535(4) . ?
C12 P1 1.870(3) . ?
C16 C19 1.534(4) . ?
C16 C17 1.535(4) . ?
C16 C18 1.540(4) . ?
C16 P1 1.868(3) . ?
C20 C22 1.521(4) . ?
C20 C23 1.525(5) . ?
C20 C21 1.541(5) . ?
C20 P2 1.865(3) . ?
C24 C27 1.521(6) . ?
C24 C25 1.527(4) . ?
C24 C26 1.531(6) . ?
C24 P2 1.870(3) . ?
I1 Ni1 2.5015(5) . ?
N1 Ni1 1.896(2) . ?
N2 P1 1.695(2) . ?
N3 P2 1.695(2) . ?
Ni1 P2 2.2137(7) . ?
Ni1 P1 2.2178(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
N2 C1 N1 121.9(2) . . ?
N2 C1 C2 116.5(2) . . ?
N1 C1 C2 121.6(2) . . ?
C3 C2 C1 112.7(2) . . ?
C3 C2 C6 108.4(3) . . ?
C1 C2 C6 109.0(2) . . ?
C3 C2 C8 109.5(3) . . ?
C1 C2 C8 108.6(2) . . ?
C6 C2 C8 108.5(3) . . ?
C4 C3 C2 124.3(3) . . ?
C3 C4 C5 119.3(3) . . ?
C3 C4 C10 124.6(3) . . ?
C5 C4 C10 116.1(3) . . ?
N3 C5 N1 121.6(2) . . ?
N3 C5 C4 117.5(2) . . ?
N1 C5 C4 120.8(2) . . ?
C7 C6 C2 114.6(3) . . ?
C9 C8 C2 114.7(3) . . ?
C4 C10 C11 115.3(3) . . ?
C15 C12 C14 109.0(3) . . ?
C15 C12 C13 109.0(3) . . ?
C14 C12 C13 108.7(3) . . ?
C15 C12 P1 112.1(2) . . ?
C14 C12 P1 112.9(2) . . ?
C13 C12 P1 104.94(19) . . ?
C19 C16 C17 109.5(3) . . ?
C19 C16 C18 108.1(3) . . ?
C17 C16 C18 108.5(2) . . ?
C19 C16 P1 113.2(2) . . ?
C17 C16 P1 112.5(2) . . ?
C18 C16 P1 104.84(19) . . ?
C22 C20 C23 110.4(3) . . ?
C22 C20 C21 107.5(3) . . ?
C23 C20 C21 108.7(4) . . ?
C22 C20 P2 112.9(2) . . ?
C23 C20 P2 113.1(2) . . ?
C21 C20 P2 103.8(2) . . ?
C27 C24 C25 109.3(3) . . ?
C27 C24 C26 110.1(4) . . ?
C25 C24 C26 108.7(3) . . ?
C27 C24 P2 112.4(3) . . ?
C25 C24 P2 112.2(2) . . ?
C26 C24 P2 104.0(2) . . ?
C1 N1 C5 120.8(2) . . ?
C1 N1 Ni1 119.63(17) . . ?
C5 N1 Ni1 119.53(18) . . ?
C1 N2 P1 113.76(19) . . ?
C5 N3 P2 113.67(19) . . ?
N1 Ni1 P2 82.89(7) . . ?
N1 Ni1 P1 82.94(7) . . ?
P2 Ni1 P1 165.83(3) . . ?
N1 Ni1 I1 176.71(7) . . ?
P2 Ni1 I1 97.14(2) . . ?
P1 Ni1 I1 97.02(2) . . ?
N2 P1 C16 102.31(12) . . ?
N2 P1 C12 101.96(12) . . ?
C16 P1 C12 113.36(12) . . ?
N2 P1 Ni1 101.74(8) . . ?
C16 P1 Ni1 115.89(9) . . ?
C12 P1 Ni1 118.12(9) . . ?
N3 P2 C20 101.99(13) . . ?
N3 P2 C24 100.80(14) . . ?
C20 P2 C24 114.09(16) . . ?
N3 P2 Ni1 102.23(8) . . ?
C20 P2 Ni1 116.80(10) . . ?
C24 P2 Ni1 117.13(11) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        72.19
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.351
_refine_diff_density_min         -1.952
_refine_diff_density_rms         0.118
