# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

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

data_ycg-98_a
_database_code_depnum_ccdc_archive 'CCDC 1891459'
loop_
_audit_author_name
_audit_author_address
'Changguang Yao'
;KAUST
China
;
_audit_update_record             
;
2019-01-17 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;
_audit_creation_date             2018-10-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H59 N3 Ni P2'
_chemical_formula_sum            'C34 H59 N3 Ni P2'
_chemical_formula_weight         630.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.4115(4)
_cell_length_b                   31.8743(13)
_cell_length_c                   10.1621(4)
_cell_angle_alpha                90
_cell_angle_beta                 113.6900(10)
_cell_angle_gamma                90
_cell_volume                     3384.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      31.48
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.903
_shelx_estimated_absorpt_T_min   0.874
_exptl_absorpt_coefficient_mu    0.694
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   0.746
_exptl_transmission_factor_min   0.694
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            62383
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.574
_diffrn_reflns_theta_min         2.051
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9507
_reflns_number_total             11301
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         11301
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0491
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0622P)²+3.2436P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1310
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C8(H8A,H8B), C10(H10A,H10B), C28(H28A,H28B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.18730(16) 0.39328(6) 0.2611(2) 0.0138(3) Uani 1 1 d . . . . .
C2 C 0.08146(16) 0.41186(6) 0.1278(2) 0.0158(3) Uani 1 1 d . . . . .
C3 C 0.13322(18) 0.44016(6) 0.0463(2) 0.0186(4) Uani 1 1 d . . . . .
H3 H 0.073514 0.455114 -0.033248 0.022 Uiso 1 1 calc R . . . .
C4 C 0.25746(17) 0.44583(6) 0.0778(2) 0.0162(3) Uani 1 1 d . . . . .
C5 C 0.35213(17) 0.42128(6) 0.1963(2) 0.0139(3) Uani 1 1 d . . . . .
C6 C -0.01263(17) 0.43692(6) 0.1721(2) 0.0192(4) Uani 1 1 d . . . . .
H6A H -0.083801 0.447115 0.084198 0.023 Uiso 1 1 calc R . . . .
H6B H -0.049432 0.417814 0.222335 0.023 Uiso 1 1 calc R . . . .
C7 C 0.0475(2) 0.47416(7) 0.2689(3) 0.0248(4) Uani 1 1 d . . . . .
H7A H 0.114511 0.464247 0.359031 0.037 Uiso 1 1 calc GR . . . .
H7B H -0.018267 0.489082 0.289662 0.037 Uiso 1 1 calc GR . . . .
H7C H 0.084966 0.493176 0.220628 0.037 Uiso 1 1 calc GR . . . .
C8 C 0.00707(19) 0.37501(7) 0.0305(2) 0.0222(4) Uani 1 1 d . . . . .
H8A H -0.031469 0.357791 0.083867 0.027 Uiso 1 1 calc R . . . .
H8B H -0.063681 0.386617 -0.054997 0.027 Uiso 1 1 calc R . . . .
C9 C 0.0891(2) 0.34660(7) -0.0197(3) 0.0287(5) Uani 1 1 d . . . . .
H9A H 0.123005 0.362905 -0.078417 0.043 Uiso 1 1 calc GR . . . .
H9B H 0.036647 0.323488 -0.077032 0.043 Uiso 1 1 calc GR . . . .
H9C H 0.160277 0.335229 0.064080 0.043 Uiso 1 1 calc GR . . . .
C10 C 0.30607(19) 0.47621(7) -0.0022(2) 0.0223(4) Uani 1 1 d . . . . .
H10A H 0.234159 0.484712 -0.092204 0.027 Uiso 1 1 calc R . . . .
H10B H 0.370572 0.461934 -0.028658 0.027 Uiso 1 1 calc R . . . .
C11 C 0.3658(2) 0.51523(7) 0.0851(3) 0.0332(5) Uani 1 1 d . . . . .
H11A H 0.302476 0.529528 0.111635 0.050 Uiso 1 1 calc GR . . . .
H11B H 0.394030 0.534156 0.027541 0.050 Uiso 1 1 calc GR . . . .
H11C H 0.439550 0.507142 0.172294 0.050 Uiso 1 1 calc GR . . . .
C12 C 0.21974(18) 0.29703(6) 0.4872(2) 0.0178(4) Uani 1 1 d . . . . .
C13 C 0.1970(2) 0.28093(7) 0.3368(3) 0.0265(4) Uani 1 1 d . . . . .
H13A H 0.179833 0.250715 0.331567 0.040 Uiso 1 1 calc GR . . . .
H13B H 0.273202 0.286250 0.317494 0.040 Uiso 1 1 calc GR . . . .
H13C H 0.123424 0.295526 0.265134 0.040 Uiso 1 1 calc GR . . . .
C14 C 0.3211(2) 0.26890(7) 0.5975(3) 0.0254(4) Uani 1 1 d . . . . .
H14A H 0.288622 0.240112 0.588495 0.038 Uiso 1 1 calc GR . . . .
H14B H 0.339902 0.279333 0.694608 0.038 Uiso 1 1 calc GR . . . .
H14C H 0.399390 0.269301 0.579788 0.038 Uiso 1 1 calc GR . . . .
C15 C 0.09390(19) 0.29409(7) 0.5080(3) 0.0242(4) Uani 1 1 d . . . . .
H15A H 0.029946 0.312569 0.438901 0.036 Uiso 1 1 calc GR . . . .
H15B H 0.108715 0.302732 0.605921 0.036 Uiso 1 1 calc GR . . . .
H15C H 0.062757 0.265094 0.492286 0.036 Uiso 1 1 calc GR . . . .
C16 C 0.27004(18) 0.38274(6) 0.6464(2) 0.0182(3) Uani 1 1 d . . . . .
C17 C 0.3468(2) 0.42290(7) 0.6515(3) 0.0258(4) Uani 1 1 d . . . . .
H17A H 0.341200 0.442007 0.724297 0.039 Uiso 1 1 calc GR . . . .
H17B H 0.311457 0.436649 0.557312 0.039 Uiso 1 1 calc GR . . . .
H17C H 0.436580 0.415602 0.676112 0.039 Uiso 1 1 calc GR . . . .
C18 C 0.3345(2) 0.35974(8) 0.7894(2) 0.0256(4) Uani 1 1 d . . . . .
H18A H 0.421501 0.351666 0.802999 0.038 Uiso 1 1 calc GR . . . .
H18B H 0.285172 0.334545 0.789061 0.038 Uiso 1 1 calc GR . . . .
H18C H 0.338270 0.378252 0.868019 0.038 Uiso 1 1 calc GR . . . .
C19 C 0.1336(2) 0.39521(7) 0.6243(3) 0.0253(4) Uani 1 1 d . . . . .
H19A H 0.136847 0.414101 0.701758 0.038 Uiso 1 1 calc GR . . . .
H19B H 0.084836 0.370001 0.625314 0.038 Uiso 1 1 calc GR . . . .
H19C H 0.091943 0.409512 0.531628 0.038 Uiso 1 1 calc GR . . . .
C20 C 0.63136(19) 0.35829(6) 0.2368(2) 0.0213(4) Uani 1 1 d . . . . .
C21 C 0.6472(2) 0.38185(8) 0.1122(3) 0.0271(4) Uani 1 1 d . . . . .
H21A H 0.715225 0.402853 0.151344 0.041 Uiso 1 1 calc GR . . . .
H21B H 0.566687 0.395806 0.053009 0.041 Uiso 1 1 calc GR . . . .
H21C H 0.669919 0.361822 0.053012 0.041 Uiso 1 1 calc GR . . . .
C22 C 0.7575(2) 0.33674(7) 0.3259(3) 0.0276(5) Uani 1 1 d . . . . .
H22A H 0.750690 0.322790 0.408545 0.041 Uiso 1 1 calc GR . . . .
H22B H 0.826083 0.357672 0.359983 0.041 Uiso 1 1 calc GR . . . .
H22C H 0.776811 0.315882 0.266677 0.041 Uiso 1 1 calc GR . . . .
C23 C 0.5231(2) 0.32580(7) 0.1698(3) 0.0249(4) Uani 1 1 d . . . . .
H23A H 0.544226 0.307140 0.105817 0.037 Uiso 1 1 calc GR . . . .
H23B H 0.442627 0.340411 0.114698 0.037 Uiso 1 1 calc GR . . . .
H23C H 0.513779 0.309252 0.246274 0.037 Uiso 1 1 calc GR . . . .
C24 C 0.69429(17) 0.43157(6) 0.4579(2) 0.0174(3) Uani 1 1 d . . . . .
C25 C 0.7571(2) 0.45522(7) 0.3733(3) 0.0264(4) Uani 1 1 d . . . . .
H25A H 0.806810 0.478765 0.430787 0.040 Uiso 1 1 calc GR . . . .
H25B H 0.690916 0.465880 0.283819 0.040 Uiso 1 1 calc GR . . . .
H25C H 0.814020 0.436234 0.350680 0.040 Uiso 1 1 calc GR . . . .
C26 C 0.7976(2) 0.41110(7) 0.5903(3) 0.0278(5) Uani 1 1 d . . . . .
H26A H 0.840339 0.388860 0.559572 0.042 Uiso 1 1 calc GR . . . .
H26B H 0.757941 0.399061 0.651224 0.042 Uiso 1 1 calc GR . . . .
H26C H 0.860613 0.432308 0.644836 0.042 Uiso 1 1 calc GR . . . .
C27 C 0.6194(2) 0.46295(7) 0.5091(3) 0.0241(4) Uani 1 1 d . . . . .
H27A H 0.678845 0.483235 0.574842 0.036 Uiso 1 1 calc GR . . . .
H27B H 0.574583 0.447845 0.559155 0.036 Uiso 1 1 calc GR . . . .
H27C H 0.556931 0.477782 0.426077 0.036 Uiso 1 1 calc GR . . . .
C28 C 0.56305(18) 0.33709(7) 0.6130(2) 0.0215(4) Uani 1 1 d . . . . .
H28A H 0.619871 0.358621 0.677507 0.026 Uiso 1 1 calc R . . . .
H28B H 0.513723 0.324486 0.663886 0.026 Uiso 1 1 calc R . . . .
C29 C 0.6470(2) 0.30315(7) 0.5931(3) 0.0242(4) Uani 1 1 d . . . . .
C30 C 0.5985(2) 0.27145(7) 0.4904(3) 0.0279(5) Uani 1 1 d . . . . .
H30 H 0.509340 0.270787 0.431906 0.034 Uiso 1 1 calc R . . . .
C31 C 0.6770(2) 0.24093(8) 0.4715(3) 0.0316(5) Uani 1 1 d . . . . .
H31 H 0.641471 0.220075 0.399577 0.038 Uiso 1 1 calc R . . . .
C32 C 0.8069(3) 0.24071(8) 0.5569(3) 0.0357(6) Uani 1 1 d . . . . .
H32 H 0.860951 0.219965 0.543594 0.043 Uiso 1 1 calc R . . . .
C33 C 0.8571(2) 0.27117(8) 0.6622(3) 0.0339(5) Uani 1 1 d . . . . .
H33 H 0.945887 0.271046 0.722334 0.041 Uiso 1 1 calc R . . . .
C34 C 0.7784(2) 0.30190(8) 0.6803(3) 0.0289(5) Uani 1 1 d . . . . .
H34 H 0.814353 0.322478 0.753148 0.035 Uiso 1 1 calc R . . . .
N1 N 0.31384(14) 0.39617(5) 0.28267(18) 0.0139(3) Uani 1 1 d . . . . .
N2 N 0.15085(14) 0.37332(5) 0.34928(18) 0.0156(3) Uani 1 1 d . . . . .
N3 N 0.47129(15) 0.42389(5) 0.21471(19) 0.0168(3) Uani 1 1 d . . . . .
Ni1 Ni 0.44099(2) 0.36604(2) 0.44179(3) 0.01348(7) Uani 1 1 d . . . . .
P1 P 0.27505(4) 0.35237(2) 0.49035(5) 0.01340(9) Uani 1 1 d . . . . .
P2 P 0.57206(4) 0.39244(2) 0.34810(6) 0.01453(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.527(3) . ?
C1 N1 1.374(2) . ?
C1 N2 1.296(2) . ?
C2 C3 1.497(3) . ?
C2 C6 1.544(3) . ?
C2 C8 1.550(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.334(3) . ?
C4 C5 1.478(3) . ?
C4 C10 1.506(3) . ?
C5 N1 1.382(2) . ?
C5 N3 1.298(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.518(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.530(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.521(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.532(3) . ?
C12 C14 1.535(3) . ?
C12 C15 1.536(3) . ?
C12 P1 1.8691(19) . ?
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 C17 1.540(3) . ?
C16 C18 1.527(3) . ?
C16 C19 1.534(3) . ?
C16 P1 1.878(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 C21 1.545(3) . ?
C20 C22 1.522(3) . ?
C20 C23 1.545(3) . ?
C20 P2 1.880(2) . ?
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 1.522(3) . ?
C24 C26 1.534(3) . ?
C24 C27 1.536(3) . ?
C24 P2 1.8695(19) . ?
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 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.511(3) . ?
C28 Ni1 1.967(2) . ?
C29 C30 1.397(3) . ?
C29 C34 1.403(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.385(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.390(3) . ?
C34 H34 0.9500 . ?
N1 Ni1 1.9383(16) . ?
N2 P1 1.6962(17) . ?
N3 P2 1.7063(17) . ?
Ni1 P1 2.1841(5) . ?
Ni1 P2 2.2353(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 121.43(16) . . ?
N2 C1 C2 116.42(15) . . ?
N2 C1 N1 122.10(17) . . ?
C1 C2 C6 109.67(16) . . ?
C1 C2 C8 107.89(15) . . ?
C3 C2 C1 112.17(15) . . ?
C3 C2 C6 108.96(16) . . ?
C3 C2 C8 109.93(17) . . ?
C6 C2 C8 108.13(15) . . ?
C2 C3 H3 117.7 . . ?
C4 C3 C2 124.51(17) . . ?
C4 C3 H3 117.7 . . ?
C3 C4 C5 118.81(17) . . ?
C3 C4 C10 122.96(18) . . ?
C5 C4 C10 118.23(16) . . ?
N1 C5 C4 120.66(15) . . ?
N3 C5 C4 117.65(16) . . ?
N3 C5 N1 121.69(17) . . ?
C2 C6 H6A 108.7 . . ?
C2 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C7 C6 C2 114.06(16) . . ?
C7 C6 H6A 108.7 . . ?
C7 C6 H6B 108.7 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 H8A 108.7 . . ?
C2 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 C2 114.16(17) . . ?
C9 C8 H8A 108.7 . . ?
C9 C8 H8B 108.7 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.0 . . ?
C4 C10 H10B 109.0 . . ?
C4 C10 C11 112.79(19) . . ?
H10A C10 H10B 107.8 . . ?
C11 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C14 107.98(17) . . ?
C13 C12 C15 108.88(18) . . ?
C13 C12 P1 104.72(13) . . ?
C14 C12 C15 109.60(17) . . ?
C14 C12 P1 112.86(14) . . ?
C15 C12 P1 112.52(14) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 P1 104.32(14) . . ?
C18 C16 C17 108.47(18) . . ?
C18 C16 C19 109.65(17) . . ?
C18 C16 P1 112.94(14) . . ?
C19 C16 C17 108.64(17) . . ?
C19 C16 P1 112.55(15) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C23 107.49(19) . . ?
C21 C20 P2 113.63(15) . . ?
C22 C20 C21 108.23(18) . . ?
C22 C20 C23 110.94(18) . . ?
C22 C20 P2 112.73(16) . . ?
C23 C20 P2 103.66(14) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C26 109.63(17) . . ?
C25 C24 C27 108.76(17) . . ?
C25 C24 P2 113.64(15) . . ?
C26 C24 C27 108.41(19) . . ?
C26 C24 P2 111.48(14) . . ?
C27 C24 P2 104.67(13) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
H28A C28 H28B 107.1 . . ?
C29 C28 H28A 107.7 . . ?
C29 C28 H28B 107.7 . . ?
C29 C28 Ni1 118.65(16) . . ?
Ni1 C28 H28A 107.7 . . ?
Ni1 C28 H28B 107.7 . . ?
C30 C29 C28 122.4(2) . . ?
C30 C29 C34 117.0(2) . . ?
C34 C29 C28 120.7(2) . . ?
C29 C30 H30 119.1 . . ?
C31 C30 C29 121.8(2) . . ?
C31 C30 H30 119.1 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.4(3) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 120.5 . . ?
C31 C32 C33 119.1(2) . . ?
C33 C32 H32 120.5 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.5(2) . . ?
C34 C33 H33 119.8 . . ?
C29 C34 H34 119.3 . . ?
C33 C34 C29 121.3(2) . . ?
C33 C34 H34 119.3 . . ?
C1 N1 C5 121.19(16) . . ?
C1 N1 Ni1 119.09(12) . . ?
C5 N1 Ni1 119.67(12) . . ?
C1 N2 P1 112.72(12) . . ?
C5 N3 P2 114.17(13) . . ?
C28 Ni1 P1 94.40(6) . . ?
C28 Ni1 P2 101.30(6) . . ?
N1 Ni1 C28 175.39(8) . . ?
N1 Ni1 P1 82.01(5) . . ?
N1 Ni1 P2 82.11(5) . . ?
P1 Ni1 P2 163.87(2) . . ?
C12 P1 C16 112.12(9) . . ?
C12 P1 Ni1 120.11(6) . . ?
C16 P1 Ni1 114.27(6) . . ?
N2 P1 C12 101.26(9) . . ?
N2 P1 C16 102.24(9) . . ?
N2 P1 Ni1 103.67(6) . . ?
C20 P2 Ni1 120.14(7) . . ?
C24 P2 C20 112.49(9) . . ?
C24 P2 Ni1 117.61(7) . . ?
N3 P2 C20 98.80(9) . . ?
N3 P2 C24 100.68(9) . . ?
N3 P2 Ni1 101.93(6) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C23 H23B N3 0.98 2.82 3.248(3) 107.2 .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 5.7(3) . . . . ?
C1 C2 C6 C7 62.3(2) . . . . ?
C1 C2 C8 C9 -60.2(2) . . . . ?
C1 N2 P1 C12 -129.52(14) . . . . ?
C1 N2 P1 C16 114.64(15) . . . . ?
C1 N2 P1 Ni1 -4.42(15) . . . . ?
C2 C1 N1 C5 9.8(3) . . . . ?
C2 C1 N1 Ni1 -172.50(13) . . . . ?
C2 C1 N2 P1 177.83(13) . . . . ?
C2 C3 C4 C5 3.1(3) . . . . ?
C2 C3 C4 C10 -176.88(19) . . . . ?
C3 C2 C6 C7 -60.8(2) . . . . ?
C3 C2 C8 C9 62.4(2) . . . . ?
C3 C4 C5 N1 -6.7(3) . . . . ?
C3 C4 C5 N3 172.64(19) . . . . ?
C3 C4 C10 C11 106.8(2) . . . . ?
C4 C5 N1 C1 0.0(3) . . . . ?
C4 C5 N1 Ni1 -177.64(13) . . . . ?
C4 C5 N3 P2 -176.87(14) . . . . ?
C5 C4 C10 C11 -73.2(2) . . . . ?
C5 N3 P2 C20 117.93(16) . . . . ?
C5 N3 P2 C24 -127.04(15) . . . . ?
C5 N3 P2 Ni1 -5.57(16) . . . . ?
C6 C2 C3 C4 127.3(2) . . . . ?
C6 C2 C8 C9 -178.79(18) . . . . ?
C8 C2 C3 C4 -114.3(2) . . . . ?
C8 C2 C6 C7 179.72(18) . . . . ?
C10 C4 C5 N1 173.36(18) . . . . ?
C10 C4 C5 N3 -7.3(3) . . . . ?
C13 C12 P1 C16 165.80(13) . . . . ?
C13 C12 P1 N2 57.49(15) . . . . ?
C13 C12 P1 Ni1 -55.72(15) . . . . ?
C14 C12 P1 C16 -76.99(16) . . . . ?
C14 C12 P1 N2 174.69(15) . . . . ?
C14 C12 P1 Ni1 61.49(16) . . . . ?
C15 C12 P1 C16 47.69(18) . . . . ?
C15 C12 P1 N2 -60.62(17) . . . . ?
C15 C12 P1 Ni1 -173.83(13) . . . . ?
C17 C16 P1 C12 167.18(13) . . . . ?
C17 C16 P1 N2 -85.13(14) . . . . ?
C17 C16 P1 Ni1 26.16(15) . . . . ?
C18 C16 P1 C12 49.60(17) . . . . ?
C18 C16 P1 N2 157.29(14) . . . . ?
C18 C16 P1 Ni1 -91.42(15) . . . . ?
C19 C16 P1 C12 -75.23(17) . . . . ?
C19 C16 P1 N2 32.46(16) . . . . ?
C19 C16 P1 Ni1 143.75(13) . . . . ?
C21 C20 P2 C24 -69.72(17) . . . . ?
C21 C20 P2 N3 35.77(16) . . . . ?
C21 C20 P2 Ni1 145.15(13) . . . . ?
C22 C20 P2 C24 53.89(18) . . . . ?
C22 C20 P2 N3 159.38(15) . . . . ?
C22 C20 P2 Ni1 -91.24(15) . . . . ?
C23 C20 P2 C24 173.93(14) . . . . ?
C23 C20 P2 N3 -80.58(15) . . . . ?
C23 C20 P2 Ni1 28.80(17) . . . . ?
C25 C24 P2 C20 47.55(18) . . . . ?
C25 C24 P2 N3 -56.72(16) . . . . ?
C25 C24 P2 Ni1 -166.36(12) . . . . ?
C26 C24 P2 C20 -76.94(17) . . . . ?
C26 C24 P2 N3 178.78(15) . . . . ?
C26 C24 P2 Ni1 69.14(16) . . . . ?
C27 C24 P2 C20 166.07(14) . . . . ?
C27 C24 P2 N3 61.80(15) . . . . ?
C27 C24 P2 Ni1 -47.85(15) . . . . ?
C28 C29 C30 C31 178.8(2) . . . . ?
C28 C29 C34 C33 -179.2(2) . . . . ?
C29 C30 C31 C32 1.1(4) . . . . ?
C30 C29 C34 C33 1.8(4) . . . . ?
C30 C31 C32 C33 0.5(4) . . . . ?
C31 C32 C33 C34 -1.0(4) . . . . ?
C32 C33 C34 C29 -0.2(4) . . . . ?
C34 C29 C30 C31 -2.2(3) . . . . ?
N1 C1 C2 C3 -12.3(3) . . . . ?
N1 C1 C2 C6 -133.49(18) . . . . ?
N1 C1 C2 C8 108.95(19) . . . . ?
N1 C1 N2 P1 0.5(2) . . . . ?
N1 C5 N3 P2 2.4(2) . . . . ?
N2 C1 C2 C3 170.36(17) . . . . ?
N2 C1 C2 C6 49.1(2) . . . . ?
N2 C1 C2 C8 -68.4(2) . . . . ?
N2 C1 N1 C5 -172.97(17) . . . . ?
N2 C1 N1 Ni1 4.7(2) . . . . ?
N3 C5 N1 C1 -179.24(18) . . . . ?
N3 C5 N1 Ni1 3.1(2) . . . . ?
Ni1 C28 C29 C30 -47.0(3) . . . . ?
Ni1 C28 C29 C34 134.0(2) . . . . ?


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

data_ycg-92_a
_database_code_depnum_ccdc_archive 'CCDC 1891460'
loop_
_audit_author_name
_audit_author_address
'Changguang Yao'
;KAUST
China
;
_audit_update_record             
;
2019-01-17 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H53 N3 Ni P2'
_chemical_formula_weight         540.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   16.1273(18)
_cell_length_b                   10.1511(11)
_cell_length_c                   18.810(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.796(6)
_cell_angle_gamma                90.00
_cell_volume                     3072.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9761
_cell_measurement_theta_min      2.96
_cell_measurement_theta_max      29.63

_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    1.168
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1176
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8638
_exptl_absorpt_correction_T_max  0.8953
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34402
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.37
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5360
_reflns_number_gt                4926
_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)+(0.0826P)²+13.8380P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5360
_refine_ls_number_parameters     287
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0673
_refine_ls_wR_factor_ref         0.1741
_refine_ls_wR_factor_gt          0.1700
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.043
_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 0.1990(2) 0.6435(4) 0.6855(2) 0.0208(8) Uani 1 1 d . . .
C2 C 0.2012(2) 0.7936(4) 0.6818(3) 0.0342(11) Uani 1 1 d . . .
C3 C 0.2692(2) 0.8447(4) 0.6514(2) 0.0277(9) Uani 1 1 d . . .
H3 H 0.2751 0.9354 0.6472 0.033 Uiso 1 1 calc R . .
C4 C 0.3233(2) 0.7697(4) 0.6292(2) 0.0201(8) Uani 1 1 d . . .
C5 C 0.3179(2) 0.6255(3) 0.6372(2) 0.0167(8) Uani 1 1 d . . .
C6 C 0.1942(3) 0.8481(5) 0.7719(4) 0.0547(6) Uani 1 1 d . . .
H6A H 0.1929 0.9436 0.7700 0.066 Uiso 1 1 calc R . .
H6B H 0.1400 0.8205 0.7856 0.066 Uiso 1 1 calc R . .
C7 C 0.2550(3) 0.8128(5) 0.8337(4) 0.0547(6) Uani 1 1 d . . .
H7A H 0.2610 0.7188 0.8364 0.082 Uiso 1 1 calc R . .
H7B H 0.2346 0.8450 0.8772 0.082 Uiso 1 1 calc R . .
H7C H 0.3080 0.8521 0.8267 0.082 Uiso 1 1 calc R . .
C8 C 0.1386(3) 0.8419(5) 0.6234(4) 0.0547(6) Uani 1 1 d . . .
H8A H 0.1395 0.9373 0.6256 0.066 Uiso 1 1 calc R . .
H8B H 0.0843 0.8147 0.6372 0.066 Uiso 1 1 calc R . .
C9 C 0.1426(3) 0.8005(5) 0.5341(4) 0.0547(6) Uani 1 1 d . . .
H9A H 0.1858 0.8502 0.5137 0.082 Uiso 1 1 calc R . .
H9B H 0.0902 0.8203 0.5092 0.082 Uiso 1 1 calc R . .
H9C H 0.1541 0.7081 0.5300 0.082 Uiso 1 1 calc R . .
C10 C 0.3897(3) 0.8255(5) 0.5950(4) 0.0547(6) Uani 1 1 d . . .
H10A H 0.4402 0.7808 0.6125 0.066 Uiso 1 1 calc R . .
H10B H 0.3949 0.9166 0.6101 0.066 Uiso 1 1 calc R . .
C11 C 0.3864(3) 0.8230(5) 0.5004(4) 0.0547(6) Uani 1 1 d . . .
H11A H 0.3820 0.7336 0.4840 0.082 Uiso 1 1 calc R . .
H11B H 0.4363 0.8619 0.4847 0.082 Uiso 1 1 calc R . .
H11C H 0.3391 0.8723 0.4816 0.082 Uiso 1 1 calc R . .
C12 C 0.0717(2) 0.3659(4) 0.6384(3) 0.0296(10) Uani 1 1 d . . .
C13 C 0.0793(3) 0.2159(5) 0.6217(4) 0.0559(15) Uani 1 1 d U . .
H13A H 0.0714 0.1658 0.6640 0.084 Uiso 1 1 calc R . .
H13B H 0.1334 0.1979 0.6056 0.084 Uiso 1 1 calc R . .
H13C H 0.0377 0.1917 0.5851 0.084 Uiso 1 1 calc R . .
C14 C -0.0020(3) 0.3994(7) 0.6624(3) 0.0599(17) Uani 1 1 d U . .
H14A H -0.0456 0.3774 0.6272 0.090 Uiso 1 1 calc R . .
H14B H -0.0029 0.4925 0.6715 0.090 Uiso 1 1 calc R . .
H14C H -0.0102 0.3524 0.7057 0.090 Uiso 1 1 calc R . .
C15 C 0.0853(3) 0.4325(6) 0.5561(3) 0.0427(12) Uani 1 1 d . . .
H15A H 0.0462 0.3939 0.5215 0.064 Uiso 1 1 calc R . .
H15B H 0.1408 0.4150 0.5431 0.064 Uiso 1 1 calc R . .
H15C H 0.0765 0.5260 0.5577 0.064 Uiso 1 1 calc R . .
C16 C 0.1303(2) 0.3822(4) 0.8233(2) 0.0261(9) Uani 1 1 d . . .
C17 C 0.1989(3) 0.4252(5) 0.8725(2) 0.0354(10) Uani 1 1 d . . .
H17A H 0.2060 0.5188 0.8683 0.053 Uiso 1 1 calc R . .
H17B H 0.2490 0.3814 0.8610 0.053 Uiso 1 1 calc R . .
H17C H 0.1867 0.4039 0.9204 0.053 Uiso 1 1 calc R . .
C18 C 0.1193(4) 0.2349(5) 0.8347(3) 0.0492(13) Uani 1 1 d U . .
H18A H 0.1162 0.2174 0.8846 0.074 Uiso 1 1 calc R . .
H18B H 0.1657 0.1886 0.8173 0.074 Uiso 1 1 calc R . .
H18C H 0.0690 0.2060 0.8093 0.074 Uiso 1 1 calc R . .
C19 C 0.0675(3) 0.4604(6) 0.8560(3) 0.0425(12) Uani 1 1 d U . .
H19A H 0.0735 0.4501 0.9068 0.064 Uiso 1 1 calc R . .
H19B H 0.0133 0.4313 0.8387 0.064 Uiso 1 1 calc R . .
H19C H 0.0744 0.5516 0.8440 0.064 Uiso 1 1 calc R . .
C20 C 0.3645(2) 0.3237(4) 0.5233(2) 0.0188(8) Uani 1 1 d . . .
C21 C 0.2955(3) 0.3707(4) 0.4753(2) 0.0287(9) Uani 1 1 d . . .
H21A H 0.2931 0.4651 0.4772 0.043 Uiso 1 1 calc R . .
H21B H 0.2443 0.3346 0.4899 0.043 Uiso 1 1 calc R . .
H21C H 0.3039 0.3431 0.4275 0.043 Uiso 1 1 calc R . .
C22 C 0.4284(3) 0.3795(4) 0.4809(2) 0.0282(9) Uani 1 1 d . . .
H22A H 0.4196 0.3505 0.4324 0.042 Uiso 1 1 calc R . .
H22B H 0.4822 0.3509 0.4998 0.042 Uiso 1 1 calc R . .
H22C H 0.4256 0.4739 0.4826 0.042 Uiso 1 1 calc R . .
C23 C 0.3668(3) 0.1732(4) 0.5231(2) 0.0281(9) Uani 1 1 d . . .
H23A H 0.3606 0.1418 0.4749 0.042 Uiso 1 1 calc R . .
H23B H 0.3222 0.1398 0.5493 0.042 Uiso 1 1 calc R . .
H23C H 0.4189 0.1435 0.5449 0.042 Uiso 1 1 calc R . .
C24 C 0.4307(2) 0.3380(4) 0.7072(2) 0.0197(8) Uani 1 1 d . . .
C25 C 0.5046(2) 0.3632(5) 0.6770(2) 0.0292(9) Uani 1 1 d . . .
H25A H 0.5497 0.3557 0.7128 0.044 Uiso 1 1 calc R . .
H25B H 0.5035 0.4508 0.6577 0.044 Uiso 1 1 calc R . .
H25C H 0.5121 0.3008 0.6397 0.044 Uiso 1 1 calc R . .
C26 C 0.4222(3) 0.1932(4) 0.7315(3) 0.0310(10) Uani 1 1 d . . .
H26A H 0.4298 0.1354 0.6921 0.046 Uiso 1 1 calc R . .
H26B H 0.3680 0.1797 0.7484 0.046 Uiso 1 1 calc R . .
H26C H 0.4637 0.1747 0.7692 0.046 Uiso 1 1 calc R . .
C27 C 0.4200(2) 0.4244(4) 0.7840(2) 0.0264(9) Uani 1 1 d . . .
H27A H 0.4618 0.3966 0.8196 0.040 Uiso 1 1 calc R . .
H27B H 0.3660 0.4082 0.8007 0.040 Uiso 1 1 calc R . .
H27C H 0.4263 0.5168 0.7750 0.040 Uiso 1 1 calc R . .
N1 N 0.25639(17) 0.5690(3) 0.66483(17) 0.0170(7) Uani 1 1 d . . .
N2 N 0.14105(18) 0.5887(3) 0.71001(19) 0.0235(7) Uani 1 1 d . . .
N3 N 0.37178(17) 0.5520(3) 0.61832(17) 0.0178(7) Uani 1 1 d . . .
Ni1 Ni 0.25114(3) 0.38244(4) 0.67434(3) 0.01647(19) Uani 1 1 d . . .
P1 P 0.14622(5) 0.42094(9) 0.71300(5) 0.0185(2) Uani 1 1 d . . .
P2 P 0.35636(5) 0.38783(8) 0.63096(5) 0.0152(2) Uani 1 1 d . . .
H1 H 0.249(3) 0.245(6) 0.683(3) 0.045(15) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.204(5) . ?
C1 N1 1.277(5) . ?
C1 C2 1.526(5) . ?
C2 C3 1.372(6) . ?
C2 C8 1.524(8) . ?
C2 C6 1.792(8) . ?
C3 C4 1.250(6) . ?
C3 H3 0.9300 . ?
C4 C10 1.405(6) . ?
C4 C5 1.475(5) . ?
C5 N3 1.216(5) . ?
C5 N1 1.285(5) . ?
C6 C7 1.513(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.736(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.776(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C14 1.343(7) . ?
C12 C13 1.561(7) . ?
C12 C15 1.716(7) . ?
C12 P1 1.872(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C19 1.454(6) . ?
C16 C17 1.461(6) . ?
C16 C18 1.522(6) . ?
C16 P1 2.144(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C22 1.459(5) . ?
C20 C21 1.465(5) . ?
C20 C23 1.528(5) . ?
C20 P2 2.140(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.378(5) . ?
C24 C26 1.549(5) . ?
C24 C27 1.709(6) . ?
C24 P2 1.876(4) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
N1 Ni1 1.904(3) . ?
N2 P1 1.705(3) . ?
N3 P2 1.704(3) . ?
Ni1 P1 1.9256(10) . ?
Ni1 P2 1.9317(10) . ?
Ni1 H1 1.41(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 N1 116.0(4) . . ?
N2 C1 C2 120.0(3) . . ?
N1 C1 C2 123.9(3) . . ?
C3 C2 C8 95.0(4) . . ?
C3 C2 C1 114.7(3) . . ?
C8 C2 C1 109.7(4) . . ?
C3 C2 C6 112.3(4) . . ?
C8 C2 C6 120.2(4) . . ?
C1 C2 C6 105.2(4) . . ?
C4 C3 C2 120.3(4) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C10 118.5(4) . . ?
C3 C4 C5 121.5(4) . . ?
C10 C4 C5 119.9(4) . . ?
N3 C5 N1 115.5(3) . . ?
N3 C5 C4 122.1(3) . . ?
N1 C5 C4 122.5(3) . . ?
C7 C6 C2 125.1(4) . . ?
C7 C6 H6A 106.0 . . ?
C2 C6 H6A 106.0 . . ?
C7 C6 H6B 106.0 . . ?
C2 C6 H6B 106.0 . . ?
H6A C6 H6B 106.3 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 C9 123.7(4) . . ?
C2 C8 H8A 106.4 . . ?
C9 C8 H8A 106.4 . . ?
C2 C8 H8B 106.4 . . ?
C9 C8 H8B 106.4 . . ?
H8A C8 H8B 106.5 . . ?
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 . . ?
C4 C10 C11 118.7(4) . . ?
C4 C10 H10A 107.6 . . ?
C11 C10 H10A 107.6 . . ?
C4 C10 H10B 107.6 . . ?
C11 C10 H10B 107.6 . . ?
H10A C10 H10B 107.1 . . ?
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 C13 113.4(5) . . ?
C14 C12 C15 111.8(4) . . ?
C13 C12 C15 100.8(4) . . ?
C14 C12 P1 102.1(4) . . ?
C13 C12 P1 112.8(3) . . ?
C15 C12 P1 116.4(3) . . ?
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 95.1(4) . . ?
C19 C16 C18 112.7(4) . . ?
C17 C16 C18 107.2(4) . . ?
C19 C16 P1 116.1(3) . . ?
C17 C16 P1 115.1(3) . . ?
C18 C16 P1 109.8(3) . . ?
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 C21 94.2(3) . . ?
C22 C20 C23 111.7(3) . . ?
C21 C20 C23 109.9(3) . . ?
C22 C20 P2 119.3(3) . . ?
C21 C20 P2 113.1(3) . . ?
C23 C20 P2 108.0(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C26 113.2(3) . . ?
C25 C24 C27 113.0(3) . . ?
C26 C24 C27 102.8(3) . . ?
C25 C24 P2 99.3(3) . . ?
C26 C24 P2 114.7(3) . . ?
C27 C24 P2 114.4(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 117.0(3) . . ?
C1 N1 Ni1 121.5(3) . . ?
C5 N1 Ni1 121.5(3) . . ?
C1 N2 P1 115.9(3) . . ?
C5 N3 P2 116.4(3) . . ?
N1 Ni1 P1 83.07(9) . . ?
N1 Ni1 P2 83.48(9) . . ?
P1 Ni1 P2 166.47(5) . . ?
N1 Ni1 H1 178(2) . . ?
P1 Ni1 H1 98(2) . . ?
P2 Ni1 H1 96(2) . . ?
N2 P1 C12 104.23(18) . . ?
N2 P1 Ni1 103.44(11) . . ?
C12 P1 Ni1 101.10(14) . . ?
N2 P1 C16 101.90(17) . . ?
C12 P1 C16 124.00(18) . . ?
Ni1 P1 C16 119.54(12) . . ?
N3 P2 C24 106.18(16) . . ?
N3 P2 Ni1 103.12(11) . . ?
C24 P2 Ni1 101.79(12) . . ?
N3 P2 C20 98.44(15) . . ?
C24 P2 C20 124.40(16) . . ?
Ni1 P2 C20 120.13(10) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         2.029
_refine_diff_density_min         -1.361
_refine_diff_density_rms         0.105
####################################################################### 
# 
# 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-104
_database_code_depnum_ccdc_archive 'CCDC 1891466'
loop_
_audit_author_name
_audit_author_address
'Changguang Yao'
;KAUST
China
;
_audit_update_record             
;
2019-01-17 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;
_audit_creation_date             2018-11-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H59 N3 Ni O P2'
_chemical_formula_sum            'C35 H59 N3 Ni O P2'
_chemical_formula_weight         658.50
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.0438(5)
_cell_length_b                   33.2081(19)
_cell_length_c                   11.5854(7)
_cell_angle_alpha                90
_cell_angle_beta                 112.673(2)
_cell_angle_gamma                90
_cell_volume                     3565.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9811
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.480
_cell_measurement_theta_min      2.517
_shelx_estimated_absorpt_T_max   0.907
_shelx_estimated_absorpt_T_min   0.879
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.6957
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            54290
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.523
_diffrn_reflns_theta_min         2.282
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7492
_reflns_number_total             8172
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         8172
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0505
_refine_ls_restrained_S_all      1.179
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0193P)²+5.6285P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1071
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C28A(0.5) C29A(0.5) H29A(0.5) H29B(0.5) C30A(0.5) C35A(0.5)
 H35A(0.5) C28B(0.5) C29B(0.5) H28A(0.5) H29C(0.5) C30B(0.5) C35B(0.5)
 H35B(0.5) O1(0.5) O2(0.5)
3.a Ternary CH refined with riding coordinates:
 C31(H31), C34(H34)
3.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C8(H8A,H8B), C10(H10A,H10B), C29A(H29A,H29B), C29B(H28A,H29C)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C32(H32), C33(H33), C35A(H35A), C35B(H35B)
3.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7436(2) 0.40281(7) 0.8197(2) 0.0203(4) Uani 1 1 d . . . . .
C2 C 0.8737(3) 0.42322(7) 0.9187(2) 0.0220(5) Uani 1 1 d . . . . .
C3 C 0.9491(3) 0.45076(7) 0.8610(2) 0.0237(5) Uani 1 1 d . . . . .
H3 H 1.022665 0.467706 0.915552 0.028 Uiso 1 1 calc R . . . .
C4 C 0.9210(2) 0.45330(7) 0.7399(2) 0.0202(4) Uani 1 1 d . . . . .
C5 C 0.8072(2) 0.42721(7) 0.6524(2) 0.0183(4) Uani 1 1 d . . . . .
C6 C 0.8255(3) 0.44711(8) 1.0105(2) 0.0260(5) Uani 1 1 d . . . . .
H6A H 0.779463 0.428240 1.049987 0.031 Uiso 1 1 calc R . . . .
H6B H 0.912267 0.458343 1.077556 0.031 Uiso 1 1 calc R . . . .
C7 C 0.7214(3) 0.48123(8) 0.9511(3) 0.0333(6) Uani 1 1 d . . . . .
H7A H 0.766289 0.500383 0.912704 0.050 Uiso 1 1 calc GR . . . .
H7B H 0.697318 0.494998 1.015348 0.050 Uiso 1 1 calc GR . . . .
H7C H 0.633204 0.470370 0.886837 0.050 Uiso 1 1 calc GR . . . .
C8 C 0.9800(3) 0.39010(8) 0.9943(2) 0.0278(5) Uani 1 1 d . . . . .
H8A H 1.064231 0.403116 1.059512 0.033 Uiso 1 1 calc R . . . .
H8B H 0.931782 0.373255 1.037220 0.033 Uiso 1 1 calc R . . . .
C9 C 1.0334(3) 0.36298(9) 0.9152(3) 0.0379(6) Uani 1 1 d . . . . .
H9A H 0.951542 0.348424 0.854261 0.057 Uiso 1 1 calc GR . . . .
H9B H 1.103299 0.343636 0.969437 0.057 Uiso 1 1 calc GR . . . .
H9C H 1.079671 0.379422 0.870976 0.057 Uiso 1 1 calc GR . . . .
C10 C 0.9977(3) 0.48206(7) 0.6863(2) 0.0243(5) Uani 1 1 d . . . . .
H10A H 1.023852 0.467728 0.623046 0.029 Uiso 1 1 calc R . . . .
H10B H 1.088241 0.491036 0.753846 0.029 Uiso 1 1 calc R . . . .
C11 C 0.9075(3) 0.51892(8) 0.6255(3) 0.0354(6) Uani 1 1 d . . . . .
H11A H 0.818017 0.510298 0.557885 0.053 Uiso 1 1 calc GR . . . .
H11B H 0.962215 0.536312 0.591388 0.053 Uiso 1 1 calc GR . . . .
H11C H 0.884128 0.533837 0.688292 0.053 Uiso 1 1 calc GR . . . .
C12 C 0.5326(3) 0.30785(8) 0.8054(3) 0.0364(7) Uani 1 1 d . . . . .
C13 C 0.4111(4) 0.28081(11) 0.7202(3) 0.0596(11) Uani 1 1 d . . . . .
H13A H 0.434969 0.252581 0.743826 0.089 Uiso 1 1 calc GR . . . .
H13B H 0.399889 0.284730 0.633099 0.089 Uiso 1 1 calc GR . . . .
H13C H 0.320787 0.287794 0.729139 0.089 Uiso 1 1 calc GR . . . .
C14 C 0.5390(5) 0.30610(11) 0.9390(3) 0.0612(11) Uani 1 1 d . . . . .
H14A H 0.569463 0.279150 0.973556 0.092 Uiso 1 1 calc GR . . . .
H14B H 0.443266 0.311939 0.938909 0.092 Uiso 1 1 calc GR . . . .
H14C H 0.608274 0.326088 0.990452 0.092 Uiso 1 1 calc GR . . . .
C15 C 0.6753(4) 0.29235(10) 0.8032(4) 0.0595(10) Uani 1 1 d . . . . .
H15A H 0.754625 0.309509 0.856385 0.089 Uiso 1 1 calc GR . . . .
H15B H 0.670897 0.292998 0.717252 0.089 Uiso 1 1 calc GR . . . .
H15C H 0.691670 0.264636 0.834627 0.089 Uiso 1 1 calc GR . . . .
C16 C 0.3608(3) 0.38906(9) 0.7521(2) 0.0332(6) Uani 1 1 d . . . . .
C17 C 0.3547(3) 0.42739(9) 0.6772(3) 0.0373(6) Uani 1 1 d . . . . .
H17A H 0.325328 0.420582 0.588540 0.056 Uiso 1 1 calc GR . . . .
H17B H 0.450176 0.440050 0.707676 0.056 Uiso 1 1 calc GR . . . .
H17C H 0.284589 0.446114 0.687457 0.056 Uiso 1 1 calc GR . . . .
C18 C 0.2175(3) 0.36653(12) 0.6911(3) 0.0498(9) Uani 1 1 d . . . . .
H18A H 0.137663 0.384413 0.685644 0.075 Uiso 1 1 calc GR . . . .
H18B H 0.217248 0.342899 0.741698 0.075 Uiso 1 1 calc GR . . . .
H18C H 0.205850 0.357854 0.606893 0.075 Uiso 1 1 calc GR . . . .
C19 C 0.3820(3) 0.40085(11) 0.8862(3) 0.0439(7) Uani 1 1 d . . . . .
H19A H 0.303596 0.418756 0.884160 0.066 Uiso 1 1 calc GR . . . .
H19B H 0.474622 0.414763 0.926058 0.066 Uiso 1 1 calc GR . . . .
H19C H 0.381445 0.376554 0.934033 0.066 Uiso 1 1 calc GR . . . .
C20 C 0.7638(3) 0.35871(8) 0.3891(2) 0.0274(5) Uani 1 1 d . . . . .
C21 C 0.8915(3) 0.37864(9) 0.3695(3) 0.0382(6) Uani 1 1 d . . . . .
H21A H 0.949438 0.357921 0.350386 0.057 Uiso 1 1 calc GR . . . .
H21B H 0.951396 0.392985 0.445786 0.057 Uiso 1 1 calc GR . . . .
H21C H 0.855089 0.397729 0.299756 0.057 Uiso 1 1 calc GR . . . .
C22 C 0.6702(3) 0.33696(10) 0.2687(3) 0.0436(7) Uani 1 1 d . . . . .
H22A H 0.725687 0.315024 0.252112 0.065 Uiso 1 1 calc GR . . . .
H22B H 0.640453 0.356024 0.198712 0.065 Uiso 1 1 calc GR . . . .
H22C H 0.584462 0.325890 0.278050 0.065 Uiso 1 1 calc GR . . . .
C23 C 0.8232(3) 0.32822(9) 0.4964(3) 0.0392(7) Uani 1 1 d . . . . .
H23A H 0.742933 0.313674 0.505477 0.059 Uiso 1 1 calc GR . . . .
H23B H 0.878199 0.342468 0.574366 0.059 Uiso 1 1 calc GR . . . .
H23C H 0.886473 0.309057 0.477804 0.059 Uiso 1 1 calc GR . . . .
C24 C 0.5472(3) 0.43091(7) 0.3183(2) 0.0249(5) Uani 1 1 d . . . . .
C25 C 0.6357(3) 0.45251(9) 0.2558(3) 0.0376(7) Uani 1 1 d . . . . .
H25A H 0.577824 0.474099 0.202086 0.056 Uiso 1 1 calc GR . . . .
H25B H 0.663748 0.433279 0.204989 0.056 Uiso 1 1 calc GR . . . .
H25C H 0.722554 0.464024 0.320044 0.056 Uiso 1 1 calc GR . . . .
C26 C 0.4160(3) 0.41011(9) 0.2190(3) 0.0422(7) Uani 1 1 d . . . . .
H26A H 0.358273 0.430090 0.157966 0.063 Uiso 1 1 calc GR . . . .
H26B H 0.356881 0.397656 0.259661 0.063 Uiso 1 1 calc GR . . . .
H26C H 0.449181 0.389337 0.176223 0.063 Uiso 1 1 calc GR . . . .
C27 C 0.4904(3) 0.46185(9) 0.3862(3) 0.0340(6) Uani 1 1 d . . . . .
H27A H 0.571725 0.476203 0.448379 0.051 Uiso 1 1 calc GR . . . .
H27B H 0.435342 0.448000 0.428165 0.051 Uiso 1 1 calc GR . . . .
H27C H 0.427603 0.481128 0.325449 0.051 Uiso 1 1 calc GR . . . .
C31 C 0.1443(4) 0.30655(11) 0.2191(3) 0.0493(8) Uani 1 1 d . . . . .
H31 H 0.183634 0.325758 0.173657 0.059 Uiso 1 1 calc R . . . .
C32 C 0.0199(6) 0.2873(2) 0.1558(4) 0.111(2) Uani 1 1 d . . . . .
H32 H -0.034627 0.294505 0.071280 0.133 Uiso 1 1 calc R . . . .
C33 C -0.0304(5) 0.25761(15) 0.2102(4) 0.0799(15) Uani 1 1 d . . . . .
H33 H -0.117638 0.243927 0.163366 0.096 Uiso 1 1 calc R . . . .
C34 C 0.0437(4) 0.24811(12) 0.3286(4) 0.0657(12) Uani 1 1 d . . . . .
H34 H 0.004472 0.227831 0.371067 0.079 Uiso 1 1 calc R . . . .
C28A C 0.4452(8) 0.3337(2) 0.4694(6) 0.0414(15) Uani 0.5 1 d . . P . .
C29A C 0.2886(8) 0.3455(3) 0.4067(8) 0.063(2) Uani 0.5 1 d . . P . .
H29A H 0.277980 0.367015 0.344616 0.075 Uiso 0.5 1 calc R . P . .
H29B H 0.253519 0.356014 0.469835 0.075 Uiso 0.5 1 calc R . P . .
C30A C 0.1948(8) 0.3069(2) 0.3382(7) 0.0380(15) Uani 0.5 1 d . . P . .
C35A C 0.1452(10) 0.2797(3) 0.4032(8) 0.067(3) Uani 0.5 1 d . . P . .
H35A H 0.174704 0.281163 0.491528 0.081 Uiso 0.5 1 calc R . P . .
C28B C 0.3845(5) 0.35315(14) 0.4604(4) 0.0115(8) Uani 0.5 1 d . . P . .
C29B C 0.3792(5) 0.31039(13) 0.4044(4) 0.0183(9) Uani 0.5 1 d . . P . .
H28A H 0.429617 0.311603 0.345975 0.022 Uiso 0.5 1 calc R . P . .
H29C H 0.435751 0.292174 0.473610 0.022 Uiso 0.5 1 calc R . P . .
C30B C 0.2364(7) 0.29152(16) 0.3371(6) 0.0204(12) Uani 0.5 1 d . . P . .
C35B C 0.1826(8) 0.26040(17) 0.3836(6) 0.0321(14) Uani 0.5 1 d . . P . .
H35B H 0.244861 0.246959 0.456981 0.039 Uiso 0.5 1 calc R . P . .
N1 N 0.7213(2) 0.40408(6) 0.69526(17) 0.0183(4) Uani 1 1 d . . . . .
N2 N 0.6590(2) 0.38288(6) 0.85949(18) 0.0237(4) Uani 1 1 d . . . . .
N3 N 0.7910(2) 0.42669(6) 0.53577(18) 0.0219(4) Uani 1 1 d . . . . .
Ni1 Ni 0.56472(3) 0.37287(2) 0.57641(3) 0.02231(9) Uani 1 1 d . . . . .
O1 O 0.4891(6) 0.29950(14) 0.4544(5) 0.0544(12) Uani 0.5 1 d . . P . .
O2 O 0.2762(3) 0.37335(10) 0.4228(3) 0.0170(6) Uani 0.5 1 d . . P . .
P1 P 0.51798(7) 0.36029(2) 0.74425(6) 0.02364(14) Uani 1 1 d . . . . .
P2 P 0.65767(7) 0.39531(2) 0.44376(5) 0.02075(13) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.526(3) . ?
C1 N1 1.371(3) . ?
C1 N2 1.294(3) . ?
C2 C3 1.499(3) . ?
C2 C6 1.546(3) . ?
C2 C8 1.548(3) . ?
C3 C4 1.322(3) . ?
C4 C5 1.480(3) . ?
C4 C10 1.504(3) . ?
C5 N1 1.383(3) . ?
C5 N3 1.297(3) . ?
C6 C7 1.515(4) . ?
C8 C9 1.523(4) . ?
C10 C11 1.524(4) . ?
C12 C13 1.530(4) . ?
C12 C14 1.525(4) . ?
C12 C15 1.533(5) . ?
C12 P1 1.864(3) . ?
C16 C17 1.528(4) . ?
C16 C18 1.532(4) . ?
C16 C19 1.535(4) . ?
C16 P1 1.878(3) . ?
C20 C21 1.536(4) . ?
C20 C22 1.530(4) . ?
C20 C23 1.534(4) . ?
C20 P2 1.880(3) . ?
C24 C25 1.525(3) . ?
C24 C26 1.539(4) . ?
C24 C27 1.532(3) . ?
C24 P2 1.870(3) . ?
C31 C32 1.342(5) . ?
C31 C30A 1.274(8) . ?
C31 C30B 1.414(7) . ?
C32 C33 1.367(6) . ?
C33 C34 1.322(6) . ?
C34 C35A 1.486(9) . ?
C34 C35B 1.354(8) . ?
C28A C29A 1.508(10) . ?
C28A Ni1 1.877(6) . ?
C28A O1 1.254(9) . ?
C29A C30A 1.606(11) . ?
C30A C35A 1.387(10) . ?
C28B C29B 1.553(6) . ?
C28B Ni1 1.907(4) . ?
C28B O2 1.207(6) . ?
C29B C30B 1.482(7) . ?
C30B C35B 1.369(9) . ?
N1 Ni1 1.9425(18) . ?
N2 P1 1.701(2) . ?
N3 P2 1.707(2) . ?
Ni1 P1 2.2090(7) . ?
Ni1 P2 2.2123(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 121.5(2) . . ?
N2 C1 C2 116.7(2) . . ?
N2 C1 N1 121.8(2) . . ?
C1 C2 C6 109.89(19) . . ?
C1 C2 C8 108.31(19) . . ?
C3 C2 C1 111.67(19) . . ?
C3 C2 C6 109.8(2) . . ?
C3 C2 C8 109.2(2) . . ?
C6 C2 C8 107.78(19) . . ?
C4 C3 C2 125.0(2) . . ?
C3 C4 C5 118.8(2) . . ?
C3 C4 C10 123.0(2) . . ?
C5 C4 C10 118.14(19) . . ?
N1 C5 C4 120.21(19) . . ?
N3 C5 C4 118.4(2) . . ?
N3 C5 N1 121.4(2) . . ?
C7 C6 C2 114.6(2) . . ?
C9 C8 C2 113.9(2) . . ?
C4 C10 C11 113.1(2) . . ?
C13 C12 C15 108.1(3) . . ?
C13 C12 P1 112.1(2) . . ?
C14 C12 C13 110.1(3) . . ?
C14 C12 C15 109.3(3) . . ?
C14 C12 P1 112.8(2) . . ?
C15 C12 P1 104.1(2) . . ?
C17 C16 C18 108.6(3) . . ?
C17 C16 C19 108.8(2) . . ?
C17 C16 P1 104.28(18) . . ?
C18 C16 C19 109.3(2) . . ?
C18 C16 P1 112.8(2) . . ?
C19 C16 P1 112.8(2) . . ?
C21 C20 P2 112.68(18) . . ?
C22 C20 C21 108.9(2) . . ?
C22 C20 C23 109.7(2) . . ?
C22 C20 P2 112.54(19) . . ?
C23 C20 C21 108.5(2) . . ?
C23 C20 P2 104.34(17) . . ?
C25 C24 C26 110.1(2) . . ?
C25 C24 C27 109.2(2) . . ?
C25 C24 P2 112.76(18) . . ?
C26 C24 P2 112.18(18) . . ?
C27 C24 C26 107.6(2) . . ?
C27 C24 P2 104.57(16) . . ?
C32 C31 C30B 119.0(4) . . ?
C30A C31 C32 119.6(4) . . ?
C30A C31 C30B 28.0(4) . . ?
C31 C32 C33 121.5(4) . . ?
C34 C33 C32 119.4(4) . . ?
C33 C34 C35A 114.9(4) . . ?
C33 C34 C35B 118.8(4) . . ?
C35B C34 C35A 33.1(4) . . ?
C29A C28A Ni1 114.9(6) . . ?
O1 C28A C29A 121.7(7) . . ?
O1 C28A Ni1 123.4(6) . . ?
C28A C29A C30A 109.6(7) . . ?
C31 C30A C29A 117.1(6) . . ?
C31 C30A C35A 120.3(6) . . ?
C35A C30A C29A 121.1(7) . . ?
C30A C35A C34 117.0(7) . . ?
C29B C28B Ni1 118.6(3) . . ?
O2 C28B C29B 118.5(4) . . ?
O2 C28B Ni1 122.8(3) . . ?
C30B C29B C28B 118.4(4) . . ?
C31 C30B C29B 119.9(5) . . ?
C35B C30B C31 115.9(5) . . ?
C35B C30B C29B 124.1(6) . . ?
C34 C35B C30B 122.2(6) . . ?
C1 N1 C5 121.52(19) . . ?
C1 N1 Ni1 119.22(15) . . ?
C5 N1 Ni1 119.26(14) . . ?
C1 N2 P1 114.08(16) . . ?
C5 N3 P2 114.33(16) . . ?
C28A Ni1 C28B 26.5(2) . . ?
C28A Ni1 N1 167.1(3) . . ?
C28A Ni1 P1 98.71(17) . . ?
C28A Ni1 P2 96.21(18) . . ?
C28B Ni1 N1 166.40(16) . . ?
C28B Ni1 P1 95.14(13) . . ?
C28B Ni1 P2 99.55(13) . . ?
N1 Ni1 P1 82.28(6) . . ?
N1 Ni1 P2 82.51(6) . . ?
P1 Ni1 P2 164.79(3) . . ?
C12 P1 C16 113.65(14) . . ?
C12 P1 Ni1 119.94(10) . . ?
C16 P1 Ni1 114.49(9) . . ?
N2 P1 C12 101.19(11) . . ?
N2 P1 C16 101.45(11) . . ?
N2 P1 Ni1 102.26(7) . . ?
C20 P2 Ni1 117.53(8) . . ?
C24 P2 C20 112.96(11) . . ?
C24 P2 Ni1 118.05(8) . . ?
N3 P2 C20 101.24(11) . . ?
N3 P2 C24 100.76(11) . . ?
N3 P2 Ni1 102.19(7) . . ?


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

data_ycg-103_a
_database_code_depnum_ccdc_archive 'CCDC 1891465'
loop_
_audit_author_name
_audit_author_address
'Changguang Yao'
;KAUST
China
;
_audit_update_record             
;
2019-01-17 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;
_audit_creation_date             2018-10-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        Monoclinic
_chemical_formula_moiety         'C36 H60 N4 Ni P2'
_chemical_formula_sum            'C36 H60 N4 Ni P2'
_chemical_formula_weight         669.53
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.635(2)
_cell_length_b                   21.044(4)
_cell_length_c                   20.405(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.482(9)
_cell_angle_gamma                90
_cell_volume                     3706.6(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9798
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      33.16
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   0.910
_shelx_estimated_absorpt_T_min   0.883
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_correction_T_min  0.484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0829
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            73478
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.218
_diffrn_reflns_theta_min         2.178
_diffrn_ambient_temperature      125(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11454
_reflns_number_total             14064
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.880
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         14064
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0686
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0149P)²+6.6371P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1529
_refine_ls_wR_factor_ref         0.1604
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C8(H8A,H8B), C10(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C29(H29), C31(H31), C32(H32), C33(H33), N4(H4)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C),
 C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6893(3) 0.79294(11) 0.43158(11) 0.0242(4) Uani 1 1 d . . . . .
C2 C 0.7257(4) 0.84851(12) 0.38600(13) 0.0315(5) Uani 1 1 d . . . . .
C3 C 0.7331(4) 0.91028(12) 0.42122(13) 0.0335(6) Uani 1 1 d . . . . .
H3 H 0.771751 0.945930 0.398221 0.040 Uiso 1 1 calc R . . . .
C4 C 0.6891(4) 0.91944(12) 0.48332(13) 0.0336(6) Uani 1 1 d . . . . .
C5 C 0.6286(3) 0.86396(11) 0.51988(11) 0.0248(4) Uani 1 1 d . . . . .
C6 C 0.5954(4) 0.85196(15) 0.33107(14) 0.0423(7) Uani 1 1 d . . . . .
H6A H 0.625872 0.884011 0.298315 0.051 Uiso 1 1 calc R . . . .
H6B H 0.589912 0.810318 0.308544 0.051 Uiso 1 1 calc R . . . .
C7 C 0.4352(5) 0.8685(2) 0.3543(2) 0.0577(10) Uani 1 1 d . . . . .
H7A H 0.407733 0.839944 0.390107 0.087 Uiso 1 1 calc GR . . . .
H7B H 0.359850 0.863705 0.317888 0.087 Uiso 1 1 calc GR . . . .
H7C H 0.434407 0.912528 0.369899 0.087 Uiso 1 1 calc GR . . . .
C8 C 0.8812(4) 0.83612(15) 0.35234(16) 0.0412(7) Uani 1 1 d . . . . .
H8A H 0.871811 0.796444 0.326473 0.049 Uiso 1 1 calc R . . . .
H8B H 0.900288 0.871265 0.321320 0.049 Uiso 1 1 calc R . . . .
C9 C 1.0180(5) 0.8304(2) 0.3983(2) 0.0610(11) Uani 1 1 d . . . . .
H9A H 1.027956 0.869224 0.424630 0.092 Uiso 1 1 calc GR . . . .
H9B H 1.112033 0.824397 0.373123 0.092 Uiso 1 1 calc GR . . . .
H9C H 1.003901 0.793873 0.427324 0.092 Uiso 1 1 calc GR . . . .
C10 C 0.7078(5) 0.98172(14) 0.51989(16) 0.0509(9) Uani 1 1 d . . . . .
H10A H 0.722508 1.016388 0.487851 0.061 Uiso 1 1 calc R . . . .
H10B H 0.611627 0.990701 0.543602 0.061 Uiso 1 1 calc R . . . .
C11 C 0.8434(6) 0.98130(19) 0.56843(19) 0.0630(12) Uani 1 1 d . . . . .
H11A H 0.821615 0.952080 0.604426 0.094 Uiso 1 1 calc GR . . . .
H11B H 0.859568 1.024227 0.585943 0.094 Uiso 1 1 calc GR . . . .
H11C H 0.936941 0.967333 0.546331 0.094 Uiso 1 1 calc GR . . . .
C12 C 0.8280(3) 0.62764(12) 0.46685(12) 0.0267(4) Uani 1 1 d . . . . .
C13 C 0.7965(4) 0.56253(13) 0.49834(16) 0.0370(6) Uani 1 1 d . . . . .
H13A H 0.743263 0.534946 0.466297 0.056 Uiso 1 1 calc GR . . . .
H13B H 0.731331 0.568247 0.536494 0.056 Uiso 1 1 calc GR . . . .
H13C H 0.894998 0.542970 0.512254 0.056 Uiso 1 1 calc GR . . . .
C14 C 0.9061(4) 0.61840(18) 0.40064(15) 0.0416(7) Uani 1 1 d . . . . .
H14A H 0.920634 0.659832 0.379757 0.062 Uiso 1 1 calc GR . . . .
H14B H 0.840476 0.591569 0.372176 0.062 Uiso 1 1 calc GR . . . .
H14C H 1.007056 0.597895 0.407800 0.062 Uiso 1 1 calc GR . . . .
C15 C 0.9388(4) 0.66552(14) 0.51250(15) 0.0364(6) Uani 1 1 d . . . . .
H15A H 1.037756 0.642967 0.517060 0.055 Uiso 1 1 calc GR . . . .
H15B H 0.892791 0.669948 0.555671 0.055 Uiso 1 1 calc GR . . . .
H15C H 0.956223 0.707737 0.493819 0.055 Uiso 1 1 calc GR . . . .
C16 C 0.4880(3) 0.63837(12) 0.41296(13) 0.0292(5) Uani 1 1 d . . . . .
C17 C 0.3544(3) 0.68664(14) 0.41313(16) 0.0361(6) Uani 1 1 d . . . . .
H17A H 0.389849 0.727240 0.395411 0.054 Uiso 1 1 calc GR . . . .
H17B H 0.320375 0.692855 0.458130 0.054 Uiso 1 1 calc GR . . . .
H17C H 0.267685 0.670581 0.385955 0.054 Uiso 1 1 calc GR . . . .
C18 C 0.4334(5) 0.57681(16) 0.4451(2) 0.0585(11) Uani 1 1 d . . . . .
H18A H 0.433168 0.582315 0.492763 0.088 Uiso 1 1 calc GR . . . .
H18B H 0.503600 0.542068 0.434033 0.088 Uiso 1 1 calc GR . . . .
H18C H 0.328337 0.566675 0.428973 0.088 Uiso 1 1 calc GR . . . .
C19 C 0.5316(4) 0.6254(2) 0.34219(17) 0.0565(11) Uani 1 1 d . . . . .
H19A H 0.439816 0.611000 0.317120 0.085 Uiso 1 1 calc GR . . . .
H19B H 0.611619 0.592424 0.341399 0.085 Uiso 1 1 calc GR . . . .
H19C H 0.571270 0.664482 0.322597 0.085 Uiso 1 1 calc GR . . . .
C20 C 0.6358(3) 0.81558(13) 0.69468(12) 0.0301(5) Uani 1 1 d . . . . .
C21 C 0.6221(4) 0.88270(16) 0.72433(15) 0.0410(7) Uani 1 1 d . . . . .
H21A H 0.519456 0.887843 0.743042 0.062 Uiso 1 1 calc GR . . . .
H21B H 0.636160 0.914548 0.689959 0.062 Uiso 1 1 calc GR . . . .
H21C H 0.701951 0.888347 0.758842 0.062 Uiso 1 1 calc GR . . . .
C22 C 0.5935(5) 0.76618(17) 0.74581(14) 0.0496(9) Uani 1 1 d . . . . .
H22A H 0.674949 0.764503 0.780108 0.074 Uiso 1 1 calc GR . . . .
H22B H 0.583367 0.724427 0.724867 0.074 Uiso 1 1 calc GR . . . .
H22C H 0.494965 0.777855 0.765329 0.074 Uiso 1 1 calc GR . . . .
C23 C 0.8034(4) 0.8040(2) 0.67366(17) 0.0490(9) Uani 1 1 d . . . . .
H23A H 0.874393 0.810497 0.711300 0.073 Uiso 1 1 calc GR . . . .
H23B H 0.828991 0.833818 0.638667 0.073 Uiso 1 1 calc GR . . . .
H23C H 0.813421 0.760342 0.657621 0.073 Uiso 1 1 calc GR . . . .
C24 C 0.3062(3) 0.81899(14) 0.62830(14) 0.0339(6) Uani 1 1 d . . . . .
C25 C 0.2655(4) 0.88670(16) 0.64880(18) 0.0461(8) Uani 1 1 d . . . . .
H25A H 0.315141 0.917030 0.619557 0.069 Uiso 1 1 calc GR . . . .
H25B H 0.302366 0.894056 0.693985 0.069 Uiso 1 1 calc GR . . . .
H25C H 0.152884 0.892427 0.645988 0.069 Uiso 1 1 calc GR . . . .
C26 C 0.2414(4) 0.77182(19) 0.6793(2) 0.0576(10) Uani 1 1 d . . . . .
H26A H 0.128664 0.768809 0.673407 0.086 Uiso 1 1 calc GR . . . .
H26B H 0.266999 0.787039 0.723633 0.086 Uiso 1 1 calc GR . . . .
H26C H 0.287748 0.729817 0.672954 0.086 Uiso 1 1 calc GR . . . .
C27 C 0.2319(4) 0.8064(2) 0.56103(19) 0.0563(11) Uani 1 1 d . . . . .
H27A H 0.119850 0.813226 0.562848 0.084 Uiso 1 1 calc GR . . . .
H27B H 0.252327 0.762411 0.548055 0.084 Uiso 1 1 calc GR . . . .
H27C H 0.275822 0.835459 0.528895 0.084 Uiso 1 1 calc GR . . . .
C28 C 0.5386(4) 0.66180(12) 0.60155(13) 0.0319(5) Uani 1 1 d . . . . .
C29 C 0.6326(4) 0.62869(13) 0.64513(14) 0.0373(6) Uani 1 1 d . . . . .
H29 H 0.741437 0.634487 0.649968 0.045 Uiso 1 1 calc R . . . .
C30 C 0.5447(4) 0.58451(12) 0.68202(14) 0.0365(6) Uani 1 1 d . . . . .
C31 C 0.5799(5) 0.54169(13) 0.73364(15) 0.0437(8) Uani 1 1 d . . . . .
H31 H 0.682869 0.536017 0.750122 0.052 Uiso 1 1 calc R . . . .
C32 C 0.4557(5) 0.50814(13) 0.75918(15) 0.0444(8) Uani 1 1 d . . . . .
H32 H 0.475365 0.479463 0.794373 0.053 Uiso 1 1 calc R . . . .
C33 C 0.3058(5) 0.51489(13) 0.73546(15) 0.0448(8) Uani 1 1 d . . . . .
H33 H 0.226171 0.490489 0.754539 0.054 Uiso 1 1 calc R . . . .
C34 C 0.2673(4) 0.55647(13) 0.68426(15) 0.0389(6) Uani 1 1 d . . . . .
C35 C 0.3934(4) 0.59057(12) 0.65891(14) 0.0375(7) Uani 1 1 d . . . . .
C36 C 0.1095(5) 0.56591(18) 0.65945(19) 0.0539(9) Uani 1 1 d . . . . .
H36A H 0.039142 0.538198 0.683248 0.081 Uiso 1 1 calc GR . . . .
H36B H 0.103622 0.555546 0.612632 0.081 Uiso 1 1 calc GR . . . .
H36C H 0.079468 0.610361 0.665762 0.081 Uiso 1 1 calc GR . . . .
N1 N 0.6400(2) 0.80294(8) 0.49449(9) 0.0200(3) Uani 1 1 d . . . . .
N2 N 0.7018(3) 0.73617(9) 0.40763(10) 0.0271(4) Uani 1 1 d . . . . .
N3 N 0.5703(3) 0.87441(10) 0.57705(10) 0.0289(4) Uani 1 1 d . . . . .
N4 N 0.3926(3) 0.63675(12) 0.61013(12) 0.0374(5) Uani 1 1 d . . . . .
H4 H 0.309351 0.648566 0.587515 0.045 Uiso 1 1 calc R . . . .
Ni1 Ni 0.58297(4) 0.73173(2) 0.54709(2) 0.01886(7) Uani 1 1 d . . . . .
P1 P 0.64949(7) 0.67775(3) 0.46029(3) 0.02084(11) Uani 1 1 d . . . . .
P2 P 0.51866(7) 0.80693(3) 0.61667(3) 0.02102(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.532(3) . ?
C1 N1 1.379(3) . ?
C1 N2 1.296(3) . ?
C2 C3 1.486(4) . ?
C2 C6 1.569(4) . ?
C2 C8 1.546(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.346(4) . ?
C4 C5 1.488(3) . ?
C4 C10 1.515(4) . ?
C5 N1 1.389(3) . ?
C5 N3 1.301(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.514(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.495(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.514(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.540(4) . ?
C12 C14 1.538(4) . ?
C12 C15 1.540(4) . ?
C12 P1 1.870(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 C17 1.537(4) . ?
C16 C18 1.532(4) . ?
C16 C19 1.526(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 C21 1.542(4) . ?
C20 C22 1.524(4) . ?
C20 C23 1.539(4) . ?
C20 P2 1.872(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 1.528(4) . ?
C24 C26 1.552(5) . ?
C24 C27 1.523(4) . ?
C24 P2 1.874(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 C29 1.378(4) . ?
C28 N4 1.381(4) . ?
C28 Ni1 1.889(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.427(4) . ?
C30 C31 1.413(4) . ?
C30 C35 1.383(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.396(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.377(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.396(4) . ?
C34 C35 1.413(4) . ?
C34 C36 1.455(5) . ?
C35 N4 1.391(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
N1 Ni1 1.9152(18) . ?
N2 P1 1.702(2) . ?
N3 P2 1.699(2) . ?
N4 H4 0.8800 . ?
Ni1 P1 2.1930(7) . ?
Ni1 P2 2.2068(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 121.4(2) . . ?
N2 C1 C2 117.0(2) . . ?
N2 C1 N1 121.5(2) . . ?
C1 C2 C6 108.3(2) . . ?
C1 C2 C8 109.6(2) . . ?
C3 C2 C1 112.4(2) . . ?
C3 C2 C6 109.1(2) . . ?
C3 C2 C8 109.6(2) . . ?
C8 C2 C6 107.8(2) . . ?
C2 C3 H3 117.6 . . ?
C4 C3 C2 124.8(2) . . ?
C4 C3 H3 117.6 . . ?
C3 C4 C5 118.1(2) . . ?
C3 C4 C10 124.0(3) . . ?
C5 C4 C10 117.8(2) . . ?
N1 C5 C4 120.6(2) . . ?
N3 C5 C4 117.8(2) . . ?
N3 C5 N1 121.6(2) . . ?
C2 C6 H6A 108.4 . . ?
C2 C6 H6B 108.4 . . ?
H6A C6 H6B 107.5 . . ?
C7 C6 C2 115.5(3) . . ?
C7 C6 H6A 108.4 . . ?
C7 C6 H6B 108.4 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 H8A 108.6 . . ?
C2 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 C2 114.6(3) . . ?
C9 C8 H8A 108.6 . . ?
C9 C8 H8B 108.6 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.0 . . ?
C4 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C11 C10 C4 112.8(3) . . ?
C11 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 P1 112.18(18) . . ?
C14 C12 C13 109.9(2) . . ?
C14 C12 C15 108.5(2) . . ?
C14 C12 P1 112.83(19) . . ?
C15 C12 C13 108.8(2) . . ?
C15 C12 P1 104.44(18) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 P1 104.83(17) . . ?
C18 C16 C17 108.6(3) . . ?
C18 C16 P1 112.8(2) . . ?
C19 C16 C17 108.9(3) . . ?
C19 C16 C18 109.9(3) . . ?
C19 C16 P1 111.7(2) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 P2 112.2(2) . . ?
C22 C20 C21 109.5(2) . . ?
C22 C20 C23 109.1(3) . . ?
C22 C20 P2 112.5(2) . . ?
C23 C20 C21 109.7(3) . . ?
C23 C20 P2 103.81(18) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C26 108.9(3) . . ?
C25 C24 P2 113.2(2) . . ?
C26 C24 P2 111.7(2) . . ?
C27 C24 C25 108.3(3) . . ?
C27 C24 C26 110.0(3) . . ?
C27 C24 P2 104.7(2) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 N4 104.5(2) . . ?
C29 C28 Ni1 130.4(2) . . ?
N4 C28 Ni1 124.9(2) . . ?
C28 C29 H29 124.5 . . ?
C28 C29 C30 110.9(3) . . ?
C30 C29 H29 124.5 . . ?
C31 C30 C29 134.5(3) . . ?
C35 C30 C29 105.7(3) . . ?
C35 C30 C31 119.7(3) . . ?
C30 C31 H31 121.7 . . ?
C32 C31 C30 116.6(4) . . ?
C32 C31 H31 121.7 . . ?
C31 C32 H32 118.6 . . ?
C33 C32 C31 122.7(3) . . ?
C33 C32 H32 118.6 . . ?
C32 C33 H33 119.0 . . ?
C32 C33 C34 122.1(3) . . ?
C34 C33 H33 119.0 . . ?
C33 C34 C35 114.9(3) . . ?
C33 C34 C36 123.3(3) . . ?
C35 C34 C36 121.8(3) . . ?
C30 C35 C34 123.9(3) . . ?
C30 C35 N4 107.2(3) . . ?
N4 C35 C34 128.8(3) . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C1 N1 C5 120.99(19) . . ?
C1 N1 Ni1 119.50(15) . . ?
C5 N1 Ni1 119.51(15) . . ?
C1 N2 P1 113.69(16) . . ?
C5 N3 P2 113.43(17) . . ?
C28 N4 C35 111.7(3) . . ?
C28 N4 H4 124.2 . . ?
C35 N4 H4 124.2 . . ?
C28 Ni1 N1 176.54(12) . . ?
C28 Ni1 P1 97.65(8) . . ?
C28 Ni1 P2 96.99(8) . . ?
N1 Ni1 P1 82.89(6) . . ?
N1 Ni1 P2 82.65(6) . . ?
P1 Ni1 P2 165.15(3) . . ?
C12 P1 Ni1 117.84(8) . . ?
C16 P1 C12 112.93(11) . . ?
C16 P1 Ni1 116.06(9) . . ?
N2 P1 C12 102.75(12) . . ?
N2 P1 C16 101.58(12) . . ?
N2 P1 Ni1 102.42(7) . . ?
C20 P2 C24 112.86(13) . . ?
C20 P2 Ni1 118.51(9) . . ?
C24 P2 Ni1 116.25(9) . . ?
N3 P2 C20 100.40(12) . . ?
N3 P2 C24 102.53(13) . . ?
N3 P2 Ni1 102.69(8) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
