# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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-57_a
_database_code_depnum_ccdc_archive 'CCDC 1817531'
_audit_update_record             
;
2018-09-11 deposited with the CCDC.
2018-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H53 N3 Ni O P2'
_chemical_formula_weight         556.37

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   18.929(7)
_cell_length_b                   10.157(3)
_cell_length_c                   16.116(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.702(13)
_cell_angle_gamma                90
_cell_volume                     3092.0(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9924
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      29.45

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_F_000             1208
_exptl_transmission_factor_min   0.852
_exptl_transmission_factor_max   0.876
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.754
_shelx_estimated_absorpt_T_min   0.852
_shelx_estimated_absorpt_T_max   0.876
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65694
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_av_R_equivalents  0.0760
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.277
_diffrn_reflns_theta_max         29.662
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8697
_reflns_number_gt                6449
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.2000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8697
_refine_ls_number_parameters     346
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1636
_refine_ls_wR_factor_gt          0.1466
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.063
_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_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 0.68356(12) 0.62288(19) 0.36263(14) 0.0276(4) Uani 1 1 d . . . . .
C2 C 0.67746(13) 0.7671(2) 0.36909(15) 0.0327(5) Uani 1 1 d . . . . .
C3 C 0.73058(14) 0.8421(2) 0.34570(18) 0.0426(6) Uani 1 1 d . . . . .
H3 H 0.7254 0.9349 0.3495 0.051 Uiso 1 1 calc R U . . .
C4 C 0.79713(15) 0.7909(2) 0.3142(2) 0.0504(7) Uani 1 1 d . . . . .
C5 C 0.80000(12) 0.6409(2) 0.31168(16) 0.0334(5) Uani 1 1 d . . . . .
C6 C 0.85981(19) 0.8410(4) 0.3692(4) 0.0982(18) Uani 1 1 d . . . . .
H6A H 0.9040 0.8084 0.3468 0.118 Uiso 1 1 calc R U . . .
H6B H 0.8606 0.9384 0.3665 0.118 Uiso 1 1 calc R U . . .
C7 C 0.8588(3) 0.8005(5) 0.4577(4) 0.135(3) Uani 1 1 d . . . . .
H7A H 0.8202 0.8460 0.4835 0.202 Uiso 1 1 calc R U . . .
H7B H 0.9040 0.8235 0.4872 0.202 Uiso 1 1 calc R U . . .
H7C H 0.8515 0.7051 0.4608 0.202 Uiso 1 1 calc R U . . .
C8 C 0.8024(3) 0.8430(3) 0.2224(3) 0.0944(16) Uani 1 1 d . . . . .
H8A H 0.8077 0.9400 0.2240 0.113 Uiso 1 1 calc R U . . .
H8B H 0.8456 0.8060 0.1998 0.113 Uiso 1 1 calc R U . . .
C9 C 0.7401(3) 0.8089(6) 0.1649(3) 0.125(2) Uani 1 1 d . . . . .
H9A H 0.7344 0.7130 0.1628 0.187 Uiso 1 1 calc R U . . .
H9B H 0.7477 0.8422 0.1091 0.187 Uiso 1 1 calc R U . . .
H9C H 0.6974 0.8491 0.1851 0.187 Uiso 1 1 calc R U . . .
C10 C 0.61172(13) 0.8236(2) 0.40276(18) 0.0425(6) Uani 1 1 d . . . . .
H10A H 0.5701 0.7725 0.3805 0.051 Uiso 1 1 calc R U . . .
H10B H 0.6057 0.9156 0.3832 0.051 Uiso 1 1 calc R U . . .
C11 C 0.61407(18) 0.8216(3) 0.4963(2) 0.0571(8) Uani 1 1 d . . . . .
H11A H 0.6128 0.7303 0.5158 0.086 Uiso 1 1 calc R U . . .
H11B H 0.5732 0.8695 0.5153 0.086 Uiso 1 1 calc R U . . .
H11C H 0.6578 0.8638 0.5188 0.086 Uiso 1 1 calc R U . . .
C12 C 0.63543(12) 0.3236(2) 0.47887(14) 0.0309(5) Uani 1 1 d . . . . .
C13 C 0.70284(16) 0.3705(3) 0.52727(18) 0.0486(7) Uani 1 1 d . . . . .
H13A H 0.7064 0.4666 0.5231 0.073 Uiso 1 1 calc R U . . .
H13B H 0.7441 0.3299 0.5039 0.073 Uiso 1 1 calc R U . . .
H13C H 0.7013 0.3452 0.5858 0.073 Uiso 1 1 calc R U . . .
C14 C 0.57192(15) 0.3799(3) 0.52102(17) 0.0443(6) Uani 1 1 d . . . . .
H14A H 0.5746 0.3536 0.5796 0.066 Uiso 1 1 calc R U . . .
H14B H 0.5280 0.3460 0.4933 0.066 Uiso 1 1 calc R U . . .
H14C H 0.5724 0.4762 0.5171 0.066 Uiso 1 1 calc R U . . .
C15 C 0.63294(17) 0.1732(2) 0.47908(17) 0.0490(7) Uani 1 1 d . . . . .
H15A H 0.6715 0.1386 0.4476 0.073 Uiso 1 1 calc R U . . .
H15B H 0.5874 0.1435 0.4533 0.073 Uiso 1 1 calc R U . . .
H15C H 0.6383 0.1411 0.5365 0.073 Uiso 1 1 calc R U . . .
C16 C 0.49743(14) 0.3667(3) 0.32467(18) 0.0452(6) Uani 1 1 d . . . . .
H16A H 0.4623 0.3571 0.2777 0.068 Uiso 1 1 calc R U . . .
H16B H 0.4959 0.4567 0.3463 0.068 Uiso 1 1 calc R U . . .
H16C H 0.4868 0.3044 0.3686 0.068 Uiso 1 1 calc R U . . .
C17 C 0.57103(12) 0.3383(2) 0.29583(14) 0.0310(4) Uani 1 1 d . . . . .
C18 C 0.57830(17) 0.1935(3) 0.27217(19) 0.0530(7) Uani 1 1 d . . . . .
H18A H 0.5665 0.1379 0.3190 0.079 Uiso 1 1 calc R U . . .
H18B H 0.6271 0.1759 0.2585 0.079 Uiso 1 1 calc R U . . .
H18C H 0.5460 0.1738 0.2238 0.079 Uiso 1 1 calc R U . . .
C19 C 0.58266(15) 0.4214(3) 0.21851(15) 0.0430(6) Uani 1 1 d . . . . .
H19A H 0.5473 0.3975 0.1739 0.065 Uiso 1 1 calc R U . . .
H19B H 0.6302 0.4048 0.2002 0.065 Uiso 1 1 calc R U . . .
H19C H 0.5779 0.5149 0.2320 0.065 Uiso 1 1 calc R U . . .
C20 C 0.93205(14) 0.3728(3) 0.35642(18) 0.0436(6) Uani 1 1 d . . . . .
C21 C 0.91214(19) 0.4121(4) 0.44173(19) 0.0698(10) Uani 1 1 d . . . . .
H21A H 0.9492 0.3836 0.4831 0.105 Uiso 1 1 calc R U . . .
H21B H 0.8672 0.3702 0.4534 0.105 Uiso 1 1 calc R U . . .
H21C H 0.9070 0.5080 0.4443 0.105 Uiso 1 1 calc R U . . .
C24 C 0.93255(18) 0.4428(5) 0.1410(2) 0.0820(12) Uani 1 1 d . . . . .
H24A H 0.9753 0.3995 0.1653 0.123 Uiso 1 1 calc R U . . .
H24B H 0.9338 0.5364 0.1557 0.123 Uiso 1 1 calc R U . . .
H24C H 0.9305 0.4334 0.0804 0.123 Uiso 1 1 calc R U . . .
C25 C 0.86744(14) 0.3791(2) 0.17479(16) 0.0400(6) Uani 1 1 d . . . . .
C26 C 0.80245(16) 0.4346(3) 0.12610(19) 0.0557(7) Uani 1 1 d . . . . .
H26A H 0.8042 0.4115 0.0672 0.084 Uiso 1 1 calc R U . . .
H26B H 0.8018 0.5306 0.1320 0.084 Uiso 1 1 calc R U . . .
H26C H 0.7596 0.3975 0.1478 0.084 Uiso 1 1 calc R U . . .
C27 C 0.8664(2) 0.2295(3) 0.1629(2) 0.0797(12) Uani 1 1 d . . . . .
H27A H 0.8633 0.2090 0.1034 0.120 Uiso 1 1 calc R U . . .
H27B H 0.8254 0.1923 0.1887 0.120 Uiso 1 1 calc R U . . .
H27C H 0.9100 0.1916 0.1891 0.120 Uiso 1 1 calc R U . . .
C22A C 0.9963(3) 0.4746(6) 0.3421(4) 0.0481(14) Uani 0.55 1 d . . P . .
H22A H 1.0373 0.4517 0.3795 0.072 Uiso 0.55 1 calc R U P . .
H22B H 0.9810 0.5645 0.3539 0.072 Uiso 0.55 1 calc R U P . .
H22C H 1.0092 0.4690 0.2843 0.072 Uiso 0.55 1 calc R U P . .
C23A C 0.9584(3) 0.2379(6) 0.3415(4) 0.0560(14) Uani 0.55 1 d . . P . .
H23A H 0.9799 0.2351 0.2878 0.084 Uiso 0.55 1 calc R U P . .
H23B H 0.9189 0.1756 0.3410 0.084 Uiso 0.55 1 calc R U P . .
H23C H 0.9940 0.2140 0.3858 0.084 Uiso 0.55 1 calc R U P . .
C22B C 1.0017(4) 0.3979(9) 0.3353(6) 0.062(2) Uani 0.45 1 d . . P . .
H22D H 1.0345 0.3814 0.3837 0.093 Uiso 0.45 1 calc R U P . .
H22E H 1.0057 0.4900 0.3180 0.093 Uiso 0.45 1 calc R U P . .
H22F H 1.0133 0.3400 0.2896 0.093 Uiso 0.45 1 calc R U P . .
C23B C 0.9230(4) 0.2146(7) 0.3762(5) 0.0569(18) Uani 0.45 1 d . . P . .
H23D H 0.9315 0.1635 0.3262 0.085 Uiso 0.45 1 calc R U P . .
H23E H 0.8749 0.1976 0.3927 0.085 Uiso 0.45 1 calc R U P . .
H23F H 0.9573 0.1887 0.4214 0.085 Uiso 0.45 1 calc R U P . .
H100 H 0.7542(11) 0.1596(19) 0.2759(7) 0.008(5) Uiso 1 1 d D . . . .
N1 N 0.74419(9) 0.56550(18) 0.33472(11) 0.0282(4) Uani 1 1 d . . . . .
N2 N 0.85744(10) 0.5882(2) 0.28636(14) 0.0367(5) Uani 1 1 d . . . . .
N3 N 0.63011(9) 0.55175(16) 0.38385(12) 0.0283(4) Uani 1 1 d . . . . .
Ni1 Ni 0.75043(2) 0.37858(2) 0.32819(2) 0.02711(10) Uani 1 1 d . . . . .
O1 O 0.75692(11) 0.18904(19) 0.32601(15) 0.0578(6) Uani 1 1 d D . . . .
P1 P 0.85498(3) 0.42149(6) 0.28504(4) 0.02963(14) Uani 1 1 d . . . . .
P2 P 0.64402(3) 0.38801(5) 0.37207(4) 0.02497(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 N3 1.307(3) . ?
C1 N1 1.388(3) . ?
C1 C2 1.474(3) . ?
C2 C3 1.335(3) . ?
C2 C10 1.503(3) . ?
C3 C4 1.483(4) . ?
C3 H3 0.9500 . ?
C4 C6 1.523(5) . ?
C4 C5 1.525(3) . ?
C4 C8 1.580(5) . ?
C5 N2 1.301(3) . ?
C5 N1 1.375(3) . ?
C6 C7 1.485(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.493(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.506(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.528(4) . ?
C12 C15 1.529(3) . ?
C12 C14 1.529(3) . ?
C12 P2 1.858(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 C17 1.524(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.528(3) . ?
C17 C19 1.532(3) . ?
C17 P2 1.859(2) . ?
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 C22B 1.405(9) . ?
C20 C23A 1.483(6) . ?
C20 C21 1.503(4) . ?
C20 C22A 1.624(6) . ?
C20 C23B 1.649(8) . ?
C20 P1 1.865(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C24 C25 1.523(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.524(4) . ?
C25 C27 1.531(4) . ?
C25 P1 1.858(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
N1 Ni1 1.9056(19) . ?
N2 P1 1.694(2) . ?
N3 P2 1.6964(18) . ?
Ni1 O1 1.930(2) . ?
Ni1 P2 2.1795(9) . ?
Ni1 P1 2.1835(9) . ?
O1 H100 0.860(9) . ?

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
N3 C1 N1 121.55(18) . . ?
N3 C1 C2 117.8(2) . . ?
N1 C1 C2 120.7(2) . . ?
C3 C2 C1 118.9(2) . . ?
C3 C2 C10 122.7(2) . . ?
C1 C2 C10 118.4(2) . . ?
C2 C3 C4 124.7(2) . . ?
C2 C3 H3 117.7 . . ?
C4 C3 H3 117.7 . . ?
C3 C4 C6 109.3(3) . . ?
C3 C4 C5 113.1(2) . . ?
C6 C4 C5 108.8(3) . . ?
C3 C4 C8 108.1(3) . . ?
C6 C4 C8 109.8(3) . . ?
C5 C4 C8 107.8(2) . . ?
N2 C5 N1 121.8(2) . . ?
N2 C5 C4 116.8(2) . . ?
N1 C5 C4 121.3(2) . . ?
C7 C6 C4 114.1(3) . . ?
C7 C6 H6A 108.7 . . ?
C4 C6 H6A 108.7 . . ?
C7 C6 H6B 108.7 . . ?
C4 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C4 114.1(3) . . ?
C9 C8 H8A 108.7 . . ?
C4 C8 H8A 108.7 . . ?
C9 C8 H8B 108.7 . . ?
C4 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 . . ?
C2 C10 C11 112.6(2) . . ?
C2 C10 H10A 109.1 . . ?
C11 C10 H10A 109.1 . . ?
C2 C10 H10B 109.1 . . ?
C11 C10 H10B 109.1 . . ?
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 . . ?
C13 C12 C15 109.6(2) . . ?
C13 C12 C14 108.1(2) . . ?
C15 C12 C14 110.3(2) . . ?
C13 C12 P2 104.06(17) . . ?
C15 C12 P2 111.00(16) . . ?
C14 C12 P2 113.47(16) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C16 C17 C18 110.9(2) . . ?
C16 C17 C19 109.0(2) . . ?
C18 C17 C19 107.9(2) . . ?
C16 C17 P2 113.71(16) . . ?
C18 C17 P2 110.58(17) . . ?
C19 C17 P2 104.38(15) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22B C20 C23A 78.3(5) . . ?
C22B C20 C21 117.9(5) . . ?
C23A C20 C21 120.0(4) . . ?
C22B C20 C22A 29.3(4) . . ?
C23A C20 C22A 107.6(4) . . ?
C21 C20 C22A 101.3(3) . . ?
C22B C20 C23B 109.5(5) . . ?
C23A C20 C23B 34.1(3) . . ?
C21 C20 C23B 92.7(4) . . ?
C22A C20 C23B 137.4(4) . . ?
C22B C20 P1 120.7(4) . . ?
C23A C20 P1 113.8(3) . . ?
C21 C20 P1 105.2(2) . . ?
C22A C20 P1 107.8(3) . . ?
C23B C20 P1 106.9(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 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C24 C25 C26 107.7(3) . . ?
C24 C25 C27 112.3(3) . . ?
C26 C25 C27 107.4(2) . . ?
C24 C25 P1 113.5(2) . . ?
C26 C25 P1 104.98(18) . . ?
C27 C25 P1 110.4(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C20 C22A H22A 109.5 . . ?
C20 C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C20 C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C20 C23A H23A 109.5 . . ?
C20 C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C20 C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C20 C22B H22D 109.5 . . ?
C20 C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C20 C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C20 C23B H23D 109.5 . . ?
C20 C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C20 C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C5 N1 C1 121.30(18) . . ?
C5 N1 Ni1 119.24(15) . . ?
C1 N1 Ni1 119.46(14) . . ?
C5 N2 P1 113.11(16) . . ?
C1 N3 P2 112.61(15) . . ?
N1 Ni1 O1 177.88(9) . . ?
N1 Ni1 P2 82.90(5) . . ?
O1 Ni1 P2 96.37(6) . . ?
N1 Ni1 P1 83.07(5) . . ?
O1 Ni1 P1 97.66(6) . . ?
P2 Ni1 P1 165.97(3) . . ?
Ni1 O1 H100 111.3(14) . . ?
N2 P1 C25 103.81(11) . . ?
N2 P1 C20 103.73(11) . . ?
C25 P1 C20 112.70(12) . . ?
N2 P1 Ni1 102.73(7) . . ?
C25 P1 Ni1 115.59(9) . . ?
C20 P1 Ni1 116.07(10) . . ?
N3 P2 C12 102.58(10) . . ?
N3 P2 C17 103.07(10) . . ?
C12 P2 C17 114.27(10) . . ?
N3 P2 Ni1 103.46(7) . . ?
C12 P2 Ni1 115.03(8) . . ?
C17 P2 Ni1 115.89(8) . . ?

_refine_diff_density_max         0.532
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.064

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

data_ycg-101_a
_database_code_depnum_ccdc_archive 'CCDC 1817553'
_audit_update_record             
;
2018-09-11 deposited with the CCDC.
2018-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H56 N4 Ni O P2'
_chemical_formula_weight         597.42

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

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

_cell_length_a                   11.7380(11)
_cell_length_b                   15.611(2)
_cell_length_c                   18.0809(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3313.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    116(2)
_cell_measurement_reflns_used    7634
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      26.94

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_F_000             1296
_exptl_transmission_factor_min   0.871
_exptl_transmission_factor_max   0.901
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.709
_shelx_estimated_absorpt_T_min   0.871
_shelx_estimated_absorpt_T_max   0.901
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      116(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64229
_diffrn_reflns_av_unetI/netI     0.1070
_diffrn_reflns_av_R_equivalents  0.1340
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.069
_diffrn_reflns_theta_max         33.167
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12629
_reflns_number_gt                8607
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.823
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.999

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0116(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 2873 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.012(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12629
_refine_ls_number_parameters     351
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0557
_refine_ls_wR_factor_ref         0.1700
_refine_ls_wR_factor_gt          0.1311
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_restrained_S_all      0.918
_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_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 0.7028(3) 0.4540(3) 0.6227(2) 0.0192(8) Uani 1 1 d . . . . .
C2 C 0.7352(4) 0.5040(3) 0.5534(2) 0.0211(8) Uani 1 1 d . . . . .
C3 C 0.8605(4) 0.5195(3) 0.5486(3) 0.0239(9) Uani 1 1 d . . . . .
H3 H 0.8870 0.5625 0.5157 0.029 Uiso 1 1 calc R U . . .
C4 C 0.9369(4) 0.4763(3) 0.5879(2) 0.0223(8) Uani 1 1 d . . . . .
C5 C 0.8977(4) 0.4129(3) 0.6431(2) 0.0197(8) Uani 1 1 d . . . . .
C6 C 0.6693(4) 0.5887(3) 0.5489(3) 0.0250(9) Uani 1 1 d . . . . .
H6A H 0.6861 0.6164 0.5008 0.030 Uiso 1 1 calc R U . . .
H6B H 0.5867 0.5761 0.5502 0.030 Uiso 1 1 calc R U . . .
C7 C 0.6970(5) 0.6508(3) 0.6102(3) 0.0315(11) Uani 1 1 d . . . . .
H7A H 0.6763 0.6254 0.6579 0.047 Uiso 1 1 calc R U . . .
H7B H 0.6540 0.7039 0.6029 0.047 Uiso 1 1 calc R U . . .
H7C H 0.7788 0.6635 0.6097 0.047 Uiso 1 1 calc R U . . .
C8 C 0.6999(4) 0.4475(4) 0.4858(3) 0.0263(10) Uani 1 1 d . . . . .
H8A H 0.6163 0.4390 0.4874 0.032 Uiso 1 1 calc R U . . .
H8B H 0.7176 0.4794 0.4399 0.032 Uiso 1 1 calc R U . . .
C9 C 0.7571(5) 0.3599(4) 0.4816(3) 0.0328(11) Uani 1 1 d . . . . .
H9A H 0.8401 0.3671 0.4815 0.049 Uiso 1 1 calc R U . . .
H9B H 0.7335 0.3307 0.4362 0.049 Uiso 1 1 calc R U . . .
H9C H 0.7346 0.3255 0.5246 0.049 Uiso 1 1 calc R U . . .
C10 C 1.0639(4) 0.4867(4) 0.5759(3) 0.0290(10) Uani 1 1 d . . . . .
H10A H 1.1036 0.4830 0.6241 0.035 Uiso 1 1 calc R U . . .
H10B H 1.0791 0.5440 0.5547 0.035 Uiso 1 1 calc R U . . .
C11 C 1.1113(4) 0.4183(4) 0.5239(3) 0.0354(12) Uani 1 1 d . . . . .
H11A H 1.1057 0.3620 0.5477 0.053 Uiso 1 1 calc R U . . .
H11B H 1.1913 0.4309 0.5130 0.053 Uiso 1 1 calc R U . . .
H11C H 1.0674 0.4180 0.4779 0.053 Uiso 1 1 calc R U . . .
C12 C 0.4583(4) 0.3146(3) 0.6712(3) 0.0245(9) Uani 1 1 d . . . . .
C13 C 0.5248(5) 0.2665(4) 0.6102(3) 0.0366(13) Uani 1 1 d . . . . .
H13A H 0.4762 0.2219 0.5888 0.055 Uiso 1 1 calc R U . . .
H13B H 0.5930 0.2401 0.6317 0.055 Uiso 1 1 calc R U . . .
H13C H 0.5475 0.3070 0.5715 0.055 Uiso 1 1 calc R U . . .
C14 C 0.4162(4) 0.2482(3) 0.7271(3) 0.0324(11) Uani 1 1 d . . . . .
H14A H 0.3730 0.2770 0.7663 0.049 Uiso 1 1 calc R U . . .
H14B H 0.4816 0.2184 0.7488 0.049 Uiso 1 1 calc R U . . .
H14C H 0.3669 0.2067 0.7020 0.049 Uiso 1 1 calc R U . . .
C15 C 0.3572(4) 0.3614(4) 0.6368(3) 0.0349(12) Uani 1 1 d . . . . .
H15A H 0.3850 0.4068 0.6041 0.052 Uiso 1 1 calc R U . . .
H15B H 0.3104 0.3866 0.6761 0.052 Uiso 1 1 calc R U . . .
H15C H 0.3112 0.3208 0.6082 0.052 Uiso 1 1 calc R U . . .
C16 C 0.5027(4) 0.4630(3) 0.7821(3) 0.0270(10) Uani 1 1 d . . . . .
C17 C 0.6070(4) 0.5071(3) 0.8168(3) 0.0298(10) Uani 1 1 d . . . . .
H17A H 0.6549 0.5313 0.7777 0.045 Uiso 1 1 calc R U . . .
H17B H 0.6511 0.4650 0.8451 0.045 Uiso 1 1 calc R U . . .
H17C H 0.5816 0.5530 0.8499 0.045 Uiso 1 1 calc R U . . .
C18 C 0.4368(5) 0.4167(4) 0.8436(3) 0.0359(12) Uani 1 1 d . . . . .
H18A H 0.4243 0.4562 0.8850 0.054 Uiso 1 1 calc R U . . .
H18B H 0.4809 0.3673 0.8607 0.054 Uiso 1 1 calc R U . . .
H18C H 0.3632 0.3973 0.8244 0.054 Uiso 1 1 calc R U . . .
C19 C 0.4284(5) 0.5313(4) 0.7453(3) 0.0373(12) Uani 1 1 d . . . . .
H19A H 0.4002 0.5712 0.7829 0.056 Uiso 1 1 calc R U . . .
H19B H 0.3637 0.5037 0.7206 0.056 Uiso 1 1 calc R U . . .
H19C H 0.4736 0.5627 0.7087 0.056 Uiso 1 1 calc R U . . .
C20 C 0.9550(4) 0.1880(3) 0.6965(3) 0.0282(10) Uani 1 1 d . . . . .
C21 C 0.9140(6) 0.1893(4) 0.6159(3) 0.0462(16) Uani 1 1 d . . . . .
H21A H 0.9484 0.2381 0.5901 0.069 Uiso 1 1 calc R U . . .
H21B H 0.8308 0.1948 0.6148 0.069 Uiso 1 1 calc R U . . .
H21C H 0.9366 0.1360 0.5914 0.069 Uiso 1 1 calc R U . . .
C22 C 1.0842(4) 0.1719(4) 0.6978(3) 0.0388(12) Uani 1 1 d . . . . .
H22A H 1.1020 0.1212 0.6679 0.058 Uiso 1 1 calc R U . . .
H22B H 1.1091 0.1624 0.7488 0.058 Uiso 1 1 calc R U . . .
H22C H 1.1239 0.2218 0.6774 0.058 Uiso 1 1 calc R U . . .
C23 C 0.8937(5) 0.1155(4) 0.7374(4) 0.0426(13) Uani 1 1 d . . . . .
H23A H 0.9181 0.0602 0.7172 0.064 Uiso 1 1 calc R U . . .
H23B H 0.8112 0.1217 0.7310 0.064 Uiso 1 1 calc R U . . .
H23C H 0.9124 0.1181 0.7902 0.064 Uiso 1 1 calc R U . . .
C24 C 0.9913(4) 0.3212(3) 0.8229(2) 0.0235(9) Uani 1 1 d . . . . .
C25 C 1.1190(4) 0.3394(4) 0.8113(3) 0.0307(11) Uani 1 1 d . . . . .
H25A H 1.1283 0.3822 0.7721 0.046 Uiso 1 1 calc R U . . .
H25B H 1.1578 0.2864 0.7969 0.046 Uiso 1 1 calc R U . . .
H25C H 1.1521 0.3611 0.8573 0.046 Uiso 1 1 calc R U . . .
C26 C 0.9763(4) 0.2510(4) 0.8818(3) 0.0314(11) Uani 1 1 d . . . . .
H26A H 1.0114 0.2697 0.9283 0.047 Uiso 1 1 calc R U . . .
H26B H 1.0132 0.1982 0.8649 0.047 Uiso 1 1 calc R U . . .
H26C H 0.8950 0.2404 0.8897 0.047 Uiso 1 1 calc R U . . .
C27 C 0.9341(4) 0.4038(3) 0.8501(3) 0.0282(10) Uani 1 1 d . . . . .
H27A H 0.8538 0.3924 0.8613 0.042 Uiso 1 1 calc R U . . .
H27B H 0.9391 0.4477 0.8114 0.042 Uiso 1 1 calc R U . . .
H27C H 0.9728 0.4242 0.8948 0.042 Uiso 1 1 calc R U . . .
C28 C 0.6711(4) 0.2585(4) 0.8775(3) 0.0248(9) Uani 1 1 d . . . . .
C29 C 0.6461(5) 0.1798(5) 0.9239(3) 0.0413(14) Uani 1 1 d . . . . .
H29A H 0.6870 0.1839 0.9710 0.062 Uiso 1 1 calc R U . . .
H29B H 0.6711 0.1284 0.8973 0.062 Uiso 1 1 calc R U . . .
H29C H 0.5640 0.1762 0.9333 0.062 Uiso 1 1 calc R U . . .
N1 N 0.7830(3) 0.4067(2) 0.66092(19) 0.0182(7) Uani 1 1 d . . . . .
N2 N 0.5958(3) 0.4534(3) 0.6407(2) 0.0227(8) Uani 1 1 d . . . . .
N3 N 0.9734(3) 0.3644(3) 0.6748(2) 0.0234(8) Uani 1 1 d . . . . .
N4 N 0.6894(3) 0.2474(3) 0.8062(2) 0.0216(7) Uani 1 1 d . . . . .
H4 H 0.6795 0.1950 0.7894 0.026 Uiso 1 1 calc R U . . .
Ni1 Ni 0.73396(4) 0.32920(4) 0.73583(3) 0.01773(13) Uani 1 1 d . . . . .
O1 O 0.6740(3) 0.3296(3) 0.9083(2) 0.0379(9) Uani 1 1 d . . . . .
P1 P 0.56539(9) 0.38786(8) 0.71312(6) 0.0190(2) Uani 1 1 d . . . . .
P2 P 0.91529(9) 0.29433(7) 0.73572(7) 0.0198(2) 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 1.298(5) . ?
C1 N1 1.382(6) . ?
C1 C2 1.526(6) . ?
C2 C3 1.492(7) . ?
C2 C6 1.534(7) . ?
C2 C8 1.563(6) . ?
C3 C4 1.328(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.478(6) . ?
C4 C10 1.516(7) . ?
C5 N3 1.299(6) . ?
C5 N1 1.388(6) . ?
C6 C7 1.509(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.527(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.526(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C15 1.526(7) . ?
C12 C14 1.531(7) . ?
C12 C13 1.546(7) . ?
C12 P1 1.860(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C19 1.530(7) . ?
C16 C18 1.535(7) . ?
C16 C17 1.539(7) . ?
C16 P1 1.863(5) . ?
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 1.531(8) . ?
C20 C21 1.534(8) . ?
C20 C22 1.538(7) . ?
C20 P2 1.865(5) . ?
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 C27 1.536(7) . ?
C24 C26 1.537(7) . ?
C24 C25 1.540(6) . ?
C24 P2 1.860(4) . ?
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 O1 1.242(7) . ?
C28 N4 1.318(6) . ?
C28 C29 1.517(8) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
N1 Ni1 1.905(4) . ?
N2 P1 1.699(4) . ?
N3 P2 1.696(4) . ?
N4 Ni1 1.876(4) . ?
N4 H4 0.8800 . ?
Ni1 P2 2.1970(12) . ?
Ni1 P1 2.2186(12) . ?

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(4) . . ?
N2 C1 C2 116.9(4) . . ?
N1 C1 C2 120.9(4) . . ?
C3 C2 C1 112.1(4) . . ?
C3 C2 C6 110.8(4) . . ?
C1 C2 C6 111.0(4) . . ?
C3 C2 C8 108.0(4) . . ?
C1 C2 C8 106.7(4) . . ?
C6 C2 C8 108.1(4) . . ?
C4 C3 C2 123.5(4) . . ?
C4 C3 H3 118.2 . . ?
C2 C3 H3 118.2 . . ?
C3 C4 C5 119.4(4) . . ?
C3 C4 C10 122.2(4) . . ?
C5 C4 C10 118.3(4) . . ?
N3 C5 N1 121.3(4) . . ?
N3 C5 C4 118.4(4) . . ?
N1 C5 C4 120.3(4) . . ?
C7 C6 C2 114.0(4) . . ?
C7 C6 H6A 108.8 . . ?
C2 C6 H6A 108.8 . . ?
C7 C6 H6B 108.8 . . ?
C2 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
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 115.3(4) . . ?
C9 C8 H8A 108.4 . . ?
C2 C8 H8A 108.4 . . ?
C9 C8 H8B 108.4 . . ?
C2 C8 H8B 108.4 . . ?
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 . . ?
C4 C10 C11 111.9(4) . . ?
C4 C10 H10A 109.2 . . ?
C11 C10 H10A 109.2 . . ?
C4 C10 H10B 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
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 110.0(4) . . ?
C15 C12 C13 109.6(4) . . ?
C14 C12 C13 107.7(4) . . ?
C15 C12 P1 113.4(4) . . ?
C14 C12 P1 111.5(3) . . ?
C13 C12 P1 104.4(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 C18 110.8(4) . . ?
C19 C16 C17 108.7(4) . . ?
C18 C16 C17 108.3(4) . . ?
C19 C16 P1 111.9(4) . . ?
C18 C16 P1 112.8(4) . . ?
C17 C16 P1 103.9(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 . . ?
C23 C20 C21 108.8(5) . . ?
C23 C20 C22 109.6(5) . . ?
C21 C20 C22 109.0(4) . . ?
C23 C20 P2 110.9(3) . . ?
C21 C20 P2 105.7(4) . . ?
C22 C20 P2 112.7(4) . . ?
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 . . ?
C27 C24 C26 109.1(4) . . ?
C27 C24 C25 108.3(4) . . ?
C26 C24 C25 109.7(4) . . ?
C27 C24 P2 104.5(3) . . ?
C26 C24 P2 111.8(4) . . ?
C25 C24 P2 113.1(3) . . ?
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 . . ?
O1 C28 N4 123.4(5) . . ?
O1 C28 C29 118.7(5) . . ?
N4 C28 C29 117.8(5) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C1 N1 C5 120.5(4) . . ?
C1 N1 Ni1 119.2(3) . . ?
C5 N1 Ni1 120.2(3) . . ?
C1 N2 P1 113.6(3) . . ?
C5 N3 P2 112.8(3) . . ?
C28 N4 Ni1 128.3(4) . . ?
C28 N4 H4 115.9 . . ?
Ni1 N4 H4 115.9 . . ?
N4 Ni1 N1 176.50(18) . . ?
N4 Ni1 P2 95.86(12) . . ?
N1 Ni1 P2 82.17(11) . . ?
N4 Ni1 P1 99.07(12) . . ?
N1 Ni1 P1 82.88(11) . . ?
P2 Ni1 P1 165.04(5) . . ?
N2 P1 C12 101.4(2) . . ?
N2 P1 C16 102.7(2) . . ?
C12 P1 C16 113.1(2) . . ?
N2 P1 Ni1 101.77(14) . . ?
C12 P1 Ni1 115.11(16) . . ?
C16 P1 Ni1 119.23(16) . . ?
N3 P2 C24 102.3(2) . . ?
N3 P2 C20 103.1(2) . . ?
C24 P2 C20 113.8(2) . . ?
N3 P2 Ni1 103.30(14) . . ?
C24 P2 Ni1 114.09(15) . . ?
C20 P2 Ni1 117.57(16) . . ?

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
N2 C1 C2 C3 165.2(4) . . . . ?
N1 C1 C2 C3 -19.5(6) . . . . ?
N2 C1 C2 C6 40.8(6) . . . . ?
N1 C1 C2 C6 -143.9(4) . . . . ?
N2 C1 C2 C8 -76.8(5) . . . . ?
N1 C1 C2 C8 98.5(5) . . . . ?
C1 C2 C3 C4 17.0(7) . . . . ?
C6 C2 C3 C4 141.6(5) . . . . ?
C8 C2 C3 C4 -100.2(5) . . . . ?
C2 C3 C4 C5 -4.0(7) . . . . ?
C2 C3 C4 C10 173.2(5) . . . . ?
C3 C4 C5 N3 172.2(5) . . . . ?
C10 C4 C5 N3 -5.1(6) . . . . ?
C3 C4 C5 N1 -8.7(7) . . . . ?
C10 C4 C5 N1 174.1(4) . . . . ?
C3 C2 C6 C7 -60.7(5) . . . . ?
C1 C2 C6 C7 64.5(5) . . . . ?
C8 C2 C6 C7 -178.8(4) . . . . ?
C3 C2 C8 C9 60.5(5) . . . . ?
C1 C2 C8 C9 -60.1(5) . . . . ?
C6 C2 C8 C9 -179.6(4) . . . . ?
C3 C4 C10 C11 -95.4(6) . . . . ?
C5 C4 C10 C11 81.8(5) . . . . ?
N2 C1 N1 C5 -176.0(4) . . . . ?
C2 C1 N1 C5 9.0(6) . . . . ?
N2 C1 N1 Ni1 6.4(6) . . . . ?
C2 C1 N1 Ni1 -168.6(3) . . . . ?
N3 C5 N1 C1 -175.0(4) . . . . ?
C4 C5 N1 C1 5.8(6) . . . . ?
N3 C5 N1 Ni1 2.5(6) . . . . ?
C4 C5 N1 Ni1 -176.6(3) . . . . ?
N1 C1 N2 P1 -1.4(6) . . . . ?
C2 C1 N2 P1 173.9(3) . . . . ?
N1 C5 N3 P2 1.6(6) . . . . ?
C4 C5 N3 P2 -179.3(3) . . . . ?
O1 C28 N4 Ni1 5.1(7) . . . . ?
C29 C28 N4 Ni1 -174.5(3) . . . . ?
C28 N4 Ni1 P2 99.4(4) . . . . ?
C28 N4 Ni1 P1 -81.4(4) . . . . ?
C1 N2 P1 C12 -122.1(4) . . . . ?
C1 N2 P1 C16 120.8(4) . . . . ?
C1 N2 P1 Ni1 -3.1(4) . . . . ?
C15 C12 P1 N2 -54.9(4) . . . . ?
C14 C12 P1 N2 -179.7(3) . . . . ?
C13 C12 P1 N2 64.3(4) . . . . ?
C15 C12 P1 C16 54.4(4) . . . . ?
C14 C12 P1 C16 -70.4(4) . . . . ?
C13 C12 P1 C16 173.5(4) . . . . ?
C15 C12 P1 Ni1 -163.8(3) . . . . ?
C14 C12 P1 Ni1 71.4(4) . . . . ?
C13 C12 P1 Ni1 -44.6(4) . . . . ?
C19 C16 P1 N2 37.6(4) . . . . ?
C18 C16 P1 N2 163.5(4) . . . . ?
C17 C16 P1 N2 -79.4(4) . . . . ?
C19 C16 P1 C12 -70.8(4) . . . . ?
C18 C16 P1 C12 55.0(4) . . . . ?
C17 C16 P1 C12 172.1(3) . . . . ?
C19 C16 P1 Ni1 149.1(3) . . . . ?
C18 C16 P1 Ni1 -85.1(4) . . . . ?
C17 C16 P1 Ni1 32.0(4) . . . . ?
C5 N3 P2 C24 -122.8(4) . . . . ?
C5 N3 P2 C20 118.9(4) . . . . ?
C5 N3 P2 Ni1 -4.0(4) . . . . ?
C27 C24 P2 N3 77.0(3) . . . . ?
C26 C24 P2 N3 -165.0(3) . . . . ?
C25 C24 P2 N3 -40.6(4) . . . . ?
C27 C24 P2 C20 -172.5(3) . . . . ?
C26 C24 P2 C20 -54.6(4) . . . . ?
C25 C24 P2 C20 69.9(4) . . . . ?
C27 C24 P2 Ni1 -33.8(3) . . . . ?
C26 C24 P2 Ni1 84.2(4) . . . . ?
C25 C24 P2 Ni1 -151.4(3) . . . . ?
C23 C20 P2 N3 -170.9(4) . . . . ?
C21 C20 P2 N3 -53.2(4) . . . . ?
C22 C20 P2 N3 65.8(4) . . . . ?
C23 C20 P2 C24 79.1(4) . . . . ?
C21 C20 P2 C24 -163.2(4) . . . . ?
C22 C20 P2 C24 -44.2(4) . . . . ?
C23 C20 P2 Ni1 -58.1(4) . . . . ?
C21 C20 P2 Ni1 59.6(4) . . . . ?
C22 C20 P2 Ni1 178.6(3) . . . . ?

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
C27 H27A O1 0.98 2.48 3.431(6) 164.2 .
C25 H25A N3 0.98 2.55 3.028(6) 110.2 .
C21 H21A N3 0.98 2.51 3.014(8) 111.6 .
C18 H18B O1 0.98 2.49 3.312(8) 140.8 .
C17 H17B O1 0.98 2.42 3.321(7) 153.0 .
C15 H15A N2 0.98 2.66 3.148(6) 110.9 .
C14 H14B N4 0.98 2.69 3.511(7) 141.7 .
C27 H27A O1 0.98 2.48 3.431(6) 164.2 .
C25 H25A N3 0.98 2.55 3.028(6) 110.2 .
C21 H21A N3 0.98 2.51 3.014(8) 111.6 .
C18 H18B O1 0.98 2.49 3.312(8) 140.8 .
C17 H17B O1 0.98 2.42 3.321(7) 153.0 .
C15 H15A N2 0.98 2.66 3.148(6) 110.9 .
C14 H14B N4 0.98 2.69 3.511(7) 141.7 .
C17 H17A N2 0.98 2.84 3.295(7) 108.9 .
C14 H14B N4 0.98 2.69 3.511(7) 141.7 .
C15 H15A N2 0.98 2.66 3.148(6) 110.9 .
C17 H17B O1 0.98 2.42 3.321(7) 153.0 .
C18 H18B O1 0.98 2.49 3.312(8) 140.8 .
C21 H21A N3 0.98 2.51 3.014(8) 111.6 .
C25 H25A N3 0.98 2.55 3.028(6) 110.2 .
C27 H27A O1 0.98 2.48 3.431(6) 164.2 .

_refine_diff_density_max         0.598
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.097

####################################################################### 
# 
# 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-81_a
_database_code_depnum_ccdc_archive 'CCDC 1834798'
_audit_update_record             
;
2018-09-11 deposited with the CCDC.
2018-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H58 N4 Ni O P2'
_chemical_formula_weight         659.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   8.821(3)
_cell_length_b                   27.389(8)
_cell_length_c                   15.683(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.055(13)
_cell_angle_gamma                90
_cell_volume                     3641(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9602
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      29.44

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_F_000             1424
_exptl_transmission_factor_min   0.881
_exptl_transmission_factor_max   0.909
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.651
_shelx_estimated_absorpt_T_min   0.881
_shelx_estimated_absorpt_T_max   0.909
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   Sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60711
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.515
_diffrn_reflns_theta_max         29.578
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10185
_reflns_number_gt                7053
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10185
_refine_ls_number_parameters     394
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0593
_refine_ls_wR_factor_ref         0.1740
_refine_ls_wR_factor_gt          0.1535
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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_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 0.5404(3) 0.42019(10) 0.84410(18) 0.0282(6) Uani 1 1 d . . . . .
C2 C 0.6419(4) 0.42053(11) 0.94063(19) 0.0335(6) Uani 1 1 d . . . . .
C3 C 0.7562(4) 0.37967(12) 0.9603(2) 0.0366(7) Uani 1 1 d . . . . .
H3 H 0.8303 0.3797 1.0155 0.044 Uiso 1 1 calc R U . . .
C4 C 0.7620(3) 0.34308(11) 0.90592(19) 0.0307(6) Uani 1 1 d . . . . .
C5 C 0.6452(3) 0.34219(10) 0.81788(18) 0.0261(5) Uani 1 1 d . . . . .
C6 C 0.5292(4) 0.41565(14) 1.0007(2) 0.0458(8) Uani 1 1 d . . . . .
H6A H 0.5915 0.4173 1.0622 0.055 Uiso 1 1 calc R U . . .
H6B H 0.4579 0.4433 0.9897 0.055 Uiso 1 1 calc R U . . .
C7 C 0.4324(4) 0.36929(14) 0.9875(3) 0.0508(9) Uani 1 1 d . . . . .
H7A H 0.3686 0.3675 0.9271 0.076 Uiso 1 1 calc R U . . .
H7B H 0.3655 0.3694 1.0265 0.076 Uiso 1 1 calc R U . . .
H7C H 0.5015 0.3416 1.0005 0.076 Uiso 1 1 calc R U . . .
C8 C 0.7279(4) 0.46983(12) 0.9602(2) 0.0412(7) Uani 1 1 d . . . . .
H8A H 0.6501 0.4958 0.9483 0.049 Uiso 1 1 calc R U . . .
H8B H 0.7841 0.4712 1.0228 0.049 Uiso 1 1 calc R U . . .
C9 C 0.8443(4) 0.47918(14) 0.9064(2) 0.0491(9) Uani 1 1 d . . . . .
H9A H 0.9271 0.4553 0.9214 0.074 Uiso 1 1 calc R U . . .
H9B H 0.8888 0.5112 0.9195 0.074 Uiso 1 1 calc R U . . .
H9C H 0.7907 0.4769 0.8443 0.074 Uiso 1 1 calc R U . . .
C10 C 0.8805(3) 0.30247(12) 0.9290(2) 0.0343(6) Uani 1 1 d . . . . .
H10A H 0.8258 0.2715 0.9151 0.041 Uiso 1 1 calc R U . . .
H10B H 0.9307 0.3031 0.9924 0.041 Uiso 1 1 calc R U . . .
C11 C 1.0092(4) 0.30544(14) 0.8796(2) 0.0474(8) Uani 1 1 d . . . . .
H11A H 0.9605 0.3061 0.8168 0.071 Uiso 1 1 calc R U . . .
H11B H 1.0770 0.2775 0.8943 0.071 Uiso 1 1 calc R U . . .
H11C H 1.0702 0.3346 0.8971 0.071 Uiso 1 1 calc R U . . .
C12 C 0.4148(3) 0.50623(11) 0.65877(19) 0.0308(6) Uani 1 1 d . . . . .
C13 C 0.5693(3) 0.48728(11) 0.6424(2) 0.0348(6) Uani 1 1 d . . . . .
H13A H 0.5457 0.4611 0.6002 0.052 Uiso 1 1 calc R U . . .
H13B H 0.6385 0.4757 0.6972 0.052 Uiso 1 1 calc R U . . .
H13C H 0.6197 0.5133 0.6196 0.052 Uiso 1 1 calc R U . . .
C14 C 0.3029(4) 0.52102(12) 0.5700(2) 0.0384(7) Uani 1 1 d . . . . .
H14A H 0.2089 0.5349 0.5794 0.058 Uiso 1 1 calc R U . . .
H14B H 0.2758 0.4928 0.5326 0.058 Uiso 1 1 calc R U . . .
H14C H 0.3534 0.5447 0.5419 0.058 Uiso 1 1 calc R U . . .
C15 C 0.4549(4) 0.55021(11) 0.7222(2) 0.0417(8) Uani 1 1 d . . . . .
H15A H 0.4881 0.5771 0.6924 0.063 Uiso 1 1 calc R U . . .
H15B H 0.5384 0.5415 0.7736 0.063 Uiso 1 1 calc R U . . .
H15C H 0.3632 0.5595 0.7400 0.063 Uiso 1 1 calc R U . . .
C16 C 0.1327(3) 0.46264(10) 0.71623(19) 0.0303(6) Uani 1 1 d . . . . .
C17 C 0.1041(4) 0.42079(12) 0.7757(2) 0.0445(8) Uani 1 1 d . . . . .
H17A H 0.1725 0.4248 0.8346 0.067 Uiso 1 1 calc R U . . .
H17B H 0.1257 0.3901 0.7519 0.067 Uiso 1 1 calc R U . . .
H17C H -0.0038 0.4215 0.7775 0.067 Uiso 1 1 calc R U . . .
C18 C 0.0126(4) 0.45783(13) 0.6249(2) 0.0438(8) Uani 1 1 d . . . . .
H18A H -0.0922 0.4577 0.6318 0.066 Uiso 1 1 calc R U . . .
H18B H 0.0309 0.4279 0.5975 0.066 Uiso 1 1 calc R U . . .
H18C H 0.0240 0.4849 0.5882 0.066 Uiso 1 1 calc R U . . .
C19 C 0.1091(4) 0.51126(12) 0.7585(2) 0.0404(7) Uani 1 1 d . . . . .
H19A H 0.1182 0.5375 0.7197 0.061 Uiso 1 1 calc R U . . .
H19B H 0.1880 0.5149 0.8142 0.061 Uiso 1 1 calc R U . . .
H19C H 0.0063 0.5119 0.7681 0.061 Uiso 1 1 calc R U . . .
C20 C 0.6215(4) 0.29652(12) 0.5908(2) 0.0388(7) Uani 1 1 d . . . . .
C21 C 0.7385(4) 0.25386(14) 0.6184(2) 0.0507(9) Uani 1 1 d . . . . .
H21A H 0.8118 0.2543 0.5832 0.076 Uiso 1 1 calc R U . . .
H21B H 0.6817 0.2235 0.6094 0.076 Uiso 1 1 calc R U . . .
H21C H 0.7950 0.2571 0.6800 0.076 Uiso 1 1 calc R U . . .
C22 C 0.5200(5) 0.28871(16) 0.4957(2) 0.0610(11) Uani 1 1 d . . . . .
H22A H 0.5856 0.2899 0.4560 0.092 Uiso 1 1 calc R U . . .
H22B H 0.4415 0.3139 0.4802 0.092 Uiso 1 1 calc R U . . .
H22C H 0.4692 0.2574 0.4911 0.092 Uiso 1 1 calc R U . . .
C23 C 0.7148(5) 0.34424(14) 0.5962(3) 0.0553(10) Uani 1 1 d . . . . .
H23A H 0.7707 0.3507 0.6569 0.083 Uiso 1 1 calc R U . . .
H23B H 0.6433 0.3706 0.5735 0.083 Uiso 1 1 calc R U . . .
H23C H 0.7887 0.3412 0.5617 0.083 Uiso 1 1 calc R U . . .
C24 C 0.3703(4) 0.25412(11) 0.6801(2) 0.0354(7) Uani 1 1 d . . . . .
C25 C 0.4626(4) 0.20769(12) 0.7136(3) 0.0486(9) Uani 1 1 d . . . . .
H25A H 0.3934 0.1838 0.7275 0.073 Uiso 1 1 calc R U . . .
H25B H 0.5463 0.2149 0.7658 0.073 Uiso 1 1 calc R U . . .
H25C H 0.5064 0.1950 0.6684 0.073 Uiso 1 1 calc R U . . .
C26 C 0.2457(5) 0.24410(14) 0.5930(3) 0.0623(11) Uani 1 1 d . . . . .
H26A H 0.2948 0.2299 0.5514 0.093 Uiso 1 1 calc R U . . .
H26B H 0.1954 0.2742 0.5694 0.093 Uiso 1 1 calc R U . . .
H26C H 0.1684 0.2219 0.6034 0.093 Uiso 1 1 calc R U . . .
C27 C 0.2904(5) 0.27104(13) 0.7508(3) 0.0550(10) Uani 1 1 d . . . . .
H27A H 0.2317 0.3004 0.7310 0.083 Uiso 1 1 calc R U . . .
H27B H 0.3695 0.2773 0.8055 0.083 Uiso 1 1 calc R U . . .
H27C H 0.2203 0.2460 0.7598 0.083 Uiso 1 1 calc R U . . .
C28 C 0.2641(4) 0.38790(10) 0.48461(19) 0.0307(6) Uani 1 1 d . . . . .
C29 C 0.1308(4) 0.37525(10) 0.4017(2) 0.0317(6) Uani 1 1 d . . . . .
C30 C 0.1640(4) 0.37820(12) 0.3207(2) 0.0433(8) Uani 1 1 d . . . . .
H30 H 0.2634 0.3882 0.3182 0.052 Uiso 1 1 calc R U . . .
C31 C 0.0493(5) 0.36626(14) 0.2431(2) 0.0567(10) Uani 1 1 d . . . . .
H31 H 0.0735 0.3676 0.1891 0.068 Uiso 1 1 calc R U . . .
C32 C -0.0977(6) 0.35268(13) 0.2453(3) 0.0627(12) Uani 1 1 d . . . . .
H32 H -0.1736 0.3446 0.1930 0.075 Uiso 1 1 calc R U . . .
C33 C -0.1342(5) 0.35088(17) 0.3255(3) 0.0711(13) Uani 1 1 d . . . . .
H33 H -0.2350 0.3419 0.3273 0.085 Uiso 1 1 calc R U . . .
C34 C -0.0202(4) 0.36248(15) 0.4033(3) 0.0547(10) Uani 1 1 d . . . . .
H34 H -0.0453 0.3617 0.4571 0.066 Uiso 1 1 calc R U . . .
N1 N 0.5445(3) 0.38148(8) 0.78868(15) 0.0259(5) Uani 1 1 d . . . . .
N2 N 0.4461(3) 0.45691(9) 0.81837(15) 0.0305(5) Uani 1 1 d . . . . .
N3 N 0.6412(3) 0.30360(8) 0.76868(16) 0.0286(5) Uani 1 1 d . . . . .
N4 N 0.2487(3) 0.37470(9) 0.56197(16) 0.0316(5) Uani 1 1 d . . . . .
H4 H 0.1592 0.3622 0.5620 0.038 Uiso 1 1 calc R U . . .
Ni1 Ni 0.39982(4) 0.37978(2) 0.67342(2) 0.02377(11) Uani 1 1 d . . . . .
O1 O 0.3829(3) 0.40862(9) 0.47432(15) 0.0465(6) Uani 1 1 d . . . . .
P1 P 0.33857(8) 0.45363(3) 0.71031(5) 0.02556(16) Uani 1 1 d . . . . .
P2 P 0.50150(8) 0.30655(3) 0.67043(5) 0.02734(16) 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(4) . ?
C1 N1 1.378(3) . ?
C1 C2 1.531(4) . ?
C2 C3 1.480(4) . ?
C2 C8 1.537(4) . ?
C2 C6 1.552(4) . ?
C3 C4 1.326(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.477(4) . ?
C4 C10 1.501(4) . ?
C5 N3 1.303(4) . ?
C5 N1 1.390(3) . ?
C6 C7 1.512(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.521(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.542(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C14 1.522(4) . ?
C12 C15 1.540(4) . ?
C12 C13 1.544(4) . ?
C12 P1 1.866(3) . ?
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 1.527(4) . ?
C16 C18 1.534(4) . ?
C16 C17 1.542(4) . ?
C16 P1 1.860(3) . ?
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 1.528(5) . ?
C20 C23 1.534(5) . ?
C20 C21 1.539(4) . ?
C20 P2 1.867(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C26 1.522(5) . ?
C24 C25 1.523(4) . ?
C24 C27 1.540(5) . ?
C24 P2 1.877(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 O1 1.241(4) . ?
C28 N4 1.309(4) . ?
C28 C29 1.533(4) . ?
C29 C30 1.381(4) . ?
C29 C34 1.384(5) . ?
C30 C31 1.389(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.359(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.383(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.386(5) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
N1 Ni1 1.903(2) . ?
N2 P1 1.700(2) . ?
N3 P2 1.688(2) . ?
N4 Ni1 1.888(2) . ?
N4 H4 0.8600 . ?
Ni1 P2 2.2029(10) . ?
Ni1 P1 2.2113(10) . ?

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 121.8(3) . . ?
N2 C1 C2 116.9(2) . . ?
N1 C1 C2 121.2(2) . . ?
C3 C2 C1 112.3(2) . . ?
C3 C2 C8 110.6(3) . . ?
C1 C2 C8 108.9(2) . . ?
C3 C2 C6 108.8(3) . . ?
C1 C2 C6 107.5(3) . . ?
C8 C2 C6 108.5(3) . . ?
C4 C3 C2 125.6(3) . . ?
C4 C3 H3 117.2 . . ?
C2 C3 H3 117.2 . . ?
C3 C4 C5 118.2(3) . . ?
C3 C4 C10 123.6(3) . . ?
C5 C4 C10 118.2(3) . . ?
N3 C5 N1 121.5(3) . . ?
N3 C5 C4 117.7(2) . . ?
N1 C5 C4 120.8(2) . . ?
C7 C6 C2 115.0(3) . . ?
C7 C6 H6A 108.5 . . ?
C2 C6 H6A 108.5 . . ?
C7 C6 H6B 108.5 . . ?
C2 C6 H6B 108.5 . . ?
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 114.1(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 . . ?
C4 C10 C11 113.6(3) . . ?
C4 C10 H10A 108.8 . . ?
C11 C10 H10A 108.8 . . ?
C4 C10 H10B 108.8 . . ?
C11 C10 H10B 108.8 . . ?
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 . . ?
C14 C12 C15 111.0(3) . . ?
C14 C12 C13 108.4(2) . . ?
C15 C12 C13 108.4(2) . . ?
C14 C12 P1 112.4(2) . . ?
C15 C12 P1 111.7(2) . . ?
C13 C12 P1 104.65(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 C18 109.8(2) . . ?
C19 C16 C17 108.7(2) . . ?
C18 C16 C17 108.3(3) . . ?
C19 C16 P1 112.9(2) . . ?
C18 C16 P1 111.94(19) . . ?
C17 C16 P1 104.89(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 109.5(3) . . ?
C22 C20 C21 109.5(3) . . ?
C23 C20 C21 108.9(3) . . ?
C22 C20 P2 112.7(2) . . ?
C23 C20 P2 103.4(2) . . ?
C21 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 . . ?
C26 C24 C25 110.1(3) . . ?
C26 C24 C27 109.8(3) . . ?
C25 C24 C27 108.1(3) . . ?
C26 C24 P2 112.0(2) . . ?
C25 C24 P2 112.6(2) . . ?
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 . . ?
O1 C28 N4 123.7(3) . . ?
O1 C28 C29 118.1(3) . . ?
N4 C28 C29 118.2(3) . . ?
C30 C29 C34 118.8(3) . . ?
C30 C29 C28 117.3(3) . . ?
C34 C29 C28 123.9(3) . . ?
C29 C30 C31 120.2(4) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C32 C31 C30 120.8(4) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C31 C32 C33 119.7(4) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C32 C33 C34 119.9(4) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C29 C34 C33 120.6(4) . . ?
C29 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C1 N1 C5 120.9(2) . . ?
C1 N1 Ni1 119.35(18) . . ?
C5 N1 Ni1 119.58(18) . . ?
C1 N2 P1 113.72(19) . . ?
C5 N3 P2 113.28(19) . . ?
C28 N4 Ni1 127.6(2) . . ?
C28 N4 H4 116.2 . . ?
Ni1 N4 H4 116.2 . . ?
N4 Ni1 N1 176.04(10) . . ?
N4 Ni1 P2 95.77(8) . . ?
N1 Ni1 P2 82.67(7) . . ?
N4 Ni1 P1 98.55(7) . . ?
N1 Ni1 P1 82.96(7) . . ?
P2 Ni1 P1 165.62(3) . . ?
N2 P1 C16 103.09(13) . . ?
N2 P1 C12 102.84(13) . . ?
C16 P1 C12 113.14(13) . . ?
N2 P1 Ni1 101.53(8) . . ?
C16 P1 Ni1 116.54(10) . . ?
C12 P1 Ni1 116.71(9) . . ?
N3 P2 C20 101.39(14) . . ?
N3 P2 C24 101.57(13) . . ?
C20 P2 C24 114.68(15) . . ?
N3 P2 Ni1 102.88(8) . . ?
C20 P2 Ni1 117.25(10) . . ?
C24 P2 Ni1 115.55(10) . . ?

_refine_diff_density_max         0.937
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.072

####################################################################### 
# 
# 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-46_a
_database_code_depnum_ccdc_archive 'CCDC 1817541'
_audit_update_record             
;
2018-09-11 deposited with the CCDC.
2018-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H104 N6 Ni2 O P4 S2'
_chemical_formula_weight         1170.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.677(4)
_cell_length_b                   11.612(5)
_cell_length_c                   18.416(8)
_cell_angle_alpha                74.030(15)
_cell_angle_beta                 80.855(16)
_cell_angle_gamma                68.967(14)
_cell_volume                     1661.2(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    8219
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      28.67

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_F_000             632
_exptl_transmission_factor_min   0.862
_exptl_transmission_factor_max   0.894
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.764
_shelx_estimated_absorpt_T_min   0.862
_shelx_estimated_absorpt_T_max   0.894
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50327
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.475
_diffrn_reflns_theta_max         28.715
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8536
_reflns_number_gt                7431
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.0100P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8536
_refine_ls_number_parameters     396
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0514
_refine_ls_wR_factor_ref         0.1747
_refine_ls_wR_factor_gt          0.1687
_refine_ls_goodness_of_fit_ref   1.343
_refine_ls_restrained_S_all      1.362
_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_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 0.1394(3) 0.8132(3) 0.21791(15) 0.0522(7) Uani 1 1 d . . . . .
C2 C 0.0705(5) 0.8865(5) 0.14277(18) 0.106(2) Uani 1 1 d . . . . .
C3 C 0.1279(4) 0.8228(3) 0.08339(17) 0.0633(9) Uani 1 1 d . . . . .
H3 H 0.0697 0.8583 0.0385 0.076 Uiso 1 1 calc R U . . .
C4 C 0.2665(7) 0.7094(4) 0.0857(2) 0.0911(15) Uani 1 1 d D . . . .
C5 C 0.3270(4) 0.6413(3) 0.16398(14) 0.0481(6) Uani 1 1 d . . . . .
C6 C 0.4248(10) 0.7462(9) 0.0378(4) 0.171(3) Uani 1 1 d D . . . .
H6A H 0.5217 0.6676 0.0402 0.205 Uiso 1 1 calc R U . . .
H6B H 0.3993 0.7829 -0.0160 0.205 Uiso 1 1 calc R U . . .
C8 C -0.1060(4) 0.9708(3) 0.1443(2) 0.0662(9) Uani 1 1 d . . . . .
H8A H -0.1177 1.0306 0.1757 0.079 Uiso 1 1 calc R U . . .
H8B H -0.1303 1.0218 0.0921 0.079 Uiso 1 1 calc R U . . .
C9 C -0.2342(6) 0.9098(5) 0.1729(3) 0.0961(15) Uani 1 1 d . . . . .
H9A H -0.2126 0.8583 0.2245 0.144 Uiso 1 1 calc R U . . .
H9B H -0.2314 0.8554 0.1401 0.144 Uiso 1 1 calc R U . . .
H9C H -0.3434 0.9754 0.1730 0.144 Uiso 1 1 calc R U . . .
C10 C 0.2629(5) 0.6267(4) 0.03763(18) 0.0707(10) Uani 1 1 d . . . . .
H10A H 0.3748 0.5635 0.0342 0.085 Uiso 1 1 calc R U . . .
H10B H 0.2381 0.6797 -0.0141 0.085 Uiso 1 1 calc R U . . .
C11 C 0.1379(7) 0.5554(5) 0.0646(3) 0.1056(16) Uani 1 1 d . . . . .
H11A H 0.1737 0.4898 0.1109 0.158 Uiso 1 1 calc R U . . .
H11B H 0.1316 0.5156 0.0252 0.158 Uiso 1 1 calc R U . . .
H11C H 0.0287 0.6153 0.0750 0.158 Uiso 1 1 calc R U . . .
C12 C -0.0188(3) 0.7519(2) 0.41755(14) 0.0368(5) Uani 1 1 d . . . . .
C13 C 0.0166(4) 0.6929(3) 0.50100(17) 0.0600(8) Uani 1 1 d . . . . .
H13A H 0.0338 0.7549 0.5229 0.090 Uiso 1 1 calc R U . . .
H13B H 0.1162 0.6175 0.5050 0.090 Uiso 1 1 calc R U . . .
H13C H -0.0776 0.6685 0.5285 0.090 Uiso 1 1 calc R U . . .
C14 C -0.0566(4) 0.6564(3) 0.3855(2) 0.0631(9) Uani 1 1 d . . . . .
H14A H -0.1551 0.6389 0.4131 0.095 Uiso 1 1 calc R U . . .
H14B H 0.0378 0.5773 0.3913 0.095 Uiso 1 1 calc R U . . .
H14C H -0.0767 0.6922 0.3318 0.095 Uiso 1 1 calc R U . . .
C15 C -0.1692(3) 0.8731(3) 0.41087(18) 0.0527(7) Uani 1 1 d . . . . .
H15A H -0.2667 0.8521 0.4369 0.079 Uiso 1 1 calc R U . . .
H15B H -0.1886 0.9128 0.3573 0.079 Uiso 1 1 calc R U . . .
H15C H -0.1485 0.9322 0.4341 0.079 Uiso 1 1 calc R U . . .
C16 C 0.2456(3) 0.8919(2) 0.38435(19) 0.0488(7) Uani 1 1 d . . . . .
C17 C 0.1198(5) 1.0277(3) 0.3694(3) 0.0923(15) Uani 1 1 d . . . . .
H17A H 0.0171 1.0280 0.4006 0.138 Uiso 1 1 calc R U . . .
H17B H 0.0965 1.0567 0.3158 0.138 Uiso 1 1 calc R U . . .
H17C H 0.1658 1.0847 0.3824 0.138 Uiso 1 1 calc R U . . .
C18 C 0.4011(5) 0.8911(5) 0.3284(3) 0.0846(13) Uani 1 1 d . . . . .
H18A H 0.4430 0.9568 0.3327 0.127 Uiso 1 1 calc R U . . .
H18B H 0.3707 0.9083 0.2765 0.127 Uiso 1 1 calc R U . . .
H18C H 0.4872 0.8078 0.3408 0.127 Uiso 1 1 calc R U . . .
C19 C 0.2955(5) 0.8499(3) 0.4646(2) 0.0631(9) Uani 1 1 d . . . . .
H19A H 0.3482 0.9065 0.4730 0.095 Uiso 1 1 calc R U . . .
H19B H 0.3737 0.7628 0.4735 0.095 Uiso 1 1 calc R U . . .
H19C H 0.1972 0.8528 0.4995 0.095 Uiso 1 1 calc R U . . .
C20 C 0.7339(3) 0.4409(3) 0.24616(18) 0.0485(6) Uani 1 1 d . . . . .
C21 C 0.7489(4) 0.5738(3) 0.2255(2) 0.0593(8) Uani 1 1 d . . . . .
H21A H 0.8660 0.5665 0.2198 0.089 Uiso 1 1 calc R U . . .
H21B H 0.6928 0.6176 0.2658 0.089 Uiso 1 1 calc R U . . .
H21C H 0.6974 0.6223 0.1779 0.089 Uiso 1 1 calc R U . . .
C24 C 0.4592(4) 0.3155(3) 0.2854(2) 0.0557(8) Uani 1 1 d . . . . .
C25 C 0.2717(4) 0.3541(3) 0.2915(2) 0.0550(7) Uani 1 1 d . . . . .
H25A H 0.2391 0.2779 0.3055 0.083 Uiso 1 1 calc R U . . .
H25B H 0.2287 0.4064 0.2427 0.083 Uiso 1 1 calc R U . . .
H25C H 0.2263 0.4029 0.3303 0.083 Uiso 1 1 calc R U . . .
C28 C 0.5000 0.5000 0.5000 0.0448(9) Uani 1 2 d S . P . .
C7A C 0.654(3) 0.762(3) 0.0187(11) 0.35(2) Uani 0.5 1 d . . P . .
H7A1 H 0.6743 0.7970 -0.0354 0.521 Uiso 0.5 1 calc R U P . .
H7A2 H 0.7371 0.6778 0.0342 0.521 Uiso 0.5 1 calc R U P . .
H7A3 H 0.6617 0.8183 0.0479 0.521 Uiso 0.5 1 calc R U P . .
C22A C 0.7898(10) 0.3943(10) 0.1644(5) 0.070(2) Uani 0.55 1 d . . P . .
H22A H 0.9068 0.3846 0.1503 0.105 Uiso 0.55 1 calc R U P . .
H22B H 0.7221 0.4582 0.1245 0.105 Uiso 0.55 1 calc R U P . .
H22C H 0.7733 0.3128 0.1706 0.105 Uiso 0.55 1 calc R U P . .
C23A C 0.8334(8) 0.3397(8) 0.3049(5) 0.0625(18) Uani 0.5 1 d . . P . .
H23A H 0.8164 0.2596 0.3076 0.094 Uiso 0.5 1 calc R U P . .
H23B H 0.7993 0.3620 0.3540 0.094 Uiso 0.5 1 calc R U P . .
H23C H 0.9507 0.3300 0.2924 0.094 Uiso 0.5 1 calc R U P . .
C26A C 0.5617(11) 0.2105(6) 0.3422(5) 0.0683(19) Uani 0.5 1 d . . P . .
H26A H 0.5167 0.1405 0.3567 0.102 Uiso 0.5 1 calc R U P . .
H26B H 0.5608 0.2409 0.3870 0.102 Uiso 0.5 1 calc R U P . .
H26C H 0.6756 0.1807 0.3205 0.102 Uiso 0.5 1 calc R U P . .
C27A C 0.5101(10) 0.2576(8) 0.2051(5) 0.066(2) Uani 0.55 1 d . . P . .
H27A H 0.6288 0.2396 0.1914 0.099 Uiso 0.55 1 calc R U P . .
H27B H 0.4471 0.3209 0.1636 0.099 Uiso 0.55 1 calc R U P . .
H27C H 0.4834 0.1793 0.2148 0.099 Uiso 0.55 1 calc R U P . .
C7B C 0.4726(13) 0.8446(9) 0.0677(5) 0.086(2) Uani 0.5 1 d . . P . .
H7B1 H 0.3720 0.9140 0.0766 0.129 Uiso 0.5 1 calc R U P . .
H7B2 H 0.5475 0.8791 0.0297 0.129 Uiso 0.5 1 calc R U P . .
H7B3 H 0.5276 0.8012 0.1150 0.129 Uiso 0.5 1 calc R U P . .
C22B C 0.8377(11) 0.3670(12) 0.1969(5) 0.058(2) Uani 0.45 1 d . . P . .
H22D H 0.9528 0.3396 0.2097 0.088 Uiso 0.45 1 calc R U P . .
H22E H 0.8269 0.4177 0.1445 0.088 Uiso 0.45 1 calc R U P . .
H22F H 0.8055 0.2922 0.2020 0.088 Uiso 0.45 1 calc R U P . .
C23B C 0.8046(8) 0.3874(8) 0.3322(4) 0.0528(16) Uani 0.5 1 d . . P . .
H23D H 0.7930 0.3039 0.3552 0.079 Uiso 0.5 1 calc R U P . .
H23E H 0.7408 0.4468 0.3636 0.079 Uiso 0.5 1 calc R U P . .
H23F H 0.9215 0.3800 0.3284 0.079 Uiso 0.5 1 calc R U P . .
C26B C 0.4895(8) 0.2603(6) 0.3793(3) 0.0491(13) Uani 0.5 1 d . . P . .
H26D H 0.4620 0.1820 0.3985 0.074 Uiso 0.5 1 calc R U P . .
H26E H 0.4183 0.3243 0.4065 0.074 Uiso 0.5 1 calc R U P . .
H26F H 0.6056 0.2428 0.3872 0.074 Uiso 0.5 1 calc R U P . .
C27B C 0.5392(12) 0.2236(8) 0.2486(5) 0.056(2) Uani 0.45 1 d . . P . .
H27D H 0.6549 0.1859 0.2616 0.084 Uiso 0.45 1 calc R U P . .
H27E H 0.5346 0.2597 0.1939 0.084 Uiso 0.45 1 calc R U P . .
H27F H 0.4865 0.1579 0.2634 0.084 Uiso 0.45 1 calc R U P . .
N1 N 0.2644(3) 0.6972(2) 0.22568(11) 0.0384(5) Uani 1 1 d . . . . .
N2 N 0.4426(3) 0.5324(2) 0.17055(12) 0.0479(5) Uani 1 1 d . . . . .
N3 N 0.0805(3) 0.8660(2) 0.27447(13) 0.0496(6) Uani 1 1 d . . . . .
Ni1 Ni 0.35379(3) 0.61171(2) 0.32211(2) 0.02891(12) Uani 1 1 d . . . . .
O1 O 0.3864(4) 0.4357(3) 0.52918(19) 0.0422(8) Uani 0.5 1 d . . P . .
P1 P 0.50674(7) 0.46760(6) 0.25991(3) 0.02988(14) Uani 1 1 d . . . . .
P2 P 0.16619(7) 0.77886(5) 0.35740(3) 0.03111(15) Uani 1 1 d . . . . .
S1 S 0.39269(14) 0.47941(10) 0.43548(6) 0.0300(2) Uani 0.5 1 d . . P . .
S2 S 0.46118(13) 0.44788(11) 0.58877(6) 0.0293(2) Uani 0.5 1 d . . P . .


_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 N3 1.296(4) . ?
C1 N1 1.380(4) . ?
C1 C2 1.499(4) . ?
C2 C3 1.413(6) . ?
C2 C8 1.493(5) . ?
C3 C4 1.425(6) . ?
C3 H3 0.9500 . ?
C4 C10 1.485(5) . ?
C4 C5 1.515(4) . ?
C4 C6 1.637(7) . ?
C5 N2 1.290(4) . ?
C5 N1 1.401(4) . ?
C6 C7B 1.593(13) . ?
C6 C7A 2.03(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 C9 1.479(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.534(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C15 1.528(4) . ?
C12 C13 1.531(4) . ?
C12 C14 1.538(4) . ?
C12 P2 1.873(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 1.504(5) . ?
C16 C17 1.541(4) . ?
C16 C18 1.561(5) . ?
C16 P2 1.888(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 C22B 1.409(9) . ?
C20 C23A 1.472(8) . ?
C20 C21 1.533(4) . ?
C20 C23B 1.662(7) . ?
C20 C22A 1.681(8) . ?
C20 P1 1.868(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C24 C27B 1.340(8) . ?
C24 C26A 1.479(7) . ?
C24 C25 1.518(4) . ?
C24 C26B 1.699(7) . ?
C24 C27A 1.719(7) . ?
C24 P1 1.875(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C28 O1 1.399(3) . ?
C28 O1 1.399(3) 2_666 ?
C28 S2 1.6059(12) 2_666 ?
C28 S1 1.7330(12) 2_666 ?
C7A H7A1 0.9800 . ?
C7A H7A2 0.9800 . ?
C7A H7A3 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C7B H7B1 0.9800 . ?
C7B H7B2 0.9800 . ?
C7B H7B3 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
N1 Ni1 1.912(2) . ?
N2 P1 1.701(2) . ?
N3 P2 1.697(2) . ?
Ni1 P1 2.2026(9) . ?
Ni1 S1 2.2180(13) . ?
Ni1 P2 2.2201(10) . ?
Ni1 S2 2.2727(13) 2_666 ?
O1 S2 1.422(4) . ?
O1 S1 1.657(4) . ?
S1 S2 1.7032(16) 2_666 ?
S2 S1 1.7032(16) 2_666 ?
S2 Ni1 2.2727(13) 2_666 ?

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
N3 C1 N1 121.7(2) . . ?
N3 C1 C2 116.9(3) . . ?
N1 C1 C2 121.4(3) . . ?
C3 C2 C8 117.3(4) . . ?
C3 C2 C1 115.7(4) . . ?
C8 C2 C1 116.5(3) . . ?
C2 C3 C4 124.9(3) . . ?
C2 C3 H3 117.5 . . ?
C4 C3 H3 117.5 . . ?
C3 C4 C10 116.1(4) . . ?
C3 C4 C5 114.4(3) . . ?
C10 C4 C5 115.7(3) . . ?
C3 C4 C6 108.8(4) . . ?
C10 C4 C6 95.0(5) . . ?
C5 C4 C6 103.9(4) . . ?
N2 C5 N1 121.8(2) . . ?
N2 C5 C4 117.1(3) . . ?
N1 C5 C4 121.1(3) . . ?
C7B C6 C4 113.7(7) . . ?
C7B C6 C7A 57.3(10) . . ?
C4 C6 C7A 157.8(7) . . ?
C7B C6 H6A 108.8 . . ?
C4 C6 H6A 108.8 . . ?
C7A C6 H6A 61.7 . . ?
C7B C6 H6B 108.8 . . ?
C4 C6 H6B 108.8 . . ?
C7A C6 H6B 93.3 . . ?
H6A C6 H6B 107.7 . . ?
C9 C8 C2 117.7(4) . . ?
C9 C8 H8A 107.9 . . ?
C2 C8 H8A 107.9 . . ?
C9 C8 H8B 107.9 . . ?
C2 C8 H8B 107.9 . . ?
H8A C8 H8B 107.2 . . ?
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 115.8(4) . . ?
C4 C10 H10A 108.3 . . ?
C11 C10 H10A 108.3 . . ?
C4 C10 H10B 108.3 . . ?
C11 C10 H10B 108.3 . . ?
H10A C10 H10B 107.4 . . ?
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 C13 109.6(2) . . ?
C15 C12 C14 109.1(3) . . ?
C13 C12 C14 108.7(3) . . ?
C15 C12 P2 112.47(18) . . ?
C13 C12 P2 112.65(19) . . ?
C14 C12 P2 104.10(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 C17 110.4(3) . . ?
C19 C16 C18 109.7(3) . . ?
C17 C16 C18 108.5(3) . . ?
C19 C16 P2 113.6(2) . . ?
C17 C16 P2 111.3(2) . . ?
C18 C16 P2 102.9(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 . . ?
C22B C20 C23A 83.8(5) . . ?
C22B C20 C21 111.0(5) . . ?
C23A C20 C21 120.3(4) . . ?
C22B C20 C23B 110.6(5) . . ?
C23A C20 C23B 28.6(3) . . ?
C21 C20 C23B 99.9(3) . . ?
C22B C20 C22A 24.8(5) . . ?
C23A C20 C22A 107.5(5) . . ?
C21 C20 C22A 103.5(4) . . ?
C23B C20 C22A 135.2(5) . . ?
C22B C20 P1 121.6(4) . . ?
C23A C20 P1 114.9(3) . . ?
C21 C20 P1 105.2(2) . . ?
C23B C20 P1 106.3(3) . . ?
C22A C20 P1 103.7(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 . . ?
C27B C24 C26A 75.2(5) . . ?
C27B C24 C25 115.6(5) . . ?
C26A C24 C25 121.8(4) . . ?
C27B C24 C26B 110.3(5) . . ?
C26A C24 C26B 36.1(4) . . ?
C25 C24 C26B 97.8(3) . . ?
C27B C24 C27A 27.9(5) . . ?
C26A C24 C27A 103.1(5) . . ?
C25 C24 C27A 101.9(4) . . ?
C26B C24 C27A 138.1(4) . . ?
C27B C24 P1 120.8(4) . . ?
C26A C24 P1 116.2(3) . . ?
C25 C24 P1 105.7(2) . . ?
C26B C24 P1 103.5(3) . . ?
C27A C24 P1 106.1(3) . . ?
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 . . ?
O1 C28 O1 180.0 . 2_666 ?
O1 C28 S2 124.01(15) . 2_666 ?
O1 C28 S2 56.00(15) 2_666 2_666 ?
O1 C28 S1 117.18(15) . 2_666 ?
O1 C28 S1 62.82(15) 2_666 2_666 ?
S2 C28 S1 118.80(6) 2_666 2_666 ?
C6 C7A H7A1 109.5 . . ?
C6 C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
C6 C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
C20 C22A H22A 109.5 . . ?
C20 C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C20 C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C20 C23A H23A 109.5 . . ?
C20 C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C20 C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C24 C26A H26A 109.5 . . ?
C24 C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C24 C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C24 C27A H27A 109.5 . . ?
C24 C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C24 C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C6 C7B H7B1 109.5 . . ?
C6 C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
C6 C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
C20 C22B H22D 109.5 . . ?
C20 C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C20 C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C20 C23B H23D 109.5 . . ?
C20 C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C20 C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C24 C26B H26D 109.5 . . ?
C24 C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C24 C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C24 C27B H27D 109.5 . . ?
C24 C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C24 C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C1 N1 C5 121.1(2) . . ?
C1 N1 Ni1 119.45(19) . . ?
C5 N1 Ni1 119.50(18) . . ?
C5 N2 P1 113.09(18) . . ?
C1 N3 P2 114.33(19) . . ?
N1 Ni1 P1 82.44(8) . . ?
N1 Ni1 S1 159.72(8) . . ?
P1 Ni1 S1 94.76(5) . . ?
N1 Ni1 P2 82.91(7) . . ?
P1 Ni1 P2 165.21(3) . . ?
S1 Ni1 P2 98.25(4) . . ?
N1 Ni1 S2 155.41(8) . 2_666 ?
P1 Ni1 S2 94.23(4) . 2_666 ?
S1 Ni1 S2 44.56(4) . 2_666 ?
P2 Ni1 S2 99.97(4) . 2_666 ?
C28 O1 S2 69.38(16) . . ?
C28 O1 S1 68.49(14) . . ?
S2 O1 S1 137.8(2) . . ?
N2 P1 C20 103.18(14) . . ?
N2 P1 C24 102.04(14) . . ?
C20 P1 C24 112.51(14) . . ?
N2 P1 Ni1 103.20(9) . . ?
C20 P1 Ni1 117.43(10) . . ?
C24 P1 Ni1 115.72(12) . . ?
N3 P2 C12 101.17(12) . . ?
N3 P2 C16 102.27(14) . . ?
C12 P2 C16 114.22(13) . . ?
N3 P2 Ni1 101.58(9) . . ?
C12 P2 Ni1 116.78(8) . . ?
C16 P2 Ni1 117.03(9) . . ?
O1 S1 S2 104.39(13) . 2_666 ?
O1 S1 Ni1 157.12(15) . . ?
S2 S1 Ni1 69.42(5) 2_666 . ?
O1 S2 S1 117.69(14) . 2_666 ?
O1 S2 Ni1 156.72(18) . 2_666 ?
S1 S2 Ni1 66.02(5) 2_666 2_666 ?

_refine_diff_density_max         1.389
_refine_diff_density_min         -1.027
_refine_diff_density_rms         0.075

# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.202 0.166 0.106 66.8 10.9
2 0.798 0.834 0.894 66.8 10.8
_platon_squeeze_details          
;
;

####################################################################### 
# 
# 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-67_a
_database_code_depnum_ccdc_archive 'CCDC 1817545'
_audit_update_record             
;
2018-09-11 deposited with the CCDC.
2018-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H49 N4 Ni O P2 S'
_chemical_formula_weight         706.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.653(5)
_cell_length_b                   13.249(6)
_cell_length_c                   14.083(7)
_cell_angle_alpha                72.813(13)
_cell_angle_beta                 87.034(14)
_cell_angle_gamma                74.527(13)
_cell_volume                     2001.0(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9798
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      27.37

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_F_000             750
_exptl_transmission_factor_min   0.881
_exptl_transmission_factor_max   0.909
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.647
_shelx_estimated_absorpt_T_min   0.881
_shelx_estimated_absorpt_T_max   0.909
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   Sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            76590
_diffrn_reflns_av_unetI/netI     0.0707
_diffrn_reflns_av_R_equivalents  0.0996
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.116
_diffrn_reflns_theta_max         29.967
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11428
_reflns_number_gt                7220
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.1800P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11428
_refine_ls_number_parameters     463
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1204
_refine_ls_R_factor_gt           0.0701
_refine_ls_wR_factor_ref         0.2076
_refine_ls_wR_factor_gt          0.1863
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_restrained_S_all      1.142
_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_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 0.7868(3) 0.1125(3) 0.2383(3) 0.0431(8) Uani 1 1 d . . . . .
C2 C 0.8783(4) 0.0102(3) 0.2341(4) 0.0629(11) Uani 1 1 d . . . . .
C3 C 0.9927(4) 0.0091(4) 0.2387(5) 0.0835(17) Uani 1 1 d D . . . .
C5 C 0.9383(4) 0.1983(4) 0.2517(4) 0.0709(14) Uani 1 1 d . . . . .
C6 C 1.0738(6) 0.1588(5) 0.1095(5) 0.116(2) Uani 1 1 d . . . . .
C10 C 0.8361(4) -0.0888(3) 0.2438(5) 0.0771(15) Uani 1 1 d . . . . .
C12 C 0.8947(4) 0.5004(4) 0.1830(4) 0.0773(14) Uani 1 1 d . . . . .
C13 C 0.8696(5) 0.4808(4) 0.0874(4) 0.0812(14) Uani 1 1 d . . . . .
H13A H 0.7858 0.4806 0.0841 0.122 Uiso 1 1 calc R U . . .
H13B H 0.9207 0.4099 0.0846 0.122 Uiso 1 1 calc R U . . .
H13C H 0.8857 0.5390 0.0311 0.122 Uiso 1 1 calc R U . . .
C14 C 1.0260(5) 0.4987(6) 0.1867(5) 0.117(2) Uani 1 1 d . . . . .
H14A H 1.0458 0.5468 0.1242 0.175 Uiso 1 1 calc R U . . .
H14B H 1.0755 0.4238 0.1960 0.175 Uiso 1 1 calc R U . . .
H14C H 1.0409 0.5243 0.2422 0.175 Uiso 1 1 calc R U . . .
C15 C 0.8178(7) 0.6100(4) 0.1867(6) 0.126(3) Uani 1 1 d . . . . .
H15A H 0.8385 0.6251 0.2468 0.189 Uiso 1 1 calc R U . . .
H15B H 0.7338 0.6093 0.1880 0.189 Uiso 1 1 calc R U . . .
H15C H 0.8308 0.6671 0.1278 0.189 Uiso 1 1 calc R U . . .
C16 C 0.8915(4) 0.3827(4) 0.4095(4) 0.0683(12) Uani 1 1 d . . . . .
C17 C 1.0236(5) 0.3651(5) 0.4318(5) 0.101(2) Uani 1 1 d . . . . .
H17A H 1.0359 0.3544 0.5028 0.152 Uiso 1 1 calc R U . . .
H17B H 1.0493 0.4295 0.3928 0.152 Uiso 1 1 calc R U . . .
H17C H 1.0703 0.3003 0.4141 0.152 Uiso 1 1 calc R U . . .
C18 C 0.8159(5) 0.4867(4) 0.4338(4) 0.0809(15) Uani 1 1 d . . . . .
H18A H 0.7330 0.5014 0.4120 0.121 Uiso 1 1 calc R U . . .
H18B H 0.8472 0.5492 0.3991 0.121 Uiso 1 1 calc R U . . .
H18C H 0.8196 0.4754 0.5057 0.121 Uiso 1 1 calc R U . . .
C19 C 0.8514(4) 0.2846(4) 0.4782(4) 0.0758(14) Uani 1 1 d . . . . .
H19A H 0.8611 0.2819 0.5478 0.114 Uiso 1 1 calc R U . . .
H19B H 0.9002 0.2166 0.4671 0.114 Uiso 1 1 calc R U . . .
H19C H 0.7675 0.2931 0.4635 0.114 Uiso 1 1 calc R U . . .
C20 C 0.5056(4) 0.2838(3) 0.1072(3) 0.0516(9) Uani 1 1 d . . . . .
C21 C 0.5976(5) 0.3233(4) 0.0358(3) 0.0729(13) Uani 1 1 d . . . . .
H21A H 0.5665 0.3455 -0.0327 0.109 Uiso 1 1 calc R U . . .
H21B H 0.6710 0.2639 0.0441 0.109 Uiso 1 1 calc R U . . .
H21C H 0.6147 0.3860 0.0501 0.109 Uiso 1 1 calc R U . . .
C22 C 0.4724(5) 0.1916(4) 0.0803(4) 0.0834(16) Uani 1 1 d . . . . .
H22A H 0.4053 0.1730 0.1201 0.125 Uiso 1 1 calc R U . . .
H22B H 0.5409 0.1270 0.0939 0.125 Uiso 1 1 calc R U . . .
H22C H 0.4495 0.2154 0.0095 0.125 Uiso 1 1 calc R U . . .
C23 C 0.3958(4) 0.3799(4) 0.0985(4) 0.0789(15) Uani 1 1 d . . . . .
H23A H 0.4136 0.4314 0.1295 0.118 Uiso 1 1 calc R U . . .
H23B H 0.3295 0.3529 0.1322 0.118 Uiso 1 1 calc R U . . .
H23C H 0.3740 0.4172 0.0281 0.118 Uiso 1 1 calc R U . . .
C24 C 0.4867(3) 0.1907(3) 0.3372(3) 0.0461(8) Uani 1 1 d . . . . .
C25 C 0.4456(4) 0.0918(3) 0.3317(4) 0.0671(12) Uani 1 1 d . . . . .
H25A H 0.5137 0.0366 0.3181 0.101 Uiso 1 1 calc R U . . .
H25B H 0.3849 0.1154 0.2784 0.101 Uiso 1 1 calc R U . . .
H25C H 0.4117 0.0603 0.3952 0.101 Uiso 1 1 calc R U . . .
C26 C 0.3797(3) 0.2824(3) 0.3479(3) 0.0609(11) Uani 1 1 d . . . . .
H26A H 0.3233 0.3027 0.2919 0.091 Uiso 1 1 calc R U . . .
H26B H 0.4067 0.3462 0.3484 0.091 Uiso 1 1 calc R U . . .
H26C H 0.3404 0.2570 0.4103 0.091 Uiso 1 1 calc R U . . .
C27 C 0.5673(4) 0.1561(3) 0.4288(3) 0.0569(10) Uani 1 1 d . . . . .
H27A H 0.5240 0.1287 0.4881 0.085 Uiso 1 1 calc R U . . .
H27B H 0.5925 0.2192 0.4342 0.085 Uiso 1 1 calc R U . . .
H27C H 0.6376 0.0981 0.4232 0.085 Uiso 1 1 calc R U . . .
C29 C 0.4160(4) 0.6894(3) 0.2884(3) 0.0486(9) Uani 1 1 d . . . . .
C30 C 0.3180(4) 0.7077(3) 0.2281(3) 0.0615(11) Uani 1 1 d . . . . .
C31 C 0.2866(6) 0.8093(4) 0.1544(4) 0.0919(19) Uani 1 1 d . . . . .
H30 H 0.2210 0.8250 0.1102 0.110 Uiso 1 1 calc R U . . .
C32 C 0.3484(7) 0.8861(4) 0.1448(4) 0.103(2) Uani 1 1 d . . . . .
H31 H 0.3247 0.9540 0.0941 0.124 Uiso 1 1 calc R U . . .
C33 C 0.4412(6) 0.8676(4) 0.2051(4) 0.0866(18) Uani 1 1 d . . . . .
H32 H 0.4830 0.9220 0.1970 0.104 Uiso 1 1 calc R U . . .
C34 C 0.4769(4) 0.7685(3) 0.2799(3) 0.0601(11) Uani 1 1 d . . . . .
C35 C 0.5783(5) 0.7510(4) 0.3482(4) 0.0782(14) Uani 1 1 d . . . . .
H34A H 0.5538 0.7286 0.4173 0.117 Uiso 1 1 calc R U . . .
H34B H 0.6022 0.8192 0.3355 0.117 Uiso 1 1 calc R U . . .
H34C H 0.6456 0.6935 0.3369 0.117 Uiso 1 1 calc R U . . .
C36 C 0.2506(5) 0.6236(4) 0.2397(4) 0.0859(17) Uani 1 1 d . . . . .
H35A H 0.2965 0.5654 0.2125 0.129 Uiso 1 1 calc R U . . .
H35B H 0.1736 0.6579 0.2037 0.129 Uiso 1 1 calc R U . . .
H35C H 0.2373 0.5923 0.3103 0.129 Uiso 1 1 calc R U . . .
C28 C 0.5253(3) 0.4926(3) 0.3566(2) 0.0377(7) Uani 1 1 d . . . . .
C4A C 1.0361(4) 0.1111(5) 0.2199(5) 0.0572(14) Uani 0.75 1 d . . P . .
C7A C 0.9699(7) 0.1890(6) 0.0329(5) 0.091(2) Uani 0.8 1 d . . P . .
C8A C 1.1449(5) 0.0769(7) 0.2927(8) 0.083(3) Uani 0.75 1 d . . P . .
C9A C 1.1208(11) 0.0282(12) 0.3918(11) 0.119(4) Uani 0.75 1 d . . P . .
C11A C 0.8222(12) -0.1321(12) 0.3647(13) 0.139(6) Uani 0.5 1 d . . P . .
C4B C 1.0256(12) 0.0714(13) 0.2980(15) 0.057(4) Uani 0.25 1 d . . P . .
C7B C 0.926(3) 0.111(3) 0.055(2) 0.091(2) Uani 0.2 1 d . . P . .
C8B C 1.138(2) 0.041(2) 0.412(3) 0.083(3) Uani 0.25 1 d . . P . .
C9B C 1.141(3) 0.049(3) 0.468(2) 0.119(4) Uani 0.25 1 d . . P . .
C11B C 0.7839(9) -0.0773(8) 0.1391(10) 0.094(4) Uani 0.5 1 d . . P . .
H100 H 0.441(4) 0.592(3) 0.4250(13) 0.064(13) Uiso 1 1 d D . . . .
H101 H 1.044(4) -0.039(4) 0.218(4) 0.12(2) Uiso 1 1 d D . . . .
H236 H 1.190(6) 0.030(5) 0.286(5) 0.11(2) Uiso 1 1 d . . . . .
H237 H 1.165(4) 0.129(4) 0.280(3) 0.066(15) Uiso 1 1 d . . . . .
N1 N 0.8201(3) 0.1998(2) 0.2514(2) 0.0455(7) Uani 1 1 d . . . . .
N2 N 0.9737(3) 0.2774(3) 0.2677(4) 0.0829(13) Uani 1 1 d . . . . .
N3 N 0.6762(3) 0.1156(2) 0.2295(2) 0.0446(7) Uani 1 1 d . . . . .
N4 N 0.4534(3) 0.5874(2) 0.3660(2) 0.0426(7) Uani 1 1 d D . . . .
Ni1 Ni 0.70273(4) 0.32957(3) 0.25629(3) 0.03515(14) Uani 1 1 d . . . . .
O005 O 0.5596(2) 0.41272(19) 0.43096(17) 0.0470(6) Uani 1 1 d . . . . .
P1 P 0.86123(9) 0.38197(9) 0.28227(9) 0.0554(3) Uani 1 1 d . . . . .
P2 P 0.58151(8) 0.23664(7) 0.23200(7) 0.0363(2) Uani 1 1 d . . . . .
S1 S 0.56793(9) 0.48847(7) 0.23685(6) 0.0444(2) 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 N3 1.290(5) . ?
C1 N1 1.377(4) . ?
C1 C2 1.498(5) . ?
C2 C3 1.335(6) . ?
C2 C10 1.487(6) . ?
C3 C4B 1.460(19) . ?
C3 C4A 1.513(8) . ?
C3 H101 0.858(10) . ?
C5 N2 1.304(5) . ?
C5 N1 1.373(5) . ?
C5 C4A 1.544(6) . ?
C5 C4B 1.671(15) . ?
C6 C7A 1.554(10) . ?
C6 C4A 1.583(9) . ?
C6 C7B 2.22(3) . ?
C10 C11B 1.575(13) . ?
C10 C11A 1.642(18) . ?
C12 C15 1.503(7) . ?
C12 C13 1.501(7) . ?
C12 C14 1.528(7) . ?
C12 P1 1.882(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.529(6) . ?
C16 C19 1.542(7) . ?
C16 C18 1.547(6) . ?
C16 P1 1.847(5) . ?
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 1.520(6) . ?
C20 C23 1.525(6) . ?
C20 C22 1.526(5) . ?
C20 P2 1.865(4) . ?
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 C27 1.517(5) . ?
C24 C26 1.528(5) . ?
C24 C25 1.533(5) . ?
C24 P2 1.856(4) . ?
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 . ?
C29 C30 1.383(6) . ?
C29 C34 1.390(6) . ?
C29 N4 1.439(4) . ?
C30 C31 1.405(6) . ?
C30 C36 1.495(7) . ?
C31 C32 1.368(9) . ?
C31 H30 0.9500 . ?
C32 C33 1.335(9) . ?
C32 H31 0.9500 . ?
C33 C34 1.394(6) . ?
C33 H32 0.9500 . ?
C34 C35 1.488(7) . ?
C35 H34A 0.9800 . ?
C35 H34B 0.9800 . ?
C35 H34C 0.9800 . ?
C36 H35A 0.9800 . ?
C36 H35B 0.9800 . ?
C36 H35C 0.9800 . ?
C28 O005 1.241(4) . ?
C28 N4 1.349(4) . ?
C28 S1 1.745(3) . ?
C4A C8A 1.554(10) . ?
C8A C9A 1.403(18) . ?
C8A C4B 1.409(16) . ?
C8A H236 0.73(6) . ?
C8A H237 0.76(5) . ?
C4B C8B 2.00(4) . ?
C8B C9B 0.83(4) . ?
N1 Ni1 1.907(3) . ?
N2 P1 1.688(4) . ?
N3 P2 1.696(3) . ?
N4 H100 0.852(10) . ?
Ni1 P2 2.2035(11) . ?
Ni1 S1 2.2168(12) . ?
Ni1 P1 2.2206(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
N3 C1 N1 121.3(3) . . ?
N3 C1 C2 117.7(3) . . ?
N1 C1 C2 121.0(3) . . ?
C3 C2 C10 124.0(4) . . ?
C3 C2 C1 117.5(4) . . ?
C10 C2 C1 117.4(4) . . ?
C2 C3 C4B 118.0(7) . . ?
C2 C3 C4A 123.9(4) . . ?
C4B C3 C4A 42.8(7) . . ?
C2 C3 H101 117(4) . . ?
C4B C3 H101 123(4) . . ?
C4A C3 H101 110(4) . . ?
N2 C5 N1 121.9(3) . . ?
N2 C5 C4A 115.4(4) . . ?
N1 C5 C4A 122.2(4) . . ?
N2 C5 C4B 116.7(7) . . ?
N1 C5 C4B 111.9(6) . . ?
C4A C5 C4B 39.2(6) . . ?
C7A C6 C4A 112.2(6) . . ?
C7A C6 C7B 31.9(8) . . ?
C4A C6 C7B 88.9(9) . . ?
C2 C10 C11B 107.4(6) . . ?
C2 C10 C11A 101.1(7) . . ?
C11B C10 C11A 145.4(8) . . ?
C15 C12 C13 109.6(5) . . ?
C15 C12 C14 109.9(5) . . ?
C13 C12 C14 108.3(4) . . ?
C15 C12 P1 113.4(4) . . ?
C13 C12 P1 104.1(3) . . ?
C14 C12 P1 111.4(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C19 108.2(4) . . ?
C17 C16 C18 110.6(4) . . ?
C19 C16 C18 107.2(4) . . ?
C17 C16 P1 113.2(4) . . ?
C19 C16 P1 104.7(3) . . ?
C18 C16 P1 112.6(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 . . ?
C21 C20 C23 108.4(4) . . ?
C21 C20 C22 109.5(4) . . ?
C23 C20 C22 110.1(4) . . ?
C21 C20 P2 104.1(3) . . ?
C23 C20 P2 112.0(3) . . ?
C22 C20 P2 112.4(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 . . ?
C27 C24 C26 107.9(3) . . ?
C27 C24 C25 108.7(3) . . ?
C26 C24 C25 110.2(3) . . ?
C27 C24 P2 104.4(3) . . ?
C26 C24 P2 113.0(3) . . ?
C25 C24 P2 112.4(3) . . ?
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 . . ?
C30 C29 C34 122.1(4) . . ?
C30 C29 N4 119.5(4) . . ?
C34 C29 N4 118.3(4) . . ?
C29 C30 C31 116.2(5) . . ?
C29 C30 C36 121.9(4) . . ?
C31 C30 C36 121.9(5) . . ?
C32 C31 C30 121.5(5) . . ?
C32 C31 H30 119.2 . . ?
C30 C31 H30 119.2 . . ?
C33 C32 C31 121.3(5) . . ?
C33 C32 H31 119.3 . . ?
C31 C32 H31 119.3 . . ?
C32 C33 C34 120.0(5) . . ?
C32 C33 H32 120.0 . . ?
C34 C33 H32 120.0 . . ?
C29 C34 C33 118.7(5) . . ?
C29 C34 C35 122.1(4) . . ?
C33 C34 C35 119.2(5) . . ?
C34 C35 H34A 109.5 . . ?
C34 C35 H34B 109.5 . . ?
H34A C35 H34B 109.5 . . ?
C34 C35 H34C 109.5 . . ?
H34A C35 H34C 109.5 . . ?
H34B C35 H34C 109.5 . . ?
C30 C36 H35A 109.5 . . ?
C30 C36 H35B 109.5 . . ?
H35A C36 H35B 109.5 . . ?
C30 C36 H35C 109.5 . . ?
H35A C36 H35C 109.5 . . ?
H35B C36 H35C 109.5 . . ?
O005 C28 N4 120.5(3) . . ?
O005 C28 S1 122.1(2) . . ?
N4 C28 S1 117.3(2) . . ?
C3 C4A C5 108.1(4) . . ?
C3 C4A C8A 105.0(5) . . ?
C5 C4A C8A 107.5(5) . . ?
C3 C4A C6 115.1(5) . . ?
C5 C4A C6 110.8(5) . . ?
C8A C4A C6 110.0(6) . . ?
C9A C8A C4B 71.1(10) . . ?
C9A C8A C4A 113.7(7) . . ?
C4B C8A C4A 42.6(8) . . ?
C9A C8A H236 97(5) . . ?
C4B C8A H236 117(5) . . ?
C4A C8A H236 112(5) . . ?
C9A C8A H237 119(4) . . ?
C4B C8A H237 125(4) . . ?
C4A C8A H237 102(4) . . ?
H236 C8A H237 114(6) . . ?
C8A C4B C3 116.0(11) . . ?
C8A C4B C5 108.1(11) . . ?
C3 C4B C5 104.2(11) . . ?
C8A C4B C8B 52.8(13) . . ?
C3 C4B C8B 136.9(12) . . ?
C5 C4B C8B 118.9(12) . . ?
C9B C8B C4B 142(3) . . ?
C5 N1 C1 120.1(3) . . ?
C5 N1 Ni1 119.1(3) . . ?
C1 N1 Ni1 120.5(2) . . ?
C5 N2 P1 113.8(3) . . ?
C1 N3 P2 113.3(2) . . ?
C28 N4 C29 126.7(3) . . ?
C28 N4 H100 117(3) . . ?
C29 N4 H100 115(3) . . ?
N1 Ni1 P2 81.97(10) . . ?
N1 Ni1 S1 171.23(10) . . ?
P2 Ni1 S1 97.32(5) . . ?
N1 Ni1 P1 82.77(10) . . ?
P2 Ni1 P1 164.71(4) . . ?
S1 Ni1 P1 97.92(5) . . ?
N2 P1 C16 102.3(2) . . ?
N2 P1 C12 100.8(2) . . ?
C16 P1 C12 113.1(2) . . ?
N2 P1 Ni1 101.66(13) . . ?
C16 P1 Ni1 118.08(16) . . ?
C12 P1 Ni1 117.03(17) . . ?
N3 P2 C24 101.21(16) . . ?
N3 P2 C20 101.41(16) . . ?
C24 P2 C20 114.33(19) . . ?
N3 P2 Ni1 102.79(11) . . ?
C24 P2 Ni1 116.56(13) . . ?
C20 P2 Ni1 116.86(13) . . ?
C28 S1 Ni1 105.71(12) . . ?

_refine_diff_density_max         0.913
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.074

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

data_ycg-66_a
_database_code_depnum_ccdc_archive 'CCDC 1817542'
_audit_update_record             
;
2018-09-11 deposited with the CCDC.
2018-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H62 N4 Ni O2 P2'
_chemical_formula_weight         703.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

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

_cell_length_a                   10.937(4)
_cell_length_b                   11.634(4)
_cell_length_c                   15.984(6)
_cell_angle_alpha                90
_cell_angle_beta                 109.214(10)
_cell_angle_gamma                90
_cell_volume                     1920.6(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9697
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      38.21

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_F_000             760
_exptl_transmission_factor_min   0.885
_exptl_transmission_factor_max   0.912
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.623
_shelx_estimated_absorpt_T_min   0.885
_shelx_estimated_absorpt_T_max   0.912
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   Sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            67266
_diffrn_reflns_av_unetI/netI     0.1009
_diffrn_reflns_av_R_equivalents  0.0834
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.732
_diffrn_reflns_theta_max         40.494
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             24054
_reflns_number_gt                18577
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.911
_reflns_Friedel_fraction_max     0.969
_reflns_Friedel_fraction_full    0.958

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.3000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 6937 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.148(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         24054
_refine_ls_number_parameters     448
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0598
_refine_ls_wR_factor_ref         0.1690
_refine_ls_wR_factor_gt          0.1529
_refine_ls_goodness_of_fit_ref   0.878
_refine_ls_restrained_S_all      0.878
_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_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 0.7837(3) 0.5652(2) 0.15683(16) 0.0307(4) Uani 1 1 d . . . . .
C2 C 0.7787(4) 0.5695(4) 0.0634(2) 0.0480(8) Uani 1 1 d . . . . .
C3 C 0.7007(4) 0.4956(4) 0.00518(16) 0.0449(6) Uani 1 1 d . . . . .
C5 C 0.6202(3) 0.4193(3) 0.12315(17) 0.0360(5) Uani 1 1 d . . . . .
C6 C 0.7171(7) 0.2864(5) 0.0327(4) 0.0717(15) Uani 1 1 d . . . . .
H6A H 0.7190 0.2707 -0.0278 0.086 Uiso 1 1 calc R U . . .
H6B H 0.6727 0.2213 0.0503 0.086 Uiso 1 1 calc R U . . .
C7 C 0.8600(8) 0.2941(8) 0.0983(5) 0.101(3) Uani 1 1 d . . . . .
H7A H 0.9007 0.3645 0.0865 0.152 Uiso 1 1 calc R U . . .
H7B H 0.9092 0.2272 0.0899 0.152 Uiso 1 1 calc R U . . .
H7C H 0.8592 0.2954 0.1594 0.152 Uiso 1 1 calc R U . . .
C8 C 0.4979(6) 0.3855(5) -0.0387(3) 0.0662(13) Uani 1 1 d D . . . .
C9 C 0.4126(7) 0.4815(8) -0.0443(4) 0.087(2) Uani 1 1 d . . . . .
H9A H 0.3967 0.4905 0.0122 0.131 Uiso 1 1 calc R U . . .
H9B H 0.3303 0.4677 -0.0916 0.131 Uiso 1 1 calc R U . . .
H9C H 0.4526 0.5516 -0.0573 0.131 Uiso 1 1 calc R U . . .
C10 C 0.8584(6) 0.6579(4) 0.0369(3) 0.0621(12) Uani 1 1 d . . . . .
H10A H 0.8505 0.7322 0.0649 0.075 Uiso 1 1 calc R U . . .
H10B H 0.8240 0.6685 -0.0281 0.075 Uiso 1 1 calc R U . . .
C11 C 1.0007(7) 0.6249(9) 0.0637(5) 0.098(3) Uani 1 1 d . . . . .
H11A H 1.0331 0.6068 0.1271 0.147 Uiso 1 1 calc R U . . .
H11B H 1.0502 0.6891 0.0515 0.147 Uiso 1 1 calc R U . . .
H11C H 1.0103 0.5574 0.0297 0.147 Uiso 1 1 calc R U . . .
C12 C 0.5844(3) 0.2165(2) 0.2907(2) 0.0324(4) Uani 1 1 d . . . . .
C13 C 0.7185(4) 0.1931(4) 0.2855(3) 0.0508(9) Uani 1 1 d . . . . .
H13A H 0.7420 0.1127 0.3011 0.076 Uiso 1 1 calc R U . . .
H13B H 0.7816 0.2437 0.3268 0.076 Uiso 1 1 calc R U . . .
H13C H 0.7182 0.2077 0.2250 0.076 Uiso 1 1 calc R U . . .
C14 C 0.5929(5) 0.2003(4) 0.3875(3) 0.0572(10) Uani 1 1 d . . . . .
H14A H 0.6216 0.1218 0.4065 0.086 Uiso 1 1 calc R U . . .
H14B H 0.5076 0.2133 0.3934 0.086 Uiso 1 1 calc R U . . .
H14C H 0.6551 0.2553 0.4248 0.086 Uiso 1 1 calc R U . . .
C15 C 0.4858(5) 0.1313(3) 0.2328(4) 0.0584(11) Uani 1 1 d . . . . .
H15A H 0.4711 0.1483 0.1702 0.088 Uiso 1 1 calc R U . . .
H15B H 0.4040 0.1382 0.2451 0.088 Uiso 1 1 calc R U . . .
H15C H 0.5193 0.0529 0.2461 0.088 Uiso 1 1 calc R U . . .
C16 C 0.3839(3) 0.4156(3) 0.2462(4) 0.0522(10) Uani 1 1 d . . . . .
C17 C 0.2759(4) 0.3493(6) 0.1800(6) 0.097(3) Uani 1 1 d . . . . .
H17A H 0.1922 0.3811 0.1784 0.145 Uiso 1 1 calc R U . . .
H17B H 0.2808 0.2682 0.1976 0.145 Uiso 1 1 calc R U . . .
H17C H 0.2847 0.3555 0.1211 0.145 Uiso 1 1 calc R U . . .
C18 C 0.3690(7) 0.4106(7) 0.3378(6) 0.098(3) Uani 1 1 d . . . . .
H18A H 0.4406 0.4523 0.3804 0.147 Uiso 1 1 calc R U . . .
H18B H 0.3702 0.3303 0.3565 0.147 Uiso 1 1 calc R U . . .
H18C H 0.2866 0.4461 0.3354 0.147 Uiso 1 1 calc R U . . .
C19 C 0.3766(5) 0.5401(4) 0.2158(5) 0.0684(15) Uani 1 1 d . . . . .
H19A H 0.3892 0.5438 0.1579 0.103 Uiso 1 1 calc R U . . .
H19B H 0.4443 0.5849 0.2590 0.103 Uiso 1 1 calc R U . . .
H19C H 0.2915 0.5719 0.2109 0.103 Uiso 1 1 calc R U . . .
C20 C 1.0201(2) 0.5884(2) 0.38390(18) 0.0281(4) Uani 1 1 d . . . . .
C21 C 1.0275(3) 0.4602(3) 0.3626(3) 0.0404(6) Uani 1 1 d . . . . .
H21A H 1.1146 0.4312 0.3944 0.061 Uiso 1 1 calc R U . . .
H21B H 1.0089 0.4506 0.2987 0.061 Uiso 1 1 calc R U . . .
H21C H 0.9638 0.4172 0.3812 0.061 Uiso 1 1 calc R U . . .
C22 C 1.1237(3) 0.6557(3) 0.3598(3) 0.0456(7) Uani 1 1 d . . . . .
H22A H 1.1211 0.7365 0.3763 0.068 Uiso 1 1 calc R U . . .
H22B H 1.1074 0.6500 0.2959 0.068 Uiso 1 1 calc R U . . .
H22C H 1.2092 0.6235 0.3918 0.068 Uiso 1 1 calc R U . . .
C23 C 1.0414(3) 0.6028(4) 0.4822(2) 0.0433(7) Uani 1 1 d . . . . .
H23A H 1.1263 0.5716 0.5165 0.065 Uiso 1 1 calc R U . . .
H23B H 0.9736 0.5614 0.4975 0.065 Uiso 1 1 calc R U . . .
H23C H 1.0379 0.6846 0.4958 0.065 Uiso 1 1 calc R U . . .
C24 C 0.8093(3) 0.7800(2) 0.3320(2) 0.0336(5) Uani 1 1 d . . . . .
C25 C 0.6747(4) 0.7957(3) 0.2625(3) 0.0466(8) Uani 1 1 d . . . . .
H25A H 0.6423 0.8730 0.2679 0.070 Uiso 1 1 calc R U . . .
H25B H 0.6151 0.7383 0.2722 0.070 Uiso 1 1 calc R U . . .
H25C H 0.6806 0.7859 0.2031 0.070 Uiso 1 1 calc R U . . .
C26 C 0.7974(5) 0.7958(3) 0.4243(3) 0.0532(10) Uani 1 1 d . . . . .
H26A H 0.8840 0.7959 0.4689 0.080 Uiso 1 1 calc R U . . .
H26B H 0.7464 0.7325 0.4363 0.080 Uiso 1 1 calc R U . . .
H26C H 0.7543 0.8690 0.4265 0.080 Uiso 1 1 calc R U . . .
C27 C 0.9036(4) 0.8675(3) 0.3172(4) 0.0616(12) Uani 1 1 d . . . . .
H27A H 0.9228 0.8479 0.2633 0.092 Uiso 1 1 calc R U . . .
H27B H 0.9839 0.8667 0.3680 0.092 Uiso 1 1 calc R U . . .
H27C H 0.8649 0.9444 0.3110 0.092 Uiso 1 1 calc R U . . .
C28 C 0.7276(2) 0.48379(19) 0.48230(15) 0.0265(4) Uani 1 1 d . . . . .
C29 C 0.7368(3) 0.4929(3) 0.63869(17) 0.0353(5) Uani 1 1 d . . . . .
C30 C 0.6795(4) 0.3990(3) 0.6661(2) 0.0441(7) Uani 1 1 d . . . . .
C31 C 0.7255(5) 0.3658(4) 0.7542(3) 0.0547(10) Uani 1 1 d . . . . .
H32 H 0.6868 0.3024 0.7735 0.066 Uiso 1 1 calc R U . . .
C32 C 0.8267(5) 0.4236(4) 0.8139(3) 0.0572(11) Uani 1 1 d . . . . .
H31 H 0.8584 0.3991 0.8739 0.069 Uiso 1 1 calc R U . . .
C33 C 0.8817(4) 0.5162(5) 0.7875(2) 0.0518(9) Uani 1 1 d . . . . .
H30 H 0.9508 0.5558 0.8296 0.062 Uiso 1 1 calc R U . . .
C34 C 0.8378(4) 0.5534(3) 0.6993(2) 0.0407(6) Uani 1 1 d . . . . .
C35 C 0.9004(5) 0.6540(4) 0.6704(3) 0.0566(10) Uani 1 1 d . . . . .
H35A H 0.9455 0.7014 0.7220 0.085 Uiso 1 1 calc R U . . .
H35B H 0.8338 0.7002 0.6275 0.085 Uiso 1 1 calc R U . . .
H35C H 0.9626 0.6260 0.6428 0.085 Uiso 1 1 calc R U . . .
C36 C 0.5708(6) 0.3358(5) 0.6010(4) 0.0647(13) Uani 1 1 d . . . . .
H34A H 0.5032 0.3904 0.5694 0.097 Uiso 1 1 calc R U . . .
H34B H 0.5348 0.2798 0.6324 0.097 Uiso 1 1 calc R U . . .
H34C H 0.6029 0.2956 0.5585 0.097 Uiso 1 1 calc R U . . .
C4A C 0.6382(6) 0.3992(4) 0.0310(3) 0.0317(7) Uani 0.65 1 d . . P . .
C4B C 0.5910(11) 0.4309(10) 0.0272(5) 0.0378(17) Uani 0.35 1 d . . P . .
H200 H 0.686(4) 0.515(4) -0.049(3) 0.026(9) Uiso 1 1 d . . . . .
H201 H 0.671(6) 0.593(6) 0.542(4) 0.062(17) Uiso 1 1 d . . . . .
H202 H 0.506(6) 0.399(6) -0.097(4) 0.063(17) Uiso 1 1 d . . . . .
H203 H 0.446(4) 0.325(3) -0.026(3) 0.048(14) Uiso 1 1 d D . . . .
N1 N 0.7034(2) 0.4920(2) 0.18297(12) 0.0263(3) Uani 1 1 d . . . . .
N2 N 0.5386(3) 0.3540(3) 0.14399(17) 0.0422(6) Uani 1 1 d . . . . .
N3 N 0.8623(3) 0.6353(2) 0.21218(15) 0.0357(5) Uani 1 1 d . . . . .
N4 N 0.6883(3) 0.5301(2) 0.54932(17) 0.0379(5) Uani 1 1 d . . . . .
Ni1 Ni 0.69874(3) 0.50099(2) 0.30026(2) 0.02174(6) Uani 1 1 d . . . . .
O1 O 0.6710(2) 0.5306(2) 0.40700(14) 0.0372(4) Uani 1 1 d . . . . .
O2 O 0.8055(3) 0.4061(3) 0.49734(18) 0.0602(9) Uani 1 1 d . . . . .
P1 P 0.54809(6) 0.36709(5) 0.25157(5) 0.02764(11) Uani 1 1 d . . . . .
P2 P 0.85270(6) 0.62979(5) 0.31498(4) 0.02339(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 N3 1.299(4) . ?
C1 N1 1.384(3) . ?
C1 C2 1.478(4) . ?
C2 C3 1.345(5) . ?
C2 C10 1.496(6) . ?
C3 C4A 1.443(7) . ?
C3 C4B 1.552(12) . ?
C3 H200 0.86(4) . ?
C5 N2 1.296(4) . ?
C5 N1 1.373(3) . ?
C5 C4B 1.466(8) . ?
C5 C4A 1.566(5) . ?
C6 C4A 1.565(8) . ?
C6 C7 1.572(11) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C4B 1.312(10) . ?
C8 C9 1.439(10) . ?
C8 C4A 1.581(7) . ?
C8 H202 0.97(6) . ?
C8 H203 0.965(14) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.521(10) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.521(5) . ?
C12 C15 1.531(5) . ?
C12 C14 1.531(5) . ?
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 C17 1.513(7) . ?
C16 C19 1.521(7) . ?
C16 C18 1.528(10) . ?
C16 P1 1.857(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 1.520(4) . ?
C20 C22 1.527(4) . ?
C20 C21 1.538(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 C27 1.522(5) . ?
C24 C26 1.534(5) . ?
C24 C25 1.536(4) . ?
C24 P2 1.855(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 O2 1.211(3) . ?
C28 O1 1.280(3) . ?
C28 N4 1.388(3) . ?
C29 C34 1.397(5) . ?
C29 C30 1.399(5) . ?
C29 N4 1.418(4) . ?
C30 C31 1.385(6) . ?
C30 C36 1.491(7) . ?
C31 C32 1.377(8) . ?
C31 H32 0.9500 . ?
C32 C33 1.366(7) . ?
C32 H31 0.9500 . ?
C33 C34 1.400(5) . ?
C33 H30 0.9500 . ?
C34 C35 1.504(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H34A 0.9800 . ?
C36 H34B 0.9800 . ?
C36 H34C 0.9800 . ?
N1 Ni1 1.8951(19) . ?
N2 P1 1.695(3) . ?
N3 P2 1.682(2) . ?
N4 H201 0.76(7) . ?
Ni1 O1 1.861(2) . ?
Ni1 P2 2.2080(8) . ?
Ni1 P1 2.2143(9) . ?

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
N3 C1 N1 121.7(2) . . ?
N3 C1 C2 117.6(3) . . ?
N1 C1 C2 120.7(2) . . ?
C3 C2 C1 118.8(3) . . ?
C3 C2 C10 122.7(3) . . ?
C1 C2 C10 118.5(3) . . ?
C2 C3 C4A 123.5(3) . . ?
C2 C3 C4B 121.0(4) . . ?
C4A C3 C4B 23.6(4) . . ?
C2 C3 H200 114(3) . . ?
C4A C3 H200 123(3) . . ?
C4B C3 H200 117(3) . . ?
N2 C5 N1 122.4(2) . . ?
N2 C5 C4B 113.0(5) . . ?
N1 C5 C4B 122.5(5) . . ?
N2 C5 C4A 117.7(3) . . ?
N1 C5 C4A 119.2(3) . . ?
C4B C5 C4A 23.4(4) . . ?
C4A C6 C7 112.6(5) . . ?
C4A C6 H6A 109.1 . . ?
C7 C6 H6A 109.1 . . ?
C4A C6 H6B 109.1 . . ?
C7 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
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 . . ?
C4B C8 C9 93.1(7) . . ?
C4B C8 C4A 22.5(5) . . ?
C9 C8 C4A 115.2(5) . . ?
C4B C8 H202 114(4) . . ?
C9 C8 H202 94(4) . . ?
C4A C8 H202 107(4) . . ?
C4B C8 H203 119(3) . . ?
C9 C8 H203 99(3) . . ?
C4A C8 H203 115(3) . . ?
H202 C8 H203 124(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 . . ?
C2 C10 C11 112.6(5) . . ?
C2 C10 H10A 109.1 . . ?
C11 C10 H10A 109.1 . . ?
C2 C10 H10B 109.1 . . ?
C11 C10 H10B 109.1 . . ?
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 . . ?
C13 C12 C15 110.5(3) . . ?
C13 C12 C14 107.1(3) . . ?
C15 C12 C14 109.2(3) . . ?
C13 C12 P1 104.7(2) . . ?
C15 C12 P1 112.1(3) . . ?
C14 C12 P1 113.1(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 . . ?
C17 C16 C19 108.4(5) . . ?
C17 C16 C18 110.3(5) . . ?
C19 C16 C18 109.3(5) . . ?
C17 C16 P1 113.5(4) . . ?
C19 C16 P1 104.6(3) . . ?
C18 C16 P1 110.5(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 . . ?
C23 C20 C22 109.3(3) . . ?
C23 C20 C21 109.5(3) . . ?
C22 C20 C21 110.1(3) . . ?
C23 C20 P2 111.69(19) . . ?
C22 C20 P2 112.7(2) . . ?
C21 C20 P2 103.49(19) . . ?
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 . . ?
C27 C24 C26 110.2(3) . . ?
C27 C24 C25 110.2(3) . . ?
C26 C24 C25 108.5(3) . . ?
C27 C24 P2 112.9(2) . . ?
C26 C24 P2 111.1(2) . . ?
C25 C24 P2 103.7(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 . . ?
O2 C28 O1 126.5(2) . . ?
O2 C28 N4 120.9(3) . . ?
O1 C28 N4 112.6(2) . . ?
C34 C29 C30 120.6(3) . . ?
C34 C29 N4 119.6(3) . . ?
C30 C29 N4 119.7(3) . . ?
C31 C30 C29 119.1(4) . . ?
C31 C30 C36 120.7(4) . . ?
C29 C30 C36 120.2(4) . . ?
C32 C31 C30 120.6(4) . . ?
C32 C31 H32 119.7 . . ?
C30 C31 H32 119.7 . . ?
C33 C32 C31 120.4(4) . . ?
C33 C32 H31 119.8 . . ?
C31 C32 H31 119.8 . . ?
C32 C33 C34 121.0(4) . . ?
C32 C33 H30 119.5 . . ?
C34 C33 H30 119.5 . . ?
C29 C34 C33 118.3(3) . . ?
C29 C34 C35 121.0(3) . . ?
C33 C34 C35 120.7(4) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C30 C36 H34A 109.5 . . ?
C30 C36 H34B 109.5 . . ?
H34A C36 H34B 109.5 . . ?
C30 C36 H34C 109.5 . . ?
H34A C36 H34C 109.5 . . ?
H34B C36 H34C 109.5 . . ?
C3 C4A C6 110.3(4) . . ?
C3 C4A C5 111.8(3) . . ?
C6 C4A C5 110.4(4) . . ?
C3 C4A C8 108.5(4) . . ?
C6 C4A C8 109.2(4) . . ?
C5 C4A C8 106.5(4) . . ?
C8 C4B C5 130.3(9) . . ?
C8 C4B C3 117.9(7) . . ?
C5 C4B C3 111.3(6) . . ?
C5 N1 C1 120.7(2) . . ?
C5 N1 Ni1 119.74(18) . . ?
C1 N1 Ni1 119.39(16) . . ?
C5 N2 P1 113.0(2) . . ?
C1 N3 P2 113.63(18) . . ?
C28 N4 C29 123.4(2) . . ?
C28 N4 H201 113(5) . . ?
C29 N4 H201 116(5) . . ?
O1 Ni1 N1 169.39(9) . . ?
O1 Ni1 P2 97.22(8) . . ?
N1 Ni1 P2 82.83(7) . . ?
O1 Ni1 P1 97.20(8) . . ?
N1 Ni1 P1 82.66(7) . . ?
P2 Ni1 P1 165.47(3) . . ?
C28 O1 Ni1 127.51(17) . . ?
N2 P1 C16 104.1(2) . . ?
N2 P1 C12 101.07(14) . . ?
C16 P1 C12 113.46(17) . . ?
N2 P1 Ni1 102.12(10) . . ?
C16 P1 Ni1 113.51(13) . . ?
C12 P1 Ni1 119.54(10) . . ?
N3 P2 C24 102.03(14) . . ?
N3 P2 C20 102.85(13) . . ?
C24 P2 C20 113.95(12) . . ?
N3 P2 Ni1 102.29(9) . . ?
C24 P2 Ni1 115.60(10) . . ?
C20 P2 Ni1 117.02(9) . . ?

_refine_diff_density_max         0.902
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.099

