# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1415184'
_audit_update_record             
;
2015-07-26 deposited with the CCDC.
2015-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H60 N Ni O2 P'
_chemical_formula_weight         820.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.8638(3)
_cell_length_b                   16.9433(4)
_cell_length_c                   25.4176(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.390(2)
_cell_angle_gamma                90
_cell_volume                     4628.51(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    290(2)
_cell_measurement_reflns_used    5967
_cell_measurement_theta_min      3.1425
_cell_measurement_theta_max      69.7946

_exptl_crystal_description       block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_F_000             1752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    1.222
_shelx_estimated_absorpt_T_min   0.674
_shelx_estimated_absorpt_T_max   0.775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.95174
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      290(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type  'Gemini S Ultra, Agilent Technologies'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9149
_diffrn_reflns_number            18287
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.145
_diffrn_reflns_theta_max         69.924
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             8386
_reflns_number_gt                6101
_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       'CrysAlisPro (Agilent Technologies)'
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Ortep-3 (L. J. Farrugia, 2001)'
_computing_publication_material  SHELXL-2013

_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)+(0.0793P)²+1.5375P] 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         8386
_refine_ls_number_parameters     551
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0554
_refine_ls_wR_factor_ref         0.1665
_refine_ls_wR_factor_gt          0.1495
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.084
_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
Ni1 Ni 0.16544(4) 0.15715(3) 0.56189(2) 0.05397(16) Uani 1 1 d . . . . .
P1 P 0.27714(12) 0.05415(7) 0.57633(5) 0.0998(4) Uani 1 1 d D U . . .
O1 O 0.14890(18) 0.13716(12) 0.48691(7) 0.0608(5) Uani 1 1 d . . . . .
O2 O 0.0356(2) 0.47362(13) 0.71093(9) 0.0747(6) Uani 1 1 d . . . . .
N1 N 0.0595(2) 0.24869(13) 0.55221(8) 0.0493(5) Uani 1 1 d . . . . .
C21 C -0.0473(3) 0.30147(16) 0.62354(10) 0.0523(6) Uani 1 1 d . . . . .
C36 C 0.2525(2) 0.36352(17) 0.57196(11) 0.0538(6) Uani 1 1 d . . . . .
H36 H 0.2776 0.3081 0.5707 0.065 Uiso 1 1 calc R U . . .
C17 C 0.1423(2) 0.36445(16) 0.60371(10) 0.0501(6) Uani 1 1 d . . . . .
C37 C 0.3661(3) 0.40694(19) 0.60055(12) 0.0615(7) Uani 1 1 d . . . . .
C6 C -0.0164(2) 0.22596(16) 0.45767(10) 0.0488(6) Uani 1 1 d . . . . .
C43 C 0.2156(2) 0.38831(17) 0.51442(11) 0.0540(6) Uani 1 1 d . . . . .
C20 C -0.0541(3) 0.35785(16) 0.66314(11) 0.0565(7) Uani 1 1 d . . . . .
H20 H -0.1192 0.3562 0.6831 0.068 Uiso 1 1 calc R U . . .
C19 C 0.0354(3) 0.41589(16) 0.67267(11) 0.0561(7) Uani 1 1 d . . . . .
C22 C -0.1435(3) 0.23567(16) 0.61313(11) 0.0572(7) Uani 1 1 d . . . . .
H22 H -0.0995 0.1895 0.6021 0.069 Uiso 1 1 calc R U . . .
C5 C -0.1061(2) 0.25442(17) 0.41650(11) 0.0556(6) Uani 1 1 d . . . . .
H5 H -0.1625 0.2924 0.4244 0.067 Uiso 1 1 calc R U . . .
C7 C -0.0108(2) 0.26481(16) 0.50766(10) 0.0494(6) Uani 1 1 d . . . . .
H7 H -0.0645 0.3073 0.5085 0.059 Uiso 1 1 calc R U . . .
C16 C 0.0498(2) 0.30615(15) 0.59347(10) 0.0487(6) Uani 1 1 d . . . . .
C18 C 0.1332(3) 0.41922(17) 0.64332(11) 0.0552(6) Uani 1 1 d . . . . .
H18 H 0.1930 0.4585 0.6503 0.066 Uiso 1 1 calc R U . . .
C1 C 0.0706(2) 0.16700(16) 0.44828(10) 0.0524(6) Uani 1 1 d . . . . .
C48 C 0.2429(3) 0.33988(18) 0.47372(12) 0.0605(7) Uani 1 1 d . . . . .
H48 H 0.2851 0.2927 0.4820 0.073 Uiso 1 1 calc R U . . .
C29 C -0.1956(3) 0.21145(18) 0.66400(12) 0.0686(8) Uani 1 1 d . . . . .
C4 C -0.1129(3) 0.22807(19) 0.36532(11) 0.0611(7) Uani 1 1 d . . . . .
C23 C -0.2458(3) 0.25468(18) 0.56732(11) 0.0580(7) Uani 1 1 d . . . . .
C2 C 0.0712(3) 0.14409(18) 0.39389(11) 0.0620(7) Uani 1 1 d . . . . .
C8 C 0.1720(4) 0.0883(2) 0.37840(14) 0.0854(11) Uani 1 1 d . . . . .
C12 C -0.2104(3) 0.2583(2) 0.32049(13) 0.0783(9) Uani 1 1 d . . . . .
C46 C 0.1201(3) 0.4789(2) 0.44761(14) 0.0769(9) Uani 1 1 d . . . . .
H46 H 0.0799 0.5267 0.4389 0.092 Uiso 1 1 calc R U . . .
C44 C 0.1529(3) 0.4583(2) 0.50060(12) 0.0657(8) Uani 1 1 d . . . . .
H44 H 0.1327 0.4917 0.5271 0.079 Uiso 1 1 calc R U . . .
C35 C -0.0555(3) 0.4683(2) 0.74505(14) 0.0856(11) Uani 1 1 d . . . . .
H35A H -0.1368 0.4698 0.7244 0.128 Uiso 1 1 calc R U . . .
H35B H -0.0464 0.5119 0.7694 0.128 Uiso 1 1 calc R U . . .
H35C H -0.0452 0.4197 0.7646 0.128 Uiso 1 1 calc R U . . .
C3 C -0.0203(3) 0.1742(2) 0.35582(11) 0.0664(8) Uani 1 1 d . . . . .
H3 H -0.0207 0.1575 0.3209 0.080 Uiso 1 1 calc R U . . .
C28 C -0.2971(3) 0.3291(2) 0.55984(14) 0.0724(9) Uani 1 1 d . . . . .
H28 H -0.2695 0.3695 0.5834 0.087 Uiso 1 1 calc R U . . .
C47 C 0.2086(3) 0.3604(2) 0.42112(13) 0.0764(9) Uani 1 1 d . . . . .
H47 H 0.2278 0.3271 0.3944 0.092 Uiso 1 1 calc R U . . .
C42 C 0.4322(3) 0.3738(3) 0.64501(13) 0.0799(10) Uani 1 1 d . . . . .
H42 H 0.4062 0.3259 0.6573 0.096 Uiso 1 1 calc R U . . .
C45 C 0.1462(3) 0.4299(2) 0.40800(14) 0.0804(10) Uani 1 1 d . . . . .
H45 H 0.1220 0.4434 0.3725 0.096 Uiso 1 1 calc R U . . .
C25 C -0.3822(4) 0.2114(3) 0.48932(17) 0.0950(12) Uani 1 1 d . . . . .
H25 H -0.4109 0.1711 0.4659 0.114 Uiso 1 1 calc R U . . .
C41 C 0.5370(4) 0.4101(3) 0.67209(17) 0.1009(14) Uani 1 1 d . . . . .
H41 H 0.5806 0.3864 0.7022 0.121 Uiso 1 1 calc R U . . .
C52 C 0.1947(4) 0.1698(2) 0.63824(13) 0.0966(13) Uani 1 1 d . U . . .
H52A H 0.1658 0.1238 0.6548 0.145 Uiso 1 1 calc R U . . .
H52B H 0.1506 0.2154 0.6480 0.145 Uiso 1 1 calc R U . . .
H52C H 0.2822 0.1765 0.6499 0.145 Uiso 1 1 calc R U . . .
C38 C 0.4077(3) 0.4775(2) 0.58357(19) 0.0945(12) Uani 1 1 d . . . . .
H38 H 0.3648 0.5014 0.5534 0.113 Uiso 1 1 calc R U . . .
C27 C -0.3900(3) 0.3438(3) 0.51711(17) 0.0879(11) Uani 1 1 d . . . . .
H27 H -0.4243 0.3941 0.5125 0.106 Uiso 1 1 calc R U . . .
C24 C -0.2897(3) 0.1961(2) 0.53163(14) 0.0761(9) Uani 1 1 d . . . . .
H24 H -0.2565 0.1455 0.5361 0.091 Uiso 1 1 calc R U . . .
C26 C -0.4314(3) 0.2851(3) 0.48190(17) 0.0914(12) Uani 1 1 d . . . . .
H26 H -0.4926 0.2955 0.4532 0.110 Uiso 1 1 calc R U . . .
C30 C -0.3191(4) 0.2170(3) 0.66872(18) 0.1040(14) Uani 1 1 d . . . . .
H30 H -0.3752 0.2356 0.6403 0.125 Uiso 1 1 calc R U . . .
C34 C -0.1162(5) 0.1821(3) 0.70649(17) 0.1120(16) Uani 1 1 d . . . . .
H34 H -0.0321 0.1763 0.7039 0.134 Uiso 1 1 calc R U . . .
C11 C 0.3012(4) 0.1246(3) 0.3958(2) 0.1189(17) Uani 1 1 d . . . . .
H11A H 0.3071 0.1740 0.3779 0.178 Uiso 1 1 calc R U . . .
H11B H 0.3640 0.0892 0.3869 0.178 Uiso 1 1 calc R U . . .
H11C H 0.3131 0.1332 0.4335 0.178 Uiso 1 1 calc R U . . .
C40 C 0.5762(4) 0.4802(3) 0.6548(2) 0.1121(17) Uani 1 1 d . . . . .
H40 H 0.6460 0.5049 0.6732 0.134 Uiso 1 1 calc R U . . .
C33 C -0.1601(6) 0.1608(3) 0.75353(19) 0.135(2) Uani 1 1 d . . . . .
H33 H -0.1049 0.1422 0.7823 0.162 Uiso 1 1 calc R U . . .
C10 C 0.1589(5) 0.0074(3) 0.40347(18) 0.1175(17) Uani 1 1 d . . . . .
H10A H 0.1662 0.0128 0.4414 0.176 Uiso 1 1 calc R U . . .
H10B H 0.2232 -0.0270 0.3948 0.176 Uiso 1 1 calc R U . . .
H10C H 0.0790 -0.0146 0.3900 0.176 Uiso 1 1 calc R U . . .
C9 C 0.1587(5) 0.0751(3) 0.31806(16) 0.131(2) Uani 1 1 d . . . . .
H9A H 0.0811 0.0492 0.3061 0.196 Uiso 1 1 calc R U . . .
H9B H 0.2261 0.0428 0.3100 0.196 Uiso 1 1 calc R U . . .
H9C H 0.1606 0.1251 0.3004 0.196 Uiso 1 1 calc R U . . .
C39 C 0.5131(4) 0.5140(3) 0.6107(2) 0.1262(19) Uani 1 1 d . . . . .
H39 H 0.5402 0.5618 0.5984 0.151 Uiso 1 1 calc R U . . .
C32 C -0.2820(7) 0.1673(3) 0.7574(2) 0.134(2) Uani 1 1 d . . . . .
H32 H -0.3111 0.1527 0.7886 0.161 Uiso 1 1 calc R U . . .
C31 C -0.3616(6) 0.1951(4) 0.7158(2) 0.139(2) Uani 1 1 d . . . . .
H31 H -0.4457 0.1997 0.7186 0.167 Uiso 1 1 calc R U . . .
C13 C -0.3385(7) 0.2481(7) 0.3370(3) 0.122(2) Uani 0.565(5) 1 d . U P A 2
H13A H -0.3517 0.1935 0.3446 0.182 Uiso 0.565(5) 1 calc R U P A 2
H13B H -0.4009 0.2653 0.3087 0.182 Uiso 0.565(5) 1 calc R U P A 2
H13C H -0.3438 0.2791 0.3682 0.182 Uiso 0.565(5) 1 calc R U P A 2
C15 C -0.2141(10) 0.2085(7) 0.2686(4) 0.123(3) Uani 0.565(5) 1 d . U P A 2
H15A H -0.1392 0.2174 0.2535 0.184 Uiso 0.565(5) 1 calc R U P A 2
H15B H -0.2847 0.2241 0.2435 0.184 Uiso 0.565(5) 1 calc R U P A 2
H15C H -0.2207 0.1535 0.2768 0.184 Uiso 0.565(5) 1 calc R U P A 2
C14 C -0.1834(11) 0.3408(6) 0.3066(5) 0.133(3) Uani 0.565(5) 1 d . U P A 2
H14A H -0.1802 0.3735 0.3376 0.199 Uiso 0.565(5) 1 calc R U P A 2
H14B H -0.2478 0.3595 0.2795 0.199 Uiso 0.565(5) 1 calc R U P A 2
H14C H -0.1048 0.3429 0.2936 0.199 Uiso 0.565(5) 1 calc R U P A 2
C13' C -0.2947(10) 0.3270(9) 0.3396(5) 0.122(2) Uani 0.435(5) 1 d . . P A 1
H13D H -0.3476 0.3055 0.3631 0.182 Uiso 0.435(5) 1 calc R U P A 1
H13E H -0.3449 0.3499 0.3092 0.182 Uiso 0.435(5) 1 calc R U P A 1
H13F H -0.2422 0.3669 0.3579 0.182 Uiso 0.435(5) 1 calc R U P A 1
C15' C -0.2828(13) 0.1934(9) 0.2916(5) 0.123(3) Uani 0.435(5) 1 d . . P A 1
H15D H -0.2268 0.1537 0.2823 0.184 Uiso 0.435(5) 1 calc R U P A 1
H15E H -0.3310 0.2139 0.2599 0.184 Uiso 0.435(5) 1 calc R U P A 1
H15F H -0.3374 0.1707 0.3140 0.184 Uiso 0.435(5) 1 calc R U P A 1
C14' C -0.1380(14) 0.3024(9) 0.2801(6) 0.133(3) Uani 0.435(5) 1 d . . P A 1
H14D H -0.1014 0.3497 0.2963 0.199 Uiso 0.435(5) 1 calc R U P A 1
H14E H -0.1946 0.3158 0.2488 0.199 Uiso 0.435(5) 1 calc R U P A 1
H14F H -0.0737 0.2688 0.2706 0.199 Uiso 0.435(5) 1 calc R U P A 1
C50 C 0.3537(11) 0.0212(7) 0.6370(3) 0.188(4) Uani 0.698(4) 1 d D U P B 2
H50A H 0.4130 0.0602 0.6517 0.282 Uiso 0.698(4) 1 calc R U P B 2
H50B H 0.3962 -0.0273 0.6319 0.282 Uiso 0.698(4) 1 calc R U P B 2
H50C H 0.2943 0.0124 0.6609 0.282 Uiso 0.698(4) 1 calc R U P B 2
C49 C 0.3937(5) 0.0424(4) 0.5303(3) 0.114(2) Uani 0.698(4) 1 d . U P B 2
H49A H 0.3518 0.0318 0.4950 0.172 Uiso 0.698(4) 1 calc R U P B 2
H49B H 0.4483 -0.0007 0.5419 0.172 Uiso 0.698(4) 1 calc R U P B 2
H49C H 0.4414 0.0900 0.5299 0.172 Uiso 0.698(4) 1 calc R U P B 2
C51 C 0.1788(7) -0.0349(3) 0.5544(3) 0.122(2) Uani 0.698(4) 1 d . . P B 2
H51A H 0.1125 -0.0391 0.5754 0.183 Uiso 0.698(4) 1 calc R U P B 2
H51B H 0.2293 -0.0815 0.5590 0.183 Uiso 0.698(4) 1 calc R U P B 2
H51C H 0.1444 -0.0294 0.5176 0.183 Uiso 0.698(4) 1 calc R U P B 2
C51' C 0.2500(18) -0.0089(8) 0.6346(6) 0.122(2) Uani 0.302(4) 1 d D . P B 1
H51D H 0.2557 0.0233 0.6660 0.183 Uiso 0.302(4) 1 calc R U P B 1
H51E H 0.3118 -0.0497 0.6400 0.183 Uiso 0.302(4) 1 calc R U P B 1
H51F H 0.1688 -0.0323 0.6277 0.183 Uiso 0.302(4) 1 calc R U P B 1
C49' C 0.4400(11) 0.0859(9) 0.6093(7) 0.114(2) Uani 0.302(4) 1 d D . P B 1
H49D H 0.4736 0.1235 0.5870 0.172 Uiso 0.302(4) 1 calc R U P B 1
H49E H 0.4934 0.0405 0.6143 0.172 Uiso 0.302(4) 1 calc R U P B 1
H49F H 0.4343 0.1095 0.6432 0.172 Uiso 0.302(4) 1 calc R U P B 1
C50' C 0.3217(19) -0.0194(10) 0.5349(5) 0.188(4) Uani 0.302(4) 1 d D U P B 1
H50D H 0.2846 -0.0686 0.5427 0.282 Uiso 0.302(4) 1 calc R U P B 1
H50E H 0.4107 -0.0245 0.5407 0.282 Uiso 0.302(4) 1 calc R U P B 1
H50F H 0.2943 -0.0055 0.4984 0.282 Uiso 0.302(4) 1 calc R U P B 1


_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
Ni1 O1 1.9183(19) . ?
Ni1 N1 1.926(2) . ?
Ni1 C52 1.932(3) . ?
Ni1 P1 2.1268(10) . ?
P1 C50 1.733(6) . ?
P1 C50' 1.745(9) . ?
P1 C49 1.857(6) . ?
P1 C51' 1.885(14) . ?
P1 C51 1.885(7) . ?
P1 C49' 1.921(13) . ?
O1 C1 1.304(3) . ?
O2 C19 1.379(3) . ?
O2 C35 1.411(4) . ?
N1 C7 1.299(3) . ?
N1 C16 1.446(3) . ?
C21 C16 1.392(4) . ?
C21 C20 1.397(4) . ?
C21 C22 1.525(4) . ?
C36 C43 1.518(4) . ?
C36 C37 1.527(4) . ?
C36 C17 1.538(4) . ?
C36 H36 0.9800 . ?
C17 C18 1.384(4) . ?
C17 C16 1.406(4) . ?
C37 C42 1.367(4) . ?
C37 C38 1.370(5) . ?
C6 C5 1.407(4) . ?
C6 C1 1.419(4) . ?
C6 C7 1.424(4) . ?
C43 C48 1.386(4) . ?
C43 C44 1.388(4) . ?
C20 C19 1.380(4) . ?
C20 H20 0.9300 . ?
C19 C18 1.385(4) . ?
C22 C23 1.522(4) . ?
C22 C29 1.541(4) . ?
C22 H22 0.9800 . ?
C5 C4 1.367(4) . ?
C5 H5 0.9300 . ?
C7 H7 0.9300 . ?
C18 H18 0.9300 . ?
C1 C2 1.437(4) . ?
C48 C47 1.379(4) . ?
C48 H48 0.9300 . ?
C29 C30 1.367(5) . ?
C29 C34 1.373(5) . ?
C4 C3 1.405(4) . ?
C4 C12 1.526(4) . ?
C23 C28 1.380(4) . ?
C23 C24 1.381(4) . ?
C2 C3 1.380(4) . ?
C2 C8 1.541(4) . ?
C8 C10 1.528(6) . ?
C8 C9 1.536(5) . ?
C8 C11 1.536(6) . ?
C12 C15' 1.481(14) . ?
C12 C14 1.483(10) . ?
C12 C13 1.521(9) . ?
C12 C15 1.561(10) . ?
C12 C14' 1.571(15) . ?
C12 C13' 1.601(13) . ?
C46 C45 1.366(5) . ?
C46 C44 1.386(4) . ?
C46 H46 0.9300 . ?
C44 H44 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C3 H3 0.9300 . ?
C28 C27 1.393(5) . ?
C28 H28 0.9300 . ?
C47 C45 1.375(5) . ?
C47 H47 0.9300 . ?
C42 C41 1.386(5) . ?
C42 H42 0.9300 . ?
C45 H45 0.9300 . ?
C25 C26 1.360(6) . ?
C25 C24 1.385(5) . ?
C25 H25 0.9300 . ?
C41 C40 1.356(7) . ?
C41 H41 0.9300 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C38 C39 1.392(5) . ?
C38 H38 0.9300 . ?
C27 C26 1.369(6) . ?
C27 H27 0.9300 . ?
C24 H24 0.9300 . ?
C26 H26 0.9300 . ?
C30 C31 1.395(6) . ?
C30 H30 0.9300 . ?
C34 C33 1.398(6) . ?
C34 H34 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C40 C39 1.354(7) . ?
C40 H40 0.9300 . ?
C33 C32 1.346(8) . ?
C33 H33 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C39 H39 0.9300 . ?
C32 C31 1.350(8) . ?
C32 H32 0.9300 . ?
C31 H31 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C13' H13D 0.9600 . ?
C13' H13E 0.9600 . ?
C13' H13F 0.9600 . ?
C15' H15D 0.9600 . ?
C15' H15E 0.9600 . ?
C15' H15F 0.9600 . ?
C14' H14D 0.9600 . ?
C14' H14E 0.9600 . ?
C14' H14F 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C51' H51D 0.9600 . ?
C51' H51E 0.9600 . ?
C51' H51F 0.9600 . ?
C49' H49D 0.9600 . ?
C49' H49E 0.9600 . ?
C49' H49F 0.9600 . ?
C50' H50D 0.9600 . ?
C50' H50E 0.9600 . ?
C50' H50F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 N1 92.73(8) . . ?
O1 Ni1 C52 174.50(12) . . ?
N1 Ni1 C52 92.68(12) . . ?
O1 Ni1 P1 89.71(7) . . ?
N1 Ni1 P1 176.70(8) . . ?
C52 Ni1 P1 84.93(11) . . ?
C50 P1 C49 104.1(5) . . ?
C50' P1 C51' 99.2(6) . . ?
C50 P1 C51 100.5(5) . . ?
C49 P1 C51 97.9(3) . . ?
C50' P1 C49' 98.3(6) . . ?
C51' P1 C49' 93.1(8) . . ?
C50 P1 Ni1 127.3(4) . . ?
C50' P1 Ni1 133.1(6) . . ?
C49 P1 Ni1 113.8(2) . . ?
C51' P1 Ni1 116.8(5) . . ?
C51 P1 Ni1 108.7(2) . . ?
C49' P1 Ni1 108.1(4) . . ?
C1 O1 Ni1 129.48(17) . . ?
C19 O2 C35 117.4(3) . . ?
C7 N1 C16 113.3(2) . . ?
C7 N1 Ni1 123.03(18) . . ?
C16 N1 Ni1 123.70(16) . . ?
C16 C21 C20 118.7(3) . . ?
C16 C21 C22 120.1(2) . . ?
C20 C21 C22 121.2(2) . . ?
C43 C36 C37 114.0(2) . . ?
C43 C36 C17 112.7(2) . . ?
C37 C36 C17 112.5(2) . . ?
C43 C36 H36 105.6 . . ?
C37 C36 H36 105.6 . . ?
C17 C36 H36 105.6 . . ?
C18 C17 C16 118.7(2) . . ?
C18 C17 C36 122.2(2) . . ?
C16 C17 C36 119.1(2) . . ?
C42 C37 C38 117.4(3) . . ?
C42 C37 C36 119.1(3) . . ?
C38 C37 C36 123.5(3) . . ?
C5 C6 C1 121.5(2) . . ?
C5 C6 C7 116.1(2) . . ?
C1 C6 C7 122.2(2) . . ?
C48 C43 C44 117.9(3) . . ?
C48 C43 C36 120.0(3) . . ?
C44 C43 C36 122.1(3) . . ?
C19 C20 C21 120.2(3) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
O2 C19 C20 123.9(3) . . ?
O2 C19 C18 115.4(3) . . ?
C20 C19 C18 120.7(2) . . ?
C23 C22 C21 112.6(2) . . ?
C23 C22 C29 112.5(3) . . ?
C21 C22 C29 112.0(2) . . ?
C23 C22 H22 106.4 . . ?
C21 C22 H22 106.4 . . ?
C29 C22 H22 106.4 . . ?
C4 C5 C6 122.1(3) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
N1 C7 C6 128.6(2) . . ?
N1 C7 H7 115.7 . . ?
C6 C7 H7 115.7 . . ?
C21 C16 C17 121.1(2) . . ?
C21 C16 N1 120.1(2) . . ?
C17 C16 N1 118.8(2) . . ?
C17 C18 C19 120.5(3) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
O1 C1 C6 121.6(2) . . ?
O1 C1 C2 121.7(2) . . ?
C6 C1 C2 116.7(2) . . ?
C47 C48 C43 121.1(3) . . ?
C47 C48 H48 119.4 . . ?
C43 C48 H48 119.4 . . ?
C30 C29 C34 117.9(4) . . ?
C30 C29 C22 122.7(3) . . ?
C34 C29 C22 119.4(3) . . ?
C5 C4 C3 115.8(3) . . ?
C5 C4 C12 122.5(3) . . ?
C3 C4 C12 121.7(3) . . ?
C28 C23 C24 118.2(3) . . ?
C28 C23 C22 122.2(3) . . ?
C24 C23 C22 119.6(3) . . ?
C3 C2 C1 118.1(3) . . ?
C3 C2 C8 120.9(3) . . ?
C1 C2 C8 121.0(3) . . ?
C10 C8 C9 106.5(4) . . ?
C10 C8 C11 112.1(4) . . ?
C9 C8 C11 107.1(4) . . ?
C10 C8 C2 109.3(3) . . ?
C9 C8 C2 112.2(3) . . ?
C11 C8 C2 109.6(3) . . ?
C14 C12 C13 113.1(7) . . ?
C15' C12 C4 112.4(6) . . ?
C14 C12 C4 110.8(5) . . ?
C13 C12 C4 108.6(4) . . ?
C14 C12 C15 106.8(7) . . ?
C13 C12 C15 105.1(6) . . ?
C4 C12 C15 112.3(5) . . ?
C15' C12 C14' 108.1(8) . . ?
C4 C12 C14' 106.8(5) . . ?
C15' C12 C13' 113.8(8) . . ?
C4 C12 C13' 112.5(4) . . ?
C14' C12 C13' 102.4(8) . . ?
C45 C46 C44 120.7(3) . . ?
C45 C46 H46 119.6 . . ?
C44 C46 H46 119.6 . . ?
C46 C44 C43 120.5(3) . . ?
C46 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
O2 C35 H35A 109.5 . . ?
O2 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O2 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C2 C3 C4 125.5(3) . . ?
C2 C3 H3 117.3 . . ?
C4 C3 H3 117.3 . . ?
C23 C28 C27 120.2(3) . . ?
C23 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C45 C47 C48 120.3(3) . . ?
C45 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
C37 C42 C41 121.5(4) . . ?
C37 C42 H42 119.2 . . ?
C41 C42 H42 119.2 . . ?
C46 C45 C47 119.3(3) . . ?
C46 C45 H45 120.3 . . ?
C47 C45 H45 120.3 . . ?
C26 C25 C24 120.4(4) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C40 C41 C42 120.1(4) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
Ni1 C52 H52A 109.5 . . ?
Ni1 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Ni1 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C37 C38 C39 121.2(4) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
C26 C27 C28 120.7(4) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C23 C24 C25 121.1(4) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C25 C26 C27 119.4(4) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C29 C30 C31 120.6(5) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C29 C34 C33 120.8(5) . . ?
C29 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C39 C40 C41 119.7(4) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?
C32 C33 C34 120.3(5) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
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 . . ?
C40 C39 C38 120.1(5) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C33 C32 C31 119.7(5) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C32 C31 C30 120.7(5) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
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 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 . . ?
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 C13' H13D 109.5 . . ?
C12 C13' H13E 109.5 . . ?
H13D C13' H13E 109.5 . . ?
C12 C13' H13F 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C12 C15' H15D 109.5 . . ?
C12 C15' H15E 109.5 . . ?
H15D C15' H15E 109.5 . . ?
C12 C15' H15F 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
C12 C14' H14D 109.5 . . ?
C12 C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
C12 C14' H14F 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
P1 C50 H50A 109.5 . . ?
P1 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
P1 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
P1 C49 H49A 109.5 . . ?
P1 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
P1 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
P1 C51 H51A 109.5 . . ?
P1 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
P1 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
P1 C51' H51D 109.5 . . ?
P1 C51' H51E 109.5 . . ?
H51D C51' H51E 109.5 . . ?
P1 C51' H51F 109.5 . . ?
H51D C51' H51F 109.5 . . ?
H51E C51' H51F 109.5 . . ?
P1 C49' H49D 109.5 . . ?
P1 C49' H49E 109.5 . . ?
H49D C49' H49E 109.5 . . ?
P1 C49' H49F 109.5 . . ?
H49D C49' H49F 109.5 . . ?
H49E C49' H49F 109.5 . . ?
P1 C50' H50D 109.5 . . ?
P1 C50' H50E 109.5 . . ?
H50D C50' H50E 109.5 . . ?
P1 C50' H50F 109.5 . . ?
H50D C50' H50F 109.5 . . ?
H50E C50' H50F 109.5 . . ?

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
C43 C36 C17 C18 -110.5(3) . . . . ?
C37 C36 C17 C18 20.1(4) . . . . ?
C43 C36 C17 C16 71.7(3) . . . . ?
C37 C36 C17 C16 -157.7(2) . . . . ?
C43 C36 C37 C42 -158.9(3) . . . . ?
C17 C36 C37 C42 71.2(4) . . . . ?
C43 C36 C37 C38 20.0(4) . . . . ?
C17 C36 C37 C38 -110.0(4) . . . . ?
C37 C36 C43 C48 104.0(3) . . . . ?
C17 C36 C43 C48 -126.2(3) . . . . ?
C37 C36 C43 C44 -77.0(3) . . . . ?
C17 C36 C43 C44 52.8(4) . . . . ?
C16 C21 C20 C19 -1.3(4) . . . . ?
C22 C21 C20 C19 178.6(3) . . . . ?
C35 O2 C19 C20 5.6(4) . . . . ?
C35 O2 C19 C18 -174.3(3) . . . . ?
C21 C20 C19 O2 -180.0(3) . . . . ?
C21 C20 C19 C18 0.0(4) . . . . ?
C16 C21 C22 C23 -83.0(3) . . . . ?
C20 C21 C22 C23 97.1(3) . . . . ?
C16 C21 C22 C29 149.1(3) . . . . ?
C20 C21 C22 C29 -30.8(4) . . . . ?
C1 C6 C5 C4 -1.2(4) . . . . ?
C7 C6 C5 C4 173.1(3) . . . . ?
C16 N1 C7 C6 173.6(3) . . . . ?
Ni1 N1 C7 C6 -6.5(4) . . . . ?
C5 C6 C7 N1 177.3(3) . . . . ?
C1 C6 C7 N1 -8.4(4) . . . . ?
C20 C21 C16 C17 2.3(4) . . . . ?
C22 C21 C16 C17 -177.5(2) . . . . ?
C20 C21 C16 N1 180.0(2) . . . . ?
C22 C21 C16 N1 0.1(4) . . . . ?
C18 C17 C16 C21 -2.1(4) . . . . ?
C36 C17 C16 C21 175.8(2) . . . . ?
C18 C17 C16 N1 -179.8(2) . . . . ?
C36 C17 C16 N1 -1.9(3) . . . . ?
C7 N1 C16 C21 82.5(3) . . . . ?
Ni1 N1 C16 C21 -97.4(3) . . . . ?
C7 N1 C16 C17 -99.8(3) . . . . ?
Ni1 N1 C16 C17 80.3(3) . . . . ?
C16 C17 C18 C19 0.8(4) . . . . ?
C36 C17 C18 C19 -177.0(2) . . . . ?
O2 C19 C18 C17 -179.8(3) . . . . ?
C20 C19 C18 C17 0.3(4) . . . . ?
Ni1 O1 C1 C6 3.2(4) . . . . ?
Ni1 O1 C1 C2 -179.3(2) . . . . ?
C5 C6 C1 O1 -175.9(3) . . . . ?
C7 C6 C1 O1 10.1(4) . . . . ?
C5 C6 C1 C2 6.5(4) . . . . ?
C7 C6 C1 C2 -167.5(3) . . . . ?
C44 C43 C48 C47 -0.2(4) . . . . ?
C36 C43 C48 C47 178.9(3) . . . . ?
C23 C22 C29 C30 -8.1(5) . . . . ?
C21 C22 C29 C30 119.8(4) . . . . ?
C23 C22 C29 C34 171.1(3) . . . . ?
C21 C22 C29 C34 -60.9(4) . . . . ?
C6 C5 C4 C3 -3.6(4) . . . . ?
C6 C5 C4 C12 179.6(3) . . . . ?
C21 C22 C23 C28 -40.3(4) . . . . ?
C29 C22 C23 C28 87.4(3) . . . . ?
C21 C22 C23 C24 139.6(3) . . . . ?
C29 C22 C23 C24 -92.7(3) . . . . ?
O1 C1 C2 C3 175.5(3) . . . . ?
C6 C1 C2 C3 -6.8(4) . . . . ?
O1 C1 C2 C8 -5.2(5) . . . . ?
C6 C1 C2 C8 172.4(3) . . . . ?
C3 C2 C8 C10 -115.9(4) . . . . ?
C1 C2 C8 C10 64.9(4) . . . . ?
C3 C2 C8 C9 2.1(5) . . . . ?
C1 C2 C8 C9 -177.1(4) . . . . ?
C3 C2 C8 C11 121.0(4) . . . . ?
C1 C2 C8 C11 -58.2(5) . . . . ?
C5 C4 C12 C15' -126.1(8) . . . . ?
C3 C4 C12 C15' 57.3(8) . . . . ?
C5 C4 C12 C14 71.0(7) . . . . ?
C3 C4 C12 C14 -105.6(7) . . . . ?
C5 C4 C12 C13 -53.8(6) . . . . ?
C3 C4 C12 C13 129.6(6) . . . . ?
C5 C4 C12 C15 -169.7(6) . . . . ?
C3 C4 C12 C15 13.7(7) . . . . ?
C5 C4 C12 C14' 115.5(7) . . . . ?
C3 C4 C12 C14' -61.1(7) . . . . ?
C5 C4 C12 C13' 4.0(8) . . . . ?
C3 C4 C12 C13' -172.6(7) . . . . ?
C45 C46 C44 C43 1.6(5) . . . . ?
C48 C43 C44 C46 -0.6(4) . . . . ?
C36 C43 C44 C46 -179.7(3) . . . . ?
C1 C2 C3 C4 2.2(5) . . . . ?
C8 C2 C3 C4 -177.0(3) . . . . ?
C5 C4 C3 C2 3.1(5) . . . . ?
C12 C4 C3 C2 179.9(3) . . . . ?
C24 C23 C28 C27 -0.3(5) . . . . ?
C22 C23 C28 C27 179.6(3) . . . . ?
C43 C48 C47 C45 0.0(5) . . . . ?
C38 C37 C42 C41 0.2(5) . . . . ?
C36 C37 C42 C41 179.1(3) . . . . ?
C44 C46 C45 C47 -1.7(5) . . . . ?
C48 C47 C45 C46 1.0(5) . . . . ?
C37 C42 C41 C40 0.2(6) . . . . ?
C42 C37 C38 C39 -0.1(6) . . . . ?
C36 C37 C38 C39 -179.0(4) . . . . ?
C23 C28 C27 C26 -0.3(6) . . . . ?
C28 C23 C24 C25 0.2(5) . . . . ?
C22 C23 C24 C25 -179.7(3) . . . . ?
C26 C25 C24 C23 0.4(6) . . . . ?
C24 C25 C26 C27 -1.0(6) . . . . ?
C28 C27 C26 C25 1.0(6) . . . . ?
C34 C29 C30 C31 1.4(7) . . . . ?
C22 C29 C30 C31 -179.3(4) . . . . ?
C30 C29 C34 C33 -1.8(7) . . . . ?
C22 C29 C34 C33 178.9(4) . . . . ?
C42 C41 C40 C39 -0.6(7) . . . . ?
C29 C34 C33 C32 1.4(8) . . . . ?
C41 C40 C39 C38 0.7(8) . . . . ?
C37 C38 C39 C40 -0.3(8) . . . . ?
C34 C33 C32 C31 -0.6(9) . . . . ?
C33 C32 C31 C30 0.2(10) . . . . ?
C29 C30 C31 C32 -0.6(9) . . . . ?

_refine_diff_density_max         0.432
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.042

_shelxl_version_number           2013-4



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene/Hexane'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Efflorescent, Oxygen-sensitive'
####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1415304'
_audit_update_record             
;
2015-07-27 deposited with the CCDC.
2015-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H60 N Ni O P'
_chemical_formula_weight         804.69

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.7570(5)
_cell_length_b                   16.9845(6)
_cell_length_c                   25.3737(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.853(4)
_cell_angle_gamma                90
_cell_volume                     4592.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    4539
_cell_measurement_theta_min      2.8890
_cell_measurement_theta_max      29.0920

_exptl_crystal_description       block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_F_000             1720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.494
_shelx_estimated_absorpt_T_min   0.842
_shelx_estimated_absorpt_T_max   0.899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.98917
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Gemini S Ultra, Agilent Technologies'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9149
_diffrn_reflns_number            25593
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.895
_diffrn_reflns_theta_max         29.156
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.852
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.852
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10561
_reflns_number_gt                6651
_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       'CrysAlisPro (Agilent Technologies)'
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Ortep-3 (L. J. Farrugia, 2001)'
_computing_publication_material  SHELXL-2013

_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)+(0.0593P)²+1.5941P] 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         10561
_refine_ls_number_parameters     522
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_ref         0.1468
_refine_ls_wR_factor_gt          0.1247
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.027
_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
Ni1 Ni 0.66448(3) 0.15711(2) 0.56398(2) 0.04098(12) Uani 1 1 d . . . . .
P1 P 0.77001(9) 0.05046(5) 0.57639(4) 0.0652(3) Uani 1 1 d . . . . .
O1 O 0.65547(18) 0.13952(10) 0.48848(7) 0.0470(5) Uani 1 1 d . . . . .
N1 N 0.5575(2) 0.24865(12) 0.55399(8) 0.0378(5) Uani 1 1 d . . . . .
C22 C 0.4453(3) 0.29927(15) 0.62530(10) 0.0418(6) Uani 1 1 d . . . . .
C24 C 0.7503(3) 0.36320(15) 0.57523(11) 0.0421(6) Uani 1 1 d . . . . .
H24 H 0.7740 0.3078 0.5727 0.050 Uiso 1 1 calc R U . . .
C20 C 0.5261(3) 0.41343(15) 0.67657(11) 0.0459(7) Uani 1 1 d . . . . .
C21 C 0.4375(3) 0.35507(15) 0.66525(11) 0.0465(7) Uani 1 1 d . . . . .
H21 H 0.3704 0.3527 0.6848 0.056 Uiso 1 1 calc R U . . .
C2 C 0.4863(2) 0.22592(14) 0.45898(10) 0.0373(6) Uani 1 1 d . . . . .
C26 C 0.7449(3) 0.34424(18) 0.47671(12) 0.0513(7) Uani 1 1 d . . . . .
H26 H 0.7851 0.2963 0.4843 0.062 Uiso 1 1 calc R U . . .
C4 C 0.5822(3) 0.14734(16) 0.39506(11) 0.0466(7) Uani 1 1 d . . . . .
C19 C 0.6251(3) 0.41682(15) 0.64680(11) 0.0445(7) Uani 1 1 d . . . . .
H19 H 0.6851 0.4562 0.6541 0.053 Uiso 1 1 calc R U . . .
C25 C 0.7164(2) 0.39103(16) 0.51798(11) 0.0441(6) Uani 1 1 d . . . . .
C44 C 0.2480(3) 0.25241(17) 0.56804(12) 0.0477(7) Uani 1 1 d . . . . .
C1 C 0.4883(2) 0.26412(15) 0.50926(10) 0.0384(6) Uani 1 1 d . . . . .
H1 H 0.4324 0.3057 0.5100 0.046 Uiso 1 1 calc R U . . .
C6 C 0.3911(3) 0.22648(16) 0.36646(11) 0.0463(7) Uani 1 1 d . . . . .
C30 C 0.6572(3) 0.46257(18) 0.50536(13) 0.0566(8) Uani 1 1 d . . . . .
H30 H 0.6363 0.4949 0.5324 0.068 Uiso 1 1 calc R U . . .
C18 C 0.6372(2) 0.36314(14) 0.60642(10) 0.0384(6) Uani 1 1 d . . . . .
C7 C 0.3953(3) 0.25251(16) 0.41785(11) 0.0445(6) Uani 1 1 d . . . . .
H7 H 0.3360 0.2890 0.4257 0.053 Uiso 1 1 calc R U . . .
C3 C 0.5769(2) 0.16907(15) 0.44954(10) 0.0394(6) Uani 1 1 d . . . . .
C38 C 0.2960(3) 0.20648(17) 0.66439(12) 0.0557(8) Uani 1 1 d . . . . .
C5 C 0.4881(3) 0.17543(17) 0.35693(11) 0.0505(7) Uani 1 1 d . . . . .
H5 H 0.4894 0.1590 0.3220 0.061 Uiso 1 1 calc R U . . .
C37 C 0.3490(3) 0.23324(16) 0.61429(11) 0.0471(7) Uani 1 1 d . . . . .
H37 H 0.3950 0.1880 0.6028 0.057 Uiso 1 1 calc R U . . .
C32 C 0.8647(3) 0.40345(18) 0.60545(12) 0.0503(7) Uani 1 1 d . . . . .
C17 C 0.5449(2) 0.30512(14) 0.59563(10) 0.0377(6) Uani 1 1 d . . . . .
C12 C 0.2901(3) 0.25421(19) 0.32172(12) 0.0579(8) Uani 1 1 d . . . . .
C23 C 0.5170(3) 0.47041(19) 0.72207(13) 0.0640(9) Uani 1 1 d . . . . .
H23A H 0.5855 0.5071 0.7245 0.096 Uiso 1 1 calc R U . . .
H23B H 0.5208 0.4416 0.7548 0.096 Uiso 1 1 calc R U . . .
H23C H 0.4390 0.4985 0.7156 0.096 Uiso 1 1 calc R U . . .
C45 C 0.1956(3) 0.32689(19) 0.56094(13) 0.0606(8) Uani 1 1 d . . . . .
H45 H 0.2212 0.3667 0.5852 0.073 Uiso 1 1 calc R U . . .
C27 C 0.7148(3) 0.3674(2) 0.42423(13) 0.0684(9) Uani 1 1 d . . . . .
H27 H 0.7333 0.3348 0.3969 0.082 Uiso 1 1 calc R U . . .
C28 C 0.6577(3) 0.4386(2) 0.41256(14) 0.0761(11) Uani 1 1 d . . . . .
H28 H 0.6385 0.4545 0.3773 0.091 Uiso 1 1 calc R U . . .
C49 C 0.2055(3) 0.1947(2) 0.53149(13) 0.0604(8) Uani 1 1 d . . . . .
H49 H 0.2384 0.1442 0.5358 0.072 Uiso 1 1 calc R U . . .
C29 C 0.6289(3) 0.4862(2) 0.45252(15) 0.0692(10) Uani 1 1 d . . . . .
H29 H 0.5903 0.5345 0.4444 0.083 Uiso 1 1 calc R U . . .
C8 C 0.6887(3) 0.0955(2) 0.37941(12) 0.0651(9) Uani 1 1 d . . . . .
C33 C 0.9310(3) 0.3656(2) 0.64816(13) 0.0677(9) Uani 1 1 d . . . . .
H33 H 0.9039 0.3163 0.6579 0.081 Uiso 1 1 calc R U . . .
C48 C 0.1156(3) 0.2107(3) 0.48898(15) 0.0780(11) Uani 1 1 d . . . . .
H48 H 0.0886 0.1710 0.4649 0.094 Uiso 1 1 calc R U . . .
C31 C 0.9090(3) 0.4762(2) 0.59214(17) 0.0805(11) Uani 1 1 d . . . . .
H31 H 0.8674 0.5036 0.5633 0.097 Uiso 1 1 calc R U . . .
C47 C 0.0659(3) 0.2843(3) 0.48181(15) 0.0768(11) Uani 1 1 d . . . . .
H47 H 0.0057 0.2950 0.4527 0.092 Uiso 1 1 calc R U . . .
C34 C 1.0367(4) 0.3981(3) 0.67720(16) 0.0877(12) Uani 1 1 d . . . . .
H34 H 1.0795 0.3709 0.7059 0.105 Uiso 1 1 calc R U . . .
C46 C 0.1050(3) 0.3423(2) 0.51772(16) 0.0733(10) Uani 1 1 d . . . . .
H46 H 0.0705 0.3925 0.5131 0.088 Uiso 1 1 calc R U . . .
C9 C 0.8152(4) 0.1349(3) 0.39861(16) 0.0876(12) Uani 1 1 d . . . . .
H9A H 0.8219 0.1830 0.3793 0.131 Uiso 1 1 calc R U . . .
H9B H 0.8822 0.1001 0.3926 0.131 Uiso 1 1 calc R U . . .
H9C H 0.8208 0.1462 0.4359 0.131 Uiso 1 1 calc R U . . .
C43 C 0.1695(4) 0.2030(2) 0.66746(16) 0.0873(12) Uani 1 1 d . . . . .
H43 H 0.1125 0.2179 0.6383 0.105 Uiso 1 1 calc R U . . .
C39 C 0.3764(4) 0.1827(3) 0.70841(16) 0.0916(13) Uani 1 1 d . . . . .
H39 H 0.4624 0.1827 0.7073 0.110 Uiso 1 1 calc R U . . .
C10 C 0.6809(4) 0.0134(2) 0.40359(16) 0.0954(14) Uani 1 1 d . . . . .
H10A H 0.6882 0.0176 0.4416 0.143 Uiso 1 1 calc R U . . .
H10B H 0.7478 -0.0188 0.3941 0.143 Uiso 1 1 calc R U . . .
H10C H 0.6018 -0.0102 0.3902 0.143 Uiso 1 1 calc R U . . .
C40 C 0.3305(6) 0.1585(3) 0.75486(18) 0.1169(19) Uani 1 1 d . . . . .
H40 H 0.3866 0.1439 0.7844 0.140 Uiso 1 1 calc R U . . .
C11 C 0.6808(4) 0.0848(3) 0.31879(14) 0.1044(16) Uani 1 1 d . . . . .
H11A H 0.6047 0.0574 0.3056 0.157 Uiso 1 1 calc R U . . .
H11B H 0.7516 0.0548 0.3109 0.157 Uiso 1 1 calc R U . . .
H11C H 0.6810 0.1355 0.3020 0.157 Uiso 1 1 calc R U . . .
C16 C 0.6893(4) 0.1676(2) 0.64073(13) 0.0858(13) Uani 1 1 d . . . . .
H16A H 0.6548 0.1225 0.6563 0.129 Uiso 1 1 calc R U . . .
H16B H 0.6480 0.2143 0.6506 0.129 Uiso 1 1 calc R U . . .
H16C H 0.7775 0.1711 0.6533 0.129 Uiso 1 1 calc R U . . .
C42 C 0.1258(5) 0.1774(3) 0.7138(2) 0.1138(17) Uani 1 1 d . . . . .
H42 H 0.0399 0.1746 0.7150 0.137 Uiso 1 1 calc R U . . .
C35 C 1.0776(4) 0.4701(3) 0.6636(2) 0.1008(15) Uani 1 1 d . . . . .
H35 H 1.1482 0.4927 0.6830 0.121 Uiso 1 1 calc R U . . .
C41 C 0.2076(6) 0.1563(3) 0.75724(19) 0.1174(19) Uani 1 1 d . . . . .
H41 H 0.1779 0.1404 0.7883 0.141 Uiso 1 1 calc R U . . .
C51 C 0.8967(4) 0.0409(3) 0.5362(2) 0.1136(17) Uani 1 1 d . . . . .
H51A H 0.8648 0.0502 0.4995 0.170 Uiso 1 1 calc R U . . .
H51B H 0.9311 -0.0113 0.5401 0.170 Uiso 1 1 calc R U . . .
H51C H 0.9610 0.0786 0.5478 0.170 Uiso 1 1 calc R U . . .
C36 C 1.0144(4) 0.5084(3) 0.6214(2) 0.1093(17) Uani 1 1 d . . . . .
H36 H 1.0426 0.5575 0.6119 0.131 Uiso 1 1 calc R U . . .
C50 C 0.6706(5) -0.0338(2) 0.5540(2) 0.1223(19) Uani 1 1 d . . . . .
H50A H 0.6147 -0.0446 0.5796 0.183 Uiso 1 1 calc R U . . .
H50B H 0.7223 -0.0791 0.5506 0.183 Uiso 1 1 calc R U . . .
H50C H 0.6226 -0.0220 0.5202 0.183 Uiso 1 1 calc R U . . .
C52 C 0.8424(8) 0.0168(4) 0.6396(2) 0.212(4) Uani 1 1 d . . . . .
H52A H 0.8999 0.0561 0.6555 0.318 Uiso 1 1 calc R U . . .
H52B H 0.8872 -0.0311 0.6353 0.318 Uiso 1 1 calc R U . . .
H52C H 0.7793 0.0073 0.6622 0.318 Uiso 1 1 calc R U . . .
C13 C 0.1600(5) 0.2443(5) 0.3393(2) 0.102(2) Uani 0.681(4) 1 d . U P A 2
H13A H 0.1469 0.1899 0.3473 0.154 Uiso 0.681(4) 1 calc R U P A 2
H13B H 0.0967 0.2611 0.3112 0.154 Uiso 0.681(4) 1 calc R U P A 2
H13C H 0.1552 0.2755 0.3705 0.154 Uiso 0.681(4) 1 calc R U P A 2
C14 C 0.2862(7) 0.2043(4) 0.2707(3) 0.097(2) Uani 0.681(4) 1 d . U P A 2
H14A H 0.2707 0.1503 0.2787 0.146 Uiso 0.681(4) 1 calc R U P A 2
H14B H 0.3652 0.2085 0.2572 0.146 Uiso 0.681(4) 1 calc R U P A 2
H14C H 0.2203 0.2232 0.2444 0.146 Uiso 0.681(4) 1 calc R U P A 2
C15 C 0.3128(8) 0.3383(4) 0.3086(3) 0.114(3) Uani 0.681(4) 1 d . U P A 2
H15A H 0.2494 0.3555 0.2806 0.171 Uiso 0.681(4) 1 calc R U P A 2
H15B H 0.3939 0.3433 0.2972 0.171 Uiso 0.681(4) 1 calc R U P A 2
H15C H 0.3096 0.3703 0.3396 0.171 Uiso 0.681(4) 1 calc R U P A 2
C13' C 0.2062(12) 0.3247(11) 0.3411(5) 0.102(2) Uani 0.319(4) 1 d . . P A 1
H13D H 0.2604 0.3652 0.3577 0.154 Uiso 0.319(4) 1 calc R U P A 1
H13E H 0.1549 0.3046 0.3662 0.154 Uiso 0.319(4) 1 calc R U P A 1
H13F H 0.1535 0.3463 0.3110 0.154 Uiso 0.319(4) 1 calc R U P A 1
C15' C 0.3644(16) 0.2952(9) 0.2789(7) 0.114(3) Uani 0.319(4) 1 d . . P A 1
H15D H 0.4084 0.3405 0.2946 0.171 Uiso 0.319(4) 1 calc R U P A 1
H15E H 0.3061 0.3113 0.2488 0.171 Uiso 0.319(4) 1 calc R U P A 1
H15F H 0.4234 0.2586 0.2676 0.171 Uiso 0.319(4) 1 calc R U P A 1
C14' C 0.2169(15) 0.1877(9) 0.2970(6) 0.097(2) Uani 0.319(4) 1 d . . P A 1
H14D H 0.1545 0.2068 0.2693 0.146 Uiso 0.319(4) 1 calc R U P A 1
H14E H 0.1766 0.1610 0.3234 0.146 Uiso 0.319(4) 1 calc R U P A 1
H14F H 0.2718 0.1518 0.2823 0.146 Uiso 0.319(4) 1 calc R U P A 1


_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
Ni1 O1 1.9284(18) . ?
Ni1 N1 1.930(2) . ?
Ni1 C16 1.937(3) . ?
Ni1 P1 2.1381(9) . ?
P1 C52 1.780(5) . ?
P1 C51 1.817(4) . ?
P1 C50 1.830(5) . ?
O1 C3 1.309(3) . ?
N1 C1 1.296(3) . ?
N1 C17 1.447(3) . ?
C22 C17 1.394(4) . ?
C22 C21 1.399(4) . ?
C22 C37 1.526(4) . ?
C24 C32 1.521(4) . ?
C24 C25 1.524(4) . ?
C24 C18 1.539(4) . ?
C24 H24 0.9800 . ?
C20 C21 1.378(4) . ?
C20 C19 1.388(4) . ?
C20 C23 1.520(4) . ?
C21 H21 0.9300 . ?
C2 C7 1.405(4) . ?
C2 C3 1.415(4) . ?
C2 C1 1.429(3) . ?
C26 C25 1.382(4) . ?
C26 C27 1.384(4) . ?
C26 H26 0.9300 . ?
C4 C5 1.386(4) . ?
C4 C3 1.439(4) . ?
C4 C8 1.540(4) . ?
C19 C18 1.391(4) . ?
C19 H19 0.9300 . ?
C25 C30 1.389(4) . ?
C44 C49 1.383(4) . ?
C44 C45 1.387(4) . ?
C44 C37 1.522(4) . ?
C1 H1 0.9300 . ?
C6 C7 1.372(4) . ?
C6 C5 1.403(4) . ?
C6 C12 1.534(4) . ?
C30 C29 1.393(4) . ?
C30 H30 0.9300 . ?
C18 C17 1.399(4) . ?
C7 H7 0.9300 . ?
C38 C43 1.375(5) . ?
C38 C39 1.376(5) . ?
C38 C37 1.531(4) . ?
C5 H5 0.9300 . ?
C37 H37 0.9800 . ?
C32 C33 1.373(4) . ?
C32 C31 1.382(5) . ?
C12 C14' 1.467(15) . ?
C12 C15 1.495(7) . ?
C12 C13 1.535(7) . ?
C12 C14 1.543(7) . ?
C12 C15' 1.594(17) . ?
C12 C13' 1.616(15) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C45 C46 1.389(5) . ?
C45 H45 0.9300 . ?
C27 C28 1.369(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.366(5) . ?
C28 H28 0.9300 . ?
C49 C48 1.374(5) . ?
C49 H49 0.9300 . ?
C29 H29 0.9300 . ?
C8 C10 1.531(5) . ?
C8 C9 1.535(5) . ?
C8 C11 1.540(4) . ?
C33 C34 1.382(5) . ?
C33 H33 0.9300 . ?
C48 C47 1.362(5) . ?
C48 H48 0.9300 . ?
C31 C36 1.380(5) . ?
C31 H31 0.9300 . ?
C47 C46 1.369(5) . ?
C47 H47 0.9300 . ?
C34 C35 1.360(6) . ?
C34 H34 0.9300 . ?
C46 H46 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C43 C42 1.394(5) . ?
C43 H43 0.9300 . ?
C39 C40 1.400(6) . ?
C39 H39 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C40 C41 1.333(7) . ?
C40 H40 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C42 C41 1.361(7) . ?
C42 H42 0.9300 . ?
C35 C36 1.354(6) . ?
C35 H35 0.9300 . ?
C41 H41 0.9300 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C36 H36 0.9300 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
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 . ?
C13' H13D 0.9600 . ?
C13' H13E 0.9600 . ?
C13' H13F 0.9600 . ?
C15' H15D 0.9600 . ?
C15' H15E 0.9600 . ?
C15' H15F 0.9600 . ?
C14' H14D 0.9600 . ?
C14' H14E 0.9600 . ?
C14' H14F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 N1 92.64(8) . . ?
O1 Ni1 C16 173.85(12) . . ?
N1 Ni1 C16 93.21(11) . . ?
O1 Ni1 P1 88.20(6) . . ?
N1 Ni1 P1 175.37(7) . . ?
C16 Ni1 P1 86.11(10) . . ?
C52 P1 C51 102.0(3) . . ?
C52 P1 C50 101.2(3) . . ?
C51 P1 C50 101.9(2) . . ?
C52 P1 Ni1 124.27(18) . . ?
C51 P1 Ni1 114.66(15) . . ?
C50 P1 Ni1 109.95(16) . . ?
C3 O1 Ni1 129.06(17) . . ?
C1 N1 C17 113.9(2) . . ?
C1 N1 Ni1 122.61(18) . . ?
C17 N1 Ni1 123.48(16) . . ?
C17 C22 C21 118.0(2) . . ?
C17 C22 C37 120.4(2) . . ?
C21 C22 C37 121.6(2) . . ?
C32 C24 C25 114.4(2) . . ?
C32 C24 C18 112.5(2) . . ?
C25 C24 C18 112.8(2) . . ?
C32 C24 H24 105.4 . . ?
C25 C24 H24 105.4 . . ?
C18 C24 H24 105.4 . . ?
C21 C20 C19 118.5(2) . . ?
C21 C20 C23 120.1(3) . . ?
C19 C20 C23 121.4(3) . . ?
C20 C21 C22 122.0(3) . . ?
C20 C21 H21 119.0 . . ?
C22 C21 H21 119.0 . . ?
C7 C2 C3 121.3(2) . . ?
C7 C2 C1 116.2(2) . . ?
C3 C2 C1 122.3(2) . . ?
C25 C26 C27 121.2(3) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C5 C4 C3 117.5(2) . . ?
C5 C4 C8 121.0(3) . . ?
C3 C4 C8 121.5(2) . . ?
C20 C19 C18 122.0(3) . . ?
C20 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
C26 C25 C30 118.1(3) . . ?
C26 C25 C24 119.7(2) . . ?
C30 C25 C24 122.2(3) . . ?
C49 C44 C45 117.9(3) . . ?
C49 C44 C37 120.1(3) . . ?
C45 C44 C37 122.0(3) . . ?
N1 C1 C2 128.8(2) . . ?
N1 C1 H1 115.6 . . ?
C2 C1 H1 115.6 . . ?
C7 C6 C5 115.7(2) . . ?
C7 C6 C12 122.2(3) . . ?
C5 C6 C12 122.0(3) . . ?
C25 C30 C29 120.5(3) . . ?
C25 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C19 C18 C17 118.1(2) . . ?
C19 C18 C24 122.6(2) . . ?
C17 C18 C24 119.3(2) . . ?
C6 C7 C2 122.1(3) . . ?
C6 C7 H7 118.9 . . ?
C2 C7 H7 118.9 . . ?
O1 C3 C2 121.5(2) . . ?
O1 C3 C4 121.4(2) . . ?
C2 C3 C4 117.1(2) . . ?
C43 C38 C39 117.3(3) . . ?
C43 C38 C37 122.9(3) . . ?
C39 C38 C37 119.8(3) . . ?
C4 C5 C6 125.6(3) . . ?
C4 C5 H5 117.2 . . ?
C6 C5 H5 117.2 . . ?
C44 C37 C22 112.3(2) . . ?
C44 C37 C38 113.3(2) . . ?
C22 C37 C38 112.7(2) . . ?
C44 C37 H37 105.9 . . ?
C22 C37 H37 105.9 . . ?
C38 C37 H37 105.9 . . ?
C33 C32 C31 116.9(3) . . ?
C33 C32 C24 119.0(3) . . ?
C31 C32 C24 124.1(3) . . ?
C22 C17 C18 121.4(2) . . ?
C22 C17 N1 120.2(2) . . ?
C18 C17 N1 118.3(2) . . ?
C14' C12 C6 111.3(6) . . ?
C15 C12 C6 109.7(4) . . ?
C15 C12 C13 110.7(5) . . ?
C6 C12 C13 109.4(3) . . ?
C15 C12 C14 108.9(5) . . ?
C6 C12 C14 112.8(3) . . ?
C13 C12 C14 105.2(4) . . ?
C14' C12 C15' 109.6(9) . . ?
C6 C12 C15' 105.6(6) . . ?
C14' C12 C13' 114.3(9) . . ?
C6 C12 C13' 111.8(5) . . ?
C15' C12 C13' 103.6(9) . . ?
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 . . ?
C44 C45 C46 120.2(3) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C28 C27 C26 119.9(3) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C27 120.2(3) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C48 C49 C44 121.3(3) . . ?
C48 C49 H49 119.3 . . ?
C44 C49 H49 119.3 . . ?
C28 C29 C30 120.1(3) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C10 C8 C9 111.4(3) . . ?
C10 C8 C4 109.5(3) . . ?
C9 C8 C4 109.2(3) . . ?
C10 C8 C11 107.1(3) . . ?
C9 C8 C11 107.1(3) . . ?
C4 C8 C11 112.6(3) . . ?
C32 C33 C34 122.3(4) . . ?
C32 C33 H33 118.9 . . ?
C34 C33 H33 118.9 . . ?
C47 C48 C49 120.5(4) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 H48 119.7 . . ?
C36 C31 C32 120.6(4) . . ?
C36 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C48 C47 C46 119.5(4) . . ?
C48 C47 H47 120.3 . . ?
C46 C47 H47 120.3 . . ?
C35 C34 C33 119.6(4) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C47 C46 C45 120.6(3) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
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 . . ?
C38 C43 C42 120.8(4) . . ?
C38 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C38 C39 C40 121.0(4) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C41 C40 C39 120.8(4) . . ?
C41 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Ni1 C16 H16A 109.5 . . ?
Ni1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Ni1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C41 C42 C43 120.6(5) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C36 C35 C34 119.2(4) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C40 C41 C42 119.4(4) . . ?
C40 C41 H41 120.3 . . ?
C42 C41 H41 120.3 . . ?
P1 C51 H51A 109.5 . . ?
P1 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
P1 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C35 C36 C31 121.4(4) . . ?
C35 C36 H36 119.3 . . ?
C31 C36 H36 119.3 . . ?
P1 C50 H50A 109.5 . . ?
P1 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
P1 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
P1 C52 H52A 109.5 . . ?
P1 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
P1 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
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 . . ?
C12 C13' H13D 109.5 . . ?
C12 C13' H13E 109.5 . . ?
H13D C13' H13E 109.5 . . ?
C12 C13' H13F 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C12 C15' H15D 109.5 . . ?
C12 C15' H15E 109.5 . . ?
H15D C15' H15E 109.5 . . ?
C12 C15' H15F 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
C12 C14' H14D 109.5 . . ?
C12 C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
C12 C14' H14F 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?

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
C19 C20 C21 C22 0.7(4) . . . . ?
C23 C20 C21 C22 -177.1(3) . . . . ?
C17 C22 C21 C20 -1.6(4) . . . . ?
C37 C22 C21 C20 178.0(3) . . . . ?
C21 C20 C19 C18 -0.3(4) . . . . ?
C23 C20 C19 C18 177.4(3) . . . . ?
C27 C26 C25 C30 -0.5(4) . . . . ?
C27 C26 C25 C24 179.6(3) . . . . ?
C32 C24 C25 C26 103.7(3) . . . . ?
C18 C24 C25 C26 -125.9(3) . . . . ?
C32 C24 C25 C30 -76.2(3) . . . . ?
C18 C24 C25 C30 54.1(3) . . . . ?
C17 N1 C1 C2 173.3(3) . . . . ?
Ni1 N1 C1 C2 -8.0(4) . . . . ?
C7 C2 C1 N1 176.2(3) . . . . ?
C3 C2 C1 N1 -8.8(4) . . . . ?
C26 C25 C30 C29 -0.6(4) . . . . ?
C24 C25 C30 C29 179.4(3) . . . . ?
C20 C19 C18 C17 0.9(4) . . . . ?
C20 C19 C18 C24 -176.4(2) . . . . ?
C32 C24 C18 C19 22.0(4) . . . . ?
C25 C24 C18 C19 -109.3(3) . . . . ?
C32 C24 C18 C17 -155.3(2) . . . . ?
C25 C24 C18 C17 73.5(3) . . . . ?
C5 C6 C7 C2 -3.9(4) . . . . ?
C12 C6 C7 C2 178.7(3) . . . . ?
C3 C2 C7 C6 -1.6(4) . . . . ?
C1 C2 C7 C6 173.4(3) . . . . ?
Ni1 O1 C3 C2 4.2(4) . . . . ?
Ni1 O1 C3 C4 -178.24(19) . . . . ?
C7 C2 C3 O1 -174.5(2) . . . . ?
C1 C2 C3 O1 10.8(4) . . . . ?
C7 C2 C3 C4 7.9(4) . . . . ?
C1 C2 C3 C4 -166.9(2) . . . . ?
C5 C4 C3 O1 173.9(3) . . . . ?
C8 C4 C3 O1 -6.7(4) . . . . ?
C5 C4 C3 C2 -8.4(4) . . . . ?
C8 C4 C3 C2 171.0(3) . . . . ?
C3 C4 C5 C6 3.2(4) . . . . ?
C8 C4 C5 C6 -176.2(3) . . . . ?
C7 C6 C5 C4 3.0(4) . . . . ?
C12 C6 C5 C4 -179.6(3) . . . . ?
C49 C44 C37 C22 139.3(3) . . . . ?
C45 C44 C37 C22 -40.8(4) . . . . ?
C49 C44 C37 C38 -91.5(3) . . . . ?
C45 C44 C37 C38 88.4(3) . . . . ?
C17 C22 C37 C44 -82.6(3) . . . . ?
C21 C22 C37 C44 97.9(3) . . . . ?
C17 C22 C37 C38 148.0(3) . . . . ?
C21 C22 C37 C38 -31.6(4) . . . . ?
C43 C38 C37 C44 -2.2(4) . . . . ?
C39 C38 C37 C44 176.2(3) . . . . ?
C43 C38 C37 C22 126.8(3) . . . . ?
C39 C38 C37 C22 -54.9(4) . . . . ?
C25 C24 C32 C33 -156.1(3) . . . . ?
C18 C24 C32 C33 73.5(3) . . . . ?
C25 C24 C32 C31 22.6(4) . . . . ?
C18 C24 C32 C31 -107.9(3) . . . . ?
C21 C22 C17 C18 2.3(4) . . . . ?
C37 C22 C17 C18 -177.3(2) . . . . ?
C21 C22 C17 N1 179.8(2) . . . . ?
C37 C22 C17 N1 0.2(4) . . . . ?
C19 C18 C17 C22 -1.9(4) . . . . ?
C24 C18 C17 C22 175.5(2) . . . . ?
C19 C18 C17 N1 -179.4(2) . . . . ?
C24 C18 C17 N1 -2.0(3) . . . . ?
C1 N1 C17 C22 82.2(3) . . . . ?
Ni1 N1 C17 C22 -96.6(3) . . . . ?
C1 N1 C17 C18 -100.3(3) . . . . ?
Ni1 N1 C17 C18 81.0(3) . . . . ?
C7 C6 C12 C14' -121.0(8) . . . . ?
C5 C6 C12 C14' 61.7(8) . . . . ?
C7 C6 C12 C15 70.8(5) . . . . ?
C5 C6 C12 C15 -106.4(5) . . . . ?
C7 C6 C12 C13 -50.8(5) . . . . ?
C5 C6 C12 C13 132.0(4) . . . . ?
C7 C6 C12 C14 -167.5(4) . . . . ?
C5 C6 C12 C14 15.2(5) . . . . ?
C7 C6 C12 C15' 120.1(8) . . . . ?
C5 C6 C12 C15' -57.1(8) . . . . ?
C7 C6 C12 C13' 8.1(8) . . . . ?
C5 C6 C12 C13' -169.1(7) . . . . ?
C49 C44 C45 C46 -1.1(5) . . . . ?
C37 C44 C45 C46 179.0(3) . . . . ?
C25 C26 C27 C28 1.2(5) . . . . ?
C26 C27 C28 C29 -0.9(6) . . . . ?
C45 C44 C49 C48 1.0(5) . . . . ?
C37 C44 C49 C48 -179.1(3) . . . . ?
C27 C28 C29 C30 -0.2(6) . . . . ?
C25 C30 C29 C28 0.9(5) . . . . ?
C5 C4 C8 C10 -115.4(3) . . . . ?
C3 C4 C8 C10 65.2(4) . . . . ?
C5 C4 C8 C9 122.4(3) . . . . ?
C3 C4 C8 C9 -57.0(4) . . . . ?
C5 C4 C8 C11 3.6(5) . . . . ?
C3 C4 C8 C11 -175.8(3) . . . . ?
C31 C32 C33 C34 0.6(5) . . . . ?
C24 C32 C33 C34 179.3(3) . . . . ?
C44 C49 C48 C47 -0.1(6) . . . . ?
C33 C32 C31 C36 -0.7(6) . . . . ?
C24 C32 C31 C36 -179.4(4) . . . . ?
C49 C48 C47 C46 -0.8(6) . . . . ?
C32 C33 C34 C35 0.0(6) . . . . ?
C48 C47 C46 C45 0.6(6) . . . . ?
C44 C45 C46 C47 0.3(5) . . . . ?
C39 C38 C43 C42 0.9(6) . . . . ?
C37 C38 C43 C42 179.3(4) . . . . ?
C43 C38 C39 C40 -2.1(6) . . . . ?
C37 C38 C39 C40 179.5(4) . . . . ?
C38 C39 C40 C41 1.5(8) . . . . ?
C38 C43 C42 C41 0.9(8) . . . . ?
C33 C34 C35 C36 -0.5(7) . . . . ?
C39 C40 C41 C42 0.4(8) . . . . ?
C43 C42 C41 C40 -1.6(9) . . . . ?
C34 C35 C36 C31 0.4(8) . . . . ?
C32 C31 C36 C35 0.2(7) . . . . ?

_refine_diff_density_max         0.363
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.049

_shelxl_version_number           2013-4



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene/Hexane'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Efflorescent, Oxygen-sensitive'
