# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_e1464a_sq
_database_code_depnum_ccdc_archive 'CCDC 2035886'
loop_
_audit_author_name
_audit_author_address
'Andrzej Wojtczak'
;Nicolaus Copernicus University
Poland
;
_audit_update_record             
;
2020-10-07 deposited with the CCDC.	2021-03-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C70 H88 N4 Ni O4'
_chemical_formula_sum            'C70 H88 N4 Ni O4'
_chemical_formula_weight         1108.15

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'
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                   18.1423(6)
_cell_length_b                   17.5195(5)
_cell_length_c                   23.9371(9)
_cell_angle_alpha                90
_cell_angle_beta                 106.001(3)
_cell_angle_gamma                90
_cell_volume                     7313.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    13911
_cell_measurement_theta_min      2.3000
_cell_measurement_theta_max      26.6120

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.006
_exptl_crystal_F_000             2384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.793
_exptl_crystal_size_mid          0.564
_exptl_crystal_size_min          0.517
_exptl_absorpt_coefficient_mu    0.308
_shelx_estimated_absorpt_T_min   0.792
_shelx_estimated_absorpt_T_max   0.857
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_process_details   'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_exptl_absorpt_special_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Oxford Sapphire CCD'
_diffrn_measurement_method       θ/2θ
_diffrn_detector_area_resol_mean 8.2564
_diffrn_reflns_number            52213
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.325
_diffrn_reflns_theta_max         28.366
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16548
_reflns_number_gt                10626
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  'CIFTAB-2017 (Sheldrick, 2017)'
_refine_special_details          
;Voids (18.4% of the unit cell) with no interpretable electron density. 
SQUEEZE was used to analyze the Solvent Accessible Voids. Procedure:
A.L.Spek (2015). Acta Cryst. C71, 9-18
For Solvent Accessible Volume = 1344, Electrons Found in S.A.V. = 24,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0646P)²+4.4837P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16548
_refine_ls_number_parameters     712
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0614
_refine_ls_wR_factor_ref         0.1716
_refine_ls_wR_factor_gt          0.1418
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.002
_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 0.54759(2) 0.26412(2) 0.19404(2) 0.04324(11) Uani 1 1 d . . . . .
O1 O 0.49207(10) 0.35749(11) 0.15076(8) 0.0532(5) Uani 1 1 d . . . . .
C1 C 0.42143(14) 0.35859(17) 0.15141(12) 0.0507(6) Uani 1 1 d . . . . .
C2 C 0.37541(16) 0.42724(19) 0.14119(13) 0.0618(8) Uani 1 1 d . . . . .
C3 C 0.30098(18) 0.4206(2) 0.14394(15) 0.0736(9) Uani 1 1 d . . . . .
H3A H 0.270947 0.464484 0.137724 0.088 Uiso 1 1 calc R U . . .
C4 C 0.26634(17) 0.3515(2) 0.15561(14) 0.0739(10) Uani 1 1 d . . . . .
C5 C 0.30911(16) 0.2860(2) 0.16412(13) 0.0665(9) Uani 1 1 d . . . . .
H5A H 0.286764 0.240381 0.170760 0.080 Uiso 1 1 calc R U . . .
C6 C 0.38741(14) 0.28649(18) 0.16301(12) 0.0516(7) Uani 1 1 d . . . . .
N1 N 0.43760(12) 0.22761(13) 0.17669(10) 0.0493(5) Uani 1 1 d . . . . .
C7 C 0.41501(16) 0.15105(17) 0.17333(12) 0.0542(7) Uani 1 1 d . . . . .
C8 C 0.3508(2) 0.1235(2) 0.13018(15) 0.0778(10) Uani 1 1 d . . . . .
H8A H 0.321174 0.157429 0.103292 0.093 Uiso 1 1 calc R U . . .
C9 C 0.3313(3) 0.0474(3) 0.12720(18) 0.1060(15) Uani 1 1 d . . . . .
H9A H 0.288953 0.030747 0.098106 0.127 Uiso 1 1 calc R U . . .
C10 C 0.3730(3) -0.0043(3) 0.16633(19) 0.1156(18) Uani 1 1 d . . . . .
H10A H 0.358304 -0.055314 0.164498 0.139 Uiso 1 1 calc R U . . .
C11 C 0.4374(2) 0.0203(2) 0.20867(16) 0.0872(12) Uani 1 1 d . . . . .
H11A H 0.466197 -0.014614 0.235130 0.105 Uiso 1 1 calc R U . . .
C12 C 0.45950(17) 0.09677(17) 0.21197(12) 0.0585(7) Uani 1 1 d . . . . .
C13 C 0.53044(16) 0.11837(16) 0.25587(12) 0.0504(6) Uani 1 1 d . . . . .
N2 N 0.58107(12) 0.16943(13) 0.25220(10) 0.0492(5) Uani 1 1 d . . . . .
C14 C 0.63944(15) 0.16389(14) 0.30502(11) 0.0460(6) Uani 1 1 d . . . . .
C15 C 0.70925(15) 0.20231(16) 0.32447(13) 0.0543(7) Uani 1 1 d . . . . .
H15A H 0.723804 0.239247 0.301701 0.065 Uiso 1 1 calc R U . . .
C16 C 0.75640(16) 0.18330(17) 0.37929(14) 0.0592(7) Uani 1 1 d . . . . .
C17 C 0.73143(17) 0.12767(18) 0.41223(14) 0.0624(8) Uani 1 1 d . . . . .
H17A H 0.763641 0.116464 0.448816 0.075 Uiso 1 1 calc R U . . .
C18 C 0.66220(17) 0.08781(17) 0.39453(12) 0.0555(7) Uani 1 1 d . . . . .
C19 C 0.61853(15) 0.10846(16) 0.33872(12) 0.0486(6) Uani 1 1 d . . . . .
O2 O 0.54832(11) 0.07849(11) 0.30716(8) 0.0538(5) Uani 1 1 d . . . . .
C20 C 0.41177(19) 0.50284(19) 0.12990(18) 0.0765(10) Uani 1 1 d . . . . .
C21 C 0.4384(2) 0.4971(2) 0.07467(19) 0.0979(13) Uani 1 1 d . . . . .
H21A H 0.460982 0.544618 0.068153 0.118 Uiso 1 1 calc R U . . .
H21B H 0.475691 0.457002 0.079108 0.118 Uiso 1 1 calc R U . . .
H21C H 0.395259 0.485927 0.042126 0.118 Uiso 1 1 calc R U . . .
C22 C 0.4810(2) 0.5210(2) 0.1831(2) 0.1032(14) Uani 1 1 d . . . . .
H22A H 0.463713 0.524506 0.217484 0.124 Uiso 1 1 calc R U . . .
H22B H 0.518495 0.481076 0.187870 0.124 Uiso 1 1 calc R U . . .
H22C H 0.503643 0.568663 0.176853 0.124 Uiso 1 1 calc R U . . .
C23 C 0.3547(2) 0.5704(2) 0.1227(2) 0.1218(18) Uani 1 1 d . . . . .
H23A H 0.337332 0.574916 0.156976 0.146 Uiso 1 1 calc R U . . .
H23B H 0.379796 0.616820 0.116945 0.146 Uiso 1 1 calc R U . . .
H23C H 0.311544 0.561383 0.089636 0.146 Uiso 1 1 calc R U . . .
C24 C 0.1833(2) 0.3523(3) 0.16075(19) 0.1028(15) Uani 1 1 d . . . . .
C25 C 0.1290(3) 0.3749(6) 0.1059(3) 0.263(6) Uani 1 1 d . . . . .
H25A H 0.136455 0.343473 0.075081 0.395 Uiso 1 1 calc R U . . .
H25B H 0.077583 0.368512 0.108755 0.395 Uiso 1 1 calc R U . . .
H25C H 0.137292 0.427386 0.097990 0.395 Uiso 1 1 calc R U . . .
C26 C 0.1577(3) 0.2702(5) 0.1744(3) 0.189(3) Uani 1 1 d . . . . .
H26A H 0.191507 0.252236 0.210273 0.284 Uiso 1 1 calc R U . . .
H26B H 0.106219 0.272260 0.177850 0.284 Uiso 1 1 calc R U . . .
H26C H 0.159690 0.236059 0.143529 0.284 Uiso 1 1 calc R U . . .
C27 C 0.1797(4) 0.3951(6) 0.2131(3) 0.235(5) Uani 1 1 d . . . . .
H27A H 0.217646 0.375552 0.246295 0.352 Uiso 1 1 calc R U . . .
H27B H 0.189399 0.448133 0.208088 0.352 Uiso 1 1 calc R U . . .
H27C H 0.129690 0.389260 0.218854 0.352 Uiso 1 1 calc R U . . .
C28 C 0.83661(19) 0.2204(2) 0.40133(18) 0.0820(11) Uani 1 1 d . . . . .
C29 C 0.8926(3) 0.1715(5) 0.3863(5) 0.307(7) Uani 1 1 d . . . . .
H29A H 0.888398 0.120753 0.400280 0.368 Uiso 1 1 calc R U . . .
H29B H 0.883203 0.170338 0.344810 0.368 Uiso 1 1 calc R U . . .
H29C H 0.943153 0.190881 0.403760 0.368 Uiso 1 1 calc R U . . .
C30 C 0.8386(3) 0.2994(3) 0.3817(4) 0.212(4) Uani 1 1 d . . . . .
H30A H 0.800336 0.328748 0.392941 0.255 Uiso 1 1 calc R U . . .
H30B H 0.888291 0.320801 0.399108 0.255 Uiso 1 1 calc R U . . .
H30C H 0.828340 0.300258 0.340157 0.255 Uiso 1 1 calc R U . . .
C31 C 0.8602(4) 0.2267(6) 0.4675(3) 0.244(5) Uani 1 1 d . . . . .
H31A H 0.824493 0.258822 0.479524 0.293 Uiso 1 1 calc R U . . .
H31B H 0.860290 0.176832 0.484178 0.293 Uiso 1 1 calc R U . . .
H31C H 0.910651 0.248363 0.480485 0.293 Uiso 1 1 calc R U . . .
C32 C 0.6361(2) 0.0284(2) 0.43136(14) 0.0725(9) Uani 1 1 d . . . . .
C33 C 0.6137(3) -0.0457(3) 0.3978(2) 0.1258(18) Uani 1 1 d . . . . .
H33A H 0.575430 -0.035430 0.361948 0.189 Uiso 1 1 calc R U . . .
H33B H 0.658050 -0.067707 0.389595 0.189 Uiso 1 1 calc R U . . .
H33C H 0.593449 -0.080777 0.420624 0.189 Uiso 1 1 calc R U . . .
C34 C 0.5628(3) 0.0595(3) 0.4449(2) 0.1196(17) Uani 1 1 d . . . . .
H34A H 0.524240 0.069466 0.409216 0.179 Uiso 1 1 calc R U . . .
H34B H 0.544049 0.022409 0.467157 0.179 Uiso 1 1 calc R U . . .
H34C H 0.574859 0.105965 0.466860 0.179 Uiso 1 1 calc R U . . .
C35 C 0.6964(3) 0.0130(4) 0.4880(2) 0.142(2) Uani 1 1 d . . . . .
H35A H 0.677657 -0.024645 0.509810 0.213 Uiso 1 1 calc R U . . .
H35B H 0.742221 -0.005469 0.479945 0.213 Uiso 1 1 calc R U . . .
H35C H 0.707517 0.059362 0.510090 0.213 Uiso 1 1 calc R U . . .
O41 O 0.57026(10) 0.20142(11) 0.12876(8) 0.0521(5) Uani 1 1 d . . . . .
C41 C 0.64218(15) 0.20139(15) 0.13246(11) 0.0449(6) Uani 1 1 d . . . . .
C42 C 0.67700(17) 0.14910(17) 0.10011(12) 0.0558(7) Uani 1 1 d . . . . .
C43 C 0.75446(17) 0.15449(17) 0.10776(13) 0.0584(7) Uani 1 1 d . . . . .
H43A H 0.776482 0.121511 0.086493 0.070 Uiso 1 1 calc R U . . .
C44 C 0.80392(15) 0.20719(17) 0.14609(12) 0.0515(6) Uani 1 1 d . . . . .
C45 C 0.77147(14) 0.25821(15) 0.17602(12) 0.0464(6) Uani 1 1 d . . . . .
H45A H 0.802551 0.293527 0.200642 0.056 Uiso 1 1 calc R U . . .
C46 C 0.69140(14) 0.25798(14) 0.17001(11) 0.0408(5) Uani 1 1 d . . . . .
N41 N 0.65342(11) 0.30423(11) 0.19853(9) 0.0409(5) Uani 1 1 d . . . . .
C47 C 0.68232(13) 0.37514(14) 0.22058(11) 0.0422(6) Uani 1 1 d . . . . .
C48 C 0.72428(18) 0.42139(17) 0.19263(14) 0.0612(8) Uani 1 1 d . . . . .
H48A H 0.734011 0.404048 0.158632 0.073 Uiso 1 1 calc R U . . .
C49 C 0.7516(2) 0.49234(19) 0.21443(17) 0.0785(10) Uani 1 1 d . . . . .
H49A H 0.778372 0.522258 0.194536 0.094 Uiso 1 1 calc R U . . .
C50 C 0.7394(2) 0.51904(19) 0.26557(17) 0.0790(11) Uani 1 1 d . . . . .
H50A H 0.759963 0.565513 0.281181 0.095 Uiso 1 1 calc R U . . .
C51 C 0.69633(18) 0.47591(17) 0.29303(13) 0.0597(8) Uani 1 1 d . . . . .
H51A H 0.687864 0.493833 0.327311 0.072 Uiso 1 1 calc R U . . .
C52 C 0.66494(14) 0.40543(14) 0.27040(11) 0.0427(6) Uani 1 1 d . . . . .
C53 C 0.61226(14) 0.36719(14) 0.29800(11) 0.0418(6) Uani 1 1 d . . . . .
N42 N 0.55441(12) 0.32247(12) 0.27447(9) 0.0446(5) Uani 1 1 d . . . . .
C54 C 0.51981(15) 0.30657(16) 0.31945(11) 0.0470(6) Uani 1 1 d . . . . .
C55 C 0.45520(16) 0.26371(18) 0.31932(13) 0.0577(7) Uani 1 1 d . . . . .
H55A H 0.427027 0.238923 0.285887 0.069 Uiso 1 1 calc R U . . .
C56 C 0.43410(17) 0.25915(19) 0.37106(14) 0.0627(8) Uani 1 1 d . . . . .
C57 C 0.47925(18) 0.2969(2) 0.42049(13) 0.0667(8) Uani 1 1 d . . . . .
H57A H 0.464596 0.292431 0.454641 0.080 Uiso 1 1 calc R U . . .
C58 C 0.54430(17) 0.34055(18) 0.42252(12) 0.0582(7) Uani 1 1 d . . . . .
C59 C 0.56116(15) 0.34401(16) 0.36905(12) 0.0497(6) Uani 1 1 d . . . . .
O42 O 0.62058(10) 0.38342(11) 0.35544(8) 0.0505(4) Uani 1 1 d . . . . .
C60 C 0.6250(2) 0.0912(2) 0.05853(17) 0.0834(11) Uani 1 1 d . . . . .
C61 C 0.5659(3) 0.1358(3) 0.01103(18) 0.1183(17) Uani 1 1 d . . . . .
H61A H 0.592296 0.168045 -0.009594 0.142 Uiso 1 1 calc R U . . .
H61B H 0.533915 0.100532 -0.015590 0.142 Uiso 1 1 calc R U . . .
H61C H 0.534793 0.166645 0.028722 0.142 Uiso 1 1 calc R U . . .
C62 C 0.5846(3) 0.0390(2) 0.0925(2) 0.1108(16) Uani 1 1 d . . . . .
H62A H 0.622309 0.011823 0.121734 0.133 Uiso 1 1 calc R U . . .
H62B H 0.553563 0.069313 0.110558 0.133 Uiso 1 1 calc R U . . .
H62C H 0.552684 0.003200 0.066246 0.133 Uiso 1 1 calc R U . . .
C63 C 0.6723(3) 0.0394(3) 0.0290(2) 0.136(2) Uani 1 1 d . . . . .
H63A H 0.698351 0.070356 0.007379 0.164 Uiso 1 1 calc R U . . .
H63B H 0.709189 0.011275 0.058192 0.164 Uiso 1 1 calc R U . . .
H63C H 0.638574 0.004502 0.003218 0.164 Uiso 1 1 calc R U . . .
C64 C 0.89021(17) 0.2063(2) 0.15126(16) 0.0675(9) Uani 1 1 d . . . . .
C65 C 0.9342(2) 0.2649(3) 0.1959(2) 0.0995(14) Uani 1 1 d . . . . .
H65A H 0.987745 0.262771 0.197910 0.119 Uiso 1 1 calc R U . . .
H65B H 0.914932 0.315203 0.184237 0.119 Uiso 1 1 calc R U . . .
H65C H 0.927387 0.253438 0.233350 0.119 Uiso 1 1 calc R U . . .
C66 C 0.9020(3) 0.2270(3) 0.0917(2) 0.1061(15) Uani 1 1 d . . . . .
H66A H 0.955807 0.226661 0.094408 0.159 Uiso 1 1 calc R U . . .
H66B H 0.876123 0.190316 0.063225 0.159 Uiso 1 1 calc R U . . .
H66C H 0.881465 0.276926 0.080334 0.159 Uiso 1 1 calc R U . . .
C67 C 0.9240(2) 0.1267(3) 0.1693(3) 0.1183(17) Uani 1 1 d . . . . .
H67A H 0.977921 0.127115 0.172289 0.177 Uiso 1 1 calc R U . . .
H67B H 0.916479 0.113219 0.206163 0.177 Uiso 1 1 calc R U . . .
H67C H 0.898861 0.089946 0.140561 0.177 Uiso 1 1 calc R U . . .
C68 C 0.3602(2) 0.2170(3) 0.37370(17) 0.0860(12) Uani 1 1 d . . . . .
C69 C 0.3725(3) 0.1707(3) 0.4285(2) 0.134(2) Uani 1 1 d . . . . .
H69A H 0.390985 0.203338 0.461601 0.161 Uiso 1 1 calc R U . . .
H69B H 0.324831 0.147980 0.429765 0.161 Uiso 1 1 calc R U . . .
H69C H 0.409441 0.131323 0.428984 0.161 Uiso 1 1 calc R U . . .
C70 C 0.3312(4) 0.1645(4) 0.3223(2) 0.195(4) Uani 1 1 d . . . . .
H70A H 0.323041 0.193179 0.286992 0.234 Uiso 1 1 calc R U . . .
H70B H 0.368300 0.125116 0.323286 0.234 Uiso 1 1 calc R U . . .
H70C H 0.283690 0.141773 0.324066 0.234 Uiso 1 1 calc R U . . .
C71 C 0.2995(3) 0.2767(4) 0.3734(4) 0.217(4) Uani 1 1 d . . . . .
H71A H 0.290689 0.306939 0.338725 0.260 Uiso 1 1 calc R U . . .
H71B H 0.252696 0.251837 0.374336 0.260 Uiso 1 1 calc R U . . .
H71C H 0.316717 0.308961 0.406831 0.260 Uiso 1 1 calc R U . . .
C72 C 0.5946(2) 0.3793(2) 0.47734(14) 0.0806(11) Uani 1 1 d . . . . .
C73 C 0.5614(3) 0.3693(3) 0.52958(16) 0.1172(17) Uani 1 1 d . . . . .
H73A H 0.511154 0.391575 0.520664 0.141 Uiso 1 1 calc R U . . .
H73B H 0.558145 0.315921 0.537629 0.141 Uiso 1 1 calc R U . . .
H73C H 0.594211 0.394181 0.562993 0.141 Uiso 1 1 calc R U . . .
C74 C 0.6744(2) 0.3438(4) 0.49185(19) 0.1266(19) Uani 1 1 d . . . . .
H74A H 0.670811 0.290204 0.499027 0.152 Uiso 1 1 calc R U . . .
H74B H 0.695836 0.350972 0.459774 0.152 Uiso 1 1 calc R U . . .
H74C H 0.706690 0.367875 0.525866 0.152 Uiso 1 1 calc R U . . .
C75 C 0.6011(3) 0.4645(3) 0.4660(2) 0.1243(18) Uani 1 1 d . . . . .
H75A H 0.551030 0.487300 0.456854 0.149 Uiso 1 1 calc R U . . .
H75B H 0.633523 0.488332 0.500096 0.149 Uiso 1 1 calc R U . . .
H75C H 0.622669 0.471429 0.434004 0.149 Uiso 1 1 calc R U . . .


_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 N41 2.0194(19) . ?
Ni1 N1 2.026(2) . ?
Ni1 O41 2.0426(18) . ?
Ni1 O1 2.0466(19) . ?
Ni1 N2 2.143(2) . ?
Ni1 N42 2.153(2) . ?
O1 C1 1.286(3) . ?
C1 C2 1.446(4) . ?
C1 C6 1.466(4) . ?
C2 C3 1.375(4) . ?
C2 C20 1.536(5) . ?
C3 C4 1.427(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.368(5) . ?
C4 C24 1.545(4) . ?
C5 C6 1.428(4) . ?
C5 H5A 0.9300 . ?
C6 N1 1.355(4) . ?
N1 C7 1.398(4) . ?
C7 C8 1.412(4) . ?
C7 C12 1.414(4) . ?
C8 C9 1.377(5) . ?
C8 H8A 0.9300 . ?
C9 C10 1.371(6) . ?
C9 H9A 0.9300 . ?
C10 C11 1.388(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.395(4) . ?
C11 H11A 0.9300 . ?
C12 C13 1.469(4) . ?
C13 N2 1.302(3) . ?
C13 O2 1.372(3) . ?
N2 C14 1.411(3) . ?
C14 C19 1.381(4) . ?
C14 C15 1.396(4) . ?
C15 C16 1.395(4) . ?
C15 H15A 0.9300 . ?
C16 C17 1.405(4) . ?
C16 C28 1.548(4) . ?
C17 C18 1.397(4) . ?
C17 H17A 0.9300 . ?
C18 C19 1.400(4) . ?
C18 C32 1.521(4) . ?
C19 O2 1.392(3) . ?
C20 C21 1.531(6) . ?
C20 C23 1.551(5) . ?
C20 C22 1.556(5) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.461(7) . ?
C24 C27 1.476(8) . ?
C24 C26 1.574(8) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.448(7) . ?
C28 C30 1.464(6) . ?
C28 C31 1.527(8) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C35 1.513(5) . ?
C32 C33 1.523(6) . ?
C32 C34 1.551(5) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
O41 C41 1.283(3) . ?
C41 C42 1.452(4) . ?
C41 C46 1.465(3) . ?
C42 C43 1.369(4) . ?
C42 C60 1.546(4) . ?
C43 C44 1.430(4) . ?
C43 H43A 0.9300 . ?
C44 C45 1.375(4) . ?
C44 C64 1.536(4) . ?
C45 C46 1.420(3) . ?
C45 H45A 0.9300 . ?
C46 N41 1.363(3) . ?
N41 C47 1.394(3) . ?
C47 C48 1.402(4) . ?
C47 C52 1.418(3) . ?
C48 C49 1.386(4) . ?
C48 H48A 0.9300 . ?
C49 C50 1.384(5) . ?
C49 H49A 0.9300 . ?
C50 C51 1.377(4) . ?
C50 H50A 0.9300 . ?
C51 C52 1.404(4) . ?
C51 H51A 0.9300 . ?
C52 C53 1.465(3) . ?
C53 N42 1.306(3) . ?
C53 O42 1.371(3) . ?
N42 C54 1.415(3) . ?
C54 C59 1.383(4) . ?
C54 C55 1.391(4) . ?
C55 C56 1.396(4) . ?
C55 H55A 0.9300 . ?
C56 C57 1.405(4) . ?
C56 C68 1.547(4) . ?
C57 C58 1.396(4) . ?
C57 H57A 0.9300 . ?
C58 C59 1.397(4) . ?
C58 C72 1.535(4) . ?
C59 O42 1.392(3) . ?
C60 C62 1.537(6) . ?
C60 C61 1.543(6) . ?
C60 C63 1.546(5) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 C65 1.537(5) . ?
C64 C67 1.538(5) . ?
C64 C66 1.542(5) . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 C69 1.505(6) . ?
C68 C70 1.509(7) . ?
C68 C71 1.517(7) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 C74 1.525(6) . ?
C72 C75 1.527(6) . ?
C72 C73 1.540(5) . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 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
N41 Ni1 N1 171.41(9) . . ?
N41 Ni1 O41 80.73(7) . . ?
N1 Ni1 O41 93.90(8) . . ?
N41 Ni1 O1 94.40(8) . . ?
N1 Ni1 O1 80.16(8) . . ?
O41 Ni1 O1 102.55(8) . . ?
N41 Ni1 N2 98.03(8) . . ?
N1 Ni1 N2 88.61(9) . . ?
O41 Ni1 N2 89.99(8) . . ?
O1 Ni1 N2 163.62(8) . . ?
N41 Ni1 N42 88.15(8) . . ?
N1 Ni1 N42 98.27(8) . . ?
O41 Ni1 N42 164.88(8) . . ?
O1 Ni1 N42 88.40(8) . . ?
N2 Ni1 N42 81.41(8) . . ?
C1 O1 Ni1 111.03(17) . . ?
O1 C1 C2 122.8(3) . . ?
O1 C1 C6 117.5(2) . . ?
C2 C1 C6 119.7(2) . . ?
C3 C2 C1 116.8(3) . . ?
C3 C2 C20 123.8(3) . . ?
C1 C2 C20 119.4(3) . . ?
C2 C3 C4 124.9(3) . . ?
C2 C3 H3A 117.5 . . ?
C4 C3 H3A 117.5 . . ?
C5 C4 C3 118.6(3) . . ?
C5 C4 C24 121.4(4) . . ?
C3 C4 C24 120.0(4) . . ?
C4 C5 C6 121.2(3) . . ?
C4 C5 H5A 119.4 . . ?
C6 C5 H5A 119.4 . . ?
N1 C6 C5 126.6(3) . . ?
N1 C6 C1 114.3(2) . . ?
C5 C6 C1 118.8(3) . . ?
C6 N1 C7 123.3(2) . . ?
C6 N1 Ni1 111.56(17) . . ?
C7 N1 Ni1 124.82(19) . . ?
N1 C7 C8 122.6(3) . . ?
N1 C7 C12 120.1(2) . . ?
C8 C7 C12 117.1(3) . . ?
C9 C8 C7 121.2(4) . . ?
C9 C8 H8A 119.4 . . ?
C7 C8 H8A 119.4 . . ?
C10 C9 C8 121.3(3) . . ?
C10 C9 H9A 119.4 . . ?
C8 C9 H9A 119.4 . . ?
C9 C10 C11 119.3(4) . . ?
C9 C10 H10A 120.4 . . ?
C11 C10 H10A 120.4 . . ?
C10 C11 C12 120.7(4) . . ?
C10 C11 H11A 119.7 . . ?
C12 C11 H11A 119.7 . . ?
C11 C12 C7 120.4(3) . . ?
C11 C12 C13 118.0(3) . . ?
C7 C12 C13 121.6(2) . . ?
N2 C13 O2 114.4(2) . . ?
N2 C13 C12 128.6(3) . . ?
O2 C13 C12 117.0(2) . . ?
C13 N2 C14 105.2(2) . . ?
C13 N2 Ni1 119.77(18) . . ?
C14 N2 Ni1 130.06(17) . . ?
C19 C14 C15 120.9(3) . . ?
C19 C14 N2 108.2(2) . . ?
C15 C14 N2 130.8(3) . . ?
C16 C15 C14 117.6(3) . . ?
C16 C15 H15A 121.2 . . ?
C14 C15 H15A 121.2 . . ?
C15 C16 C17 119.0(3) . . ?
C15 C16 C28 119.7(3) . . ?
C17 C16 C28 121.2(3) . . ?
C18 C17 C16 125.4(3) . . ?
C18 C17 H17A 117.3 . . ?
C16 C17 H17A 117.3 . . ?
C17 C18 C19 112.7(3) . . ?
C17 C18 C32 124.3(3) . . ?
C19 C18 C32 123.0(3) . . ?
C14 C19 O2 107.8(2) . . ?
C14 C19 C18 124.4(3) . . ?
O2 C19 C18 127.8(3) . . ?
C13 O2 C19 104.4(2) . . ?
C21 C20 C2 110.4(3) . . ?
C21 C20 C23 108.3(4) . . ?
C2 C20 C23 111.8(3) . . ?
C21 C20 C22 110.2(3) . . ?
C2 C20 C22 108.7(3) . . ?
C23 C20 C22 107.4(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 . . ?
C25 C24 C27 116.7(6) . . ?
C25 C24 C4 111.2(4) . . ?
C27 C24 C4 110.1(4) . . ?
C25 C24 C26 105.6(6) . . ?
C27 C24 C26 101.7(5) . . ?
C4 C24 C26 111.0(4) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C30 113.5(6) . . ?
C29 C28 C31 106.6(6) . . ?
C30 C28 C31 103.9(5) . . ?
C29 C28 C16 108.9(4) . . ?
C30 C28 C16 113.0(3) . . ?
C31 C28 C16 110.6(4) . . ?
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 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C35 C32 C18 112.2(3) . . ?
C35 C32 C33 110.0(4) . . ?
C18 C32 C33 111.0(3) . . ?
C35 C32 C34 108.9(3) . . ?
C18 C32 C34 107.6(3) . . ?
C33 C32 C34 106.9(4) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C41 O41 Ni1 111.27(15) . . ?
O41 C41 C42 123.2(2) . . ?
O41 C41 C46 118.6(2) . . ?
C42 C41 C46 118.2(2) . . ?
C43 C42 C41 117.8(3) . . ?
C43 C42 C60 123.6(3) . . ?
C41 C42 C60 118.6(3) . . ?
C42 C43 C44 124.7(3) . . ?
C42 C43 H43A 117.6 . . ?
C44 C43 H43A 117.6 . . ?
C45 C44 C43 118.1(2) . . ?
C45 C44 C64 122.5(3) . . ?
C43 C44 C64 119.4(2) . . ?
C44 C45 C46 121.2(2) . . ?
C44 C45 H45A 119.4 . . ?
C46 C45 H45A 119.4 . . ?
N41 C46 C45 126.3(2) . . ?
N41 C46 C41 113.8(2) . . ?
C45 C46 C41 119.8(2) . . ?
C46 N41 C47 122.0(2) . . ?
C46 N41 Ni1 111.78(15) . . ?
C47 N41 Ni1 125.67(15) . . ?
N41 C47 C48 122.1(2) . . ?
N41 C47 C52 120.3(2) . . ?
C48 C47 C52 117.5(2) . . ?
C49 C48 C47 121.6(3) . . ?
C49 C48 H48A 119.2 . . ?
C47 C48 H48A 119.2 . . ?
C50 C49 C48 120.5(3) . . ?
C50 C49 H49A 119.7 . . ?
C48 C49 H49A 119.7 . . ?
C51 C50 C49 119.1(3) . . ?
C51 C50 H50A 120.4 . . ?
C49 C50 H50A 120.4 . . ?
C50 C51 C52 121.4(3) . . ?
C50 C51 H51A 119.3 . . ?
C52 C51 H51A 119.3 . . ?
C51 C52 C47 119.5(2) . . ?
C51 C52 C53 118.3(2) . . ?
C47 C52 C53 122.1(2) . . ?
N42 C53 O42 114.2(2) . . ?
N42 C53 C52 128.8(2) . . ?
O42 C53 C52 116.9(2) . . ?
C53 N42 C54 105.2(2) . . ?
C53 N42 Ni1 120.77(16) . . ?
C54 N42 Ni1 131.18(17) . . ?
C59 C54 C55 121.0(2) . . ?
C59 C54 N42 108.1(2) . . ?
C55 C54 N42 130.9(2) . . ?
C54 C55 C56 117.8(3) . . ?
C54 C55 H55A 121.1 . . ?
C56 C55 H55A 121.1 . . ?
C55 C56 C57 118.8(3) . . ?
C55 C56 C68 121.1(3) . . ?
C57 C56 C68 120.1(3) . . ?
C58 C57 C56 125.3(3) . . ?
C58 C57 H57A 117.3 . . ?
C56 C57 H57A 117.3 . . ?
C57 C58 C59 112.9(3) . . ?
C57 C58 C72 124.7(3) . . ?
C59 C58 C72 122.4(3) . . ?
C54 C59 O42 107.8(2) . . ?
C54 C59 C58 124.2(3) . . ?
O42 C59 C58 128.0(3) . . ?
C53 O42 C59 104.69(19) . . ?
C62 C60 C61 110.8(4) . . ?
C62 C60 C42 110.2(3) . . ?
C61 C60 C42 108.6(3) . . ?
C62 C60 C63 107.3(4) . . ?
C61 C60 C63 108.7(4) . . ?
C42 C60 C63 111.2(3) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C44 C64 C65 111.8(3) . . ?
C44 C64 C67 110.5(3) . . ?
C65 C64 C67 108.7(3) . . ?
C44 C64 C66 108.8(3) . . ?
C65 C64 C66 107.9(3) . . ?
C67 C64 C66 109.0(3) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C69 C68 C70 108.4(4) . . ?
C69 C68 C71 108.0(4) . . ?
C70 C68 C71 109.0(5) . . ?
C69 C68 C56 111.8(3) . . ?
C70 C68 C56 111.7(3) . . ?
C71 C68 C56 107.8(4) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C74 C72 C75 109.0(4) . . ?
C74 C72 C58 108.5(3) . . ?
C75 C72 C58 109.7(3) . . ?
C74 C72 C73 109.1(4) . . ?
C75 C72 C73 108.8(4) . . ?
C58 C72 C73 111.7(3) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 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
Ni1 O1 C1 C2 159.9(2) . . . . ?
Ni1 O1 C1 C6 -20.2(3) . . . . ?
O1 C1 C2 C3 -179.1(3) . . . . ?
C6 C1 C2 C3 1.0(4) . . . . ?
O1 C1 C2 C20 -0.9(4) . . . . ?
C6 C1 C2 C20 179.2(3) . . . . ?
C1 C2 C3 C4 -0.5(5) . . . . ?
C20 C2 C3 C4 -178.6(3) . . . . ?
C2 C3 C4 C5 -0.9(5) . . . . ?
C2 C3 C4 C24 176.8(3) . . . . ?
C3 C4 C5 C6 1.7(5) . . . . ?
C24 C4 C5 C6 -175.9(3) . . . . ?
C4 C5 C6 N1 172.6(3) . . . . ?
C4 C5 C6 C1 -1.1(4) . . . . ?
O1 C1 C6 N1 5.3(4) . . . . ?
C2 C1 C6 N1 -174.8(2) . . . . ?
O1 C1 C6 C5 179.9(2) . . . . ?
C2 C1 C6 C5 -0.2(4) . . . . ?
C5 C6 N1 C7 24.6(4) . . . . ?
C1 C6 N1 C7 -161.4(2) . . . . ?
C5 C6 N1 Ni1 -161.3(2) . . . . ?
C1 C6 N1 Ni1 12.7(3) . . . . ?
C6 N1 C7 C8 34.9(4) . . . . ?
Ni1 N1 C7 C8 -138.4(3) . . . . ?
C6 N1 C7 C12 -148.9(3) . . . . ?
Ni1 N1 C7 C12 37.8(4) . . . . ?
N1 C7 C8 C9 178.3(4) . . . . ?
C12 C7 C8 C9 1.9(5) . . . . ?
C7 C8 C9 C10 0.6(7) . . . . ?
C8 C9 C10 C11 -1.9(8) . . . . ?
C9 C10 C11 C12 0.5(8) . . . . ?
C10 C11 C12 C7 2.1(6) . . . . ?
C10 C11 C12 C13 -176.9(4) . . . . ?
N1 C7 C12 C11 -179.7(3) . . . . ?
C8 C7 C12 C11 -3.3(5) . . . . ?
N1 C7 C12 C13 -0.8(4) . . . . ?
C8 C7 C12 C13 175.7(3) . . . . ?
C11 C12 C13 N2 144.3(3) . . . . ?
C7 C12 C13 N2 -34.7(5) . . . . ?
C11 C12 C13 O2 -33.3(4) . . . . ?
C7 C12 C13 O2 147.8(3) . . . . ?
O2 C13 N2 C14 0.8(3) . . . . ?
C12 C13 N2 C14 -176.8(3) . . . . ?
O2 C13 N2 Ni1 -156.59(18) . . . . ?
C12 C13 N2 Ni1 25.8(4) . . . . ?
C13 N2 C14 C19 -1.0(3) . . . . ?
Ni1 N2 C14 C19 153.10(19) . . . . ?
C13 N2 C14 C15 177.2(3) . . . . ?
Ni1 N2 C14 C15 -28.6(4) . . . . ?
C19 C14 C15 C16 -0.8(4) . . . . ?
N2 C14 C15 C16 -178.8(3) . . . . ?
C14 C15 C16 C17 -0.7(4) . . . . ?
C14 C15 C16 C28 176.1(3) . . . . ?
C15 C16 C17 C18 0.7(5) . . . . ?
C28 C16 C17 C18 -176.0(3) . . . . ?
C16 C17 C18 C19 0.6(4) . . . . ?
C16 C17 C18 C32 -179.3(3) . . . . ?
C15 C14 C19 O2 -177.5(2) . . . . ?
N2 C14 C19 O2 0.9(3) . . . . ?
C15 C14 C19 C18 2.3(4) . . . . ?
N2 C14 C19 C18 -179.2(3) . . . . ?
C17 C18 C19 C14 -2.1(4) . . . . ?
C32 C18 C19 C14 177.7(3) . . . . ?
C17 C18 C19 O2 177.7(3) . . . . ?
C32 C18 C19 O2 -2.4(5) . . . . ?
N2 C13 O2 C19 -0.2(3) . . . . ?
C12 C13 O2 C19 177.6(2) . . . . ?
C14 C19 O2 C13 -0.4(3) . . . . ?
C18 C19 O2 C13 179.7(3) . . . . ?
C3 C2 C20 C21 -120.1(4) . . . . ?
C1 C2 C20 C21 61.9(4) . . . . ?
C3 C2 C20 C23 0.6(5) . . . . ?
C1 C2 C20 C23 -177.5(3) . . . . ?
C3 C2 C20 C22 119.0(4) . . . . ?
C1 C2 C20 C22 -59.0(4) . . . . ?
C5 C4 C24 C25 -119.0(6) . . . . ?
C3 C4 C24 C25 63.4(7) . . . . ?
C5 C4 C24 C27 110.1(6) . . . . ?
C3 C4 C24 C27 -67.5(6) . . . . ?
C5 C4 C24 C26 -1.7(6) . . . . ?
C3 C4 C24 C26 -179.3(4) . . . . ?
C15 C16 C28 C29 -92.6(6) . . . . ?
C17 C16 C28 C29 84.1(7) . . . . ?
C15 C16 C28 C30 34.5(6) . . . . ?
C17 C16 C28 C30 -148.7(5) . . . . ?
C15 C16 C28 C31 150.6(5) . . . . ?
C17 C16 C28 C31 -32.7(6) . . . . ?
C17 C18 C32 C35 -4.2(5) . . . . ?
C19 C18 C32 C35 176.0(4) . . . . ?
C17 C18 C32 C33 -127.7(4) . . . . ?
C19 C18 C32 C33 52.5(4) . . . . ?
C17 C18 C32 C34 115.6(4) . . . . ?
C19 C18 C32 C34 -64.2(4) . . . . ?
Ni1 O41 C41 C42 166.3(2) . . . . ?
Ni1 O41 C41 C46 -15.2(3) . . . . ?
O41 C41 C42 C43 -179.9(3) . . . . ?
C46 C41 C42 C43 1.6(4) . . . . ?
O41 C41 C42 C60 0.8(4) . . . . ?
C46 C41 C42 C60 -177.7(3) . . . . ?
C41 C42 C43 C44 1.1(5) . . . . ?
C60 C42 C43 C44 -179.7(3) . . . . ?
C42 C43 C44 C45 -2.5(5) . . . . ?
C42 C43 C44 C64 179.0(3) . . . . ?
C43 C44 C45 C46 1.1(4) . . . . ?
C64 C44 C45 C46 179.5(3) . . . . ?
C44 C45 C46 N41 178.1(3) . . . . ?
C44 C45 C46 C41 1.5(4) . . . . ?
O41 C41 C46 N41 1.6(3) . . . . ?
C42 C41 C46 N41 -179.9(2) . . . . ?
O41 C41 C46 C45 178.6(2) . . . . ?
C42 C41 C46 C45 -2.9(4) . . . . ?
C45 C46 N41 C47 24.4(4) . . . . ?
C41 C46 N41 C47 -158.8(2) . . . . ?
C45 C46 N41 Ni1 -163.6(2) . . . . ?
C41 C46 N41 Ni1 13.2(3) . . . . ?
C46 N41 C47 C48 34.3(4) . . . . ?
Ni1 N41 C47 C48 -136.5(2) . . . . ?
C46 N41 C47 C52 -150.5(2) . . . . ?
Ni1 N41 C47 C52 38.7(3) . . . . ?
N41 C47 C48 C49 178.9(3) . . . . ?
C52 C47 C48 C49 3.5(5) . . . . ?
C47 C48 C49 C50 1.3(6) . . . . ?
C48 C49 C50 C51 -3.3(6) . . . . ?
C49 C50 C51 C52 0.3(6) . . . . ?
C50 C51 C52 C47 4.6(5) . . . . ?
C50 C51 C52 C53 -172.7(3) . . . . ?
N41 C47 C52 C51 178.2(2) . . . . ?
C48 C47 C52 C51 -6.4(4) . . . . ?
N41 C47 C52 C53 -4.6(4) . . . . ?
C48 C47 C52 C53 170.9(3) . . . . ?
C51 C52 C53 N42 149.1(3) . . . . ?
C47 C52 C53 N42 -28.2(4) . . . . ?
C51 C52 C53 O42 -26.3(4) . . . . ?
C47 C52 C53 O42 156.4(2) . . . . ?
O42 C53 N42 C54 0.1(3) . . . . ?
C52 C53 N42 C54 -175.4(2) . . . . ?
O42 C53 N42 Ni1 -162.83(16) . . . . ?
C52 C53 N42 Ni1 21.7(4) . . . . ?
C53 N42 C54 C59 -0.3(3) . . . . ?
Ni1 N42 C54 C59 160.07(19) . . . . ?
C53 N42 C54 C55 178.3(3) . . . . ?
Ni1 N42 C54 C55 -21.3(4) . . . . ?
C59 C54 C55 C56 -0.7(4) . . . . ?
N42 C54 C55 C56 -179.1(3) . . . . ?
C54 C55 C56 C57 -0.8(5) . . . . ?
C54 C55 C56 C68 176.1(3) . . . . ?
C55 C56 C57 C58 1.0(5) . . . . ?
C68 C56 C57 C58 -175.9(3) . . . . ?
C56 C57 C58 C59 0.3(5) . . . . ?
C56 C57 C58 C72 -177.9(3) . . . . ?
C55 C54 C59 O42 -178.3(3) . . . . ?
N42 C54 C59 O42 0.4(3) . . . . ?
C55 C54 C59 C58 2.2(5) . . . . ?
N42 C54 C59 C58 -179.1(3) . . . . ?
C57 C58 C59 C54 -1.9(4) . . . . ?
C72 C58 C59 C54 176.3(3) . . . . ?
C57 C58 C59 O42 178.7(3) . . . . ?
C72 C58 C59 O42 -3.1(5) . . . . ?
N42 C53 O42 C59 0.2(3) . . . . ?
C52 C53 O42 C59 176.3(2) . . . . ?
C54 C59 O42 C53 -0.4(3) . . . . ?
C58 C59 O42 C53 179.1(3) . . . . ?
C43 C42 C60 C62 120.8(4) . . . . ?
C41 C42 C60 C62 -60.0(4) . . . . ?
C43 C42 C60 C61 -117.6(4) . . . . ?
C41 C42 C60 C61 61.6(4) . . . . ?
C43 C42 C60 C63 2.0(5) . . . . ?
C41 C42 C60 C63 -178.8(4) . . . . ?
C45 C44 C64 C65 3.5(4) . . . . ?
C43 C44 C64 C65 -178.1(3) . . . . ?
C45 C44 C64 C67 124.8(4) . . . . ?
C43 C44 C64 C67 -56.8(4) . . . . ?
C45 C44 C64 C66 -115.6(3) . . . . ?
C43 C44 C64 C66 62.8(4) . . . . ?
C55 C56 C68 C69 139.1(4) . . . . ?
C57 C56 C68 C69 -44.0(5) . . . . ?
C55 C56 C68 C70 17.4(6) . . . . ?
C57 C56 C68 C70 -165.7(5) . . . . ?
C55 C56 C68 C71 -102.3(5) . . . . ?
C57 C56 C68 C71 74.5(5) . . . . ?
C57 C58 C72 C74 116.2(4) . . . . ?
C59 C58 C72 C74 -61.9(5) . . . . ?
C57 C58 C72 C75 -124.9(4) . . . . ?
C59 C58 C72 C75 57.1(5) . . . . ?
C57 C58 C72 C73 -4.2(5) . . . . ?
C59 C58 C72 C73 177.7(4) . . . . ?

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
_geom_hbond_publ_flag
C15 H15A N41 0.93 2.70 3.409(4) 133.7 . yes
C55 H55A N1 0.93 2.68 3.400(4) 134.7 . yes

_refine_diff_density_max         0.637
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.048



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: MeOH--CH2Cl2'
