# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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. 
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#######################################################################

data_ups3759ms_skniindbr4_0ma
_database_code_depnum_ccdc_archive 'CCDC 2101149'
loop_
_audit_author_name
_audit_author_address
'Muniappan Sankar'
;Indian Institute of Technology Roorkee
India
;
_audit_update_record             
;
2021-08-03 deposited with the CCDC.	2021-10-27 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            NiDFP(IND)2(Benzo)
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H38 N4 Ni O8, C H Cl3'
_chemical_formula_sum            'C71 H39 Cl3 N4 Ni O8'
_chemical_formula_weight         1241.12
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   20.865(2)
_cell_length_b                   18.0617(19)
_cell_length_c                   14.9964(15)
_cell_angle_alpha                90
_cell_angle_beta                 95.788(4)
_cell_angle_gamma                90
_cell_volume                     5622.8(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.340
_cell_measurement_theta_min      0.98
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.989
_exptl_absorpt_coefficient_mu    0.554
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square shaped'
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_transmission_factor_max   0.989
_exptl_transmission_factor_min   0.989
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            80220
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.344
_diffrn_reflns_theta_min         0.981
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8745
_reflns_number_total             13968
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    ?
_computing_publication_material  ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     786
_refine_ls_number_reflns         13968
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1125
_refine_ls_R_factor_gt           0.0634
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1147P)²+4.7002P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1785
_refine_ls_wR_factor_ref         0.2121
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C71(H71)
2.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C3(H3), C4(H4), C49(H49), C63(H63), C46(H46), C22(H22), C24(H24),
 C66(H66), C25(H25), C52(H52), C62(H62), C14(H14), C48(H48), C47(H47), C23(H23),
  C56(H56), C58(H58), C59(H59), C61(H61), C55(H55), C60(H60), C39(H39),
 C54(H54), C53(H53), C33(H33), C30(H30), C32(H32), C42(H42), C40(H40), C31(H31),
  C41(H41)
2.c Idealised Me refined as rotating group:
 C70(H70A,H70B,H70C), C68(H68A,H68B,H68C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.75415(2) 0.37405(2) 0.43010(3) 0.02891(13) Uani 1 1 d . . . . .
Cl1 Cl 0.46375(12) 0.26339(18) 0.57180(18) 0.1555(10) Uani 1 1 d . . . . .
Cl2 Cl 0.58041(15) 0.2263(2) 0.49778(16) 0.1787(14) Uani 1 1 d . . . . .
Cl3 Cl 0.53263(19) 0.37006(14) 0.4801(2) 0.1744(13) Uani 1 1 d . . . . .
O3 O 0.85932(12) 0.01525(15) 0.4330(2) 0.0501(7) Uani 1 1 d . . . . .
O1 O 0.94665(13) 0.14972(18) 0.5520(2) 0.0554(8) Uani 1 1 d . . . . .
O4 O 0.64584(13) 0.07229(16) 0.4834(2) 0.0537(7) Uani 1 1 d . . . . .
N2 N 0.82274(12) 0.40333(15) 0.51821(19) 0.0306(6) Uani 1 1 d . . . . .
N4 N 0.68611(12) 0.34250(15) 0.34417(19) 0.0322(6) Uani 1 1 d . . . . .
N3 N 0.74074(13) 0.47487(15) 0.3909(2) 0.0327(6) Uani 1 1 d . . . . .
N1 N 0.76706(12) 0.27376(14) 0.46744(19) 0.0303(6) Uani 1 1 d . . . . .
O5 O 0.84027(16) 0.79838(17) 0.3103(2) 0.0652(9) Uani 1 1 d . . . . .
O7 O 0.64092(15) 0.82479(16) 0.2884(2) 0.0614(8) Uani 1 1 d . . . . .
O2 O 0.76536(15) 0.04021(18) 0.6599(2) 0.0600(8) Uani 1 1 d . . . . .
O6 O 0.75998(16) 0.82829(19) 0.2075(3) 0.0730(10) Uani 1 1 d . . . . .
C2 C 0.84886(15) 0.36481(17) 0.5924(2) 0.0317(7) Uani 1 1 d . . . . .
C44 C 0.80297(17) 0.00940(19) 0.4437(2) 0.0358(8) Uani 1 1 d . . . . .
C27 C 0.84526(16) 0.12949(18) 0.6183(2) 0.0321(7) Uani 1 1 d . . . . .
C57 C 0.88142(16) 0.59641(19) 0.4777(3) 0.0375(8) Uani 1 1 d . . . . .
C1 C 0.83378(15) 0.29128(18) 0.6113(2) 0.0309(7) Uani 1 1 d . . . . .
C26 C 0.86021(16) 0.1770(2) 0.7021(2) 0.0363(8) Uani 1 1 d . . . . .
C5 C 0.85558(16) 0.46880(18) 0.5184(2) 0.0350(7) Uani 1 1 d . . . . .
C64 C 0.74973(19) 0.72017(19) 0.2961(3) 0.0399(8) Uani 1 1 d . . . . .
C51 C 0.57399(16) 0.49911(18) 0.2670(3) 0.0366(8) Uani 1 1 d . . . . .
C13 C 0.59049(17) 0.3399(2) 0.2535(3) 0.0425(9) Uani 1 1 d . . . . .
H13 H 0.551259 0.355278 0.224530 0.051 Uiso 1 1 calc R U . . .
C50 C 0.71058(15) 0.14154(18) 0.2846(2) 0.0323(7) Uani 1 1 d . . . . .
C16 C 0.71101(15) 0.21034(18) 0.3380(2) 0.0317(7) Uani 1 1 d . . . . .
C12 C 0.63614(15) 0.38546(19) 0.3061(2) 0.0354(8) Uani 1 1 d . . . . .
C65 C 0.68417(19) 0.7069(2) 0.2716(3) 0.0417(8) Uani 1 1 d . . . . .
C9 C 0.69620(16) 0.58223(18) 0.3252(2) 0.0354(7) Uani 1 1 d . . . . .
C7 C 0.78579(16) 0.53151(18) 0.4031(2) 0.0333(7) Uani 1 1 d . . . . .
C36 C 0.75290(15) 0.07109(17) 0.4264(2) 0.0319(7) Uani 1 1 d . . . . .
C28 C 0.91276(16) 0.1097(2) 0.5900(2) 0.0368(8) Uani 1 1 d . . . . .
C6 C 0.84140(16) 0.52817(18) 0.4621(2) 0.0348(7) Uani 1 1 d . . . . .
C3 C 0.89969(18) 0.4066(2) 0.6386(3) 0.0422(9) Uani 1 1 d . . . . .
H3 H 0.924813 0.392535 0.690596 0.051 Uiso 1 1 calc R U . . .
C10 C 0.68618(15) 0.50418(18) 0.3436(2) 0.0332(7) Uani 1 1 d . . . . .
C11 C 0.63330(15) 0.46215(18) 0.3098(2) 0.0339(7) Uani 1 1 d . . . . .
C20 C 0.80077(15) 0.24794(18) 0.5448(2) 0.0295(7) Uani 1 1 d . . . . .
C19 C 0.80375(15) 0.16882(18) 0.5455(2) 0.0314(7) Uani 1 1 d . . . . .
C15 C 0.67426(16) 0.27258(18) 0.3104(2) 0.0340(7) Uani 1 1 d . . . . .
C45 C 0.73261(15) 0.07498(18) 0.3250(2) 0.0332(7) Uani 1 1 d . . . . .
C4 C 0.90466(18) 0.4703(2) 0.5930(3) 0.0450(9) Uani 1 1 d . . . . .
H4 H 0.934239 0.508047 0.607091 0.054 Uiso 1 1 calc R U . . .
C8 C 0.75970(16) 0.59843(19) 0.3576(2) 0.0350(7) Uani 1 1 d . . . . .
C17 C 0.74970(15) 0.21198(17) 0.4194(2) 0.0296(7) Uani 1 1 d . . . . .
C38 C 0.7073(2) -0.0402(2) 0.4872(3) 0.0436(9) Uani 1 1 d . . . . .
C69 C 0.7820(2) 0.7890(2) 0.2660(3) 0.0446(9) Uani 1 1 d . . . . .
C18 C 0.77264(15) 0.14608(18) 0.4651(2) 0.0319(7) Uani 1 1 d . . . . .
O8 O 0.6003(2) 0.7594(2) 0.1712(3) 0.0934(14) Uani 1 1 d . . . . .
C21 C 0.85558(15) 0.25458(19) 0.6969(2) 0.0332(7) Uani 1 1 d . . . . .
C49 C 0.69440(17) 0.1427(2) 0.1917(2) 0.0382(8) Uani 1 1 d . . . . .
H49 H 0.681481 0.187048 0.164005 0.046 Uiso 1 1 calc R U . . .
C43 C 0.76946(19) -0.0569(2) 0.4738(3) 0.0429(9) Uani 1 1 d . . . . .
C34 C 0.8752(2) 0.0008(2) 0.6519(2) 0.0448(9) Uani 1 1 d . . . . .
C37 C 0.69367(17) 0.0387(2) 0.4694(2) 0.0383(8) Uani 1 1 d . . . . .
C63 C 0.78713(17) 0.66654(19) 0.3400(3) 0.0396(8) Uani 1 1 d . . . . .
H63 H 0.830405 0.675512 0.357928 0.048 Uiso 1 1 calc R U . . .
C46 C 0.73486(18) 0.0121(2) 0.2722(3) 0.0436(9) Uani 1 1 d . . . . .
H46 H 0.748614 -0.032387 0.298944 0.052 Uiso 1 1 calc R U . . .
C22 C 0.86780(17) 0.2957(2) 0.7760(2) 0.0411(8) Uani 1 1 d . . . . .
H22 H 0.860262 0.346487 0.775115 0.049 Uiso 1 1 calc R U . . .
C24 C 0.8988(2) 0.1859(2) 0.8591(3) 0.0503(10) Uani 1 1 d . . . . .
H24 H 0.915031 0.162999 0.912202 0.060 Uiso 1 1 calc R U . . .
C66 C 0.65734(18) 0.63827(19) 0.2834(3) 0.0412(8) Uani 1 1 d . . . . .
H66 H 0.614298 0.629256 0.264038 0.049 Uiso 1 1 calc R U . . .
C29 C 0.9276(2) 0.0327(2) 0.6195(3) 0.0461(9) Uani 1 1 d . . . . .
C25 C 0.88237(19) 0.1441(2) 0.7835(3) 0.0457(9) Uani 1 1 d . . . . .
H25 H 0.886137 0.092841 0.786755 0.055 Uiso 1 1 calc R U . . .
C52 C 0.5610(2) 0.5032(2) 0.1752(3) 0.0493(10) Uani 1 1 d . . . . .
H52 H 0.588712 0.480701 0.138515 0.059 Uiso 1 1 calc R U . . .
C62 C 0.86367(19) 0.6481(2) 0.5389(3) 0.0450(9) Uani 1 1 d . . . . .
H62 H 0.828611 0.638531 0.570858 0.054 Uiso 1 1 calc R U . . .
C14 C 0.61445(17) 0.2711(2) 0.2537(3) 0.0422(9) Uani 1 1 d . . . . .
H14 H 0.596000 0.230384 0.223123 0.051 Uiso 1 1 calc R U . . .
C48 C 0.69715(18) 0.0794(2) 0.1402(3) 0.0430(9) Uani 1 1 d . . . . .
H48 H 0.685623 0.081125 0.078680 0.052 Uiso 1 1 calc R U . . .
C47 C 0.7171(2) 0.0140(2) 0.1809(3) 0.0481(9) Uani 1 1 d . . . . .
H47 H 0.718677 -0.028945 0.146986 0.058 Uiso 1 1 calc R U . . .
C67 C 0.6379(2) 0.7663(2) 0.2363(3) 0.0489(10) Uani 1 1 d . . . . .
C23 C 0.89116(19) 0.2614(2) 0.8562(3) 0.0462(9) Uani 1 1 d . . . . .
H23 H 0.901550 0.289625 0.907448 0.055 Uiso 1 1 calc R U . . .
C56 C 0.53101(18) 0.5302(2) 0.3198(3) 0.0486(10) Uani 1 1 d . . . . .
H56 H 0.538520 0.527265 0.381864 0.058 Uiso 1 1 calc R U . . .
C35 C 0.81985(19) 0.0535(2) 0.6469(2) 0.0403(8) Uani 1 1 d . . . . .
C58 C 0.93474(19) 0.6110(2) 0.4339(3) 0.0506(10) Uani 1 1 d . . . . .
H58 H 0.948819 0.576130 0.394673 0.061 Uiso 1 1 calc R U . . .
C59 C 0.9680(2) 0.6776(3) 0.4478(4) 0.0618(12) Uani 1 1 d . . . . .
H59 H 1.003417 0.687460 0.416725 0.074 Uiso 1 1 calc R U . . .
C61 C 0.8973(2) 0.7138(2) 0.5534(3) 0.0567(11) Uani 1 1 d . . . . .
H61 H 0.884866 0.748059 0.594674 0.068 Uiso 1 1 calc R U . . .
C55 C 0.4759(2) 0.5665(3) 0.2803(4) 0.0603(12) Uani 1 1 d . . . . .
H55 H 0.446929 0.587233 0.316302 0.072 Uiso 1 1 calc R U . . .
C60 C 0.9488(2) 0.7281(2) 0.5065(4) 0.0627(13) Uani 1 1 d . . . . .
H60 H 0.970878 0.772699 0.514879 0.075 Uiso 1 1 calc R U . . .
C39 C 0.6652(2) -0.0943(3) 0.5147(3) 0.0618(12) Uani 1 1 d . . . . .
H39 H 0.622768 -0.083242 0.523323 0.074 Uiso 1 1 calc R U . . .
C54 C 0.4647(2) 0.5714(3) 0.1905(4) 0.0656(14) Uani 1 1 d . . . . .
H54 H 0.428115 0.595749 0.164850 0.079 Uiso 1 1 calc R U . . .
C53 C 0.5067(2) 0.5408(3) 0.1369(3) 0.0650(13) Uani 1 1 d . . . . .
H53 H 0.499076 0.545101 0.074977 0.078 Uiso 1 1 calc R U . . .
C33 C 0.8784(3) -0.0720(3) 0.6837(3) 0.0705(15) Uani 1 1 d . . . . .
H33 H 0.843161 -0.094114 0.706365 0.085 Uiso 1 1 calc R U . . .
C30 C 0.9857(2) -0.0055(3) 0.6152(3) 0.0646(13) Uani 1 1 d . . . . .
H30 H 1.021013 0.016186 0.592221 0.077 Uiso 1 1 calc R U . . .
C32 C 0.9353(4) -0.1096(3) 0.6804(4) 0.089(2) Uani 1 1 d . . . . .
H32 H 0.938767 -0.158151 0.701020 0.106 Uiso 1 1 calc R U . . .
C42 C 0.7941(2) -0.1285(2) 0.4888(3) 0.0557(11) Uani 1 1 d . . . . .
H42 H 0.836678 -0.139812 0.481128 0.067 Uiso 1 1 calc R U . . .
C70 C 0.8780(3) 0.8601(3) 0.2850(4) 0.0723(15) Uani 1 1 d . . . . .
H70A H 0.890288 0.852228 0.225796 0.108 Uiso 1 1 calc R U . . .
H70B H 0.915861 0.864795 0.326573 0.108 Uiso 1 1 calc R U . . .
H70C H 0.852870 0.904656 0.285798 0.108 Uiso 1 1 calc R U . . .
C40 C 0.6899(3) -0.1647(3) 0.5283(4) 0.0745(15) Uani 1 1 d . . . . .
H40 H 0.663509 -0.202053 0.546745 0.089 Uiso 1 1 calc R U . . .
C31 C 0.9874(4) -0.0764(4) 0.6467(4) 0.095(2) Uani 1 1 d . . . . .
H31 H 1.025241 -0.103480 0.645533 0.114 Uiso 1 1 calc R U . . .
C41 C 0.7527(3) -0.1811(3) 0.5153(4) 0.0719(15) Uani 1 1 d . . . . .
H41 H 0.767467 -0.229271 0.524814 0.086 Uiso 1 1 calc R U . . .
C68 C 0.5973(3) 0.8846(3) 0.2634(5) 0.0848(19) Uani 1 1 d . . . . .
H68A H 0.606100 0.904020 0.206366 0.127 Uiso 1 1 calc R U . . .
H68B H 0.602815 0.923010 0.307808 0.127 Uiso 1 1 calc R U . . .
H68C H 0.553753 0.866701 0.259495 0.127 Uiso 1 1 calc R U . . .
C71 C 0.5114(3) 0.2772(4) 0.4834(4) 0.0916(19) Uani 1 1 d . . . . .
H71 H 0.486811 0.263439 0.426673 0.110 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 N2 1.922(3) . ?
Ni1 N4 1.906(3) . ?
Ni1 N3 1.925(3) . ?
Ni1 N1 1.907(3) . ?
Cl1 C71 1.753(7) . ?
Cl2 C71 1.705(7) . ?
Cl3 C71 1.736(7) . ?
O3 C44 1.207(4) . ?
O1 C28 1.195(4) . ?
O4 C37 1.204(4) . ?
N2 C2 1.377(4) . ?
N2 C5 1.367(4) . ?
N4 C12 1.377(4) . ?
N4 C15 1.374(4) . ?
N3 C7 1.389(4) . ?
N3 C10 1.384(4) . ?
N1 C20 1.376(4) . ?
N1 C17 1.358(4) . ?
O5 C69 1.336(5) . ?
O5 C70 1.438(5) . ?
O7 C67 1.313(5) . ?
O7 C68 1.438(5) . ?
O2 C35 1.197(5) . ?
O6 C69 1.185(5) . ?
C2 C1 1.400(5) . ?
C2 C3 1.423(5) . ?
C44 C36 1.531(5) . ?
C44 C43 1.480(5) . ?
C27 C26 1.528(5) . ?
C27 C28 1.554(5) . ?
C27 C19 1.502(4) . ?
C27 C35 1.547(5) . ?
C57 C6 1.494(5) . ?
C57 C62 1.387(5) . ?
C57 C58 1.373(6) . ?
C1 C20 1.395(4) . ?
C1 C21 1.475(5) . ?
C26 C21 1.405(5) . ?
C26 C25 1.394(5) . ?
C5 C6 1.378(5) . ?
C5 C4 1.439(5) . ?
C64 C65 1.401(5) . ?
C64 C69 1.505(5) . ?
C64 C63 1.370(5) . ?
C51 C11 1.493(4) . ?
C51 C52 1.378(5) . ?
C51 C56 1.374(6) . ?
C13 H13 0.9300 . ?
C13 C12 1.434(5) . ?
C13 C14 1.338(5) . ?
C50 C16 1.478(5) . ?
C50 C45 1.402(5) . ?
C50 C49 1.399(5) . ?
C16 C15 1.400(4) . ?
C16 C17 1.394(4) . ?
C12 C11 1.388(5) . ?
C65 C66 1.379(5) . ?
C65 C67 1.504(5) . ?
C9 C10 1.456(5) . ?
C9 C8 1.395(5) . ?
C9 C66 1.404(5) . ?
C7 C6 1.387(5) . ?
C7 C8 1.466(5) . ?
C36 C45 1.539(5) . ?
C36 C18 1.514(4) . ?
C36 C37 1.563(5) . ?
C28 C29 1.483(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.348(5) . ?
C10 C11 1.392(4) . ?
C20 C19 1.430(5) . ?
C19 C18 1.373(5) . ?
C15 C14 1.438(5) . ?
C45 C46 1.387(5) . ?
C4 H4 0.9300 . ?
C8 C63 1.393(5) . ?
C17 C18 1.432(4) . ?
C38 C43 1.366(6) . ?
C38 C37 1.473(5) . ?
C38 C39 1.402(6) . ?
O8 C67 1.195(5) . ?
C21 C22 1.401(5) . ?
C49 H49 0.9300 . ?
C49 C48 1.384(5) . ?
C43 C42 1.401(5) . ?
C34 C29 1.367(6) . ?
C34 C35 1.493(6) . ?
C34 C33 1.397(6) . ?
C63 H63 0.9300 . ?
C46 H46 0.9300 . ?
C46 C47 1.383(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.396(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.377(6) . ?
C24 C23 1.373(6) . ?
C66 H66 0.9300 . ?
C29 C30 1.403(6) . ?
C25 H25 0.9300 . ?
C52 H52 0.9300 . ?
C52 C53 1.396(6) . ?
C62 H62 0.9300 . ?
C62 C61 1.384(5) . ?
C14 H14 0.9300 . ?
C48 H48 0.9300 . ?
C48 C47 1.375(6) . ?
C47 H47 0.9300 . ?
C23 H23 0.9300 . ?
C56 H56 0.9300 . ?
C56 C55 1.401(5) . ?
C58 H58 0.9300 . ?
C58 C59 1.394(6) . ?
C59 H59 0.9300 . ?
C59 C60 1.354(7) . ?
C61 H61 0.9300 . ?
C61 C60 1.368(7) . ?
C55 H55 0.9300 . ?
C55 C54 1.346(7) . ?
C60 H60 0.9300 . ?
C39 H39 0.9300 . ?
C39 C40 1.380(7) . ?
C54 H54 0.9300 . ?
C54 C53 1.363(7) . ?
C53 H53 0.9300 . ?
C33 H33 0.9300 . ?
C33 C32 1.374(9) . ?
C30 H30 0.9300 . ?
C30 C31 1.364(9) . ?
C32 H32 0.9300 . ?
C32 C31 1.382(10) . ?
C42 H42 0.9300 . ?
C42 C41 1.369(7) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C40 H40 0.9300 . ?
C40 C41 1.375(8) . ?
C31 H31 0.9300 . ?
C41 H41 0.9300 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C71 H71 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ni1 N3 91.42(11) . . ?
N4 Ni1 N2 178.49(12) . . ?
N4 Ni1 N3 90.06(11) . . ?
N4 Ni1 N1 89.32(11) . . ?
N1 Ni1 N2 89.21(11) . . ?
N1 Ni1 N3 179.28(12) . . ?
C2 N2 Ni1 128.5(2) . . ?
C5 N2 Ni1 125.3(2) . . ?
C5 N2 C2 106.2(3) . . ?
C12 N4 Ni1 126.4(2) . . ?
C15 N4 Ni1 128.2(2) . . ?
C15 N4 C12 105.3(3) . . ?
C7 N3 Ni1 125.5(2) . . ?
C10 N3 Ni1 127.2(2) . . ?
C10 N3 C7 107.2(3) . . ?
C20 N1 Ni1 127.9(2) . . ?
C17 N1 Ni1 127.1(2) . . ?
C17 N1 C20 104.8(3) . . ?
C69 O5 C70 117.5(4) . . ?
C67 O7 C68 117.3(4) . . ?
N2 C2 C1 124.3(3) . . ?
N2 C2 C3 109.9(3) . . ?
C1 C2 C3 125.2(3) . . ?
O3 C44 C36 124.8(3) . . ?
O3 C44 C43 127.4(3) . . ?
C43 C44 C36 107.8(3) . . ?
C26 C27 C28 103.8(3) . . ?
C26 C27 C35 108.5(3) . . ?
C19 C27 C26 112.8(3) . . ?
C19 C27 C28 112.5(3) . . ?
C19 C27 C35 115.6(3) . . ?
C35 C27 C28 102.5(3) . . ?
C62 C57 C6 118.5(3) . . ?
C58 C57 C6 123.4(4) . . ?
C58 C57 C62 118.1(4) . . ?
C2 C1 C21 123.1(3) . . ?
C20 C1 C2 119.5(3) . . ?
C20 C1 C21 117.2(3) . . ?
C21 C26 C27 120.5(3) . . ?
C25 C26 C27 120.2(3) . . ?
C25 C26 C21 119.3(3) . . ?
N2 C5 C6 126.5(3) . . ?
N2 C5 C4 109.6(3) . . ?
C6 C5 C4 123.6(3) . . ?
C65 C64 C69 121.2(3) . . ?
C63 C64 C65 119.9(3) . . ?
C63 C64 C69 118.5(3) . . ?
C52 C51 C11 121.6(3) . . ?
C56 C51 C11 119.8(3) . . ?
C56 C51 C52 118.7(3) . . ?
C12 C13 H13 126.1 . . ?
C14 C13 H13 126.1 . . ?
C14 C13 C12 107.7(3) . . ?
C45 C50 C16 120.2(3) . . ?
C49 C50 C16 121.0(3) . . ?
C49 C50 C45 118.6(3) . . ?
C15 C16 C50 122.8(3) . . ?
C17 C16 C50 117.6(3) . . ?
C17 C16 C15 119.6(3) . . ?
N4 C12 C13 109.7(3) . . ?
N4 C12 C11 125.4(3) . . ?
C11 C12 C13 124.5(3) . . ?
C64 C65 C67 123.1(3) . . ?
C66 C65 C64 121.2(3) . . ?
C66 C65 C67 115.6(3) . . ?
C8 C9 C10 106.6(3) . . ?
C8 C9 C66 119.3(3) . . ?
C66 C9 C10 134.0(3) . . ?
N3 C7 C8 109.4(3) . . ?
C6 C7 N3 124.3(3) . . ?
C6 C7 C8 125.5(3) . . ?
C44 C36 C45 108.4(3) . . ?
C44 C36 C37 102.3(3) . . ?
C45 C36 C37 105.9(3) . . ?
C18 C36 C44 115.5(3) . . ?
C18 C36 C45 112.0(3) . . ?
C18 C36 C37 111.8(3) . . ?
O1 C28 C27 125.9(3) . . ?
O1 C28 C29 126.5(4) . . ?
C29 C28 C27 107.6(3) . . ?
C5 C6 C57 117.6(3) . . ?
C5 C6 C7 122.6(3) . . ?
C7 C6 C57 118.8(3) . . ?
C2 C3 H3 126.3 . . ?
C4 C3 C2 107.3(3) . . ?
C4 C3 H3 126.3 . . ?
N3 C10 C9 109.9(3) . . ?
N3 C10 C11 124.0(3) . . ?
C11 C10 C9 125.6(3) . . ?
C12 C11 C51 117.8(3) . . ?
C12 C11 C10 121.6(3) . . ?
C10 C11 C51 120.3(3) . . ?
N1 C20 C1 125.9(3) . . ?
N1 C20 C19 111.3(3) . . ?
C1 C20 C19 122.5(3) . . ?
C20 C19 C27 120.0(3) . . ?
C18 C19 C27 133.1(3) . . ?
C18 C19 C20 106.0(3) . . ?
N4 C15 C16 123.8(3) . . ?
N4 C15 C14 110.4(3) . . ?
C16 C15 C14 125.3(3) . . ?
C50 C45 C36 120.8(3) . . ?
C46 C45 C50 119.0(3) . . ?
C46 C45 C36 120.3(3) . . ?
C5 C4 H4 126.5 . . ?
C3 C4 C5 107.1(3) . . ?
C3 C4 H4 126.5 . . ?
C9 C8 C7 106.5(3) . . ?
C63 C8 C9 120.9(3) . . ?
C63 C8 C7 132.5(3) . . ?
N1 C17 C16 125.6(3) . . ?
N1 C17 C18 111.7(3) . . ?
C16 C17 C18 122.5(3) . . ?
C43 C38 C37 110.8(3) . . ?
C43 C38 C39 121.4(4) . . ?
C39 C38 C37 127.8(4) . . ?
O5 C69 C64 111.6(3) . . ?
O6 C69 O5 123.9(4) . . ?
O6 C69 C64 124.4(4) . . ?
C19 C18 C36 133.7(3) . . ?
C19 C18 C17 106.1(3) . . ?
C17 C18 C36 119.7(3) . . ?
C26 C21 C1 120.6(3) . . ?
C22 C21 C1 120.8(3) . . ?
C22 C21 C26 118.4(3) . . ?
C50 C49 H49 119.2 . . ?
C48 C49 C50 121.6(3) . . ?
C48 C49 H49 119.2 . . ?
C38 C43 C44 110.5(3) . . ?
C38 C43 C42 121.2(4) . . ?
C42 C43 C44 128.2(4) . . ?
C29 C34 C35 110.8(3) . . ?
C29 C34 C33 120.4(4) . . ?
C33 C34 C35 128.8(4) . . ?
O4 C37 C36 126.0(3) . . ?
O4 C37 C38 127.1(4) . . ?
C38 C37 C36 106.9(3) . . ?
C64 C63 C8 119.4(3) . . ?
C64 C63 H63 120.3 . . ?
C8 C63 H63 120.3 . . ?
C45 C46 H46 119.2 . . ?
C47 C46 C45 121.5(4) . . ?
C47 C46 H46 119.2 . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.7(4) . . ?
C23 C22 H22 119.6 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0(4) . . ?
C65 C66 C9 118.8(3) . . ?
C65 C66 H66 120.6 . . ?
C9 C66 H66 120.6 . . ?
C34 C29 C28 110.6(3) . . ?
C34 C29 C30 122.4(4) . . ?
C30 C29 C28 127.1(4) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 C26 121.3(4) . . ?
C24 C25 H25 119.3 . . ?
C51 C52 H52 119.8 . . ?
C51 C52 C53 120.4(4) . . ?
C53 C52 H52 119.8 . . ?
C57 C62 H62 119.5 . . ?
C61 C62 C57 121.1(4) . . ?
C61 C62 H62 119.5 . . ?
C13 C14 C15 106.6(3) . . ?
C13 C14 H14 126.7 . . ?
C15 C14 H14 126.7 . . ?
C49 C48 H48 120.4 . . ?
C47 C48 C49 119.3(4) . . ?
C47 C48 H48 120.4 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 120.0(4) . . ?
C48 C47 H47 120.0 . . ?
O7 C67 C65 111.9(3) . . ?
O8 C67 O7 124.0(4) . . ?
O8 C67 C65 124.0(4) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.9(4) . . ?
C24 C23 H23 120.1 . . ?
C51 C56 H56 119.9 . . ?
C51 C56 C55 120.2(4) . . ?
C55 C56 H56 119.9 . . ?
O2 C35 C27 125.5(4) . . ?
O2 C35 C34 127.3(4) . . ?
C34 C35 C27 107.2(3) . . ?
C57 C58 H58 119.7 . . ?
C57 C58 C59 120.6(4) . . ?
C59 C58 H58 119.7 . . ?
C58 C59 H59 119.9 . . ?
C60 C59 C58 120.2(4) . . ?
C60 C59 H59 119.9 . . ?
C62 C61 H61 120.2 . . ?
C60 C61 C62 119.5(4) . . ?
C60 C61 H61 120.2 . . ?
C56 C55 H55 119.8 . . ?
C54 C55 C56 120.4(4) . . ?
C54 C55 H55 119.8 . . ?
C59 C60 C61 120.4(4) . . ?
C59 C60 H60 119.8 . . ?
C61 C60 H60 119.8 . . ?
C38 C39 H39 121.6 . . ?
C40 C39 C38 116.8(5) . . ?
C40 C39 H39 121.6 . . ?
C55 C54 H54 119.8 . . ?
C55 C54 C53 120.3(4) . . ?
C53 C54 H54 119.8 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 119.9(4) . . ?
C54 C53 H53 120.0 . . ?
C34 C33 H33 121.2 . . ?
C32 C33 C34 117.6(6) . . ?
C32 C33 H33 121.2 . . ?
C29 C30 H30 122.0 . . ?
C31 C30 C29 115.9(6) . . ?
C31 C30 H30 122.0 . . ?
C33 C32 H32 119.5 . . ?
C33 C32 C31 120.9(5) . . ?
C31 C32 H32 119.5 . . ?
C43 C42 H42 121.5 . . ?
C41 C42 C43 117.0(5) . . ?
C41 C42 H42 121.5 . . ?
O5 C70 H70A 109.5 . . ?
O5 C70 H70B 109.5 . . ?
O5 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C39 C40 H40 119.2 . . ?
C41 C40 C39 121.5(4) . . ?
C41 C40 H40 119.2 . . ?
C30 C31 C32 122.7(5) . . ?
C30 C31 H31 118.6 . . ?
C32 C31 H31 118.6 . . ?
C42 C41 C40 122.0(4) . . ?
C42 C41 H41 119.0 . . ?
C40 C41 H41 119.0 . . ?
O7 C68 H68A 109.5 . . ?
O7 C68 H68B 109.5 . . ?
O7 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
Cl1 C71 H71 109.5 . . ?
Cl2 C71 Cl1 111.3(4) . . ?
Cl2 C71 Cl3 108.0(4) . . ?
Cl2 C71 H71 109.5 . . ?
Cl3 C71 Cl1 109.0(4) . . ?
Cl3 C71 H71 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 N2 C2 C1 7.6(5) . . . . ?
Ni1 N2 C2 C3 178.9(2) . . . . ?
Ni1 N2 C5 C6 7.4(5) . . . . ?
Ni1 N2 C5 C4 -178.3(2) . . . . ?
Ni1 N4 C12 C13 -172.7(3) . . . . ?
Ni1 N4 C12 C11 13.6(5) . . . . ?
Ni1 N4 C15 C16 2.6(5) . . . . ?
Ni1 N4 C15 C14 174.3(3) . . . . ?
Ni1 N3 C7 C6 -15.1(5) . . . . ?
Ni1 N3 C7 C8 175.3(2) . . . . ?
Ni1 N3 C10 C9 -178.6(2) . . . . ?
Ni1 N3 C10 C11 -5.9(5) . . . . ?
Ni1 N1 C20 C1 -1.4(5) . . . . ?
Ni1 N1 C20 C19 -175.5(2) . . . . ?
Ni1 N1 C17 C16 -9.6(5) . . . . ?
Ni1 N1 C17 C18 174.2(2) . . . . ?
O3 C44 C36 C45 79.6(4) . . . . ?
O3 C44 C36 C18 -47.1(5) . . . . ?
O3 C44 C36 C37 -168.8(3) . . . . ?
O3 C44 C43 C38 173.5(4) . . . . ?
O3 C44 C43 C42 -6.2(7) . . . . ?
O1 C28 C29 C34 -173.4(4) . . . . ?
O1 C28 C29 C30 5.6(6) . . . . ?
N2 C2 C1 C20 13.5(5) . . . . ?
N2 C2 C1 C21 -171.5(3) . . . . ?
N2 C2 C3 C4 0.0(4) . . . . ?
N2 C5 C6 C57 176.3(3) . . . . ?
N2 C5 C6 C7 7.7(6) . . . . ?
N2 C5 C4 C3 -1.8(4) . . . . ?
N4 C12 C11 C51 -178.0(3) . . . . ?
N4 C12 C11 C10 8.7(6) . . . . ?
N4 C15 C14 C13 0.0(5) . . . . ?
N3 C7 C6 C57 -172.1(3) . . . . ?
N3 C7 C6 C5 -3.6(6) . . . . ?
N3 C7 C8 C9 5.3(4) . . . . ?
N3 C7 C8 C63 -171.1(4) . . . . ?
N3 C10 C11 C51 174.3(3) . . . . ?
N3 C10 C11 C12 -12.5(6) . . . . ?
N1 C20 C19 C27 172.4(3) . . . . ?
N1 C20 C19 C18 1.8(4) . . . . ?
N1 C17 C18 C36 174.3(3) . . . . ?
N1 C17 C18 C19 1.7(4) . . . . ?
C2 N2 C5 C6 -172.6(3) . . . . ?
C2 N2 C5 C4 1.7(4) . . . . ?
C2 C1 C20 N1 -16.8(5) . . . . ?
C2 C1 C20 C19 156.6(3) . . . . ?
C2 C1 C21 C26 -156.8(3) . . . . ?
C2 C1 C21 C22 27.7(5) . . . . ?
C2 C3 C4 C5 1.0(4) . . . . ?
C44 C36 C45 C50 -152.5(3) . . . . ?
C44 C36 C45 C46 28.5(4) . . . . ?
C44 C36 C18 C19 -42.3(5) . . . . ?
C44 C36 C18 C17 147.6(3) . . . . ?
C44 C36 C37 O4 168.5(4) . . . . ?
C44 C36 C37 C38 -12.6(4) . . . . ?
C44 C43 C42 C41 -178.9(4) . . . . ?
C27 C26 C21 C1 2.4(5) . . . . ?
C27 C26 C21 C22 178.0(3) . . . . ?
C27 C26 C25 C24 177.2(4) . . . . ?
C27 C28 C29 C34 7.3(4) . . . . ?
C27 C28 C29 C30 -173.7(4) . . . . ?
C27 C19 C18 C36 18.1(7) . . . . ?
C27 C19 C18 C17 -170.7(4) . . . . ?
C57 C62 C61 C60 0.0(6) . . . . ?
C57 C58 C59 C60 1.6(7) . . . . ?
C1 C2 C3 C4 171.2(4) . . . . ?
C1 C20 C19 C27 -2.0(5) . . . . ?
C1 C20 C19 C18 -172.5(3) . . . . ?
C1 C21 C22 C23 -177.1(3) . . . . ?
C26 C27 C28 O1 -77.5(4) . . . . ?
C26 C27 C28 C29 101.8(3) . . . . ?
C26 C27 C19 C20 21.5(4) . . . . ?
C26 C27 C19 C18 -171.0(4) . . . . ?
C26 C27 C35 O2 83.6(4) . . . . ?
C26 C27 C35 C34 -98.3(3) . . . . ?
C26 C21 C22 C23 7.3(5) . . . . ?
C5 N2 C2 C1 -172.4(3) . . . . ?
C5 N2 C2 C3 -1.1(4) . . . . ?
C64 C65 C66 C9 3.5(6) . . . . ?
C64 C65 C67 O7 -51.4(6) . . . . ?
C64 C65 C67 O8 132.5(5) . . . . ?
C51 C52 C53 C54 -2.5(7) . . . . ?
C51 C56 C55 C54 -0.3(7) . . . . ?
C13 C12 C11 C51 9.3(6) . . . . ?
C13 C12 C11 C10 -164.1(4) . . . . ?
C50 C16 C15 N4 -161.5(3) . . . . ?
C50 C16 C15 C14 28.1(6) . . . . ?
C50 C16 C17 N1 164.9(3) . . . . ?
C50 C16 C17 C18 -19.3(5) . . . . ?
C50 C45 C46 C47 1.3(6) . . . . ?
C50 C49 C48 C47 -0.9(6) . . . . ?
C16 C50 C45 C36 4.4(5) . . . . ?
C16 C50 C45 C46 -176.6(3) . . . . ?
C16 C50 C49 C48 176.5(3) . . . . ?
C16 C15 C14 C13 171.5(4) . . . . ?
C16 C17 C18 C36 -2.1(5) . . . . ?
C16 C17 C18 C19 -174.7(3) . . . . ?
C12 N4 C15 C16 -174.4(4) . . . . ?
C12 N4 C15 C14 -2.8(4) . . . . ?
C12 C13 C14 C15 2.7(5) . . . . ?
C65 C64 C69 O5 167.6(4) . . . . ?
C65 C64 C69 O6 -15.7(6) . . . . ?
C65 C64 C63 C8 1.8(6) . . . . ?
C9 C10 C11 C51 -14.2(6) . . . . ?
C9 C10 C11 C12 159.0(4) . . . . ?
C9 C8 C63 C64 4.9(6) . . . . ?
C7 N3 C10 C9 -0.3(4) . . . . ?
C7 N3 C10 C11 172.3(3) . . . . ?
C7 C8 C63 C64 -179.1(4) . . . . ?
C36 C44 C43 C38 -7.3(4) . . . . ?
C36 C44 C43 C42 173.0(4) . . . . ?
C36 C45 C46 C47 -179.8(4) . . . . ?
C28 C27 C26 C21 100.5(3) . . . . ?
C28 C27 C26 C25 -75.6(4) . . . . ?
C28 C27 C19 C20 -95.5(4) . . . . ?
C28 C27 C19 C18 71.9(5) . . . . ?
C28 C27 C35 O2 -167.0(4) . . . . ?
C28 C27 C35 C34 11.1(3) . . . . ?
C28 C29 C30 C31 -179.9(4) . . . . ?
C6 C57 C62 C61 -177.2(4) . . . . ?
C6 C57 C58 C59 176.4(4) . . . . ?
C6 C5 C4 C3 172.8(4) . . . . ?
C6 C7 C8 C9 -164.2(4) . . . . ?
C6 C7 C8 C63 19.3(6) . . . . ?
C3 C2 C1 C20 -156.5(4) . . . . ?
C3 C2 C1 C21 18.5(5) . . . . ?
C10 N3 C7 C6 166.7(3) . . . . ?
C10 N3 C7 C8 -3.0(4) . . . . ?
C10 C9 C8 C7 -5.3(4) . . . . ?
C10 C9 C8 C63 171.7(3) . . . . ?
C10 C9 C66 C65 -175.6(4) . . . . ?
C11 C51 C52 C53 -177.2(4) . . . . ?
C11 C51 C56 C55 178.6(4) . . . . ?
C20 N1 C17 C16 175.7(3) . . . . ?
C20 N1 C17 C18 -0.5(4) . . . . ?
C20 C1 C21 C26 18.3(5) . . . . ?
C20 C1 C21 C22 -157.2(3) . . . . ?
C20 C19 C18 C36 -173.1(3) . . . . ?
C20 C19 C18 C17 -2.0(4) . . . . ?
C19 C27 C26 C21 -21.5(4) . . . . ?
C19 C27 C26 C25 162.4(3) . . . . ?
C19 C27 C28 O1 44.7(5) . . . . ?
C19 C27 C28 C29 -135.9(3) . . . . ?
C19 C27 C35 O2 -44.3(5) . . . . ?
C19 C27 C35 C34 133.9(3) . . . . ?
C15 N4 C12 C13 4.4(4) . . . . ?
C15 N4 C12 C11 -169.3(4) . . . . ?
C15 C16 C17 N1 -15.5(5) . . . . ?
C15 C16 C17 C18 160.4(3) . . . . ?
C45 C50 C16 C15 -161.7(3) . . . . ?
C45 C50 C16 C17 18.0(5) . . . . ?
C45 C50 C49 C48 2.7(5) . . . . ?
C45 C36 C18 C19 -167.1(4) . . . . ?
C45 C36 C18 C17 22.8(4) . . . . ?
C45 C36 C37 O4 -78.0(4) . . . . ?
C45 C36 C37 C38 100.8(3) . . . . ?
C45 C46 C47 C48 0.5(6) . . . . ?
C4 C5 C6 C57 2.7(5) . . . . ?
C4 C5 C6 C7 -165.9(4) . . . . ?
C8 C9 C10 N3 3.6(4) . . . . ?
C8 C9 C10 C11 -168.9(4) . . . . ?
C8 C9 C66 C65 3.2(6) . . . . ?
C8 C7 C6 C57 -4.0(6) . . . . ?
C8 C7 C6 C5 164.4(3) . . . . ?
C17 N1 C20 C1 173.3(3) . . . . ?
C17 N1 C20 C19 -0.8(4) . . . . ?
C17 C16 C15 N4 18.9(5) . . . . ?
C17 C16 C15 C14 -151.6(4) . . . . ?
C38 C43 C42 C41 1.5(6) . . . . ?
C38 C39 C40 C41 -0.2(8) . . . . ?
C69 C64 C65 C66 166.9(4) . . . . ?
C69 C64 C65 C67 -16.7(6) . . . . ?
C69 C64 C63 C8 -171.3(3) . . . . ?
C18 C36 C45 C50 -23.9(4) . . . . ?
C18 C36 C45 C46 157.2(3) . . . . ?
C18 C36 C37 O4 44.3(5) . . . . ?
C18 C36 C37 C38 -136.8(3) . . . . ?
C21 C1 C20 N1 167.9(3) . . . . ?
C21 C1 C20 C19 -18.6(5) . . . . ?
C21 C26 C25 C24 1.1(6) . . . . ?
C21 C22 C23 C24 -3.8(6) . . . . ?
C49 C50 C16 C15 24.6(5) . . . . ?
C49 C50 C16 C17 -155.7(3) . . . . ?
C49 C50 C45 C36 178.3(3) . . . . ?
C49 C50 C45 C46 -2.8(5) . . . . ?
C49 C48 C47 C46 -0.7(6) . . . . ?
C43 C44 C36 C45 -99.6(3) . . . . ?
C43 C44 C36 C18 133.7(3) . . . . ?
C43 C44 C36 C37 12.0(3) . . . . ?
C43 C38 C37 O4 -172.1(4) . . . . ?
C43 C38 C37 C36 9.1(4) . . . . ?
C43 C38 C39 C40 0.6(7) . . . . ?
C43 C42 C41 C40 -1.1(8) . . . . ?
C34 C29 C30 C31 -1.0(6) . . . . ?
C34 C33 C32 C31 0.1(7) . . . . ?
C37 C36 C45 C50 98.3(3) . . . . ?
C37 C36 C45 C46 -80.6(4) . . . . ?
C37 C36 C18 C19 74.2(5) . . . . ?
C37 C36 C18 C17 -96.0(4) . . . . ?
C37 C38 C43 C44 -1.2(4) . . . . ?
C37 C38 C43 C42 178.4(4) . . . . ?
C37 C38 C39 C40 -179.1(4) . . . . ?
C63 C64 C65 C66 -6.0(6) . . . . ?
C63 C64 C65 C67 170.4(4) . . . . ?
C63 C64 C69 O5 -19.3(5) . . . . ?
C63 C64 C69 O6 157.4(4) . . . . ?
C66 C65 C67 O7 125.2(4) . . . . ?
C66 C65 C67 O8 -50.9(7) . . . . ?
C66 C9 C10 N3 -177.5(4) . . . . ?
C66 C9 C10 C11 10.0(7) . . . . ?
C66 C9 C8 C7 175.7(3) . . . . ?
C66 C9 C8 C63 -7.4(6) . . . . ?
C29 C34 C35 O2 170.5(4) . . . . ?
C29 C34 C35 C27 -7.6(4) . . . . ?
C29 C34 C33 C32 -0.5(6) . . . . ?
C29 C30 C31 C32 0.5(8) . . . . ?
C25 C26 C21 C1 178.5(3) . . . . ?
C25 C26 C21 C22 -5.8(5) . . . . ?
C25 C24 C23 C22 -1.1(6) . . . . ?
C52 C51 C11 C12 -72.5(5) . . . . ?
C52 C51 C11 C10 100.9(4) . . . . ?
C52 C51 C56 C55 -1.2(6) . . . . ?
C62 C57 C6 C5 -86.5(4) . . . . ?
C62 C57 C6 C7 82.6(5) . . . . ?
C62 C57 C58 C59 -3.1(6) . . . . ?
C62 C61 C60 C59 -1.6(7) . . . . ?
C14 C13 C12 N4 -4.6(5) . . . . ?
C14 C13 C12 C11 169.1(4) . . . . ?
C67 C65 C66 C9 -173.2(4) . . . . ?
C23 C24 C25 C26 2.5(6) . . . . ?
C56 C51 C11 C12 107.7(4) . . . . ?
C56 C51 C11 C10 -78.9(5) . . . . ?
C56 C51 C52 C53 2.6(6) . . . . ?
C56 C55 C54 C53 0.3(7) . . . . ?
C35 C27 C26 C21 -151.0(3) . . . . ?
C35 C27 C26 C25 32.9(4) . . . . ?
C35 C27 C28 O1 169.6(4) . . . . ?
C35 C27 C28 C29 -11.1(3) . . . . ?
C35 C27 C19 C20 147.2(3) . . . . ?
C35 C27 C19 C18 -45.3(5) . . . . ?
C35 C34 C29 C28 0.2(4) . . . . ?
C35 C34 C29 C30 -178.9(4) . . . . ?
C35 C34 C33 C32 179.4(4) . . . . ?
C58 C57 C6 C5 94.1(5) . . . . ?
C58 C57 C6 C7 -96.9(4) . . . . ?
C58 C57 C62 C61 2.3(6) . . . . ?
C58 C59 C60 C61 0.8(8) . . . . ?
C55 C54 C53 C52 1.1(7) . . . . ?
C39 C38 C43 C44 179.0(4) . . . . ?
C39 C38 C43 C42 -1.3(6) . . . . ?
C39 C38 C37 O4 7.6(7) . . . . ?
C39 C38 C37 C36 -171.2(4) . . . . ?
C39 C40 C41 C42 0.4(9) . . . . ?
C33 C34 C29 C28 -179.9(3) . . . . ?
C33 C34 C29 C30 1.0(6) . . . . ?
C33 C34 C35 O2 -9.4(7) . . . . ?
C33 C34 C35 C27 172.5(4) . . . . ?
C33 C32 C31 C30 -0.1(9) . . . . ?
C70 O5 C69 O6 0.2(7) . . . . ?
C70 O5 C69 C64 176.9(4) . . . . ?
C68 O7 C67 C65 -177.9(4) . . . . ?
C68 O7 C67 O8 -1.8(7) . . . . ?

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Chloroform/hexane'
