# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_Ni-2(0)
_database_code_depnum_ccdc_archive 'CCDC 2092977'
loop_
_audit_author_name
_audit_author_address
'Ken-ichi Yamashita'
;Osaka University
Japan
;
_audit_update_record             
;
2021-06-29 deposited with the CCDC.	2023-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C105 H121 N9 Ni2 O10'
_chemical_formula_weight         1786.52

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/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   21.230(13)
_cell_length_b                   28.360(16)
_cell_length_c                   16.320(10)
_cell_angle_alpha                90
_cell_angle_beta                 105.110(7)
_cell_angle_gamma                90
_cell_volume                     9486(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    14449
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      25.3

_exptl_crystal_description       Prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_F_000             3800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.461
_shelx_estimated_absorpt_T_min   0.951
_shelx_estimated_absorpt_T_max   0.964
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.837
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed Tube'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            51756
_diffrn_reflns_av_unetI/netI     0.1300
_diffrn_reflns_av_R_equivalents  0.1421
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.002
_diffrn_reflns_theta_max         25.346
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             17188
_reflns_number_gt                8961
_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       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle Rev. 924'
_computing_publication_material  CIFTAB
_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)+(0.1826P)²+1.0452P] 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         17188
_refine_ls_number_parameters     1258
_refine_ls_number_restraints     173
_refine_ls_R_factor_all          0.1819
_refine_ls_R_factor_gt           0.1137
_refine_ls_wR_factor_ref         0.3520
_refine_ls_wR_factor_gt          0.2902
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_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 0.18449(5) 0.29896(3) 0.81580(5) 0.0545(3) Uani 1 1 d . . . . .
Ni2 Ni 0.16194(4) 0.48346(3) 1.21068(5) 0.0534(3) Uani 1 1 d . . . . .
N1 N 0.2703(3) 0.30975(18) 0.8908(4) 0.0564(14) Uani 1 1 d . . . . .
N2 N 0.1444(3) 0.31746(17) 0.9054(3) 0.0533(14) Uani 1 1 d . . . . .
N3 N 0.0987(3) 0.28702(19) 0.7432(4) 0.0590(14) Uani 1 1 d . . . . .
N4 N 0.2246(3) 0.27939(19) 0.7273(4) 0.0596(15) Uani 1 1 d . . . . .
N5 N 0.1625(2) 0.47992(18) 1.0951(3) 0.0473(12) Uani 1 1 d . . . . .
N6 N 0.2474(3) 0.45653(18) 1.2408(3) 0.0543(13) Uani 1 1 d . . . . .
N7 N 0.1628(3) 0.48706(19) 1.3277(3) 0.0616(15) Uani 1 1 d . . . . .
N8 N 0.0801(3) 0.51456(17) 1.1792(3) 0.0504(13) Uani 1 1 d . . . . .
N9 N 0.2663(3) 0.3770(2) 1.0800(4) 0.0793(19) Uani 1 1 d . . . . .
O1 O -0.0049(4) 0.4926(3) 1.3390(5) 0.123(2) Uani 1 1 d . . . . .
O2 O -0.1923(3) 0.3343(3) 0.8433(5) 0.102(2) Uani 1 1 d . . . . .
O3 O -0.1300(5) 0.1763(3) 0.9008(6) 0.141(3) Uani 1 1 d . . . . .
O4 O 0.4837(3) 0.1517(2) 0.7552(5) 0.116(3) Uani 1 1 d . . . . .
O5 O 0.5749(4) 0.3044(2) 0.8341(6) 0.130(3) Uani 1 1 d . . . . .
O6 O 0.4794(3) 0.5583(2) 1.5525(4) 0.0933(18) Uani 1 1 d . . . . .
O7 O 0.4111(5) 0.4270(3) 1.6760(4) 0.137(3) Uani 1 1 d . . . . .
O8 O -0.0797(2) 0.61548(16) 0.8064(3) 0.0638(13) Uani 1 1 d . . . . .
O9 O 0.1372(3) 0.67734(18) 0.8763(4) 0.0792(16) Uani 1 1 d . . . . .
C1 C 0.3302(4) 0.2934(2) 0.8808(5) 0.0598(18) Uani 1 1 d . . . . .
C2 C 0.3808(4) 0.3036(3) 0.9556(6) 0.074(2) Uani 1 1 d . . . . .
H2A H 0.425236 0.294423 0.966287 0.089 Uiso 1 1 calc R U . . .
C3 C 0.3537(4) 0.3288(3) 1.0091(5) 0.0655(19) Uani 1 1 d . . . . .
H3A H 0.375730 0.341715 1.062566 0.079 Uiso 1 1 calc R U . . .
C4 C 0.2857(4) 0.3318(2) 0.9687(4) 0.0557(17) Uani 1 1 d . . . . .
C5 C 0.2399(3) 0.3543(2) 1.0059(4) 0.0522(16) Uani 1 1 d . . . . .
C6 C 0.1727(3) 0.3423(2) 0.9793(4) 0.0522(16) Uani 1 1 d . . . . .
C7 C 0.1275(4) 0.3462(2) 1.0302(4) 0.0556(17) Uani 1 1 d . . . . .
H7A H 0.135131 0.362053 1.083253 0.067 Uiso 1 1 calc R U . . .
C8 C 0.0713(4) 0.3233(2) 0.9896(4) 0.0568(17) Uani 1 1 d . . . . .
H8A H 0.033370 0.319063 1.009318 0.068 Uiso 1 1 calc R U . . .
C9 C 0.0819(3) 0.3071(2) 0.9111(4) 0.0516(16) Uani 1 1 d . . . . .
C10 C 0.0323(4) 0.2879(2) 0.8467(4) 0.0551(17) Uani 1 1 d . . . . .
C11 C 0.0412(4) 0.2817(2) 0.7642(5) 0.0598(18) Uani 1 1 d . . . . .
C12 C -0.0134(4) 0.2716(3) 0.6907(5) 0.073(2) Uani 1 1 d . . . . .
H12A H -0.057481 0.265483 0.690204 0.087 Uiso 1 1 calc R U . . .
C13 C 0.0126(5) 0.2730(3) 0.6243(5) 0.079(2) Uani 1 1 d . . . . .
H13A H -0.010544 0.269088 0.566424 0.095 Uiso 1 1 calc R U . . .
C14 C 0.0810(5) 0.2813(3) 0.6552(5) 0.072(2) Uani 1 1 d . . . . .
C15 C 0.1270(5) 0.2798(3) 0.6059(5) 0.081(2) Uani 1 1 d . . . . .
H15A H 0.111766 0.282476 0.545904 0.097 Uiso 1 1 calc R U . . .
C16 C 0.1929(5) 0.2747(3) 0.6417(5) 0.077(2) Uani 1 1 d . . . . .
C17 C 0.2402(6) 0.2617(3) 0.5957(7) 0.089(3) Uani 1 1 d . . . . .
H17A H 0.231260 0.256952 0.536191 0.107 Uiso 1 1 calc R U . . .
C18 C 0.2983(6) 0.2575(3) 0.6511(6) 0.083(3) Uani 1 1 d . . . . .
H18A H 0.337871 0.248056 0.639136 0.099 Uiso 1 1 calc R U . . .
C19 C 0.2893(4) 0.2701(2) 0.7326(5) 0.068(2) Uani 1 1 d . . . . .
C20 C 0.3395(4) 0.2733(2) 0.8055(5) 0.066(2) Uani 1 1 d . . . . .
C21 C -0.0337(4) 0.2770(3) 0.8590(4) 0.0641(19) Uani 1 1 d . . . . .
C22 C -0.0795(4) 0.3124(3) 0.8498(5) 0.075(2) Uani 1 1 d . . . . .
H22A H -0.068367 0.343953 0.839975 0.090 Uiso 1 1 calc R U . . .
C23 C -0.1424(5) 0.3015(4) 0.8551(6) 0.090(3) Uani 1 1 d . . . . .
C24 C -0.1573(5) 0.2562(4) 0.8753(6) 0.093(3) Uani 1 1 d . . . . .
H24A H -0.199273 0.249017 0.882283 0.111 Uiso 1 1 calc R U . . .
C25 C -0.1104(7) 0.2221(4) 0.8852(7) 0.109(4) Uani 1 1 d . . . . .
C26 C -0.0462(4) 0.2315(3) 0.8777(5) 0.077(2) Uani 1 1 d . . . . .
H26A H -0.013974 0.207485 0.885206 0.092 Uiso 1 1 calc R U . . .
C27 C -0.1894(5) 0.3798(3) 0.8068(7) 0.102(3) Uani 1 1 d . . . . .
H27A H -0.143189 0.387781 0.811555 0.123 Uiso 1 1 calc R U . . .
H27B H -0.206870 0.403482 0.839624 0.123 Uiso 1 1 calc R U . . .
C28 C -0.2285(5) 0.3826(4) 0.7119(7) 0.111(3) Uani 1 1 d . . . . .
H28A H -0.273093 0.370627 0.707090 0.133 Uiso 1 1 calc R U . . .
H28B H -0.232421 0.416190 0.694942 0.133 Uiso 1 1 calc R U . . .
C29 C -0.2012(6) 0.3566(4) 0.6505(8) 0.111(3) Uani 1 1 d . . . . .
H29A H -0.191197 0.323510 0.671147 0.133 Uiso 1 1 calc R U . . .
C30 C -0.1390(5) 0.3799(4) 0.6415(7) 0.114(3) Uani 1 1 d . . . . .
H30A H -0.121681 0.362135 0.600603 0.170 Uiso 1 1 calc R U . . .
H30B H -0.148472 0.412290 0.621310 0.170 Uiso 1 1 calc R U . . .
H30C H -0.106663 0.380174 0.696676 0.170 Uiso 1 1 calc R U . . .
C31 C -0.2500(6) 0.3554(5) 0.5630(8) 0.153(5) Uani 1 1 d . . . . .
H31A H -0.231040 0.338006 0.523312 0.230 Uiso 1 1 calc R U . . .
H31B H -0.290154 0.339693 0.567263 0.230 Uiso 1 1 calc R U . . .
H31C H -0.260035 0.387685 0.542410 0.230 Uiso 1 1 calc R U . . .
C32A C -0.0879(8) 0.1354(4) 0.8951(10) 0.149(5) Uani 0.58(3) 1 d D . P A 1
H32A H -0.051715 0.131788 0.947055 0.179 Uiso 0.58(3) 1 calc R U P A 1
H32B H -0.069986 0.137488 0.844918 0.179 Uiso 0.58(3) 1 calc R U P A 1
C33A C -0.1376(18) 0.0964(12) 0.886(2) 0.25(2) Uani 0.58(3) 1 d D . P A 1
H33A H -0.112832 0.066461 0.891362 0.303 Uiso 0.58(3) 1 calc R U P A 1
H33B H -0.154743 0.098380 0.936970 0.303 Uiso 0.58(3) 1 calc R U P A 1
C34A C -0.1963(14) 0.0900(10) 0.8117(16) 0.160(12) Uani 0.58(3) 1 d D . P A 1
H34A H -0.216974 0.121507 0.795527 0.192 Uiso 0.58(3) 1 calc R U P A 1
C35A C -0.1707(18) 0.0720(9) 0.7396(16) 0.141(12) Uani 0.58(3) 1 d D . P A 1
H35A H -0.136719 0.093283 0.730749 0.212 Uiso 0.58(3) 1 calc R U P A 1
H35B H -0.152266 0.040372 0.753412 0.212 Uiso 0.58(3) 1 calc R U P A 1
H35C H -0.206450 0.070494 0.687656 0.212 Uiso 0.58(3) 1 calc R U P A 1
C36A C -0.2480(13) 0.0559(10) 0.8220(16) 0.173(13) Uani 0.58(3) 1 d D . P A 1
H36A H -0.283252 0.054989 0.769502 0.260 Uiso 0.58(3) 1 calc R U P A 1
H36B H -0.228898 0.024404 0.834096 0.260 Uiso 0.58(3) 1 calc R U P A 1
H36C H -0.265473 0.066163 0.869020 0.260 Uiso 0.58(3) 1 calc R U P A 1
C32B C -0.0879(8) 0.1354(4) 0.8951(10) 0.149(5) Uani 0.42(3) 1 d D . P A 2
H32C H -0.045099 0.140098 0.936542 0.179 Uiso 0.42(3) 1 calc R U P A 2
H32D H -0.080206 0.135277 0.837791 0.179 Uiso 0.42(3) 1 calc R U P A 2
C33B C -0.114(2) 0.0877(8) 0.911(2) 0.167(17) Uani 0.42(3) 1 d D . P A 2
H33C H -0.077971 0.064101 0.921045 0.200 Uiso 0.42(3) 1 calc R U P A 2
H33D H -0.130995 0.088849 0.961350 0.200 Uiso 0.42(3) 1 calc R U P A 2
C34B C -0.167(2) 0.0742(19) 0.834(3) 0.26(3) Uani 0.42(3) 1 d D . P A 2
H34B H -0.175830 0.040526 0.845023 0.307 Uiso 0.42(3) 1 calc R U P A 2
C35B C -0.134(3) 0.071(3) 0.762(4) 0.27(4) Uani 0.42(3) 1 d D . P A 2
H35D H -0.166573 0.062257 0.710022 0.401 Uiso 0.42(3) 1 calc R U P A 2
H35E H -0.115154 0.101706 0.754772 0.401 Uiso 0.42(3) 1 calc R U P A 2
H35F H -0.099641 0.047157 0.775861 0.401 Uiso 0.42(3) 1 calc R U P A 2
C36B C -0.224(2) 0.1002(16) 0.848(4) 0.27(3) Uani 0.42(3) 1 d D . P A 2
H36D H -0.262653 0.093900 0.801251 0.408 Uiso 0.42(3) 1 calc R U P A 2
H36E H -0.232749 0.089568 0.901661 0.408 Uiso 0.42(3) 1 calc R U P A 2
H36F H -0.215170 0.134118 0.851631 0.408 Uiso 0.42(3) 1 calc R U P A 2
C37 C 0.4067(4) 0.2584(3) 0.8035(6) 0.082(3) Uani 1 1 d . . . . .
C38 C 0.4165(4) 0.2122(3) 0.7830(7) 0.088(3) Uani 1 1 d . . . . .
H38A H 0.381776 0.190055 0.773108 0.105 Uiso 1 1 calc R U . . .
C39 C 0.4793(5) 0.1986(3) 0.7770(8) 0.100(3) Uani 1 1 d . . . . .
C40 C 0.5310(5) 0.2292(4) 0.7949(8) 0.118(4) Uani 1 1 d . . . . .
H40A H 0.573460 0.219050 0.793794 0.142 Uiso 1 1 calc R U . . .
C41 C 0.5193(5) 0.2763(4) 0.8150(8) 0.119(4) Uani 1 1 d . . . . .
C42 C 0.4595(4) 0.2903(3) 0.8215(6) 0.084(3) Uani 1 1 d . . . . .
H42A H 0.453276 0.321697 0.838167 0.101 Uiso 1 1 calc R U . . .
C43 C 0.5485(5) 0.1346(4) 0.7514(9) 0.122(4) Uani 1 1 d . . . . .
H43A H 0.566413 0.154961 0.713579 0.147 Uiso 1 1 calc R U . . .
H43B H 0.579160 0.134872 0.808666 0.147 Uiso 1 1 calc R U . . .
C44 C 0.5391(6) 0.0868(4) 0.7183(8) 0.116(4) Uani 1 1 d . . . . .
H44A H 0.519572 0.068371 0.756989 0.139 Uiso 1 1 calc R U . . .
H44B H 0.582898 0.073375 0.722836 0.139 Uiso 1 1 calc R U . . .
C45 C 0.4990(6) 0.0780(4) 0.6303(8) 0.121(4) Uani 1 1 d . . . . .
H45A H 0.454694 0.091092 0.627198 0.145 Uiso 1 1 calc R U . . .
C46 C 0.5263(7) 0.1070(7) 0.5638(9) 0.190(8) Uani 1 1 d . . . . .
H46A H 0.499302 0.100673 0.506293 0.284 Uiso 1 1 calc R U . . .
H46B H 0.525113 0.140729 0.576036 0.284 Uiso 1 1 calc R U . . .
H46C H 0.571391 0.097385 0.567973 0.284 Uiso 1 1 calc R U . . .
C47 C 0.4893(10) 0.0248(6) 0.6119(13) 0.234(10) Uani 1 1 d . . . . .
H47A H 0.462812 0.020108 0.553653 0.351 Uiso 1 1 calc R U . . .
H47B H 0.531944 0.009662 0.618906 0.351 Uiso 1 1 calc R U . . .
H47C H 0.467161 0.010656 0.651647 0.351 Uiso 1 1 calc R U . . .
C48 C 0.5650(5) 0.3521(3) 0.8475(7) 0.106(3) Uani 1 1 d . . . . .
H48A H 0.544098 0.356348 0.894548 0.127 Uiso 1 1 calc R U . . .
H48B H 0.536960 0.366724 0.795565 0.127 Uiso 1 1 calc R U . . .
C49 C 0.6346(5) 0.3748(4) 0.8703(8) 0.121(4) Uani 1 1 d . . . . .
H49A H 0.660686 0.362321 0.925396 0.145 Uiso 1 1 calc R U . . .
H49B H 0.657298 0.366651 0.826294 0.145 Uiso 1 1 calc R U . . .
C50 C 0.6280(5) 0.4285(3) 0.8756(6) 0.093(3) Uani 1 1 d . . . . .
H50A H 0.591605 0.436435 0.901600 0.111 Uiso 1 1 calc R U . . .
C51 C 0.6129(8) 0.4488(5) 0.7835(8) 0.182(7) Uani 1 1 d . . . . .
H51A H 0.573170 0.434001 0.748512 0.272 Uiso 1 1 calc R U . . .
H51B H 0.606463 0.482940 0.785006 0.272 Uiso 1 1 calc R U . . .
H51C H 0.649483 0.442036 0.759045 0.272 Uiso 1 1 calc R U . . .
C52 C 0.6893(5) 0.4535(4) 0.9228(9) 0.134(5) Uani 1 1 d . . . . .
H52A H 0.681009 0.487485 0.923299 0.201 Uiso 1 1 calc R U . . .
H52B H 0.702799 0.441792 0.981303 0.201 Uiso 1 1 calc R U . . .
H52C H 0.724040 0.447505 0.894668 0.201 Uiso 1 1 calc R U . . .
C53 C 0.1314(3) 0.5112(2) 1.0303(4) 0.0523(16) Uani 1 1 d . . . . .
C54 C 0.1482(3) 0.4981(2) 0.9539(4) 0.0549(16) Uani 1 1 d . . . . .
H54A H 0.135393 0.514464 0.901315 0.066 Uiso 1 1 calc R U . . .
C55 C 0.1855(3) 0.4587(2) 0.9689(4) 0.0570(17) Uani 1 1 d . . . . .
H55A H 0.202013 0.441353 0.929189 0.068 Uiso 1 1 calc R U . . .
C56 C 0.1946(3) 0.4485(2) 1.0582(4) 0.0513(16) Uani 1 1 d . . . . .
C57 C 0.2426(3) 0.4152(2) 1.1064(4) 0.0577(17) Uani 1 1 d . . . . .
C58 C 0.2750(3) 0.4288(2) 1.1924(4) 0.0566(17) Uani 1 1 d . . . . .
C59 C 0.3411(4) 0.4171(2) 1.2357(4) 0.0601(17) Uani 1 1 d . . . . .
H59A H 0.370539 0.398241 1.214877 0.072 Uiso 1 1 calc R U . . .
C60 C 0.3528(4) 0.4383(3) 1.3122(5) 0.0647(19) Uani 1 1 d . . . . .
H60A H 0.392852 0.437507 1.354964 0.078 Uiso 1 1 calc R U . . .
C61 C 0.2953(4) 0.4622(2) 1.3181(4) 0.0627(18) Uani 1 1 d . . . . .
C62 C 0.2809(4) 0.4784(3) 1.3910(5) 0.072(2) Uani 1 1 d . . . . .
C63 C 0.2164(4) 0.4864(2) 1.3975(4) 0.066(2) Uani 1 1 d . . . . .
C64 C 0.1965(5) 0.4915(3) 1.4718(5) 0.082(3) Uani 1 1 d . . . . .
H64A H 0.224212 0.493691 1.527716 0.099 Uiso 1 1 calc R U . . .
C65 C 0.1301(6) 0.4926(3) 1.4496(5) 0.092(3) Uani 1 1 d . . . . .
H65A H 0.102749 0.494019 1.487194 0.111 Uiso 1 1 calc R U . . .
C66 C 0.1096(4) 0.4913(3) 1.3600(5) 0.070(2) Uani 1 1 d . . . . .
C67 C 0.0452(5) 0.4999(3) 1.3090(6) 0.080(2) Uani 1 1 d . . . . .
C68 C 0.0353(4) 0.5193(2) 1.2253(5) 0.0603(18) Uani 1 1 d . . . . .
C69 C -0.0177(4) 0.5501(3) 1.1841(5) 0.0650(19) Uani 1 1 d . . . . .
H69A H -0.055183 0.557743 1.202891 0.078 Uiso 1 1 calc R U . . .
C70 C -0.0026(3) 0.5658(2) 1.1130(5) 0.0604(18) Uani 1 1 d . . . . .
H70A H -0.026775 0.588156 1.073715 0.072 Uiso 1 1 calc R U . . .
C71 C 0.0563(3) 0.5427(2) 1.1077(4) 0.0538(16) Uani 1 1 d . . . . .
C72 C 0.0848(3) 0.5441(2) 1.0389(4) 0.0500(16) Uani 1 1 d . . . . .
C73 C 0.3367(5) 0.4827(3) 1.4694(5) 0.076(2) Uani 1 1 d . . . . .
C74 C 0.3809(5) 0.5189(3) 1.4718(5) 0.080(2) Uani 1 1 d . . . . .
H74A H 0.375307 0.540373 1.425795 0.096 Uiso 1 1 calc R U . . .
C75 C 0.4344(5) 0.5232(3) 1.5438(5) 0.083(2) Uani 1 1 d . . . . .
C76 C 0.4404(5) 0.4913(3) 1.6093(5) 0.090(3) Uani 1 1 d . . . . .
H76A H 0.476973 0.493727 1.657233 0.108 Uiso 1 1 calc R U . . .
C77 C 0.3949(6) 0.4560(3) 1.6077(5) 0.096(3) Uani 1 1 d . . . . .
C78 C 0.3432(5) 0.4507(3) 1.5364(5) 0.093(3) Uani 1 1 d . . . . .
H78A H 0.312685 0.425756 1.532918 0.111 Uiso 1 1 calc R U . . .
C80 C 0.4666(5) 0.5940(4) 1.4864(7) 0.106(3) Uani 1 1 d . . . . .
H80A H 0.423658 0.608871 1.482242 0.127 Uiso 1 1 calc R U . . .
H80B H 0.465301 0.579245 1.431001 0.127 Uiso 1 1 calc R U . . .
C81 C 0.5181(7) 0.6302(5) 1.5061(8) 0.144(5) Uani 1 1 d D . . . .
H81A H 0.556028 0.621076 1.484909 0.173 Uiso 1 1 calc R U . B 1
H81B H 0.532908 0.636369 1.567896 0.173 Uiso 1 1 calc R U . B 1
C82A C 0.4826(16) 0.6722(9) 1.4585(17) 0.146(8) Uani 0.35(2) 1 d D . P C 1
H82A H 0.440274 0.680624 1.470804 0.175 Uiso 0.35(2) 1 calc R U P C 1
C83A C 0.482(2) 0.6708(12) 1.367(2) 0.135(16) Uani 0.35(2) 1 d D . P C 1
H83A H 0.470681 0.701885 1.341065 0.202 Uiso 0.35(2) 1 calc R U P C 1
H83B H 0.450645 0.647365 1.336846 0.202 Uiso 0.35(2) 1 calc R U P C 1
H83C H 0.526018 0.662086 1.361542 0.202 Uiso 0.35(2) 1 calc R U P C 1
C84A C 0.535(2) 0.7085(17) 1.481(3) 0.163(19) Uani 0.35(2) 1 d D . P C 1
H84A H 0.577192 0.694140 1.480502 0.245 Uiso 0.35(2) 1 calc R U P C 1
H84B H 0.537787 0.720992 1.537774 0.245 Uiso 0.35(2) 1 calc R U P C 1
H84C H 0.525533 0.734248 1.439554 0.245 Uiso 0.35(2) 1 calc R U P C 1
C82B C 0.5112(9) 0.6656(8) 1.4348(12) 0.146(8) Uani 0.65(2) 1 d D . P C 2
H82B H 0.494964 0.647984 1.380303 0.175 Uiso 0.65(2) 1 calc R U P C 2
C83B C 0.4580(12) 0.6989(9) 1.442(2) 0.24(2) Uani 0.65(2) 1 d D . P C 2
H83D H 0.473738 0.719016 1.492302 0.355 Uiso 0.65(2) 1 calc R U P C 2
H83E H 0.420087 0.680825 1.448200 0.355 Uiso 0.65(2) 1 calc R U P C 2
H83F H 0.445450 0.718615 1.391314 0.355 Uiso 0.65(2) 1 calc R U P C 2
C84B C 0.5742(10) 0.6877(8) 1.433(2) 0.167(11) Uani 0.65(2) 1 d D . P C 2
H84D H 0.565846 0.714674 1.393803 0.250 Uiso 0.65(2) 1 calc R U P C 2
H84E H 0.601272 0.664562 1.413097 0.250 Uiso 0.65(2) 1 calc R U P C 2
H84F H 0.596927 0.698490 1.489789 0.250 Uiso 0.65(2) 1 calc R U P C 2
C85 C 0.3679(8) 0.3911(7) 1.6766(8) 0.165(6) Uani 1 1 d . . . . .
H85A H 0.353058 0.377324 1.619047 0.199 Uiso 1 1 calc R U . . .
H85B H 0.389898 0.366018 1.715914 0.199 Uiso 1 1 calc R U . . .
C86 C 0.3160(9) 0.4073(6) 1.7013(9) 0.168(7) Uani 1 1 d . . . . .
H86A H 0.292042 0.379100 1.712658 0.202 Uiso 1 1 calc R U . . .
H86B H 0.287286 0.423031 1.651195 0.202 Uiso 1 1 calc R U . . .
C87 C 0.3207(10) 0.4368(9) 1.7677(14) 0.254(8) Uani 1 1 d D U . . .
H87 H 0.337090 0.467239 1.750350 0.304 Uiso 1 1 calc R U . . .
C88 C 0.3703(11) 0.4218(8) 1.8451(13) 0.252(8) Uani 1 1 d D U . . .
H88A H 0.371435 0.444423 1.890827 0.378 Uiso 1 1 calc R U . . .
H88B H 0.359049 0.390485 1.862375 0.378 Uiso 1 1 calc R U . . .
H88C H 0.413193 0.420581 1.833232 0.378 Uiso 1 1 calc R U . . .
C89 C 0.2614(12) 0.4495(9) 1.7974(15) 0.295(10) Uani 1 1 d D U . . .
H89A H 0.274071 0.471085 1.845808 0.442 Uiso 1 1 calc R U . . .
H89B H 0.229151 0.464868 1.751100 0.442 Uiso 1 1 calc R U . . .
H89C H 0.242482 0.420842 1.814630 0.442 Uiso 1 1 calc R U . . .
C90 C 0.0630(4) 0.5794(2) 0.9691(4) 0.0570(17) Uani 1 1 d . . . . .
C91 C -0.0002(3) 0.5815(2) 0.9173(4) 0.0538(16) Uani 1 1 d . . . . .
H91A H -0.032582 0.559985 0.924892 0.065 Uiso 1 1 calc R U . . .
C92 C -0.0151(4) 0.6158(2) 0.8538(5) 0.0589(17) Uani 1 1 d . . . . .
C93 C 0.0308(4) 0.6466(2) 0.8410(5) 0.0606(18) Uani 1 1 d . . . . .
H93A H 0.019805 0.669053 0.796417 0.073 Uiso 1 1 calc R U . . .
C94 C 0.0937(4) 0.6447(2) 0.8935(5) 0.066(2) Uani 1 1 d . . . . .
C95 C 0.1111(4) 0.6116(2) 0.9572(5) 0.0597(18) Uani 1 1 d . . . . .
H95A H 0.154417 0.610360 0.992495 0.072 Uiso 1 1 calc R U . . .
C96 C -0.0988(4) 0.6498(3) 0.7378(5) 0.074(2) Uani 1 1 d . . . . .
H96A H -0.077496 0.642440 0.692151 0.088 Uiso 1 1 calc R U . . .
H96B H -0.085678 0.681943 0.759245 0.088 Uiso 1 1 calc R U . . .
C97 C -0.1716(4) 0.6469(3) 0.7046(5) 0.072(2) Uani 1 1 d . . . . .
H97A H -0.191780 0.662885 0.745404 0.086 Uiso 1 1 calc R U . . .
H97B H -0.184652 0.613347 0.702203 0.086 Uiso 1 1 calc R U . . .
C98 C -0.1994(5) 0.6687(3) 0.6169(5) 0.077(2) Uani 1 1 d . . . . .
H98A H -0.182596 0.701721 0.618279 0.093 Uiso 1 1 calc R U . . .
C99 C -0.1763(6) 0.6416(3) 0.5497(6) 0.108(3) Uani 1 1 d . . . . .
H99A H -0.128457 0.640870 0.565064 0.161 Uiso 1 1 calc R U . . .
H99B H -0.193111 0.609278 0.546145 0.161 Uiso 1 1 calc R U . . .
H99C H -0.192293 0.657169 0.494568 0.161 Uiso 1 1 calc R U . . .
C100 C -0.2726(4) 0.6709(3) 0.5964(5) 0.084(2) Uani 1 1 d . . . . .
H10A H -0.285754 0.688573 0.640853 0.125 Uiso 1 1 calc R U . . .
H10B H -0.289517 0.686751 0.541682 0.125 Uiso 1 1 calc R U . . .
H10C H -0.290335 0.638860 0.593259 0.125 Uiso 1 1 calc R U . . .
C101 C 0.2010(5) 0.6786(3) 0.9296(7) 0.092(3) Uani 0.598(15) 1 d . . P D 1
H10D H 0.221415 0.647327 0.928131 0.110 Uiso 0.598(15) 1 calc R U P D 1
H10E H 0.198584 0.684189 0.988601 0.110 Uiso 0.598(15) 1 calc R U P D 1
C102 C 0.2455(10) 0.7164(9) 0.9065(12) 0.080(5) Uani 0.598(15) 1 d D . P D 1
H10F H 0.284978 0.720774 0.954035 0.096 Uiso 0.598(15) 1 calc R U P D 1
H10G H 0.222132 0.746912 0.895477 0.096 Uiso 0.598(15) 1 calc R U P D 1
C103 C 0.2652(8) 0.7000(5) 0.8260(10) 0.083(5) Uani 0.598(15) 1 d D . P D 1
H103 H 0.224090 0.691896 0.782118 0.100 Uiso 0.598(15) 1 calc R U P D 1
C104 C 0.3076(10) 0.6562(7) 0.8410(14) 0.141(9) Uani 0.598(15) 1 d D . P D 1
H10H H 0.353497 0.665431 0.851171 0.211 Uiso 0.598(15) 1 calc R U P D 1
H10I H 0.295424 0.635806 0.790904 0.211 Uiso 0.598(15) 1 calc R U P D 1
H10J H 0.301345 0.639222 0.890509 0.211 Uiso 0.598(15) 1 calc R U P D 1
C105 C 0.2979(9) 0.7384(8) 0.7908(14) 0.111(7) Uani 0.598(15) 1 d D . P D 1
H10K H 0.280517 0.768893 0.802576 0.167 Uiso 0.598(15) 1 calc R U P D 1
H10L H 0.289896 0.734186 0.729340 0.167 Uiso 0.598(15) 1 calc R U P D 1
H10M H 0.344975 0.737312 0.817309 0.167 Uiso 0.598(15) 1 calc R U P D 1
C106 C 0.2010(5) 0.6786(3) 0.9296(7) 0.092(3) Uani 0.402(15) 1 d . . P D 2
H10N H 0.221723 0.647077 0.938489 0.110 Uiso 0.402(15) 1 calc R U P D 2
H10O H 0.203392 0.693802 0.984965 0.110 Uiso 0.402(15) 1 calc R U P D 2
C107 C 0.2310(11) 0.7126(14) 0.8652(19) 0.087(10) Uani 0.402(15) 1 d D . P D 2
H10P H 0.218404 0.700018 0.806628 0.104 Uiso 0.402(15) 1 calc R U P D 2
H10Q H 0.214042 0.745153 0.864514 0.104 Uiso 0.402(15) 1 calc R U P D 2
C108 C 0.3070(13) 0.7122(10) 0.9007(18) 0.137(13) Uani 0.402(15) 1 d D . P D 2
H108 H 0.322766 0.678928 0.902140 0.164 Uiso 0.402(15) 1 calc R U P D 2
C109 C 0.3249(12) 0.7314(13) 0.9891(18) 0.168(16) Uani 0.402(15) 1 d D . P D 2
H10R H 0.305735 0.762811 0.989320 0.252 Uiso 0.402(15) 1 calc R U P D 2
H10S H 0.372488 0.733569 1.009657 0.252 Uiso 0.402(15) 1 calc R U P D 2
H10T H 0.308191 0.710355 1.026168 0.252 Uiso 0.402(15) 1 calc R U P D 2
C110 C 0.3362(14) 0.7399(13) 0.842(2) 0.149(14) Uani 0.402(15) 1 d D . P D 2
H11A H 0.330713 0.722631 0.788629 0.223 Uiso 0.402(15) 1 calc R U P D 2
H11B H 0.382807 0.744808 0.868344 0.223 Uiso 0.402(15) 1 calc R U P D 2
H11C H 0.314308 0.770560 0.830544 0.223 Uiso 0.402(15) 1 calc R U P D 2
O1S O 0.1151(9) 0.4540(7) 0.6604(13) 0.195(10) Uani 0.64(2) 1 d D U P E 1
C1S C 0.1113(18) 0.4093(9) 0.641(2) 0.182(12) Uani 0.64(2) 1 d D U P E 1
O2S O 0.030(3) 0.435(2) 0.548(4) 0.33(3) Uani 0.36(2) 1 d D U P E 2
C2S C 0.034(4) 0.4033(19) 0.607(4) 0.22(3) Uani 0.36(2) 1 d D U P E 2


_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 N3 1.926(6) . ?
Ni1 N1 1.937(6) . ?
Ni1 N4 1.939(5) . ?
Ni1 N2 1.946(5) . ?
Ni2 N5 1.892(5) . ?
Ni2 N8 1.896(5) . ?
Ni2 N7 1.908(6) . ?
Ni2 N6 1.910(6) . ?
N1 C4 1.377(8) . ?
N1 C1 1.402(9) . ?
N2 C9 1.385(8) . ?
N2 C6 1.391(8) . ?
N3 C11 1.360(9) . ?
N3 C14 1.397(9) . ?
N4 C19 1.379(10) . ?
N4 C16 1.389(10) . ?
N5 C56 1.357(8) . ?
N5 C53 1.406(8) . ?
N6 C58 1.351(8) . ?
N6 C61 1.408(9) . ?
N7 C66 1.370(10) . ?
N7 C63 1.385(9) . ?
N8 C68 1.365(8) . ?
N8 C71 1.396(8) . ?
N9 C57 1.312(9) . ?
N9 C5 1.357(9) . ?
O1 C67 1.299(10) . ?
O2 C23 1.385(11) . ?
O2 C27 1.429(12) . ?
O3 C25 1.405(11) . ?
O3 C32B 1.483(15) . ?
O3 C32A 1.483(15) . ?
O4 C39 1.386(10) . ?
O4 C43 1.475(10) . ?
O5 C41 1.388(11) . ?
O5 C48 1.397(11) . ?
O6 C75 1.360(11) . ?
O6 C80 1.454(11) . ?
O7 C77 1.355(10) . ?
O7 C85 1.371(17) . ?
O8 C92 1.387(9) . ?
O8 C96 1.459(8) . ?
O9 C94 1.387(8) . ?
O9 C106 1.407(11) . ?
O9 C101 1.407(11) . ?
C1 C20 1.415(10) . ?
C1 C2 1.430(11) . ?
C2 C3 1.366(10) . ?
C3 C4 1.425(10) . ?
C4 C5 1.424(9) . ?
C5 C6 1.419(9) . ?
C6 C7 1.429(9) . ?
C7 C8 1.368(10) . ?
C8 C9 1.433(9) . ?
C9 C10 1.391(9) . ?
C10 C11 1.418(9) . ?
C10 C21 1.498(10) . ?
C11 C12 1.463(10) . ?
C12 C13 1.339(11) . ?
C13 C14 1.427(11) . ?
C14 C15 1.419(11) . ?
C15 C16 1.376(12) . ?
C16 C17 1.450(11) . ?
C17 C18 1.330(13) . ?
C18 C19 1.438(11) . ?
C19 C20 1.377(12) . ?
C20 C37 1.497(11) . ?
C21 C26 1.369(10) . ?
C21 C22 1.379(11) . ?
C22 C23 1.394(11) . ?
C23 C24 1.383(13) . ?
C24 C25 1.368(15) . ?
C25 C26 1.426(13) . ?
C27 C28 1.558(14) . ?
C28 C29 1.478(13) . ?
C29 C30 1.518(13) . ?
C29 C31 1.530(16) . ?
C32A C33A 1.511(10) . ?
C33A C34A 1.506(10) . ?
C34A C36A 1.505(10) . ?
C34A C35A 1.509(10) . ?
C32B C33B 1.505(10) . ?
C33B C34B 1.499(10) . ?
C34B C36B 1.500(10) . ?
C34B C35B 1.505(10) . ?
C37 C38 1.380(11) . ?
C37 C42 1.412(11) . ?
C38 C39 1.417(12) . ?
C39 C40 1.371(13) . ?
C40 C41 1.415(13) . ?
C41 C42 1.360(12) . ?
C43 C44 1.454(14) . ?
C44 C45 1.489(16) . ?
C45 C47 1.542(18) . ?
C45 C46 1.587(17) . ?
C48 C49 1.564(12) . ?
C49 C50 1.536(14) . ?
C50 C52 1.505(13) . ?
C50 C51 1.563(14) . ?
C53 C72 1.392(9) . ?
C53 C54 1.434(9) . ?
C54 C55 1.356(9) . ?
C55 C56 1.448(9) . ?
C56 C57 1.459(9) . ?
C57 C58 1.446(9) . ?
C58 C59 1.437(10) . ?
C59 C60 1.349(10) . ?
C60 C61 1.421(10) . ?
C61 C62 1.382(10) . ?
C62 C63 1.419(11) . ?
C62 C73 1.504(11) . ?
C63 C64 1.391(11) . ?
C64 C65 1.362(13) . ?
C65 C66 1.413(11) . ?
C66 C67 1.424(12) . ?
C67 C68 1.436(11) . ?
C68 C69 1.444(10) . ?
C69 C70 1.358(10) . ?
C70 C71 1.435(9) . ?
C71 C72 1.407(9) . ?
C72 C90 1.498(9) . ?
C73 C74 1.383(12) . ?
C73 C78 1.401(11) . ?
C74 C75 1.411(11) . ?
C75 C76 1.380(12) . ?
C76 C77 1.388(13) . ?
C77 C78 1.385(12) . ?
C80 C81 1.472(15) . ?
C81 C82A 1.511(10) . ?
C81 C82B 1.515(10) . ?
C82A C84A 1.495(10) . ?
C82A C83A 1.501(10) . ?
C82B C84B 1.485(10) . ?
C82B C83B 1.502(10) . ?
C85 C86 1.348(17) . ?
C86 C87 1.35(2) . ?
C87 C88 1.480(10) . ?
C87 C89 1.505(10) . ?
C90 C91 1.389(9) . ?
C90 C95 1.420(9) . ?
C91 C92 1.397(9) . ?
C92 C93 1.365(10) . ?
C93 C94 1.387(11) . ?
C94 C95 1.377(10) . ?
C96 C97 1.501(11) . ?
C97 C98 1.528(10) . ?
C98 C100 1.503(11) . ?
C98 C99 1.523(11) . ?
C101 C102 1.54(2) . ?
C102 C103 1.550(18) . ?
C103 C105 1.486(18) . ?
C103 C104 1.51(2) . ?
C106 C107 1.67(3) . ?
C107 C108 1.57(2) . ?
C108 C110 1.49(2) . ?
C108 C109 1.50(3) . ?
O1S C1S 1.30(2) . ?
O2S C2S 1.31(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ni1 N1 178.5(2) . . ?
N3 Ni1 N4 91.1(3) . . ?
N1 Ni1 N4 89.6(3) . . ?
N3 Ni1 N2 88.9(2) . . ?
N1 Ni1 N2 90.4(2) . . ?
N4 Ni1 N2 179.0(2) . . ?
N5 Ni2 N8 89.9(2) . . ?
N5 Ni2 N7 179.2(3) . . ?
N8 Ni2 N7 90.9(3) . . ?
N5 Ni2 N6 89.0(2) . . ?
N8 Ni2 N6 175.6(2) . . ?
N7 Ni2 N6 90.2(2) . . ?
C4 N1 C1 104.8(6) . . ?
C4 N1 Ni1 127.7(5) . . ?
C1 N1 Ni1 127.3(5) . . ?
C9 N2 C6 104.7(5) . . ?
C9 N2 Ni1 127.4(4) . . ?
C6 N2 Ni1 127.8(5) . . ?
C11 N3 C14 103.2(6) . . ?
C11 N3 Ni1 129.1(5) . . ?
C14 N3 Ni1 127.7(5) . . ?
C19 N4 C16 105.0(6) . . ?
C19 N4 Ni1 129.1(5) . . ?
C16 N4 Ni1 125.8(6) . . ?
C56 N5 C53 105.9(5) . . ?
C56 N5 Ni2 127.7(4) . . ?
C53 N5 Ni2 126.3(4) . . ?
C58 N6 C61 105.5(6) . . ?
C58 N6 Ni2 127.6(5) . . ?
C61 N6 Ni2 126.9(5) . . ?
C66 N7 C63 105.5(6) . . ?
C66 N7 Ni2 126.6(5) . . ?
C63 N7 Ni2 127.9(5) . . ?
C68 N8 C71 104.6(6) . . ?
C68 N8 Ni2 128.2(5) . . ?
C71 N8 Ni2 126.8(4) . . ?
C57 N9 C5 125.4(6) . . ?
C23 O2 C27 123.2(7) . . ?
C25 O3 C32B 120.0(9) . . ?
C25 O3 C32A 120.0(9) . . ?
C39 O4 C43 116.8(7) . . ?
C41 O5 C48 115.9(8) . . ?
C75 O6 C80 116.2(7) . . ?
C77 O7 C85 115.4(10) . . ?
C92 O8 C96 117.4(5) . . ?
C94 O9 C106 118.5(6) . . ?
C94 O9 C101 118.5(6) . . ?
N1 C1 C20 124.8(7) . . ?
N1 C1 C2 109.6(6) . . ?
C20 C1 C2 125.5(7) . . ?
C3 C2 C1 107.7(7) . . ?
C2 C3 C4 106.3(7) . . ?
N1 C4 C5 125.0(6) . . ?
N1 C4 C3 111.5(6) . . ?
C5 C4 C3 123.5(6) . . ?
N9 C5 C6 122.4(6) . . ?
N9 C5 C4 115.1(6) . . ?
C6 C5 C4 120.4(6) . . ?
N2 C6 C5 124.0(6) . . ?
N2 C6 C7 109.9(6) . . ?
C5 C6 C7 125.3(6) . . ?
C8 C7 C6 108.3(6) . . ?
C7 C8 C9 105.4(6) . . ?
N2 C9 C10 125.6(6) . . ?
N2 C9 C8 111.6(6) . . ?
C10 C9 C8 122.5(7) . . ?
C9 C10 C11 120.3(6) . . ?
C9 C10 C21 122.0(6) . . ?
C11 C10 C21 117.5(6) . . ?
N3 C11 C10 125.2(6) . . ?
N3 C11 C12 112.7(6) . . ?
C10 C11 C12 122.0(7) . . ?
C13 C12 C11 104.7(8) . . ?
C12 C13 C14 108.3(8) . . ?
N3 C14 C15 123.1(8) . . ?
N3 C14 C13 111.1(7) . . ?
C15 C14 C13 125.6(8) . . ?
C16 C15 C14 122.4(8) . . ?
C15 C16 N4 126.2(7) . . ?
C15 C16 C17 124.8(9) . . ?
N4 C16 C17 109.0(9) . . ?
C18 C17 C16 108.4(9) . . ?
C17 C18 C19 106.5(9) . . ?
C20 C19 N4 125.2(7) . . ?
C20 C19 C18 123.7(8) . . ?
N4 C19 C18 111.0(8) . . ?
C19 C20 C1 121.7(7) . . ?
C19 C20 C37 119.4(7) . . ?
C1 C20 C37 118.8(8) . . ?
C26 C21 C22 122.6(8) . . ?
C26 C21 C10 117.9(7) . . ?
C22 C21 C10 119.5(7) . . ?
C21 C22 C23 119.5(8) . . ?
C24 C23 O2 116.2(8) . . ?
C24 C23 C22 120.1(9) . . ?
O2 C23 C22 123.7(9) . . ?
C25 C24 C23 118.8(9) . . ?
C24 C25 O3 115.8(10) . . ?
C24 C25 C26 122.6(8) . . ?
O3 C25 C26 121.5(11) . . ?
C21 C26 C25 116.2(9) . . ?
O2 C27 C28 113.0(8) . . ?
C29 C28 C27 116.6(10) . . ?
C28 C29 C30 110.7(9) . . ?
C28 C29 C31 110.7(11) . . ?
C30 C29 C31 108.2(10) . . ?
O3 C32A C33A 99(2) . . ?
C34A C33A C32A 125(2) . . ?
C36A C34A C33A 117(2) . . ?
C36A C34A C35A 106.9(18) . . ?
C33A C34A C35A 106(3) . . ?
O3 C32B C33B 116(2) . . ?
C34B C33B C32B 108(3) . . ?
C33B C34B C36B 102(5) . . ?
C33B C34B C35B 106(3) . . ?
C36B C34B C35B 135(6) . . ?
C38 C37 C42 119.8(7) . . ?
C38 C37 C20 118.6(7) . . ?
C42 C37 C20 121.6(7) . . ?
C37 C38 C39 118.7(8) . . ?
C40 C39 O4 124.0(8) . . ?
C40 C39 C38 121.9(8) . . ?
O4 C39 C38 114.1(8) . . ?
C39 C40 C41 118.0(9) . . ?
C42 C41 O5 124.8(9) . . ?
C42 C41 C40 121.2(8) . . ?
O5 C41 C40 113.7(9) . . ?
C41 C42 C37 120.2(8) . . ?
C44 C43 O4 106.4(8) . . ?
C43 C44 C45 120.3(11) . . ?
C44 C45 C47 111.5(13) . . ?
C44 C45 C46 110.7(11) . . ?
C47 C45 C46 115.4(13) . . ?
O5 C48 C49 105.3(8) . . ?
C50 C49 C48 109.0(9) . . ?
C52 C50 C49 114.6(9) . . ?
C52 C50 C51 104.7(9) . . ?
C49 C50 C51 108.0(10) . . ?
C72 C53 N5 123.6(6) . . ?
C72 C53 C54 127.3(6) . . ?
N5 C53 C54 108.4(6) . . ?
C55 C54 C53 108.8(6) . . ?
C54 C55 C56 105.4(6) . . ?
N5 C56 C55 111.3(6) . . ?
N5 C56 C57 123.2(6) . . ?
C55 C56 C57 124.3(6) . . ?
N9 C57 C58 114.4(6) . . ?
N9 C57 C56 129.0(6) . . ?
C58 C57 C56 116.0(6) . . ?
N6 C58 C59 111.4(6) . . ?
N6 C58 C57 123.6(6) . . ?
C59 C58 C57 124.9(6) . . ?
C60 C59 C58 105.8(6) . . ?
C59 C60 C61 108.8(7) . . ?
C62 C61 N6 122.7(7) . . ?
C62 C61 C60 127.1(7) . . ?
N6 C61 C60 108.5(6) . . ?
C61 C62 C63 123.4(7) . . ?
C61 C62 C73 117.3(8) . . ?
C63 C62 C73 119.0(7) . . ?
N7 C63 C64 110.2(8) . . ?
N7 C63 C62 122.9(6) . . ?
C64 C63 C62 126.8(8) . . ?
C65 C64 C63 107.4(8) . . ?
C64 C65 C66 107.1(8) . . ?
N7 C66 C65 109.7(8) . . ?
N7 C66 C67 123.5(7) . . ?
C65 C66 C67 126.2(8) . . ?
O1 C67 C66 120.5(8) . . ?
O1 C67 C68 119.2(9) . . ?
C66 C67 C68 120.2(7) . . ?
N8 C68 C67 122.4(7) . . ?
N8 C68 C69 111.9(6) . . ?
C67 C68 C69 125.3(6) . . ?
C70 C69 C68 105.6(6) . . ?
C69 C70 C71 107.7(7) . . ?
N8 C71 C72 123.1(6) . . ?
N8 C71 C70 110.0(6) . . ?
C72 C71 C70 126.7(6) . . ?
C53 C72 C71 121.8(6) . . ?
C53 C72 C90 117.2(6) . . ?
C71 C72 C90 120.9(6) . . ?
C74 C73 C78 122.1(8) . . ?
C74 C73 C62 117.5(7) . . ?
C78 C73 C62 120.4(8) . . ?
C73 C74 C75 118.8(8) . . ?
O6 C75 C76 118.5(8) . . ?
O6 C75 C74 122.8(8) . . ?
C76 C75 C74 118.7(9) . . ?
C75 C76 C77 122.4(8) . . ?
O7 C77 C78 126.9(10) . . ?
O7 C77 C76 113.4(9) . . ?
C78 C77 C76 119.3(8) . . ?
C77 C78 C73 118.8(9) . . ?
O6 C80 C81 109.8(8) . . ?
C80 C81 C82A 101.1(17) . . ?
C80 C81 C82B 112.1(12) . . ?
C84A C82A C83A 94(3) . . ?
C84A C82A C81 100(3) . . ?
C83A C82A C81 111(3) . . ?
C84B C82B C83B 116(2) . . ?
C84B C82B C81 113.0(16) . . ?
C83B C82B C81 106.2(17) . . ?
C86 C85 O7 110.5(17) . . ?
C85 C86 C87 123.7(19) . . ?
C86 C87 C88 113(2) . . ?
C86 C87 C89 121(2) . . ?
C88 C87 C89 105.2(18) . . ?
C91 C90 C95 120.4(7) . . ?
C91 C90 C72 123.2(6) . . ?
C95 C90 C72 116.4(6) . . ?
C90 C91 C92 118.5(7) . . ?
C93 C92 O8 124.1(6) . . ?
C93 C92 C91 121.8(7) . . ?
O8 C92 C91 114.1(6) . . ?
C92 C93 C94 119.5(7) . . ?
C95 C94 O9 123.1(7) . . ?
C95 C94 C93 121.2(7) . . ?
O9 C94 C93 115.7(7) . . ?
C94 C95 C90 118.7(7) . . ?
O8 C96 C97 107.2(6) . . ?
C96 C97 C98 115.2(6) . . ?
C100 C98 C99 111.7(8) . . ?
C100 C98 C97 110.5(7) . . ?
C99 C98 C97 110.6(7) . . ?
O9 C101 C102 114.8(10) . . ?
C101 C102 C103 108.4(16) . . ?
C105 C103 C104 110.1(16) . . ?
C105 C103 C102 111.3(15) . . ?
C104 C103 C102 113.0(16) . . ?
O9 C106 C107 95.1(10) . . ?
C108 C107 C106 106.8(18) . . ?
C110 C108 C109 113(2) . . ?
C110 C108 C107 108.6(18) . . ?
C109 C108 C107 109(2) . . ?

_refine_diff_density_max         1.050
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.085



_exptl_crystal_recrystallization_method 'Vapour deposition'
