# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1548312'
_audit_update_record             
;
2017-05-06 deposited with the CCDC.
2017-08-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            cothio
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H34 Co N6 O9 S'
_chemical_formula_weight         785.68

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   15.4896(5)
_cell_length_b                   18.1048(5)
_cell_length_c                   24.9836(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7006.3(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    64745
_cell_measurement_theta_min      1.630
_cell_measurement_theta_max      28.350

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_F_000             3256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.615
_shelx_estimated_absorpt_T_min   0.877
_shelx_estimated_absorpt_T_max   0.952
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.877
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 0
_diffrn_reflns_number            64745
_diffrn_reflns_av_unetI/netI     0.0770
_diffrn_reflns_av_R_equivalents  0.1276
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.630
_diffrn_reflns_theta_max         28.350
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8730
_reflns_number_gt                5250
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0627P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00080(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8730
_refine_ls_number_parameters     473
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.1201
_refine_ls_wR_factor_gt          0.0971
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_restrained_S_all      0.915
_refine_ls_shift/su_max          0.117
_refine_ls_shift/su_mean         0.001

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
O2 O 0.63743(10) -0.05269(8) 0.48962(7) 0.0174(4) Uani 1 1 d . . . . .
Co1 Co 0.61955(2) 0.05827(2) 0.49085(2) 0.01340(10) Uani 1 1 d . . . . .
O1 O 0.49449(11) 0.08624(9) 0.48428(7) 0.0208(4) Uani 1 1 d . . . . .
C1 C 0.73919(16) 0.15139(12) 0.49168(10) 0.0169(5) Uani 1 1 d . . . . .
C23 C 0.61414(17) 0.16619(13) -0.09792(11) 0.0210(6) Uani 1 1 d . . . . .
H23 H 0.6296 0.2147 -0.0903 0.025 Uiso 1 1 calc R U . . .
S1 S 0.78648(4) 0.29884(3) 0.48956(3) 0.01674(14) Uiso 1 1 d . . . . .
N1 N 0.62558(13) 0.06023(10) 0.40560(8) 0.0178(4) Uani 1 1 d . . . . .
N3 N 0.57755(15) 0.09088(11) -0.25786(9) 0.0280(6) Uani 1 1 d . . . . .
H3 H 0.5682 0.1358 -0.2482 0.034 Uiso 1 1 calc R U . . .
O3 O 0.66215(11) 0.17417(8) 0.48767(7) 0.0189(4) Uani 1 1 d . . . . .
O4 O 0.75714(11) 0.08405(8) 0.49434(7) 0.0218(4) Uani 1 1 d . . . . .
C5 C 0.89269(14) 0.32192(12) 0.49884(9) 0.0130(5) Uani 1 1 d . . . . .
C4 C 0.94383(16) 0.26069(12) 0.50573(10) 0.0185(5) Uani 1 1 d . . . . .
H4 H 1.0030 0.2625 0.5119 0.022 Uiso 1 1 calc R U . . .
N4 N 0.60801(13) 0.06422(10) -0.42392(8) 0.0188(5) Uani 1 1 d . . . . .
O9 O 0.20125(13) 0.24418(10) 0.26801(9) 0.0393(5) Uani 1 1 d . . . . .
O5 O 0.66955(16) -0.02802(10) 0.20918(8) 0.0465(6) Uani 1 1 d . . . . .
O8 O 0.48816(14) 0.26153(11) 0.25136(9) 0.0404(6) Uani 1 1 d . . . . .
O7 O 0.58382(16) -0.02675(10) -0.22603(8) 0.0431(6) Uani 1 1 d . . . . .
C16 C 0.65591(17) 0.05251(12) 0.04928(10) 0.0205(6) Uani 1 1 d . . . . .
H16 H 0.6790 0.0271 0.0202 0.025 Uiso 1 1 calc R U . . .
C2 C 0.80986(16) 0.20625(12) 0.49407(10) 0.0157(5) Uani 1 1 d . . . . .
O6 O 0.59383(11) 0.15040(9) -0.00671(7) 0.0198(4) Uani 1 1 d . . . . .
N2 N 0.64781(15) 0.08872(11) 0.23977(9) 0.0280(6) Uani 1 1 d . . . . .
H2 H 0.6480 0.1342 0.2297 0.034 Uiso 1 1 calc R U . . .
N5 N 0.38338(15) 0.23971(13) 0.18853(11) 0.0354(6) Uani 1 1 d . . . . .
N6 N 0.31184(15) 0.26353(12) 0.32781(10) 0.0315(6) Uani 1 1 d . . . . .
C31 C 0.4398(2) 0.21981(15) 0.22662(13) 0.0332(7) Uani 1 1 d . . . . .
H31 H 0.4426 0.1699 0.2351 0.040 Uiso 1 1 calc R U . . .
C13 C 0.58952(17) 0.12911(13) 0.13634(11) 0.0237(6) Uani 1 1 d . . . . .
H13 H 0.5674 0.1552 0.1653 0.028 Uiso 1 1 calc R U . . .
C33 C 0.3695(2) 0.31666(17) 0.17446(16) 0.0548(10) Uani 1 1 d . . . . .
H33A H 0.4008 0.3477 0.1988 0.082 Uiso 1 1 calc R U . . .
H33B H 0.3090 0.3279 0.1767 0.082 Uiso 1 1 calc R U . . .
H33C H 0.3894 0.3253 0.1386 0.082 Uiso 1 1 calc R U . . .
C32 C 0.3304(2) 0.18554(19) 0.16115(15) 0.0551(10) Uani 1 1 d . . . . .
H32A H 0.3436 0.1860 0.1236 0.083 Uiso 1 1 calc R U . . .
H32B H 0.2705 0.1974 0.1662 0.083 Uiso 1 1 calc R U . . .
H32C H 0.3419 0.1373 0.1755 0.083 Uiso 1 1 calc R U . . .
C17 C 0.66931(17) 0.02751(13) 0.10083(11) 0.0241(6) Uani 1 1 d . . . . .
H17 H 0.7002 -0.0159 0.1061 0.029 Uiso 1 1 calc R U . . .
C35 C 0.3191(2) 0.18705(16) 0.34418(16) 0.0519(10) Uani 1 1 d . . . . .
H35A H 0.2896 0.1801 0.3776 0.078 Uiso 1 1 calc R U . . .
H35B H 0.3790 0.1745 0.3484 0.078 Uiso 1 1 calc R U . . .
H35C H 0.2938 0.1559 0.3174 0.078 Uiso 1 1 calc R U . . .
C3 C 0.89552(16) 0.19430(12) 0.50228(10) 0.0191(6) Uani 1 1 d . . . . .
H3A H 0.9199 0.1475 0.5053 0.023 Uiso 1 1 calc R U . . .
C6 C 0.59226(17) 0.11829(13) 0.37968(11) 0.0222(6) Uani 1 1 d . . . . .
H6 H 0.5629 0.1536 0.3997 0.027 Uiso 1 1 calc R U . . .
C12 C 0.63770(17) 0.06577(13) 0.14508(11) 0.0216(6) Uani 1 1 d . . . . .
C9 C 0.67640(18) 0.01509(13) 0.32091(11) 0.0270(6) Uani 1 1 d . . . . .
H9 H 0.7056 -0.0213 0.3019 0.032 Uiso 1 1 calc R U . . .
C30 C 0.59580(18) 0.13002(13) -0.40047(11) 0.0263(6) Uani 1 1 d . . . . .
H30 H 0.5948 0.1717 -0.4222 0.032 Uiso 1 1 calc R U . . .
C18 C 0.59553(16) 0.11758(12) -0.05657(10) 0.0177(5) Uani 1 1 d . . . . .
C11 C 0.65366(19) 0.03695(14) 0.20018(11) 0.0266(6) Uani 1 1 d . . . . .
C7 C 0.59879(18) 0.12893(13) 0.32553(11) 0.0242(6) Uani 1 1 d . . . . .
H7 H 0.5752 0.1707 0.3095 0.029 Uiso 1 1 calc R U . . .
C22 C 0.60964(17) 0.14260(13) -0.15025(11) 0.0230(6) Uani 1 1 d . . . . .
H22 H 0.6216 0.1754 -0.1779 0.028 Uiso 1 1 calc R U . . .
C19 C 0.57388(17) 0.04513(13) -0.06703(11) 0.0253(6) Uani 1 1 d . . . . .
H19 H 0.5619 0.0125 -0.0392 0.030 Uiso 1 1 calc R U . . .
C34 C 0.2541(2) 0.28425(15) 0.29149(13) 0.0336(7) Uani 1 1 d . . . . .
H34 H 0.2532 0.3342 0.2827 0.040 Uiso 1 1 calc R U . . .
C14 C 0.57400(17) 0.15387(13) 0.08505(11) 0.0220(6) Uani 1 1 d . . . . .
H14 H 0.5409 0.1961 0.0796 0.026 Uiso 1 1 calc R U . . .
C8 C 0.64147(17) 0.07595(13) 0.29486(11) 0.0231(6) Uani 1 1 d . . . . .
C10 C 0.66678(18) 0.00977(13) 0.37567(11) 0.0244(6) Uani 1 1 d . . . . .
H10 H 0.6902 -0.0312 0.3928 0.029 Uiso 1 1 calc R U . . .
C27 C 0.5970(2) 0.01003(14) -0.33617(12) 0.0293(7) Uani 1 1 d . . . . .
H27 H 0.5967 -0.0326 -0.3154 0.035 Uiso 1 1 calc R U . . .
C28 C 0.60829(18) 0.00592(13) -0.39071(11) 0.0269(7) Uani 1 1 d . . . . .
H28 H 0.6167 -0.0406 -0.4057 0.032 Uiso 1 1 calc R U . . .
C29 C 0.58471(19) 0.13968(14) -0.34654(11) 0.0271(6) Uani 1 1 d . . . . .
H29 H 0.5763 0.1868 -0.3326 0.033 Uiso 1 1 calc R U . . .
C21 C 0.58733(17) 0.06995(13) -0.16190(11) 0.0215(6) Uani 1 1 d . . . . .
C20 C 0.57029(19) 0.02194(14) -0.11969(11) 0.0271(6) Uani 1 1 d . . . . .
H20 H 0.5561 -0.0269 -0.1271 0.033 Uiso 1 1 calc R U . . .
C15 C 0.60769(16) 0.11586(12) 0.04151(10) 0.0177(5) Uani 1 1 d . . . . .
C26 C 0.58608(18) 0.07857(13) -0.31263(11) 0.0225(6) Uani 1 1 d . . . . .
C36 C 0.3684(2) 0.31567(17) 0.35396(14) 0.0484(9) Uani 1 1 d . . . . .
H36A H 0.3553 0.3173 0.3915 0.073 Uiso 1 1 calc R U . . .
H36B H 0.3603 0.3638 0.3386 0.073 Uiso 1 1 calc R U . . .
H36C H 0.4273 0.3005 0.3491 0.073 Uiso 1 1 calc R U . . .
C25 C 0.58239(19) 0.03946(14) -0.21735(11) 0.0265(6) Uani 1 1 d . . . . .
C37 C 0.41925(15) 0.10011(12) 0.49905(9) 0.0142(5) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2 C37 1.260(3) 5_656 ?
O2 Co1 2.0280(15) . ?
Co1 O1 2.0088(17) . ?
Co1 N1 2.132(2) . ?
Co1 N4 2.140(2) 1_556 ?
Co1 O4 2.1835(17) . ?
Co1 O3 2.2011(15) . ?
Co1 C1 2.506(2) . ?
O1 C37 1.248(3) . ?
C1 O4 1.252(3) . ?
C1 O3 1.267(3) . ?
C1 C2 1.479(3) . ?
C23 C22 1.377(4) . ?
C23 C18 1.387(3) . ?
C23 H23 0.9300 . ?
S1 C5 1.713(2) . ?
S1 C2 1.719(2) . ?
N1 C6 1.338(3) . ?
N1 C10 1.342(3) . ?
N3 C25 1.377(3) . ?
N3 C26 1.393(3) . ?
N3 H3 0.8600 . ?
C5 C4 1.373(3) . ?
C5 C37 1.471(3) 2_556 ?
C4 C3 1.418(3) . ?
C4 H4 0.9300 . ?
N4 C30 1.341(3) . ?
N4 C28 1.343(3) . ?
N4 Co1 2.140(2) 1_554 ?
O9 C34 1.241(3) . ?
O5 C11 1.223(3) . ?
O8 C31 1.231(3) . ?
O7 C25 1.219(3) . ?
C16 C15 1.382(3) . ?
C16 C17 1.381(4) . ?
C16 H16 0.9300 . ?
C2 C3 1.360(3) . ?
O6 C15 1.374(3) . ?
O6 C18 1.380(3) . ?
N2 C11 1.366(3) . ?
N2 C8 1.399(3) . ?
N2 H2 0.8600 . ?
N5 C31 1.341(4) . ?
N5 C32 1.451(4) . ?
N5 C33 1.453(4) . ?
N6 C34 1.328(4) . ?
N6 C36 1.445(4) . ?
N6 C35 1.448(3) . ?
C31 H31 0.9300 . ?
C13 C14 1.379(4) . ?
C13 C12 1.385(3) . ?
C13 H13 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C17 C12 1.394(4) . ?
C17 H17 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C3 H3A 0.9300 . ?
C6 C7 1.370(4) . ?
C6 H6 0.9300 . ?
C12 C11 1.493(4) . ?
C9 C10 1.379(4) . ?
C9 C8 1.389(3) . ?
C9 H9 0.9300 . ?
C30 C29 1.369(4) . ?
C30 H30 0.9300 . ?
C18 C19 1.379(3) . ?
C7 C8 1.394(4) . ?
C7 H7 0.9300 . ?
C22 C21 1.391(3) . ?
C22 H22 0.9300 . ?
C19 C20 1.382(4) . ?
C19 H19 0.9300 . ?
C34 H34 0.9300 . ?
C14 C15 1.389(3) . ?
C14 H14 0.9300 . ?
C10 H10 0.9300 . ?
C27 C28 1.376(4) . ?
C27 C26 1.384(3) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C26 1.394(3) . ?
C29 H29 0.9300 . ?
C21 C20 1.392(4) . ?
C21 C25 1.493(4) . ?
C20 H20 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 O2 1.260(3) 5_656 ?
C37 C5 1.471(3) 2_456 ?

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
C37 O2 Co1 125.19(15) 5_656 . ?
O1 Co1 O2 112.35(7) . . ?
O1 Co1 N1 87.50(8) . . ?
O2 Co1 N1 89.74(7) . . ?
O1 Co1 N4 89.32(7) . 1_556 ?
O2 Co1 N4 94.38(7) . 1_556 ?
N1 Co1 N4 175.53(7) . 1_556 ?
O1 Co1 O4 152.94(7) . . ?
O2 Co1 O4 94.53(6) . . ?
N1 Co1 O4 89.64(7) . . ?
N4 Co1 O4 91.77(7) 1_556 . ?
O1 Co1 O3 92.62(7) . . ?
O2 Co1 O3 154.52(7) . . ?
N1 Co1 O3 86.27(7) . . ?
N4 Co1 O3 90.74(7) 1_556 . ?
O4 Co1 O3 60.33(6) . . ?
O1 Co1 C1 122.97(7) . . ?
O2 Co1 C1 124.44(7) . . ?
N1 Co1 C1 87.97(8) . . ?
N4 Co1 C1 91.13(8) 1_556 . ?
O4 Co1 C1 29.98(7) . . ?
O3 Co1 C1 30.35(7) . . ?
C37 O1 Co1 157.97(17) . . ?
O4 C1 O3 122.0(2) . . ?
O4 C1 C2 119.2(2) . . ?
O3 C1 C2 118.8(2) . . ?
O4 C1 Co1 60.63(12) . . ?
O3 C1 Co1 61.41(12) . . ?
C2 C1 Co1 178.15(18) . . ?
C22 C23 C18 120.0(2) . . ?
C22 C23 H23 120.0 . . ?
C18 C23 H23 120.0 . . ?
C5 S1 C2 91.53(11) . . ?
C6 N1 C10 116.6(2) . . ?
C6 N1 Co1 118.66(17) . . ?
C10 N1 Co1 124.48(17) . . ?
C25 N3 C26 127.5(2) . . ?
C25 N3 H3 116.3 . . ?
C26 N3 H3 116.3 . . ?
C1 O3 Co1 88.24(13) . . ?
C1 O4 Co1 89.39(14) . . ?
C4 C5 C37 127.5(2) . 2_556 ?
C4 C5 S1 111.96(18) . . ?
C37 C5 S1 120.49(17) 2_556 . ?
C5 C4 C3 111.8(2) . . ?
C5 C4 H4 124.1 . . ?
C3 C4 H4 124.1 . . ?
C30 N4 C28 115.4(2) . . ?
C30 N4 Co1 119.44(17) . 1_554 ?
C28 N4 Co1 125.11(17) . 1_554 ?
C15 C16 C17 119.0(2) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C3 C2 C1 128.4(2) . . ?
C3 C2 S1 111.76(17) . . ?
C1 C2 S1 119.76(18) . . ?
C15 O6 C18 126.32(19) . . ?
C11 N2 C8 127.1(2) . . ?
C11 N2 H2 116.4 . . ?
C8 N2 H2 116.4 . . ?
C31 N5 C32 121.4(3) . . ?
C31 N5 C33 121.7(3) . . ?
C32 N5 C33 116.8(3) . . ?
C34 N6 C36 122.2(2) . . ?
C34 N6 C35 121.0(3) . . ?
C36 N6 C35 116.7(3) . . ?
O8 C31 N5 126.0(3) . . ?
O8 C31 H31 117.0 . . ?
N5 C31 H31 117.0 . . ?
C14 C13 C12 120.6(2) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
N5 C33 H33A 109.5 . . ?
N5 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N5 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N5 C32 H32A 109.5 . . ?
N5 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N5 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C16 C17 C12 121.6(2) . . ?
C16 C17 H17 119.2 . . ?
C12 C17 H17 119.2 . . ?
N6 C35 H35A 109.5 . . ?
N6 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N6 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C2 C3 C4 112.9(2) . . ?
C2 C3 H3A 123.6 . . ?
C4 C3 H3A 123.6 . . ?
N1 C6 C7 124.0(2) . . ?
N1 C6 H6 118.0 . . ?
C7 C6 H6 118.0 . . ?
C13 C12 C17 118.4(2) . . ?
C13 C12 C11 121.6(2) . . ?
C17 C12 C11 120.0(2) . . ?
C10 C9 C8 118.6(2) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
N4 C30 C29 124.1(2) . . ?
N4 C30 H30 117.9 . . ?
C29 C30 H30 117.9 . . ?
O6 C18 C19 125.2(2) . . ?
O6 C18 C23 113.8(2) . . ?
C19 C18 C23 120.9(2) . . ?
O5 C11 N2 122.7(3) . . ?
O5 C11 C12 122.6(2) . . ?
N2 C11 C12 114.6(2) . . ?
C6 C7 C8 118.7(2) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
C23 C22 C21 120.3(2) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C18 C19 C20 118.6(2) . . ?
C18 C19 H19 120.7 . . ?
C20 C19 H19 120.7 . . ?
O9 C34 N6 127.0(3) . . ?
O9 C34 H34 116.5 . . ?
N6 C34 H34 116.5 . . ?
C13 C14 C15 120.1(2) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C9 C8 C7 118.2(3) . . ?
C9 C8 N2 124.4(2) . . ?
C7 C8 N2 117.4(2) . . ?
N1 C10 C9 123.8(2) . . ?
N1 C10 H10 118.1 . . ?
C9 C10 H10 118.1 . . ?
C28 C27 C26 119.0(2) . . ?
C28 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
N4 C28 C27 124.7(2) . . ?
N4 C28 H28 117.7 . . ?
C27 C28 H28 117.7 . . ?
C30 C29 C26 119.7(2) . . ?
C30 C29 H29 120.2 . . ?
C26 C29 H29 120.2 . . ?
C22 C21 C20 118.6(2) . . ?
C22 C21 C25 123.8(2) . . ?
C20 C21 C25 117.5(2) . . ?
C19 C20 C21 121.6(2) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
O6 C15 C16 125.8(2) . . ?
O6 C15 C14 113.7(2) . . ?
C16 C15 C14 120.3(2) . . ?
C27 C26 N3 124.9(2) . . ?
C27 C26 C29 117.1(3) . . ?
N3 C26 C29 118.0(2) . . ?
N6 C36 H36A 109.5 . . ?
N6 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N6 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O7 C25 N3 122.4(3) . . ?
O7 C25 C21 121.9(2) . . ?
N3 C25 C21 115.8(2) . . ?
O1 C37 O2 125.4(2) . 5_656 ?
O1 C37 C5 117.7(2) . 2_456 ?
O2 C37 C5 116.8(2) 5_656 2_456 ?

_refine_diff_density_max         1.838
_refine_diff_density_min         -1.046
_refine_diff_density_rms         0.149

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1548310'
_audit_update_record             
;
2017-05-06 deposited with the CCDC.
2017-08-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            Nickel
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76 H71 N12 Ni2 O18'
_chemical_formula_weight         1557.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

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

_cell_length_a                   10.1996(3)
_cell_length_b                   14.8778(5)
_cell_length_c                   24.9089(7)
_cell_angle_alpha                90.7630(10)
_cell_angle_beta                 93.2890(10)
_cell_angle_gamma                99.624(2)
_cell_volume                     3719.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    67242
_cell_measurement_theta_min      0.819
_cell_measurement_theta_max      28.363

_exptl_crystal_description       Needle
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_F_000             1622
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.585
_shelx_estimated_absorpt_T_min   0.933
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.933
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 0
_diffrn_reflns_number            67242
_diffrn_reflns_av_unetI/netI     0.2412
_diffrn_reflns_av_R_equivalents  0.1676
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         0.819
_diffrn_reflns_theta_max         28.363
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             18191
_reflns_number_gt                6624
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0598P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18191
_refine_ls_number_parameters     982
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1776
_refine_ls_R_factor_gt           0.0554
_refine_ls_wR_factor_ref         0.1613
_refine_ls_wR_factor_gt          0.1160
_refine_ls_goodness_of_fit_ref   0.799
_refine_ls_restrained_S_all      0.799
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni2 Ni 0.47698(5) 0.35542(4) 0.01254(2) 0.02377(16) Uani 1 1 d . . . . .
Ni1 Ni 0.02632(5) 0.14500(4) 0.50948(2) 0.02371(16) Uani 1 1 d . . . . .
O56 O 0.1955(3) 0.09209(19) 0.51683(10) 0.0310(7) Uani 1 1 d . . . . .
O70 O -0.1378(3) 0.0490(2) 0.51760(11) 0.0364(8) Uani 1 1 d . . . . .
C50 C 0.0332(11) 0.4334(6) 0.1717(4) 0.196(5) Uani 1 1 d . . . . .
H50A H 0.0860 0.4230 0.1423 0.294 Uiso 1 1 calc R U . . .
H50B H -0.0590 0.4111 0.1620 0.294 Uiso 1 1 calc R U . . .
H50C H 0.0609 0.4019 0.2027 0.294 Uiso 1 1 calc R U . . .
O5 O 0.3225(4) 0.3835(3) -0.27115(13) 0.0920(16) Uani 1 1 d . . . . .
C35 C 0.4871(5) 0.1916(3) 0.01136(15) 0.0294(11) Uani 1 1 d . . . . .
O O 0.6434(3) 0.4515(2) 0.01868(12) 0.0383(8) Uani 1 1 d . . . . .
C202 C 0.8654(4) 0.5074(3) 0.00003(15) 0.0255(10) Uani 1 1 d . . . . .
O58 O 0.3086(3) 0.4080(2) 0.01190(10) 0.0328(8) Uani 1 1 d . . . . .
O4 O 0.5936(3) 0.24797(19) 0.01673(10) 0.0314(8) Uani 1 1 d . . . . .
O3 O 0.3752(3) 0.2176(2) 0.00923(11) 0.0365(8) Uani 1 1 d . . . . .
N6 N 0.4840(4) 0.3532(2) -0.07127(13) 0.0320(9) Uani 1 1 d . . . . .
O1 O -0.0959(3) 0.1971(2) 1.00855(11) 0.0405(9) Uani 1 1 d . . . . .
N4 N 0.0161(4) 0.1326(2) 0.42617(13) 0.0321(9) Uani 1 1 d . . . . .
N3 N 0.0261(4) 0.1607(2) 0.59302(12) 0.0293(9) Uani 1 1 d . . . . .
C60 C 0.2211(4) 0.0176(3) 0.50007(14) 0.0234(10) Uani 1 1 d . . . . .
C8 C 0.9608(4) 0.5826(3) -0.00910(16) 0.0307(11) Uani 1 1 d . . . . .
H8 H 0.9344 0.6386 -0.0152 0.037 Uiso 1 1 calc R U . . .
O2 O 0.5914(3) 0.3047(2) -0.48708(11) 0.0420(9) Uani 1 1 d . . . . .
C5 C 0.7207(4) 0.5165(3) 0.00126(14) 0.0220(10) Uani 1 1 d . . . . .
N10 N 0.5404(6) 0.0341(4) 0.17256(19) 0.0842(19) Uani 1 1 d . . . . .
O52 O 0.1579(5) 0.6447(4) 0.23606(18) 0.1008(18) Uani 1 1 d . . . . .
C02 C 0.5954(5) 0.3641(4) 0.12465(18) 0.0592(17) Uani 1 1 d . . . . .
H02 H 0.6736 0.3708 0.1065 0.071 Uiso 1 1 calc R U . . .
C03 C 0.4145(6) 0.3944(5) 0.3983(2) 0.082(2) Uani 1 1 d . . . . .
H03 H 0.3579 0.4359 0.3900 0.098 Uiso 1 1 calc R U . . .
O150 O 0.6930(5) 0.1112(5) 0.2309(2) 0.129(2) Uani 1 1 d . . . . .
H150 H 0.6319 0.1385 0.2373 0.193 Uiso 1 1 calc R U . . .
C05 C 0.5836(6) 0.2726(3) 0.42241(18) 0.0530(15) Uani 1 1 d . . . . .
H05 H 0.6410 0.2316 0.4306 0.064 Uiso 1 1 calc R U . . .
C06 C 0.0786(6) 0.1584(4) 0.80075(19) 0.0568(16) Uani 1 1 d . . . . .
C39 C 0.3791(5) 0.0293(3) -0.00809(18) 0.0379(12) Uani 1 1 d . . . . .
H39 H 0.2975 0.0488 -0.0137 0.045 Uiso 1 1 calc R U . . .
C08 C -0.0786(5) 0.2058(4) 0.66991(18) 0.0581(16) Uani 1 1 d . . . . .
H08 H -0.1466 0.2327 0.6832 0.070 Uiso 1 1 calc R U . . .
C09 C 0.0656(7) 0.1213(5) 0.2206(2) 0.075(2) Uani 1 1 d . . . . .
C0G C 0.3750(5) 0.3317(3) -0.37649(17) 0.0478(14) Uani 1 1 d . . . . .
H0G H 0.2859 0.3294 -0.3696 0.057 Uiso 1 1 calc R U . . .
C0N C -0.1415(5) 0.1687(3) 0.91704(17) 0.0502(15) Uani 1 1 d . . . . .
H0N H -0.2313 0.1642 0.9234 0.060 Uiso 1 1 calc R U . . .
C0Y C -0.1012(5) 0.1624(4) 0.86506(18) 0.0528(16) Uani 1 1 d . . . . .
H0Y H -0.1647 0.1554 0.8363 0.063 Uiso 1 1 calc R U . . .
O15 O 0.1270(3) 0.28295(19) 0.50407(11) 0.0346(8) Uani 1 1 d . . . . .
C0Q C -0.0067(6) 0.1293(4) 0.31355(18) 0.0490(15) Uani 1 1 d . . . . .
C4 C -0.1137(5) 0.4358(3) 0.48931(17) 0.0364(12) Uani 1 1 d . . . . .
H4 H -0.1903 0.3929 0.4822 0.044 Uiso 1 1 calc R U . . .
C0F C 0.5963(6) 0.3212(4) -0.14877(19) 0.0645(18) Uani 1 1 d . . . . .
H0F H 0.6697 0.3013 -0.1625 0.077 Uiso 1 1 calc R U . . .
C0R C 0.4251(6) 0.3591(4) -0.27911(19) 0.0553(16) Uani 1 1 d . . . . .
C0C C 0.1121(6) 0.1379(4) 0.68222(18) 0.0665(19) Uani 1 1 d . . . . .
H0C H 0.1760 0.1161 0.7042 0.080 Uiso 1 1 calc R U . . .
C62 C 0.4026(5) -0.0749(3) 0.48815(17) 0.0366(12) Uani 1 1 d . . . . .
H62 H 0.3373 -0.1255 0.4799 0.044 Uiso 1 1 calc R U . . .
C0H C -0.0464(5) 0.1757(3) 0.05830(17) 0.0347(12) Uani 1 1 d . . . . .
C0A C 0.0403(6) 0.1178(4) 0.06914(19) 0.071(2) Uani 1 1 d . . . . .
H0A H 0.0765 0.0900 0.0412 0.086 Uiso 1 1 calc R U . . .
C3 C 0.1210(5) 0.4724(3) 0.51031(17) 0.0368(12) Uani 1 1 d . . . . .
H3 H 0.2027 0.4536 0.5173 0.044 Uiso 1 1 calc R U . . .
C0I C -0.1175(5) 0.1204(3) 0.34325(18) 0.0514(15) Uani 1 1 d . . . . .
H0I H -0.2021 0.1132 0.3261 0.062 Uiso 1 1 calc R U . . .
C0L C 0.6042(6) 0.3622(4) 0.17974(19) 0.0699(19) Uani 1 1 d . . . . .
H0L H 0.6872 0.3655 0.1979 0.084 Uiso 1 1 calc R U . . .
C0U C 0.3914(6) 0.3683(4) -0.1598(2) 0.071(2) Uani 1 1 d . . . . .
H0U H 0.3205 0.3830 -0.1812 0.085 Uiso 1 1 calc R U . . .
O53 O 0.3374(5) 0.8410(4) 0.2480(2) 0.112(2) Uani 1 1 d . . . . .
C0W C 0.4524(6) 0.3812(4) 0.45160(19) 0.0622(17) Uani 1 1 d . . . . .
H0W H 0.4215 0.4134 0.4791 0.075 Uiso 1 1 calc R U . . .
C0S C -0.0686(5) 0.1965(4) 0.61554(18) 0.0548(16) Uani 1 1 d . . . . .
H0S H -0.1326 0.2168 0.5929 0.066 Uiso 1 1 calc R U . . .
C0M C 0.5413(5) 0.3245(3) -0.43839(15) 0.0331(12) Uani 1 1 d . . . . .
C0J C 0.0136(5) 0.1748(3) 0.70458(17) 0.0431(14) Uani 1 1 d . . . . .
C0O C 0.4174(7) 0.3647(5) 0.3002(2) 0.080(2) Uani 1 1 d . . . . .
C1 C 0.4921(5) 0.0918(3) 0.00631(16) 0.0291(11) Uani 1 1 d . . . . .
C0K C 0.6031(5) 0.3534(4) -0.34543(18) 0.0523(15) Uani 1 1 d . . . . .
H0K H 0.6683 0.3632 -0.3173 0.063 Uiso 1 1 calc R U . . .
C0Z C 0.4979(5) 0.3431(4) -0.18292(17) 0.0472(14) Uani 1 1 d . . . . .
C0D C 0.0214(6) 0.1393(4) 0.16439(18) 0.0557(16) Uani 1 1 d . . . . .
C1R C 0.0749(6) 0.1003(5) 0.1220(2) 0.082(2) Uani 1 1 d . . . . .
H1R H 0.1357 0.0612 0.1291 0.098 Uiso 1 1 calc R U . . .
C1L C 0.1215(5) 0.1440(4) 0.39704(18) 0.0532(15) Uani 1 1 d . . . . .
H1L H 0.2049 0.1530 0.4153 0.064 Uiso 1 1 calc R U . . .
C1H C 0.6403(5) 0.3436(3) -0.39728(17) 0.0451(14) Uani 1 1 d . . . . .
H1H H 0.7298 0.3497 -0.4045 0.054 Uiso 1 1 calc R U . . .
C1I C 0.5875(5) 0.3285(4) -0.09442(18) 0.0526(15) Uani 1 1 d . . . . .
H1I H 0.6581 0.3155 -0.0722 0.063 Uiso 1 1 calc R U . . .
C63 C 0.4642(4) 0.0832(3) 0.51158(17) 0.0338(11) Uani 1 1 d . . . . .
H63 H 0.4406 0.1395 0.5192 0.041 Uiso 1 1 calc R U . . .
N7 N 0.5079(5) 0.3512(3) 0.26362(15) 0.0661(15) Uani 1 1 d . . . . .
H7 H 0.5825 0.3386 0.2766 0.079 Uiso 1 1 calc R U . . .
C1K C 0.4931(6) 0.3555(4) 0.20820(18) 0.0528(16) Uani 1 1 d . . . . .
C25 C 0.0075(5) 0.4080(3) 0.49956(16) 0.0293(11) Uani 1 1 d . . . . .
C1G C -0.1043(6) 0.2124(3) 0.09915(18) 0.0534(15) Uani 1 1 d . . . . .
H1G H -0.1665 0.2503 0.0916 0.064 Uiso 1 1 calc R U . . .
C1A C -0.1023(5) 0.1223(3) 0.39826(17) 0.0466(14) Uani 1 1 d . . . . .
H1A H -0.1787 0.1159 0.4175 0.056 Uiso 1 1 calc R U . . .
C1W C 0.5453(6) 0.2867(4) 0.37007(19) 0.0608(17) Uani 1 1 d . . . . .
H1W H 0.5776 0.2551 0.3427 0.073 Uiso 1 1 calc R U . . .
N2 N -0.0258(5) 0.1304(3) 0.25776(15) 0.0629(14) Uani 1 1 d . . . . .
H2A H -0.1036 0.1376 0.2452 0.076 Uiso 1 1 calc R U . . .
C1Q C 0.0292(5) 0.1662(3) 0.85546(17) 0.0423(13) Uani 1 1 d . . . . .
C1M C 0.4101(5) 0.3180(3) -0.42863(17) 0.0403(13) Uani 1 1 d . . . . .
H1M H 0.3448 0.3046 -0.4565 0.048 Uiso 1 1 calc R U . . .
O6 O 0.3128(5) 0.3887(4) 0.28770(15) 0.135(2) Uani 1 1 d . . . . .
C1O C 0.1170(5) 0.1329(3) 0.62681(18) 0.0533(16) Uani 1 1 d . . . . .
H1O H 0.1866 0.1092 0.6125 0.064 Uiso 1 1 calc R U . . .
C1U C 0.3729(5) 0.3471(4) 0.12327(19) 0.0669(19) Uani 1 1 d . . . . .
H1U H 0.2909 0.3410 0.1040 0.080 Uiso 1 1 calc R U . . .
N1 N -0.0019(4) 0.1830(3) 0.75977(14) 0.0561(13) Uani 1 1 d . . . . .
H1 H -0.0695 0.2060 0.7689 0.067 Uiso 1 1 calc R U . . .
C1V C 0.0857(5) 0.1868(3) 0.95079(17) 0.0468(14) Uani 1 1 d . . . . .
H1V H 0.1491 0.1956 0.9796 0.056 Uiso 1 1 calc R U . . .
C2 C 0.6131(5) 0.0614(3) 0.01412(17) 0.0385(12) Uani 1 1 d . . . . .
H2 H 0.6899 0.1031 0.0236 0.046 Uiso 1 1 calc R U . . .
C1B C 0.5355(5) 0.3202(3) 0.46301(17) 0.0376(13) Uani 1 1 d . . . . .
N8 N 0.4798(4) 0.3568(2) 0.09606(13) 0.0339(10) Uani 1 1 d . . . . .
C1T C 0.3893(6) 0.3720(4) -0.10517(18) 0.0614(18) Uani 1 1 d . . . . .
H1T H 0.3149 0.3892 -0.0907 0.074 Uiso 1 1 calc R U . . .
C57 C 0.6464(9) 0.0381(7) 0.2011(4) 0.130(3) Uani 1 1 d . . . . .
H57 H 0.6923 -0.0109 0.2012 0.156 Uiso 1 1 calc R U . . .
N5 N 0.5098(4) 0.3361(3) -0.23823(14) 0.0575(13) Uani 1 1 d . . . . .
H5 H 0.5782 0.3149 -0.2481 0.069 Uiso 1 1 calc R U . . .
C10 C 0.4726(5) 0.3488(3) -0.33450(17) 0.0440(14) Uani 1 1 d . . . . .
C100 C 0.3660(4) 0.0083(3) 0.50013(15) 0.0237(10) Uani 1 1 d . . . . .
C12 C -0.0449(5) 0.1820(3) 0.95938(16) 0.0330(12) Uani 1 1 d . . . . .
O20 O 0.1727(5) 0.1016(4) 0.23191(14) 0.131(2) Uani 1 1 d . . . . .
C14 C -0.0708(6) 0.1935(4) 0.15228(18) 0.0593(16) Uani 1 1 d . . . . .
H14 H -0.1120 0.2183 0.1799 0.071 Uiso 1 1 calc R U . . .
N11 N 0.0506(6) 0.5271(4) 0.1838(2) 0.0824(17) Uani 1 1 d . . . . .
C16 C 0.4605(6) 0.3462(4) 0.35729(18) 0.0599(17) Uani 1 1 d . . . . .
C16E C 0.1345(8) 0.5674(7) 0.2221(3) 0.119(3) Uani 1 1 d . . . . .
H16E H 0.1827 0.5292 0.2412 0.142 Uiso 1 1 calc R U . . .
C17 C 0.1241(5) 0.1785(4) 0.89907(18) 0.0520(15) Uani 1 1 d . . . . .
H17 H 0.2138 0.1811 0.8930 0.062 Uiso 1 1 calc R U . . .
C7 C 0.9049(4) 0.4238(3) 0.00932(16) 0.0314(11) Uani 1 1 d . . . . .
H7A H 0.8422 0.3727 0.0156 0.038 Uiso 1 1 calc R U . . .
C18 C 0.1174(5) 0.1436(4) 0.34158(18) 0.0604(17) Uani 1 1 d . . . . .
H18 H 0.1955 0.1526 0.3234 0.073 Uiso 1 1 calc R U . . .
C19E C 0.3732(6) 0.3452(5) 0.1791(2) 0.088(2) Uani 1 1 d . . . . .
H19E H 0.2937 0.3372 0.1963 0.106 Uiso 1 1 calc R U . . .
O50 O 0.1828(5) 0.1344(4) 0.79363(13) 0.1006(18) Uani 1 1 d . . . . .
C200 C 0.4942(11) -0.0552(6) 0.1428(3) 0.201(6) Uani 1 1 d . . . . .
H20A H 0.5599 -0.0660 0.1186 0.301 Uiso 1 1 calc R U . . .
H20B H 0.4115 -0.0530 0.1228 0.301 Uiso 1 1 calc R U . . .
H20C H 0.4815 -0.1035 0.1681 0.301 Uiso 1 1 calc R U . . .
C201 C 0.4567(10) 0.0945(8) 0.1635(4) 0.221(7) Uani 1 1 d . . . . .
H20D H 0.4437 0.1239 0.1969 0.332 Uiso 1 1 calc R U . . .
H20E H 0.3726 0.0631 0.1483 0.332 Uiso 1 1 calc R U . . .
H20F H 0.4944 0.1395 0.1389 0.332 Uiso 1 1 calc R U . . .
O16 O -0.0912(3) 0.25160(19) 0.49969(10) 0.0299(7) Uani 1 1 d . . . . .
C38 C 0.0146(5) 0.3078(3) 0.50048(15) 0.0283(11) Uani 1 1 d . . . . .
N12 N 0.4304(6) 0.9481(4) 0.3106(2) 0.0743(15) Uani 1 1 d . . . . .
C52 C 0.3417(8) 0.9147(6) 0.2702(3) 0.099(3) Uani 1 1 d . . . . .
H52 H 0.2796 0.9505 0.2584 0.119 Uiso 1 1 calc R U . . .
C53 C 0.5321(8) 0.8997(6) 0.3273(3) 0.150(4) Uani 1 1 d . . . . .
H53A H 0.4983 0.8537 0.3519 0.225 Uiso 1 1 calc R U . . .
H53B H 0.6049 0.9409 0.3447 0.225 Uiso 1 1 calc R U . . .
H53C H 0.5624 0.8714 0.2965 0.225 Uiso 1 1 calc R U . . .
C54 C 0.4345(10) 1.0345(6) 0.3364(4) 0.171(4) Uani 1 1 d . . . . .
H54A H 0.4208 1.0788 0.3099 0.257 Uiso 1 1 calc R U . . .
H54B H 0.5197 1.0527 0.3553 0.257 Uiso 1 1 calc R U . . .
H54C H 0.3656 1.0302 0.3614 0.257 Uiso 1 1 calc R U . . .
N14 N 0.9466(6) 0.4480(4) 0.3343(2) 0.0835(19) Uani 1 1 d . . . . .
O54 O 0.7848(5) 0.3566(4) 0.2914(2) 0.133(2) Uani 1 1 d . . . . .
H54 H 0.8365 0.3199 0.2902 0.200 Uiso 1 1 calc R U . . .
C55 C 0.8480(11) 0.4343(10) 0.3132(4) 0.243(9) Uani 1 1 d . . . . .
H55 H 0.8030 0.4836 0.3103 0.292 Uiso 1 1 calc R U . . .
C67 C 1.0267(11) 0.3804(9) 0.3477(4) 0.199(6) Uani 1 1 d . . . . .
C56 C 1.0154(13) 0.5301(8) 0.3539(4) 0.289(10) Uani 1 1 d . . . . .
H56A H 0.9816 0.5788 0.3358 0.434 Uiso 1 1 calc R U . . .
H56B H 1.1082 0.5337 0.3478 0.434 Uiso 1 1 calc R U . . .
H56C H 1.0046 0.5352 0.3918 0.434 Uiso 1 1 calc R U . . .
C68 C -0.0329(11) 0.5742(7) 0.1563(5) 0.250(7) Uani 1 1 d . . . . .
H68A H 0.0032 0.5928 0.1227 0.375 Uiso 1 1 calc R U . . .
H68B H -0.0429 0.6272 0.1771 0.375 Uiso 1 1 calc R U . . .
H68C H -0.1182 0.5362 0.1497 0.375 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
Ni2 O58 2.002(3) . ?
Ni2 O 2.025(3) . ?
Ni2 N8 2.079(3) . ?
Ni2 N6 2.093(3) . ?
Ni2 O3 2.136(3) . ?
Ni2 O4 2.146(3) . ?
Ni2 C35 2.457(4) . ?
Ni1 O56 2.013(3) . ?
Ni1 O70 2.032(3) . ?
Ni1 N4 2.076(3) . ?
Ni1 N3 2.091(3) . ?
Ni1 O15 2.146(3) . ?
Ni1 O16 2.150(3) . ?
Ni1 C38 2.457(4) . ?
O56 C60 1.251(5) . ?
O70 C60 1.250(4) 2_556 ?
C50 N11 1.402(9) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
O5 C0R 1.189(6) . ?
C35 O4 1.256(5) . ?
C35 O3 1.264(5) . ?
C35 C1 1.498(6) . ?
O C5 1.241(5) . ?
C202 C8 1.385(6) . ?
C202 C7 1.388(5) . ?
C202 C5 1.507(6) . ?
O58 C5 1.253(5) 2_665 ?
N6 C1T 1.314(5) . ?
N6 C1I 1.332(6) . ?
O1 C0H 1.373(5) 1_556 ?
O1 C12 1.388(5) . ?
N4 C1L 1.320(6) . ?
N4 C1A 1.343(5) . ?
N3 C0S 1.326(5) . ?
N3 C1O 1.336(5) . ?
C60 O70 1.250(4) 2_556 ?
C60 C100 1.507(5) . ?
C8 C7 1.389(6) 2_765 ?
C8 H8 0.9300 . ?
O2 C1B 1.376(5) 1_554 ?
O2 C0M 1.389(5) . ?
C5 O58 1.253(5) 2_665 ?
N10 C57 1.251(9) . ?
N10 C201 1.352(9) . ?
N10 C200 1.503(9) . ?
O52 C16E 1.178(9) . ?
C02 N8 1.330(5) . ?
C02 C0L 1.371(6) . ?
C02 H02 0.9300 . ?
C03 C0W 1.387(6) . ?
C03 C16 1.389(7) . ?
C03 H03 0.9300 . ?
O150 C57 1.313(10) . ?
O150 H150 0.8200 . ?
C05 C1W 1.368(6) . ?
C05 C1B 1.385(6) . ?
C05 H05 0.9300 . ?
C06 O50 1.199(6) . ?
C06 N1 1.365(6) . ?
C06 C1Q 1.489(6) . ?
C39 C2 1.373(6) 2_655 ?
C39 C1 1.380(6) . ?
C39 H39 0.9300 . ?
C08 C0S 1.371(6) . ?
C08 C0J 1.381(6) . ?
C08 H08 0.9300 . ?
C09 O20 1.196(6) . ?
C09 N2 1.372(7) . ?
C09 C0D 1.488(7) . ?
C0G C1M 1.388(6) . ?
C0G C10 1.392(6) . ?
C0G H0G 0.9300 . ?
C0N C0Y 1.387(6) . ?
C0N C12 1.390(6) . ?
C0N H0N 0.9300 . ?
C0Y C1Q 1.357(6) . ?
C0Y H0Y 0.9300 . ?
O15 C38 1.260(5) . ?
C0Q C0I 1.375(7) . ?
C0Q C18 1.392(7) . ?
C0Q N2 1.393(5) . ?
C4 C25 1.380(6) . ?
C4 C3 1.380(6) 2_566 ?
C4 H4 0.9300 . ?
C0F C0Z 1.362(6) . ?
C0F C1I 1.366(6) . ?
C0F H0F 0.9300 . ?
C0R N5 1.381(6) . ?
C0R C10 1.502(7) . ?
C0C C0J 1.365(7) . ?
C0C C1O 1.385(6) . ?
C0C H0C 0.9300 . ?
C62 C63 1.384(6) 2_656 ?
C62 C100 1.386(5) . ?
C62 H62 0.9300 . ?
C0H C0A 1.353(6) . ?
C0H C1G 1.358(6) . ?
C0H O1 1.373(5) 1_554 ?
C0A C1R 1.382(6) . ?
C0A H0A 0.9300 . ?
C3 C4 1.380(6) 2_566 ?
C3 C25 1.384(6) . ?
C3 H3 0.9300 . ?
C0I C1A 1.369(6) . ?
C0I H0I 0.9300 . ?
C0L C1K 1.362(7) . ?
C0L H0L 0.9300 . ?
C0U C0Z 1.362(7) . ?
C0U C1T 1.363(6) . ?
C0U H0U 0.9300 . ?
O53 C52 1.214(8) . ?
C0W C1B 1.364(6) . ?
C0W H0W 0.9300 . ?
C0S H0S 0.9300 . ?
C0M C1M 1.362(6) . ?
C0M C1H 1.389(6) . ?
C0J N1 1.399(5) . ?
C0O O6 1.207(7) . ?
C0O N7 1.370(7) . ?
C0O C16 1.506(7) . ?
C1 C2 1.388(6) . ?
C0K C10 1.364(6) . ?
C0K C1H 1.379(6) . ?
C0K H0K 0.9300 . ?
C0Z N5 1.394(5) . ?
C0D C14 1.362(7) . ?
C0D C1R 1.381(7) . ?
C1R H1R 0.9300 . ?
C1L C18 1.380(6) . ?
C1L H1L 0.9300 . ?
C1H H1H 0.9300 . ?
C1I H1I 0.9300 . ?
C63 C100 1.382(5) . ?
C63 C62 1.384(6) 2_656 ?
C63 H63 0.9300 . ?
N7 C1K 1.384(5) . ?
N7 H7 0.8600 . ?
C1K C19E 1.370(7) . ?
C25 C38 1.506(6) . ?
C1G C14 1.392(6) . ?
C1G H1G 0.9300 . ?
C1A H1A 0.9300 . ?
C1W C16 1.366(7) . ?
C1W H1W 0.9300 . ?
N2 H2A 0.8600 . ?
C1Q C17 1.402(6) . ?
C1M H1M 0.9300 . ?
C1O H1O 0.9300 . ?
C1U N8 1.305(6) . ?
C1U C19E 1.390(6) . ?
C1U H1U 0.9300 . ?
N1 H1 0.8600 . ?
C1V C12 1.352(6) . ?
C1V C17 1.378(6) . ?
C1V H1V 0.9300 . ?
C2 C39 1.373(6) 2_655 ?
C2 H2 0.9300 . ?
C1B O2 1.376(5) 1_556 ?
C1T H1T 0.9300 . ?
C57 H57 0.9300 . ?
N5 H5 0.8600 . ?
C14 H14 0.9300 . ?
N11 C16E 1.313(8) . ?
N11 C68 1.353(9) . ?
C16E H16E 0.9300 . ?
C17 H17 0.9300 . ?
C7 C8 1.389(6) 2_765 ?
C7 H7A 0.9300 . ?
C18 H18 0.9300 . ?
C19E H19E 0.9300 . ?
C200 H20A 0.9600 . ?
C200 H20B 0.9600 . ?
C200 H20C 0.9600 . ?
C201 H20D 0.9600 . ?
C201 H20E 0.9600 . ?
C201 H20F 0.9600 . ?
O16 C38 1.248(5) . ?
N12 C52 1.345(8) . ?
N12 C53 1.406(8) . ?
N12 C54 1.423(8) . ?
C52 H52 0.9300 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
N14 C55 1.094(9) . ?
N14 C56 1.372(10) . ?
N14 C67 1.429(10) . ?
O54 C55 1.320(12) . ?
O54 H54 0.8200 . ?
C55 H55 0.9300 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 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
O58 Ni2 O 113.18(12) . . ?
O58 Ni2 N8 88.35(13) . . ?
O Ni2 N8 88.08(13) . . ?
O58 Ni2 N6 94.38(13) . . ?
O Ni2 N6 90.14(13) . . ?
N8 Ni2 N6 177.17(15) . . ?
O58 Ni2 O3 93.77(12) . . ?
O Ni2 O3 152.97(12) . . ?
N8 Ni2 O3 90.63(13) . . ?
N6 Ni2 O3 89.95(13) . . ?
O58 Ni2 O4 155.16(12) . . ?
O Ni2 O4 91.32(12) . . ?
N8 Ni2 O4 88.41(12) . . ?
N6 Ni2 O4 89.43(12) . . ?
O3 Ni2 O4 61.65(11) . . ?
O58 Ni2 C35 124.70(15) . . ?
O Ni2 C35 122.04(15) . . ?
N8 Ni2 C35 90.47(13) . . ?
N6 Ni2 C35 88.61(13) . . ?
O3 Ni2 C35 30.95(12) . . ?
O4 Ni2 C35 30.73(12) . . ?
O56 Ni1 O70 112.02(12) . . ?
O56 Ni1 N4 92.63(13) . . ?
O70 Ni1 N4 94.02(13) . . ?
O56 Ni1 N3 90.80(12) . . ?
O70 Ni1 N3 84.66(13) . . ?
N4 Ni1 N3 176.57(14) . . ?
O56 Ni1 O15 94.37(12) . . ?
O70 Ni1 O15 153.14(12) . . ?
N4 Ni1 O15 89.48(13) . . ?
N3 Ni1 O15 90.28(12) . . ?
O56 Ni1 O16 155.73(12) . . ?
O70 Ni1 O16 92.19(12) . . ?
N4 Ni1 O16 87.05(12) . . ?
N3 Ni1 O16 89.84(12) . . ?
O15 Ni1 O16 61.36(11) . . ?
O56 Ni1 C38 125.22(15) . . ?
O70 Ni1 C38 122.52(14) . . ?
N4 Ni1 C38 88.63(13) . . ?
N3 Ni1 C38 89.42(13) . . ?
O15 Ni1 C38 30.85(12) . . ?
O16 Ni1 C38 30.53(12) . . ?
C60 O56 Ni1 130.5(3) . . ?
C60 O70 Ni1 151.4(3) 2_556 . ?
N11 C50 H50A 109.5 . . ?
N11 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
N11 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O4 C35 O3 121.1(4) . . ?
O4 C35 C1 119.7(4) . . ?
O3 C35 C1 119.1(4) . . ?
O4 C35 Ni2 60.9(2) . . ?
O3 C35 Ni2 60.4(2) . . ?
C1 C35 Ni2 175.9(3) . . ?
C5 O Ni2 152.7(3) . . ?
C8 C202 C7 119.2(4) . . ?
C8 C202 C5 120.5(4) . . ?
C7 C202 C5 120.2(4) . . ?
C5 O58 Ni2 133.6(3) 2_665 . ?
C35 O4 Ni2 88.4(3) . . ?
C35 O3 Ni2 88.7(3) . . ?
C1T N6 C1I 114.5(4) . . ?
C1T N6 Ni2 124.8(3) . . ?
C1I N6 Ni2 120.6(3) . . ?
C0H O1 C12 126.7(4) 1_556 . ?
C1L N4 C1A 115.6(4) . . ?
C1L N4 Ni1 123.8(3) . . ?
C1A N4 Ni1 120.2(3) . . ?
C0S N3 C1O 116.1(4) . . ?
C0S N3 Ni1 121.1(3) . . ?
C1O N3 Ni1 122.8(3) . . ?
O70 C60 O56 126.1(4) 2_556 . ?
O70 C60 C100 117.0(4) 2_556 . ?
O56 C60 C100 116.9(4) . . ?
C202 C8 C7 121.4(4) . 2_765 ?
C202 C8 H8 119.3 . . ?
C7 C8 H8 119.3 2_765 . ?
C1B O2 C0M 125.0(4) 1_554 . ?
O C5 O58 125.9(4) . 2_665 ?
O C5 C202 117.5(4) . . ?
O58 C5 C202 116.4(4) 2_665 . ?
C57 N10 C201 132.5(9) . . ?
C57 N10 C200 114.9(9) . . ?
C201 N10 C200 112.6(7) . . ?
N8 C02 C0L 122.7(5) . . ?
N8 C02 H02 118.6 . . ?
C0L C02 H02 118.6 . . ?
C0W C03 C16 120.4(5) . . ?
C0W C03 H03 119.8 . . ?
C16 C03 H03 119.8 . . ?
C57 O150 H150 109.5 . . ?
C1W C05 C1B 119.0(5) . . ?
C1W C05 H05 120.5 . . ?
C1B C05 H05 120.5 . . ?
O50 C06 N1 122.8(5) . . ?
O50 C06 C1Q 122.2(5) . . ?
N1 C06 C1Q 115.0(5) . . ?
C2 C39 C1 120.2(4) 2_655 . ?
C2 C39 H39 119.9 2_655 . ?
C1 C39 H39 119.9 . . ?
C0S C08 C0J 119.0(5) . . ?
C0S C08 H08 120.5 . . ?
C0J C08 H08 120.5 . . ?
O20 C09 N2 123.6(5) . . ?
O20 C09 C0D 122.2(5) . . ?
N2 C09 C0D 114.3(5) . . ?
C1M C0G C10 120.3(5) . . ?
C1M C0G H0G 119.8 . . ?
C10 C0G H0G 119.8 . . ?
C0Y C0N C12 118.7(5) . . ?
C0Y C0N H0N 120.7 . . ?
C12 C0N H0N 120.7 . . ?
C1Q C0Y C0N 121.1(4) . . ?
C1Q C0Y H0Y 119.4 . . ?
C0N C0Y H0Y 119.4 . . ?
C38 O15 Ni1 88.4(3) . . ?
C0I C0Q C18 117.5(4) . . ?
C0I C0Q N2 117.9(5) . . ?
C18 C0Q N2 124.5(5) . . ?
C25 C4 C3 119.8(4) . 2_566 ?
C25 C4 H4 120.1 . . ?
C3 C4 H4 120.1 2_566 . ?
C0Z C0F C1I 120.1(5) . . ?
C0Z C0F H0F 119.9 . . ?
C1I C0F H0F 119.9 . . ?
O5 C0R N5 122.8(5) . . ?
O5 C0R C10 123.0(5) . . ?
N5 C0R C10 114.2(5) . . ?
C0J C0C C1O 120.1(5) . . ?
C0J C0C H0C 120.0 . . ?
C1O C0C H0C 120.0 . . ?
C63 C62 C100 120.3(4) 2_656 . ?
C63 C62 H62 119.8 2_656 . ?
C100 C62 H62 119.8 . . ?
C0A C0H C1G 119.9(4) . . ?
C0A C0H O1 127.1(4) . 1_554 ?
C1G C0H O1 112.7(5) . 1_554 ?
C0H C0A C1R 119.7(5) . . ?
C0H C0A H0A 120.2 . . ?
C1R C0A H0A 120.2 . . ?
C4 C3 C25 120.4(4) 2_566 . ?
C4 C3 H3 119.8 2_566 . ?
C25 C3 H3 119.8 . . ?
C1A C0I C0Q 119.5(5) . . ?
C1A C0I H0I 120.2 . . ?
C0Q C0I H0I 120.2 . . ?
C1K C0L C02 120.8(5) . . ?
C1K C0L H0L 119.6 . . ?
C02 C0L H0L 119.6 . . ?
C0Z C0U C1T 119.6(5) . . ?
C0Z C0U H0U 120.2 . . ?
C1T C0U H0U 120.2 . . ?
C1B C0W C03 119.0(5) . . ?
C1B C0W H0W 120.5 . . ?
C03 C0W H0W 120.5 . . ?
N3 C0S C08 124.6(4) . . ?
N3 C0S H0S 117.7 . . ?
C08 C0S H0S 117.7 . . ?
C1M C0M C1H 121.4(4) . . ?
C1M C0M O2 125.9(4) . . ?
C1H C0M O2 112.4(4) . . ?
C0C C0J C08 117.3(4) . . ?
C0C C0J N1 125.1(4) . . ?
C08 C0J N1 117.5(5) . . ?
O6 C0O N7 123.0(5) . . ?
O6 C0O C16 123.3(6) . . ?
N7 C0O C16 113.7(6) . . ?
C39 C1 C2 119.1(4) . . ?
C39 C1 C35 121.2(4) . . ?
C2 C1 C35 119.7(4) . . ?
C10 C0K C1H 121.4(4) . . ?
C10 C0K H0K 119.3 . . ?
C1H C0K H0K 119.3 . . ?
C0U C0Z C0F 116.5(4) . . ?
C0U C0Z N5 124.4(5) . . ?
C0F C0Z N5 119.1(5) . . ?
C14 C0D C1R 117.4(5) . . ?
C14 C0D C09 122.8(5) . . ?
C1R C0D C09 119.7(5) . . ?
C0D C1R C0A 121.6(5) . . ?
C0D C1R H1R 119.2 . . ?
C0A C1R H1R 119.2 . . ?
N4 C1L C18 125.0(5) . . ?
N4 C1L H1L 117.5 . . ?
C18 C1L H1L 117.5 . . ?
C0K C1H C0M 118.5(5) . . ?
C0K C1H H1H 120.8 . . ?
C0M C1H H1H 120.8 . . ?
N6 C1I C0F 124.0(4) . . ?
N6 C1I H1I 118.0 . . ?
C0F C1I H1I 118.0 . . ?
C100 C63 C62 120.5(4) . 2_656 ?
C100 C63 H63 119.7 . . ?
C62 C63 H63 119.7 2_656 . ?
C0O N7 C1K 127.5(5) . . ?
C0O N7 H7 116.3 . . ?
C1K N7 H7 116.3 . . ?
C0L C1K C19E 116.8(5) . . ?
C0L C1K N7 118.2(5) . . ?
C19E C1K N7 124.8(5) . . ?
C4 C25 C3 119.8(4) . . ?
C4 C25 C38 119.7(4) . . ?
C3 C25 C38 120.5(4) . . ?
C0H C1G C14 120.3(5) . . ?
C0H C1G H1G 119.9 . . ?
C14 C1G H1G 119.9 . . ?
N4 C1A C0I 124.0(5) . . ?
N4 C1A H1A 118.0 . . ?
C0I C1A H1A 118.0 . . ?
C16 C1W C05 121.3(5) . . ?
C16 C1W H1W 119.3 . . ?
C05 C1W H1W 119.3 . . ?
C09 N2 C0Q 127.2(5) . . ?
C09 N2 H2A 116.4 . . ?
C0Q N2 H2A 116.4 . . ?
C0Y C1Q C17 118.9(4) . . ?
C0Y C1Q C06 123.7(4) . . ?
C17 C1Q C06 117.4(5) . . ?
C0M C1M C0G 119.1(4) . . ?
C0M C1M H1M 120.4 . . ?
C0G C1M H1M 120.4 . . ?
N3 C1O C0C 122.9(5) . . ?
N3 C1O H1O 118.6 . . ?
C0C C1O H1O 118.6 . . ?
N8 C1U C19E 124.5(5) . . ?
N8 C1U H1U 117.8 . . ?
C19E C1U H1U 117.8 . . ?
C06 N1 C0J 127.2(4) . . ?
C06 N1 H1 116.4 . . ?
C0J N1 H1 116.4 . . ?
C12 C1V C17 119.5(4) . . ?
C12 C1V H1V 120.3 . . ?
C17 C1V H1V 120.3 . . ?
C39 C2 C1 120.8(4) 2_655 . ?
C39 C2 H2 119.6 2_655 . ?
C1 C2 H2 119.6 . . ?
C0W C1B O2 126.3(4) . 1_556 ?
C0W C1B C05 121.2(4) . . ?
O2 C1B C05 112.3(5) 1_556 . ?
C1U N8 C02 116.4(4) . . ?
C1U N8 Ni2 123.9(3) . . ?
C02 N8 Ni2 119.7(3) . . ?
N6 C1T C0U 125.3(5) . . ?
N6 C1T H1T 117.4 . . ?
C0U C1T H1T 117.4 . . ?
N10 C57 O150 120.3(9) . . ?
N10 C57 H57 119.8 . . ?
O150 C57 H57 119.8 . . ?
C0R N5 C0Z 128.0(4) . . ?
C0R N5 H5 116.0 . . ?
C0Z N5 H5 116.0 . . ?
C0K C10 C0G 119.1(4) . . ?
C0K C10 C0R 124.2(4) . . ?
C0G C10 C0R 116.7(5) . . ?
C63 C100 C62 119.1(4) . . ?
C63 C100 C60 120.3(4) . . ?
C62 C100 C60 120.6(4) . . ?
C1V C12 O1 125.3(4) . . ?
C1V C12 C0N 121.3(4) . . ?
O1 C12 C0N 113.2(4) . . ?
C0D C14 C1G 121.0(5) . . ?
C0D C14 H14 119.5 . . ?
C1G C14 H14 119.5 . . ?
C16E N11 C68 120.4(8) . . ?
C16E N11 C50 123.4(8) . . ?
C68 N11 C50 116.0(7) . . ?
C1W C16 C03 119.1(5) . . ?
C1W C16 C0O 123.0(5) . . ?
C03 C16 C0O 117.9(6) . . ?
O52 C16E N11 129.7(10) . . ?
O52 C16E H16E 115.1 . . ?
N11 C16E H16E 115.1 . . ?
C1V C17 C1Q 120.6(5) . . ?
C1V C17 H17 119.7 . . ?
C1Q C17 H17 119.7 . . ?
C202 C7 C8 119.3(4) . 2_765 ?
C202 C7 H7A 120.3 . . ?
C8 C7 H7A 120.3 2_765 . ?
C1L C18 C0Q 118.3(5) . . ?
C1L C18 H18 120.9 . . ?
C0Q C18 H18 120.9 . . ?
C1K C19E C1U 118.7(5) . . ?
C1K C19E H19E 120.7 . . ?
C1U C19E H19E 120.7 . . ?
N10 C200 H20A 109.5 . . ?
N10 C200 H20B 109.5 . . ?
H20A C200 H20B 109.5 . . ?
N10 C200 H20C 109.5 . . ?
H20A C200 H20C 109.5 . . ?
H20B C200 H20C 109.5 . . ?
N10 C201 H20D 109.5 . . ?
N10 C201 H20E 109.5 . . ?
H20D C201 H20E 109.5 . . ?
N10 C201 H20F 109.5 . . ?
H20D C201 H20F 109.5 . . ?
H20E C201 H20F 109.5 . . ?
C38 O16 Ni1 88.4(3) . . ?
O16 C38 O15 121.8(4) . . ?
O16 C38 C25 118.9(4) . . ?
O15 C38 C25 119.2(4) . . ?
O16 C38 Ni1 61.0(2) . . ?
O15 C38 Ni1 60.8(2) . . ?
C25 C38 Ni1 175.6(3) . . ?
C52 N12 C53 120.1(6) . . ?
C52 N12 C54 123.9(7) . . ?
C53 N12 C54 115.9(7) . . ?
O53 C52 N12 124.3(8) . . ?
O53 C52 H52 117.9 . . ?
N12 C52 H52 117.9 . . ?
N12 C53 H53A 109.5 . . ?
N12 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N12 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N12 C54 H54A 109.5 . . ?
N12 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
N12 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C55 N14 C56 127.9(13) . . ?
C55 N14 C67 125.0(11) . . ?
C56 N14 C67 107.1(9) . . ?
C55 O54 H54 109.5 . . ?
N14 C55 O54 128.2(15) . . ?
N14 C55 H55 115.9 . . ?
O54 C55 H55 115.9 . . ?
N14 C56 H56A 109.5 . . ?
N14 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
N14 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N11 C68 H68A 109.5 . . ?
N11 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
N11 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?

_refine_diff_density_max         0.836
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.117

_shelxl_version_number           2014-3

