# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_niisqtbu
_database_code_depnum_ccdc_archive 'CCDC 1900272'
loop_
_audit_author_name
_audit_author_address
'Anton Cherkasov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2019-02-28 deposited with the CCDC.	2019-06-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H58 N2 Ni O2'
_chemical_formula_sum            'C36 H58 N2 Ni O2'
_chemical_formula_weight         609.55

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                   10.7752(6)
_cell_length_b                   11.5077(6)
_cell_length_c                   15.6525(13)
_cell_angle_alpha                79.537(6)
_cell_angle_beta                 76.217(7)
_cell_angle_gamma                72.440(5)
_cell_volume                     1784.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2099
_cell_measurement_theta_min      3.6970
_cell_measurement_theta_max      31.4150

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_F_000             664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.574
_shelx_estimated_absorpt_T_min   0.790
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.971
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlis Pro 1.171.37.35. Empirical absorption correction using spherical
harmonics, implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Xcalibur, EOS (CCD)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11315
_diffrn_reflns_av_unetI/netI     0.1143
_diffrn_reflns_av_R_equivalents  0.1003
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.096
_diffrn_reflns_theta_max         28.700
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11315
_reflns_number_gt                8318
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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       'CrysAlis Pro 1.171.37.35'
_computing_cell_refinement       'CrysAlis Pro 1.171.37.35'
_computing_data_reduction        'CrysAlis Pro 1.171.37.35'
_computing_structure_solution    'SHELXT-2014/4 '
_computing_structure_refinement  SHELXL-2017/1
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0525P)²+3.5436P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11315
_refine_ls_number_parameters     389
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_gt           0.0741
_refine_ls_wR_factor_ref         0.1573
_refine_ls_wR_factor_gt          0.1450
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.64671(6) 0.25213(6) 0.34448(4) 0.01208(14) Uani 1 1 d . . . . .
O1 O 0.6230(3) 0.1701(3) 0.4625(2) 0.0133(7) Uani 1 1 d . . . . .
O2 O 0.6825(3) 0.1765(3) 0.2387(2) 0.0129(7) Uani 1 1 d . . . . .
N1 N 0.7929(3) 0.2835(3) 0.3785(2) 0.0110(8) Uani 1 1 d . . . . .
N2 N 0.4937(4) 0.3545(3) 0.2990(2) 0.0135(8) Uani 1 1 d . . . . .
C1 C 0.7085(4) 0.1725(4) 0.5069(3) 0.0110(9) Uani 1 1 d . . . . .
C2 C 0.8083(4) 0.2354(4) 0.4610(3) 0.0097(9) Uani 1 1 d . . . . .
C3 C 0.9080(4) 0.2367(4) 0.5070(3) 0.0128(9) Uani 1 1 d . . . . .
H3A H 0.974267 0.276977 0.477648 0.015 Uiso 1 1 calc R U . . .
C4 C 0.9103(4) 0.1820(4) 0.5913(3) 0.0096(9) Uani 1 1 d . . . . .
C5 C 0.8085(4) 0.1215(4) 0.6351(3) 0.0118(9) Uani 1 1 d . . . . .
H5A H 0.810922 0.082774 0.693946 0.014 Uiso 1 1 calc R U . . .
C6 C 0.7084(4) 0.1168(4) 0.5967(3) 0.0120(9) Uani 1 1 d . . . . .
C7 C 1.0188(4) 0.1758(4) 0.6415(3) 0.0121(9) Uani 1 1 d . . . . .
C8 C 0.9573(5) 0.2298(5) 0.7294(3) 0.0206(11) Uani 1 1 d . . . . .
H8A H 1.027716 0.224396 0.760773 0.031 Uiso 1 1 calc R U . . .
H8B H 0.896495 0.183491 0.765897 0.031 Uiso 1 1 calc R U . . .
H8C H 0.908166 0.315939 0.717686 0.031 Uiso 1 1 calc R U . . .
C9 C 1.0965(5) 0.0422(4) 0.6587(4) 0.0237(11) Uani 1 1 d . . . . .
H9A H 1.141456 0.010215 0.602132 0.035 Uiso 1 1 calc R U . . .
H9B H 1.035519 -0.006252 0.691266 0.035 Uiso 1 1 calc R U . . .
H9C H 1.162666 0.036493 0.693864 0.035 Uiso 1 1 calc R U . . .
C10 C 1.1154(4) 0.2491(4) 0.5871(3) 0.0184(10) Uani 1 1 d . . . . .
H10A H 1.160234 0.213237 0.531887 0.028 Uiso 1 1 calc R U . . .
H10B H 1.181611 0.246038 0.621487 0.028 Uiso 1 1 calc R U . . .
H10C H 1.066024 0.334599 0.573306 0.028 Uiso 1 1 calc R U . . .
C11 C 0.6020(4) 0.0508(4) 0.6458(3) 0.0148(9) Uani 1 1 d . . . . .
C12 C 0.4636(4) 0.1407(5) 0.6475(4) 0.0230(11) Uani 1 1 d . . . . .
H12A H 0.458052 0.213054 0.674551 0.035 Uiso 1 1 calc R U . . .
H12B H 0.396262 0.100483 0.682296 0.035 Uiso 1 1 calc R U . . .
H12C H 0.448106 0.166124 0.586866 0.035 Uiso 1 1 calc R U . . .
C13 C 0.6165(5) 0.0036(5) 0.7417(3) 0.0206(11) Uani 1 1 d . . . . .
H13A H 0.703513 -0.055616 0.742578 0.031 Uiso 1 1 calc R U . . .
H13B H 0.546483 -0.036366 0.771061 0.031 Uiso 1 1 calc R U . . .
H13C H 0.608932 0.072657 0.773027 0.031 Uiso 1 1 calc R U . . .
C14 C 0.6145(5) -0.0590(5) 0.5988(3) 0.0213(11) Uani 1 1 d . . . . .
H14A H 0.702685 -0.116526 0.598574 0.032 Uiso 1 1 calc R U . . .
H14B H 0.602352 -0.030357 0.537691 0.032 Uiso 1 1 calc R U . . .
H14C H 0.546465 -0.100508 0.630110 0.032 Uiso 1 1 calc R U . . .
C15 C 0.8858(4) 0.3502(4) 0.3172(3) 0.0133(10) Uani 1 1 d . . . . .
C16 C 1.0259(5) 0.2628(4) 0.2959(3) 0.0185(11) Uani 1 1 d . . . . .
H16A H 1.021946 0.194165 0.268573 0.028 Uiso 1 1 calc R U . . .
H16B H 1.060139 0.231323 0.350666 0.028 Uiso 1 1 calc R U . . .
H16C H 1.084748 0.307345 0.254796 0.028 Uiso 1 1 calc R U . . .
C17 C 0.8846(5) 0.4641(4) 0.3560(3) 0.0199(10) Uani 1 1 d . . . . .
H17A H 0.792712 0.511652 0.374923 0.030 Uiso 1 1 calc R U . . .
H17B H 0.931808 0.515028 0.310719 0.030 Uiso 1 1 calc R U . . .
H17C H 0.928692 0.438357 0.406988 0.030 Uiso 1 1 calc R U . . .
C18 C 0.8344(5) 0.3948(5) 0.2320(3) 0.0221(11) Uani 1 1 d . . . . .
H18A H 0.830458 0.324529 0.206533 0.033 Uiso 1 1 calc R U . . .
H18B H 0.893997 0.437649 0.189953 0.033 Uiso 1 1 calc R U . . .
H18C H 0.745302 0.451198 0.244172 0.033 Uiso 1 1 calc R U . . .
C19 C 0.5966(4) 0.2272(4) 0.1880(3) 0.0121(9) Uani 1 1 d . . . . .
C20 C 0.4844(5) 0.3247(4) 0.2213(3) 0.0108(8) Uani 1 1 d . . . . .
C21 C 0.3828(4) 0.3786(4) 0.1708(3) 0.0124(9) Uani 1 1 d . . . . .
H21A H 0.307339 0.440949 0.193201 0.015 Uiso 1 1 calc R U . . .
C22 C 0.3925(5) 0.3422(4) 0.0911(3) 0.0144(10) Uani 1 1 d . . . . .
C23 C 0.5077(5) 0.2499(4) 0.0576(3) 0.0176(10) Uani 1 1 d . . . . .
H23A H 0.513845 0.226377 0.001312 0.021 Uiso 1 1 calc R U . . .
C24 C 0.6110(4) 0.1924(4) 0.1021(3) 0.0139(10) Uani 1 1 d . . . . .
C25 C 0.2868(5) 0.3994(5) 0.0342(3) 0.0195(11) Uani 1 1 d . . . . .
C26 C 0.1739(5) 0.5018(5) 0.0759(3) 0.0239(12) Uani 1 1 d . . . . .
H26A H 0.208979 0.568836 0.081212 0.036 Uiso 1 1 calc R U . . .
H26B H 0.133129 0.469696 0.134764 0.036 Uiso 1 1 calc R U . . .
H26C H 0.107050 0.532481 0.038370 0.036 Uiso 1 1 calc R U . . .
C27 C 0.3525(6) 0.4568(6) -0.0551(4) 0.0384(16) Uani 1 1 d . . . . .
H27A H 0.396822 0.514287 -0.044554 0.058 Uiso 1 1 calc R U . . .
H27B H 0.284581 0.500788 -0.090150 0.058 Uiso 1 1 calc R U . . .
H27C H 0.417957 0.391889 -0.087355 0.058 Uiso 1 1 calc R U . . .
C28 C 0.2291(6) 0.2995(6) 0.0189(4) 0.0388(15) Uani 1 1 d . . . . .
H28A H 0.185275 0.264898 0.075897 0.058 Uiso 1 1 calc R U . . .
H28B H 0.300947 0.234342 -0.009059 0.058 Uiso 1 1 calc R U . . .
H28C H 0.164413 0.335520 -0.019761 0.058 Uiso 1 1 calc R U . . .
C29 C 0.7360(5) 0.0996(4) 0.0610(3) 0.0180(10) Uani 1 1 d . . . . .
C30 C 0.7498(5) -0.0264(5) 0.1170(4) 0.0246(12) Uani 1 1 d . . . . .
H30A H 0.674201 -0.056987 0.116967 0.037 Uiso 1 1 calc R U . . .
H30B H 0.751623 -0.018366 0.177929 0.037 Uiso 1 1 calc R U . . .
H30C H 0.832384 -0.084227 0.091855 0.037 Uiso 1 1 calc R U . . .
C31 C 0.7342(6) 0.0833(5) -0.0332(4) 0.0326(14) Uani 1 1 d . . . . .
H31A H 0.656522 0.055746 -0.032933 0.049 Uiso 1 1 calc R U . . .
H31B H 0.815209 0.021978 -0.056161 0.049 Uiso 1 1 calc R U . . .
H31C H 0.729845 0.161785 -0.070901 0.049 Uiso 1 1 calc R U . . .
C32 C 0.8574(5) 0.1452(5) 0.0577(4) 0.0271(12) Uani 1 1 d . . . . .
H32A H 0.863192 0.152404 0.117983 0.041 Uiso 1 1 calc R U . . .
H32B H 0.848310 0.225663 0.022131 0.041 Uiso 1 1 calc R U . . .
H32C H 0.938070 0.086727 0.030930 0.041 Uiso 1 1 calc R U . . .
C33 C 0.3946(4) 0.4580(4) 0.3425(3) 0.0124(8) Uani 1 1 d . . . . .
C34 C 0.3941(5) 0.5796(4) 0.2828(3) 0.0205(11) Uani 1 1 d . . . . .
H34A H 0.484624 0.588670 0.265623 0.031 Uiso 1 1 calc R U . . .
H34B H 0.336436 0.647947 0.315159 0.031 Uiso 1 1 calc R U . . .
H34C H 0.360983 0.579908 0.229657 0.031 Uiso 1 1 calc R U . . .
C35 C 0.2559(5) 0.4351(5) 0.3720(3) 0.0189(11) Uani 1 1 d . . . . .
H35A H 0.262167 0.356601 0.409947 0.028 Uiso 1 1 calc R U . . .
H35B H 0.222049 0.432573 0.319698 0.028 Uiso 1 1 calc R U . . .
H35C H 0.195256 0.501514 0.405062 0.028 Uiso 1 1 calc R U . . .
C36 C 0.4402(5) 0.4663(5) 0.4260(3) 0.0228(12) Uani 1 1 d . . . . .
H36A H 0.529410 0.478446 0.409768 0.034 Uiso 1 1 calc R U . . .
H36B H 0.441788 0.390103 0.466220 0.034 Uiso 1 1 calc R U . . .
H36C H 0.378530 0.535636 0.455606 0.034 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 O1 1.913(3) . ?
Ni1 N2 1.922(4) . ?
Ni1 N1 1.925(3) . ?
Ni1 O2 1.914(3) . ?
O1 C1 1.288(5) . ?
O2 C19 1.298(5) . ?
N1 C2 1.337(5) . ?
N1 C15 1.500(5) . ?
N2 C20 1.355(5) . ?
N2 C33 1.484(5) . ?
C1 C6 1.435(6) . ?
C1 C2 1.452(6) . ?
C2 C3 1.433(6) . ?
C3 C4 1.358(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.445(6) . ?
C4 C7 1.534(6) . ?
C5 C6 1.372(6) . ?
C5 H5A 0.9500 . ?
C6 C11 1.541(6) . ?
C7 C9 1.523(6) . ?
C7 C10 1.538(6) . ?
C7 C8 1.532(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.529(7) . ?
C11 C14 1.531(6) . ?
C11 C12 1.535(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C18 1.511(6) . ?
C15 C16 1.539(6) . ?
C15 C17 1.537(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.432(6) . ?
C19 C20 1.445(6) . ?
C20 C21 1.425(6) . ?
C21 C22 1.359(6) . ?
C21 H21A 0.9500 . ?
C22 C23 1.428(7) . ?
C22 C25 1.530(6) . ?
C23 C24 1.386(6) . ?
C23 H23A 0.9500 . ?
C24 C29 1.528(6) . ?
C25 C26 1.526(7) . ?
C25 C27 1.538(7) . ?
C25 C28 1.539(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.538(7) . ?
C29 C31 1.523(7) . ?
C29 C32 1.538(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C36 1.530(6) . ?
C33 C34 1.534(6) . ?
C33 C35 1.544(6) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 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
O1 Ni1 N2 119.17(14) . . ?
O1 Ni1 N1 82.91(14) . . ?
N2 Ni1 N1 134.19(16) . . ?
O1 Ni1 O2 125.31(13) . . ?
N2 Ni1 O2 83.29(14) . . ?
N1 Ni1 O2 117.90(14) . . ?
C1 O1 Ni1 114.2(3) . . ?
C19 O2 Ni1 113.8(3) . . ?
C2 N1 C15 122.6(4) . . ?
C2 N1 Ni1 113.8(3) . . ?
C15 N1 Ni1 123.5(3) . . ?
C20 N2 C33 122.0(4) . . ?
C20 N2 Ni1 113.6(3) . . ?
C33 N2 Ni1 124.4(3) . . ?
O1 C1 C6 123.3(4) . . ?
O1 C1 C2 116.3(4) . . ?
C6 C1 C2 120.4(4) . . ?
N1 C2 C3 129.2(4) . . ?
N1 C2 C1 112.7(4) . . ?
C3 C2 C1 118.1(4) . . ?
C4 C3 C2 121.9(4) . . ?
C4 C3 H3A 119.1 . . ?
C2 C3 H3A 119.1 . . ?
C3 C4 C5 118.4(4) . . ?
C3 C4 C7 123.6(4) . . ?
C5 C4 C7 118.0(4) . . ?
C6 C5 C4 123.8(4) . . ?
C6 C5 H5A 118.1 . . ?
C4 C5 H5A 118.1 . . ?
C5 C6 C1 117.4(4) . . ?
C5 C6 C11 122.1(4) . . ?
C1 C6 C11 120.5(4) . . ?
C9 C7 C10 108.6(4) . . ?
C9 C7 C4 108.7(3) . . ?
C10 C7 C4 111.2(4) . . ?
C9 C7 C8 110.0(4) . . ?
C10 C7 C8 107.8(4) . . ?
C4 C7 C8 110.5(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 C13 111.8(4) . . ?
C6 C11 C14 109.8(4) . . ?
C13 C11 C14 108.2(4) . . ?
C6 C11 C12 109.5(4) . . ?
C13 C11 C12 107.7(4) . . ?
C14 C11 C12 109.9(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C18 107.4(4) . . ?
N1 C15 C16 110.5(4) . . ?
C18 C15 C16 108.2(4) . . ?
N1 C15 C17 110.6(4) . . ?
C18 C15 C17 107.2(4) . . ?
C16 C15 C17 112.7(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O2 C19 C24 122.9(4) . . ?
O2 C19 C20 116.6(4) . . ?
C24 C19 C20 120.4(4) . . ?
N2 C20 C21 128.5(4) . . ?
N2 C20 C19 112.5(4) . . ?
C21 C20 C19 119.0(4) . . ?
C22 C21 C20 121.0(4) . . ?
C22 C21 H21A 119.5 . . ?
C20 C21 H21A 119.5 . . ?
C21 C22 C23 118.8(4) . . ?
C21 C22 C25 122.5(4) . . ?
C23 C22 C25 118.7(4) . . ?
C24 C23 C22 124.2(4) . . ?
C24 C23 H23A 117.9 . . ?
C22 C23 H23A 117.9 . . ?
C23 C24 C19 116.4(4) . . ?
C23 C24 C29 122.1(4) . . ?
C19 C24 C29 121.5(4) . . ?
C26 C25 C27 107.1(4) . . ?
C26 C25 C28 109.1(4) . . ?
C27 C25 C28 109.9(4) . . ?
C26 C25 C22 112.7(4) . . ?
C27 C25 C22 108.4(4) . . ?
C28 C25 C22 109.6(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 C30 110.0(4) . . ?
C24 C29 C31 112.5(4) . . ?
C30 C29 C31 108.0(4) . . ?
C24 C29 C32 108.8(4) . . ?
C30 C29 C32 109.5(4) . . ?
C31 C29 C32 108.0(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N2 C33 C36 107.1(3) . . ?
N2 C33 C34 110.4(4) . . ?
C36 C33 C34 106.8(4) . . ?
N2 C33 C35 111.8(3) . . ?
C36 C33 C35 107.3(4) . . ?
C34 C33 C35 113.1(4) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

_refine_diff_density_max         0.954
_refine_diff_density_min         -0.968
_refine_diff_density_rms         0.123

####################################################################### 
# 
# 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_coiqtbu
_database_code_depnum_ccdc_archive 'CCDC 1900273'
loop_
_audit_author_name
_audit_author_address
'Anton Cherkasov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2019-02-28 deposited with the CCDC.	2019-06-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H58 Co N2 O2'
_chemical_formula_sum            'C36 H58 Co N2 O2'
_chemical_formula_weight         609.77

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'
Co Co 0.3494 0.9721 '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                   10.806(3)
_cell_length_b                   11.558(3)
_cell_length_c                   15.589(3)
_cell_angle_alpha                79.570(4)
_cell_angle_beta                 76.133(5)
_cell_angle_gamma                72.544(5)
_cell_volume                     1790.5(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6764
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      28.34

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_F_000             662
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.800
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.510
_shelx_estimated_absorpt_T_min   0.686
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.412
_exptl_absorpt_correction_T_max  0.813
_exptl_absorpt_process_details   'SADABS 2016/2'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus tube'
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19410
_diffrn_reflns_av_unetI/netI     0.0910
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.427
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7834
_reflns_number_gt                6086
_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       APEX2
_computing_cell_refinement       'Saint 8.37a'
_computing_data_reduction        'Saint 8.37a'
_computing_structure_solution    'SHELXT 2014/5'
_computing_structure_refinement  'SHELXL 2017/1'
_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)+(0.0577P)²+1.2766P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7834
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0578
_refine_ls_wR_factor_ref         0.1393
_refine_ls_wR_factor_gt          0.1278
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_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
Co1 Co 0.64700(3) 0.25019(3) 0.34468(2) 0.01239(11) Uani 1 1 d . . . . .
O1 O 0.62380(16) 0.16548(16) 0.46293(11) 0.0153(4) Uani 1 1 d . . . . .
O2 O 0.68176(16) 0.17185(15) 0.23818(11) 0.0144(4) Uani 1 1 d . . . . .
N1 N 0.79489(19) 0.28276(18) 0.37781(14) 0.0135(4) Uani 1 1 d . . . . .
N2 N 0.49225(19) 0.35385(18) 0.29960(14) 0.0125(4) Uani 1 1 d . . . . .
C1 C 0.7089(2) 0.1709(2) 0.50755(16) 0.0127(5) Uani 1 1 d . . . . .
C2 C 0.8090(2) 0.2342(2) 0.46176(16) 0.0114(5) Uani 1 1 d . . . . .
C3 C 0.9080(2) 0.2366(2) 0.50730(16) 0.0130(5) Uani 1 1 d . . . . .
H3A H 0.973670 0.277467 0.477891 0.016 Uiso 1 1 calc R U . . .
C4 C 0.9102(2) 0.1814(2) 0.59217(16) 0.0124(5) Uani 1 1 d . . . . .
C5 C 0.8090(2) 0.1217(2) 0.63590(16) 0.0131(5) Uani 1 1 d . . . . .
H5A H 0.811024 0.083883 0.695156 0.016 Uiso 1 1 calc R U . . .
C6 C 0.7095(2) 0.1159(2) 0.59747(16) 0.0125(5) Uani 1 1 d . . . . .
C7 C 1.0181(2) 0.1771(2) 0.64225(17) 0.0143(5) Uani 1 1 d . . . . .
C8 C 0.9569(3) 0.2309(3) 0.73059(17) 0.0208(6) Uani 1 1 d . . . . .
H8A H 1.027090 0.224920 0.762274 0.031 Uiso 1 1 calc R U . . .
H8B H 0.895567 0.185327 0.767125 0.031 Uiso 1 1 calc R U . . .
H8C H 0.908742 0.316845 0.718882 0.031 Uiso 1 1 calc R U . . .
C9 C 1.0966(3) 0.0435(2) 0.6597(2) 0.0242(6) Uani 1 1 d . . . . .
H9A H 1.130672 0.008079 0.603323 0.036 Uiso 1 1 calc R U . . .
H9B H 1.038464 -0.002575 0.699879 0.036 Uiso 1 1 calc R U . . .
H9C H 1.170663 0.039438 0.687135 0.036 Uiso 1 1 calc R U . . .
C10 C 1.1154(2) 0.2492(2) 0.58777(18) 0.0203(6) Uani 1 1 d . . . . .
H10A H 1.163239 0.210818 0.533830 0.030 Uiso 1 1 calc R U . . .
H10B H 1.178550 0.249361 0.623517 0.030 Uiso 1 1 calc R U . . .
H10C H 1.066286 0.333437 0.571200 0.030 Uiso 1 1 calc R U . . .
C11 C 0.6032(2) 0.0513(2) 0.64688(17) 0.0165(5) Uani 1 1 d . . . . .
C12 C 0.4640(2) 0.1407(3) 0.6481(2) 0.0249(6) Uani 1 1 d . . . . .
H12A H 0.455387 0.210117 0.679097 0.037 Uiso 1 1 calc R U . . .
H12B H 0.396659 0.098443 0.679017 0.037 Uiso 1 1 calc R U . . .
H12C H 0.451716 0.170197 0.586844 0.037 Uiso 1 1 calc R U . . .
C13 C 0.6172(3) 0.0049(3) 0.74313(18) 0.0237(6) Uani 1 1 d . . . . .
H13A H 0.703239 -0.054986 0.744083 0.036 Uiso 1 1 calc R U . . .
H13B H 0.546347 -0.033634 0.772951 0.036 Uiso 1 1 calc R U . . .
H13C H 0.611082 0.073617 0.774142 0.036 Uiso 1 1 calc R U . . .
C14 C 0.6157(3) -0.0593(2) 0.60016(19) 0.0235(6) Uani 1 1 d . . . . .
H14A H 0.701932 -0.118217 0.602682 0.035 Uiso 1 1 calc R U . . .
H14B H 0.608133 -0.031990 0.537885 0.035 Uiso 1 1 calc R U . . .
H14C H 0.545099 -0.098062 0.630164 0.035 Uiso 1 1 calc R U . . .
C15 C 0.8883(2) 0.3487(2) 0.31755(17) 0.0150(5) Uani 1 1 d . . . . .
C16 C 1.0284(2) 0.2622(2) 0.29659(18) 0.0195(6) Uani 1 1 d . . . . .
H16A H 1.025526 0.194111 0.268411 0.029 Uiso 1 1 calc R U . . .
H16B H 1.061526 0.230478 0.351909 0.029 Uiso 1 1 calc R U . . .
H16C H 1.087476 0.307052 0.256125 0.029 Uiso 1 1 calc R U . . .
C17 C 0.8870(3) 0.4633(2) 0.35523(19) 0.0214(6) Uani 1 1 d . . . . .
H17A H 0.795517 0.512916 0.370945 0.032 Uiso 1 1 calc R U . . .
H17B H 0.938240 0.511122 0.310332 0.032 Uiso 1 1 calc R U . . .
H17C H 0.926314 0.438817 0.408434 0.032 Uiso 1 1 calc R U . . .
C18 C 0.8366(3) 0.3916(3) 0.23168(18) 0.0232(6) Uani 1 1 d . . . . .
H18A H 0.834578 0.320840 0.206157 0.035 Uiso 1 1 calc R U . . .
H18B H 0.894886 0.435522 0.189387 0.035 Uiso 1 1 calc R U . . .
H18C H 0.747023 0.446158 0.244017 0.035 Uiso 1 1 calc R U . . .
C19 C 0.5955(2) 0.2256(2) 0.18765(17) 0.0139(5) Uani 1 1 d . . . . .
C20 C 0.4842(2) 0.3241(2) 0.22219(16) 0.0114(5) Uani 1 1 d . . . . .
C21 C 0.3828(2) 0.3793(2) 0.17081(17) 0.0141(5) Uani 1 1 d . . . . .
H21A H 0.308359 0.442238 0.192929 0.017 Uiso 1 1 calc R U . . .
C22 C 0.3922(2) 0.3423(2) 0.09065(17) 0.0159(5) Uani 1 1 d . . . . .
C23 C 0.5069(3) 0.2501(2) 0.05683(17) 0.0184(5) Uani 1 1 d . . . . .
H23A H 0.513306 0.227448 -0.000006 0.022 Uiso 1 1 calc R U . . .
C24 C 0.6087(2) 0.1922(2) 0.10148(17) 0.0156(5) Uani 1 1 d . . . . .
C25 C 0.2872(3) 0.4013(3) 0.03293(18) 0.0213(6) Uani 1 1 d . . . . .
C26 C 0.1743(3) 0.5023(3) 0.0761(2) 0.0271(6) Uani 1 1 d . . . . .
H26A H 0.209183 0.568676 0.082598 0.041 Uiso 1 1 calc R U . . .
H26B H 0.133568 0.469129 0.134892 0.041 Uiso 1 1 calc R U . . .
H26C H 0.107668 0.533877 0.038587 0.041 Uiso 1 1 calc R U . . .
C27 C 0.3531(3) 0.4581(4) -0.0557(2) 0.0420(9) Uani 1 1 d . . . . .
H27A H 0.394300 0.517562 -0.044863 0.063 Uiso 1 1 calc R U . . .
H27B H 0.286400 0.499334 -0.092099 0.063 Uiso 1 1 calc R U . . .
H27C H 0.420942 0.393936 -0.087100 0.063 Uiso 1 1 calc R U . . .
C28 C 0.2276(3) 0.3028(3) 0.0182(2) 0.0405(8) Uani 1 1 d . . . . .
H28A H 0.184114 0.268663 0.075718 0.061 Uiso 1 1 calc R U . . .
H28B H 0.298117 0.237679 -0.010296 0.061 Uiso 1 1 calc R U . . .
H28C H 0.162496 0.339396 -0.020021 0.061 Uiso 1 1 calc R U . . .
C29 C 0.7340(3) 0.0992(2) 0.06015(18) 0.0207(6) Uani 1 1 d . . . . .
C30 C 0.7476(3) -0.0272(2) 0.11493(19) 0.0242(6) Uani 1 1 d . . . . .
H30A H 0.671141 -0.056385 0.115474 0.036 Uiso 1 1 calc R U . . .
H30B H 0.751642 -0.021070 0.176045 0.036 Uiso 1 1 calc R U . . .
H30C H 0.828862 -0.084649 0.088179 0.036 Uiso 1 1 calc R U . . .
C31 C 0.7319(3) 0.0843(3) -0.0349(2) 0.0349(8) Uani 1 1 d . . . . .
H31A H 0.655407 0.055301 -0.034706 0.052 Uiso 1 1 calc R U . . .
H31B H 0.813441 0.024832 -0.058998 0.052 Uiso 1 1 calc R U . . .
H31C H 0.725655 0.163124 -0.072029 0.052 Uiso 1 1 calc R U . . .
C32 C 0.8556(3) 0.1445(3) 0.0572(2) 0.0287(7) Uani 1 1 d . . . . .
H32A H 0.864683 0.145908 0.118059 0.043 Uiso 1 1 calc R U . . .
H32B H 0.844070 0.227005 0.025212 0.043 Uiso 1 1 calc R U . . .
H32C H 0.935283 0.089322 0.026559 0.043 Uiso 1 1 calc R U . . .
C33 C 0.3925(2) 0.4573(2) 0.34376(17) 0.0162(5) Uani 1 1 d . . . . .
C34 C 0.3935(3) 0.5790(2) 0.2849(2) 0.0229(6) Uani 1 1 d . . . . .
H34A H 0.484011 0.587384 0.268085 0.034 Uiso 1 1 calc R U . . .
H34B H 0.336383 0.646624 0.317965 0.034 Uiso 1 1 calc R U . . .
H34C H 0.360547 0.580697 0.231236 0.034 Uiso 1 1 calc R U . . .
C35 C 0.2542(3) 0.4355(3) 0.37194(18) 0.0211(6) Uani 1 1 d . . . . .
H35A H 0.260311 0.354647 0.406077 0.032 Uiso 1 1 calc R U . . .
H35B H 0.218729 0.439687 0.318845 0.032 Uiso 1 1 calc R U . . .
H35C H 0.195308 0.498221 0.408850 0.032 Uiso 1 1 calc R U . . .
C36 C 0.4373(3) 0.4631(3) 0.4282(2) 0.0296(7) Uani 1 1 d . . . . .
H36A H 0.525943 0.476032 0.412527 0.044 Uiso 1 1 calc R U . . .
H36B H 0.439320 0.386261 0.467338 0.044 Uiso 1 1 calc R U . . .
H36C H 0.375237 0.530899 0.459062 0.044 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
Co1 O1 1.9214(18) . ?
Co1 O2 1.9386(17) . ?
Co1 N2 1.945(2) . ?
Co1 N1 1.947(2) . ?
O1 C1 1.300(3) . ?
O2 C19 1.305(3) . ?
N1 C2 1.352(3) . ?
N1 C15 1.493(3) . ?
N2 C20 1.342(3) . ?
N2 C33 1.495(3) . ?
C1 C6 1.431(3) . ?
C1 C2 1.460(3) . ?
C2 C3 1.428(3) . ?
C3 C4 1.363(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.436(3) . ?
C4 C7 1.536(3) . ?
C5 C6 1.374(3) . ?
C5 H5A 0.9500 . ?
C6 C11 1.533(3) . ?
C7 C8 1.532(3) . ?
C7 C9 1.534(3) . ?
C7 C10 1.536(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.527(4) . ?
C11 C14 1.539(4) . ?
C11 C12 1.546(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C18 1.517(4) . ?
C15 C17 1.538(4) . ?
C15 C16 1.540(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.427(4) . ?
C19 C20 1.456(3) . ?
C20 C21 1.437(3) . ?
C21 C22 1.364(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.431(4) . ?
C22 C25 1.538(4) . ?
C23 C24 1.378(4) . ?
C23 H23A 0.9500 . ?
C24 C29 1.537(3) . ?
C25 C27 1.526(4) . ?
C25 C26 1.530(4) . ?
C25 C28 1.539(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C31 1.529(4) . ?
C29 C30 1.538(4) . ?
C29 C32 1.542(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C36 1.526(4) . ?
C33 C34 1.535(4) . ?
C33 C35 1.537(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 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
O1 Co1 O2 123.43(8) . . ?
O1 Co1 N2 119.15(8) . . ?
O2 Co1 N2 83.91(8) . . ?
O1 Co1 N1 83.95(8) . . ?
O2 Co1 N1 118.09(8) . . ?
N2 Co1 N1 133.60(9) . . ?
C1 O1 Co1 113.03(15) . . ?
C19 O2 Co1 112.30(14) . . ?
C2 N1 C15 122.3(2) . . ?
C2 N1 Co1 112.65(16) . . ?
C15 N1 Co1 124.98(16) . . ?
C20 N2 C33 122.4(2) . . ?
C20 N2 Co1 112.61(15) . . ?
C33 N2 Co1 124.98(16) . . ?
O1 C1 C6 122.9(2) . . ?
O1 C1 C2 117.4(2) . . ?
C6 C1 C2 119.7(2) . . ?
N1 C2 C3 128.2(2) . . ?
N1 C2 C1 112.9(2) . . ?
C3 C2 C1 118.9(2) . . ?
C4 C3 C2 121.3(2) . . ?
C4 C3 H3A 119.4 . . ?
C2 C3 H3A 119.4 . . ?
C3 C4 C5 118.5(2) . . ?
C3 C4 C7 123.0(2) . . ?
C5 C4 C7 118.5(2) . . ?
C6 C5 C4 124.1(2) . . ?
C6 C5 H5A 117.9 . . ?
C4 C5 H5A 117.9 . . ?
C5 C6 C1 117.5(2) . . ?
C5 C6 C11 122.3(2) . . ?
C1 C6 C11 120.1(2) . . ?
C8 C7 C9 109.9(2) . . ?
C8 C7 C4 110.8(2) . . ?
C9 C7 C4 108.3(2) . . ?
C8 C7 C10 107.9(2) . . ?
C9 C7 C10 108.0(2) . . ?
C4 C7 C10 111.9(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C6 111.8(2) . . ?
C13 C11 C14 107.9(2) . . ?
C6 C11 C14 109.6(2) . . ?
C13 C11 C12 107.9(2) . . ?
C6 C11 C12 110.0(2) . . ?
C14 C11 C12 109.5(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C18 106.1(2) . . ?
N1 C15 C17 111.5(2) . . ?
C18 C15 C17 107.1(2) . . ?
N1 C15 C16 110.97(19) . . ?
C18 C15 C16 108.5(2) . . ?
C17 C15 C16 112.4(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O2 C19 C24 122.3(2) . . ?
O2 C19 C20 117.1(2) . . ?
C24 C19 C20 120.5(2) . . ?
N2 C20 C21 127.9(2) . . ?
N2 C20 C19 113.8(2) . . ?
C21 C20 C19 118.4(2) . . ?
C22 C21 C20 120.8(2) . . ?
C22 C21 H21A 119.6 . . ?
C20 C21 H21A 119.6 . . ?
C21 C22 C23 119.0(2) . . ?
C21 C22 C25 122.2(2) . . ?
C23 C22 C25 118.7(2) . . ?
C24 C23 C22 124.1(2) . . ?
C24 C23 H23A 117.9 . . ?
C22 C23 H23A 117.9 . . ?
C23 C24 C19 117.0(2) . . ?
C23 C24 C29 122.3(2) . . ?
C19 C24 C29 120.7(2) . . ?
C27 C25 C26 107.9(2) . . ?
C27 C25 C22 108.6(2) . . ?
C26 C25 C22 112.5(2) . . ?
C27 C25 C28 110.6(3) . . ?
C26 C25 C28 108.1(2) . . ?
C22 C25 C28 109.1(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 C29 C24 112.0(2) . . ?
C31 C29 C30 107.5(2) . . ?
C24 C29 C30 110.8(2) . . ?
C31 C29 C32 108.0(2) . . ?
C24 C29 C32 108.8(2) . . ?
C30 C29 C32 109.8(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N2 C33 C36 106.6(2) . . ?
N2 C33 C34 110.5(2) . . ?
C36 C33 C34 106.9(2) . . ?
N2 C33 C35 112.0(2) . . ?
C36 C33 C35 107.5(2) . . ?
C34 C33 C35 113.0(2) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

_refine_diff_density_max         1.052
_refine_diff_density_min         -1.030
_refine_diff_density_rms         0.085

