# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_conisqnntempo_240_1_1
_database_code_depnum_ccdc_archive 'CCDC 2332829'
loop_
_audit_author_name
_audit_author_address
'Roman Rumyantcev'
;G A Razuvaev Institute of Organometallic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2024-02-14 deposited with the CCDC.	2024-04-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H62 Co0.50 N3 Ni0.50 O5'
_chemical_formula_weight         759.77

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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   10.7499(2)
_cell_length_b                   15.7050(3)
_cell_length_c                   26.8932(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.056(2)
_cell_angle_gamma                90
_cell_volume                     4456.03(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    240(2)
_cell_measurement_reflns_used    19046
_cell_measurement_theta_min      2.0180
_cell_measurement_theta_max      27.4210

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_F_000             1634
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.453
_shelx_estimated_absorpt_T_min   0.833
_shelx_estimated_absorpt_T_max   0.919
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.863
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.105a (Rigaku Oxford Diffraction, 2024)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.948
_oxdiff_exptl_absorpt_empirical_full_max 1.112
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      240(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0704
_diffrn_reflns_number            60877
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.016
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10211
_reflns_number_gt                7824
_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       'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_structure_solution    SHELXT-2014/5
_computing_structure_refinement  SHELXL-2019/3
_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)+(0.0423P)²+0.9003P] 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         10211
_refine_ls_number_parameters     494
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0351
_refine_ls_wR_factor_ref         0.0938
_refine_ls_wR_factor_gt          0.0836
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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
Co1 Co 0.63441(18) 0.33254(12) 0.40068(7) 0.0654(6) Uani 0.5 1 d . . P A 1
Ni1 Ni 0.63359(9) 0.33251(6) 0.40027(4) 0.0235(2) Uani 0.5 1 d . . P A 2
O1 O 0.49657(10) 0.26404(7) 0.42395(4) 0.0461(3) Uani 1 1 d . . . . .
O2 O 0.73135(10) 0.29048(7) 0.46807(4) 0.0513(3) Uani 1 1 d . . . . .
O3 O 0.78663(10) 0.38273(6) 0.37882(4) 0.0464(3) Uani 1 1 d . . . . .
O4 O 0.69818(11) 0.22840(7) 0.36647(5) 0.0524(3) Uani 1 1 d . . . . .
O5 O 0.4623(2) 0.16804(13) 0.17959(7) 0.1237(8) Uani 1 1 d . . . . .
N1 N 0.59989(12) 0.45086(8) 0.43050(5) 0.0432(3) Uani 1 1 d . . . . .
N2 N 0.50526(12) 0.38897(8) 0.33930(5) 0.0427(3) Uani 1 1 d . . . . .
N3 N 0.46535(18) 0.22355(12) 0.21460(6) 0.0748(5) Uani 1 1 d . . . . .
C1 C 0.53765(14) 0.22076(9) 0.46421(6) 0.0397(3) Uani 1 1 d . . . . .
C2 C 0.66998(14) 0.23563(9) 0.48879(6) 0.0416(3) Uani 1 1 d . . . . .
C3 C 0.72489(15) 0.19094(10) 0.53413(6) 0.0459(4) Uani 1 1 d . . . . .
C4 C 0.64582(17) 0.13737(11) 0.55312(6) 0.0536(4) Uani 1 1 d . . . . .
H4 H 0.677852 0.108389 0.583461 0.064 Uiso 1 1 calc R U . . .
C5 C 0.51788(17) 0.12300(10) 0.52958(6) 0.0519(4) Uani 1 1 d . . . . .
H5 H 0.469702 0.084855 0.545078 0.062 Uiso 1 1 calc R U . . .
C6 C 0.46090(15) 0.16161(9) 0.48560(6) 0.0438(3) Uani 1 1 d . . . . .
C7 C 0.86483(17) 0.20323(12) 0.55796(7) 0.0568(4) Uani 1 1 d . . . . .
C8 C 0.9467(2) 0.17833(16) 0.51971(9) 0.0830(7) Uani 1 1 d . . . . .
H8A H 0.930327 0.119430 0.509713 0.124 Uiso 1 1 calc R U . . .
H8B H 1.035489 0.185076 0.535023 0.124 Uiso 1 1 calc R U . . .
H8C H 0.926312 0.214684 0.490107 0.124 Uiso 1 1 calc R U . . .
C9 C 0.8889(2) 0.29587(14) 0.57455(10) 0.0864(7) Uani 1 1 d . . . . .
H9A H 0.871374 0.332691 0.545073 0.130 Uiso 1 1 calc R U . . .
H9B H 0.976654 0.302561 0.591271 0.130 Uiso 1 1 calc R U . . .
H9C H 0.833860 0.311120 0.597821 0.130 Uiso 1 1 calc R U . . .
C10 C 0.9046(2) 0.14657(16) 0.60473(8) 0.0827(7) Uani 1 1 d . . . . .
H10A H 0.854260 0.160854 0.629894 0.124 Uiso 1 1 calc R U . . .
H10B H 0.993579 0.155719 0.618825 0.124 Uiso 1 1 calc R U . . .
H10C H 0.890979 0.087293 0.595075 0.124 Uiso 1 1 calc R U . . .
C11 C 0.32407(15) 0.14346(10) 0.45938(7) 0.0497(4) Uani 1 1 d . . . . .
C12 C 0.26028(19) 0.07863(12) 0.48900(8) 0.0667(5) Uani 1 1 d . . . . .
H12A H 0.307067 0.025486 0.491713 0.100 Uiso 1 1 calc R U . . .
H12B H 0.173954 0.068797 0.471388 0.100 Uiso 1 1 calc R U . . .
H12C H 0.259472 0.100608 0.522648 0.100 Uiso 1 1 calc R U . . .
C13 C 0.32447(19) 0.10712(12) 0.40657(7) 0.0647(5) Uani 1 1 d . . . . .
H13A H 0.360229 0.148721 0.386642 0.097 Uiso 1 1 calc R U . . .
H13B H 0.238298 0.094028 0.389982 0.097 Uiso 1 1 calc R U . . .
H13C H 0.375127 0.055599 0.409641 0.097 Uiso 1 1 calc R U . . .
C14 C 0.24461(17) 0.22555(12) 0.45486(8) 0.0636(5) Uani 1 1 d . . . . .
H14A H 0.244555 0.248204 0.488412 0.095 Uiso 1 1 calc R U . . .
H14B H 0.158322 0.212980 0.438194 0.095 Uiso 1 1 calc R U . . .
H14C H 0.280864 0.267211 0.435132 0.095 Uiso 1 1 calc R U . . .
C15 C 0.85660(14) 0.32794(10) 0.36220(6) 0.0422(3) Uani 1 1 d . . . . .
C16 C 0.80766(15) 0.24092(10) 0.35564(6) 0.0450(4) Uani 1 1 d . . . . .
C17 C 0.88074(17) 0.17560(11) 0.33705(7) 0.0543(4) Uani 1 1 d . . . . .
C18 C 0.99185(19) 0.20123(14) 0.32493(8) 0.0689(5) Uani 1 1 d . . . . .
H18 H 1.040650 0.160566 0.311602 0.083 Uiso 1 1 calc R U . . .
C19 C 1.03825(18) 0.28528(14) 0.33117(8) 0.0693(5) Uani 1 1 d . . . . .
H19 H 1.116225 0.297427 0.321799 0.083 Uiso 1 1 calc R U . . .
C20 C 0.97654(15) 0.34989(11) 0.35002(7) 0.0525(4) Uani 1 1 d . . . . .
C21 C 0.8335(2) 0.08359(12) 0.33234(8) 0.0683(5) Uani 1 1 d . . . . .
C22 C 0.8202(3) 0.05072(14) 0.38434(9) 0.0916(8) Uani 1 1 d . . . . .
H22A H 0.900536 0.056513 0.407683 0.137 Uiso 1 1 calc R U . . .
H22B H 0.795549 -0.008776 0.381772 0.137 Uiso 1 1 calc R U . . .
H22C H 0.755875 0.083505 0.396698 0.137 Uiso 1 1 calc R U . . .
C23 C 0.7056(2) 0.07941(14) 0.29562(10) 0.0972(9) Uani 1 1 d . . . . .
H23A H 0.644097 0.113853 0.308618 0.146 Uiso 1 1 calc R U . . .
H23B H 0.676620 0.020831 0.292257 0.146 Uiso 1 1 calc R U . . .
H23C H 0.715214 0.100893 0.262751 0.146 Uiso 1 1 calc R U . . .
C24 C 0.9268(3) 0.02531(15) 0.31199(10) 0.1010(9) Uani 1 1 d . . . . .
H24A H 0.934159 0.043614 0.278225 0.151 Uiso 1 1 calc R U . . .
H24B H 0.896033 -0.032866 0.310668 0.151 Uiso 1 1 calc R U . . .
H24C H 1.009199 0.028334 0.334206 0.151 Uiso 1 1 calc R U . . .
C25 C 1.02795(17) 0.44005(13) 0.35996(9) 0.0677(5) Uani 1 1 d . . . . .
C26 C 0.9388(2) 0.50369(14) 0.32767(10) 0.0845(7) Uani 1 1 d . . . . .
H26A H 0.928586 0.488165 0.292208 0.127 Uiso 1 1 calc R U . . .
H26B H 0.974514 0.560473 0.332627 0.127 Uiso 1 1 calc R U . . .
H26C H 0.856870 0.502682 0.337757 0.127 Uiso 1 1 calc R U . . .
C27 C 1.0408(2) 0.46050(14) 0.41640(10) 0.0860(7) Uani 1 1 d . . . . .
H27A H 0.957448 0.461260 0.425236 0.129 Uiso 1 1 calc R U . . .
H27B H 1.080437 0.515810 0.423420 0.129 Uiso 1 1 calc R U . . .
H27C H 1.092624 0.417386 0.436298 0.129 Uiso 1 1 calc R U . . .
C28 C 1.1598(2) 0.44857(17) 0.34598(13) 0.1093(10) Uani 1 1 d . . . . .
H28A H 1.217605 0.408246 0.365644 0.164 Uiso 1 1 calc R U . . .
H28B H 1.191361 0.505970 0.353317 0.164 Uiso 1 1 calc R U . . .
H28C H 1.153483 0.436873 0.310162 0.164 Uiso 1 1 calc R U . . .
C29 C 0.65337(17) 0.48211(11) 0.47558(7) 0.0549(4) Uani 1 1 d . . . . .
H29 H 0.709066 0.447307 0.498047 0.066 Uiso 1 1 calc R U . . .
C30 C 0.63004(19) 0.56384(12) 0.49057(8) 0.0640(5) Uani 1 1 d . . . . .
H30 H 0.669773 0.584333 0.522518 0.077 Uiso 1 1 calc R U . . .
C31 C 0.5482(2) 0.61434(12) 0.45815(8) 0.0645(5) Uani 1 1 d . . . . .
H31 H 0.530155 0.669846 0.467746 0.077 Uiso 1 1 calc R U . . .
C32 C 0.49255(18) 0.58315(10) 0.41131(7) 0.0559(4) Uani 1 1 d . . . . .
H32 H 0.435832 0.616846 0.388541 0.067 Uiso 1 1 calc R U . . .
C33 C 0.52163(14) 0.50143(10) 0.39842(6) 0.0429(3) Uani 1 1 d . . . . .
C34 C 0.47302(15) 0.46405(10) 0.34867(6) 0.0452(4) Uani 1 1 d . . . . .
H34 H 0.418331 0.495433 0.323857 0.054 Uiso 1 1 calc R U . . .
C35 C 0.45851(17) 0.35296(11) 0.28864(6) 0.0518(4) Uani 1 1 d . . . . .
H35 H 0.391410 0.389748 0.269333 0.062 Uiso 1 1 calc R U . . .
C36 C 0.40702(16) 0.26440(12) 0.29458(6) 0.0540(4) Uani 1 1 d . . . . .
H36A H 0.335351 0.268994 0.312116 0.065 Uiso 1 1 calc R U . . .
H36B H 0.473000 0.230728 0.316110 0.065 Uiso 1 1 calc R U . . .
C37 C 0.36327(19) 0.21673(14) 0.24475(7) 0.0694(5) Uani 1 1 d . . . . .
C38 C 0.5393(2) 0.30269(15) 0.20993(7) 0.0735(6) Uani 1 1 d . . . . .
C39 C 0.56960(19) 0.34694(12) 0.26159(7) 0.0597(5) Uani 1 1 d . . . . .
H39A H 0.638474 0.315931 0.283297 0.072 Uiso 1 1 calc R U . . .
H39B H 0.600222 0.404594 0.256860 0.072 Uiso 1 1 calc R U . . .
C40 C 0.2385(2) 0.2532(2) 0.21437(9) 0.1059(9) Uani 1 1 d . . . . .
H40A H 0.246865 0.314298 0.210760 0.159 Uiso 1 1 calc R U . . .
H40B H 0.169991 0.241314 0.232128 0.159 Uiso 1 1 calc R U . . .
H40C H 0.220237 0.227022 0.181107 0.159 Uiso 1 1 calc R U . . .
C41 C 0.3455(2) 0.12284(15) 0.25561(10) 0.0911(7) Uani 1 1 d . . . . .
H41A H 0.318022 0.092654 0.223945 0.137 Uiso 1 1 calc R U . . .
H41B H 0.281985 0.116874 0.276584 0.137 Uiso 1 1 calc R U . . .
H41C H 0.425207 0.099178 0.273229 0.137 Uiso 1 1 calc R U . . .
C42 C 0.4659(3) 0.3605(2) 0.16866(8) 0.1151(11) Uani 1 1 d . . . . .
H42A H 0.444020 0.328900 0.137213 0.173 Uiso 1 1 calc R U . . .
H42B H 0.518048 0.409041 0.163756 0.173 Uiso 1 1 calc R U . . .
H42C H 0.389022 0.380275 0.178862 0.173 Uiso 1 1 calc R U . . .
C43 C 0.6648(3) 0.27730(16) 0.19540(10) 0.0956(8) Uani 1 1 d . . . . .
H43A H 0.708018 0.236251 0.219679 0.143 Uiso 1 1 calc R U . . .
H43B H 0.717676 0.327382 0.195466 0.143 Uiso 1 1 calc R U . . .
H43C H 0.648530 0.252132 0.161841 0.143 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 O3 2.004(2) . ?
Co1 O2 2.021(2) . ?
Co1 O1 2.025(2) . ?
Co1 O4 2.058(2) . ?
Co1 N1 2.085(2) . ?
Co1 N2 2.135(2) . ?
Ni1 O3 2.0065(14) . ?
Ni1 O1 2.0226(14) . ?
Ni1 O2 2.0323(15) . ?
Ni1 O4 2.0553(15) . ?
Ni1 N1 2.0881(16) . ?
Ni1 N2 2.1238(16) . ?
O1 C1 1.2830(18) . ?
O2 C2 1.2762(18) . ?
O3 C15 1.2786(18) . ?
O4 C16 1.2806(19) . ?
O5 N3 1.279(2) . ?
N1 C29 1.332(2) . ?
N1 C33 1.343(2) . ?
N2 C34 1.2679(19) . ?
N2 C35 1.472(2) . ?
N3 C37 1.488(3) . ?
N3 C38 1.494(3) . ?
C1 C6 1.434(2) . ?
C1 C2 1.468(2) . ?
C2 C3 1.432(2) . ?
C3 C4 1.363(2) . ?
C3 C7 1.530(2) . ?
C4 C5 1.418(2) . ?
C4 H4 0.9400 . ?
C5 C6 1.365(2) . ?
C5 H5 0.9400 . ?
C6 C11 1.531(2) . ?
C7 C8 1.527(3) . ?
C7 C9 1.529(3) . ?
C7 C10 1.533(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 C13 1.531(2) . ?
C11 C12 1.533(2) . ?
C11 C14 1.538(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C15 C20 1.432(2) . ?
C15 C16 1.463(2) . ?
C16 C17 1.439(2) . ?
C17 C18 1.358(3) . ?
C17 C21 1.529(3) . ?
C18 C19 1.410(3) . ?
C18 H18 0.9400 . ?
C19 C20 1.362(3) . ?
C19 H19 0.9400 . ?
C20 C25 1.525(3) . ?
C21 C22 1.523(3) . ?
C21 C23 1.532(3) . ?
C21 C24 1.534(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C25 C27 1.532(3) . ?
C25 C26 1.534(3) . ?
C25 C28 1.540(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 C30 1.383(2) . ?
C29 H29 0.9400 . ?
C30 C31 1.367(3) . ?
C30 H30 0.9400 . ?
C31 C32 1.377(3) . ?
C31 H31 0.9400 . ?
C32 C33 1.381(2) . ?
C32 H32 0.9400 . ?
C33 C34 1.463(2) . ?
C34 H34 0.9400 . ?
C35 C39 1.516(2) . ?
C35 C36 1.517(2) . ?
C35 H35 0.9900 . ?
C36 C37 1.528(2) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C37 C41 1.522(3) . ?
C37 C40 1.541(3) . ?
C38 C43 1.528(3) . ?
C38 C42 1.531(3) . ?
C38 C39 1.531(3) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 H41C 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 H43C 0.9700 . ?

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
O3 Co1 O2 94.71(9) . . ?
O3 Co1 O1 170.76(11) . . ?
O2 Co1 O1 80.29(8) . . ?
O3 Co1 O4 79.66(8) . . ?
O2 Co1 O4 89.00(9) . . ?
O1 Co1 O4 92.42(9) . . ?
O3 Co1 N1 88.73(9) . . ?
O2 Co1 N1 92.61(9) . . ?
O1 Co1 N1 99.20(9) . . ?
O4 Co1 N1 168.38(11) . . ?
O3 Co1 N2 93.23(9) . . ?
O2 Co1 N2 167.48(11) . . ?
O1 Co1 N2 93.07(9) . . ?
O4 Co1 N2 101.96(9) . . ?
N1 Co1 N2 77.89(8) . . ?
O3 Ni1 O1 170.51(7) . . ?
O3 Ni1 O2 94.26(6) . . ?
O1 Ni1 O2 80.06(5) . . ?
O3 Ni1 O4 79.65(5) . . ?
O1 Ni1 O4 92.55(6) . . ?
O2 Ni1 O4 88.74(6) . . ?
O3 Ni1 N1 88.57(6) . . ?
O1 Ni1 N1 99.18(6) . . ?
O2 Ni1 N1 92.19(6) . . ?
O4 Ni1 N1 168.22(7) . . ?
O3 Ni1 N2 93.49(6) . . ?
O1 Ni1 N2 93.47(6) . . ?
O2 Ni1 N2 167.40(7) . . ?
O4 Ni1 N2 102.42(6) . . ?
N1 Ni1 N2 78.08(6) . . ?
C1 O1 Ni1 113.19(10) . . ?
C1 O1 Co1 112.86(11) . . ?
C2 O2 Co1 113.04(11) . . ?
C2 O2 Ni1 112.91(10) . . ?
C15 O3 Co1 113.95(11) . . ?
C15 O3 Ni1 113.93(10) . . ?
C16 O4 Ni1 112.43(10) . . ?
C16 O4 Co1 112.28(11) . . ?
C29 N1 C33 118.33(14) . . ?
C29 N1 Co1 126.94(13) . . ?
C33 N1 Co1 114.55(11) . . ?
C29 N1 Ni1 127.28(12) . . ?
C33 N1 Ni1 114.22(10) . . ?
C34 N2 C35 118.92(14) . . ?
C34 N2 Ni1 113.37(11) . . ?
C35 N2 Ni1 127.61(10) . . ?
C34 N2 Co1 113.22(12) . . ?
C35 N2 Co1 127.75(11) . . ?
O5 N3 C37 115.78(18) . . ?
O5 N3 C38 116.36(17) . . ?
C37 N3 C38 124.46(16) . . ?
O1 C1 C6 123.39(14) . . ?
O1 C1 C2 116.28(13) . . ?
C6 C1 C2 120.32(13) . . ?
O2 C2 C3 122.63(14) . . ?
O2 C2 C1 116.63(13) . . ?
C3 C2 C1 120.73(13) . . ?
C4 C3 C2 115.89(15) . . ?
C4 C3 C7 123.69(15) . . ?
C2 C3 C7 120.41(14) . . ?
C3 C4 C5 123.53(16) . . ?
C3 C4 H4 118.2 . . ?
C5 C4 H4 118.2 . . ?
C6 C5 C4 123.50(15) . . ?
C6 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
C5 C6 C1 115.98(15) . . ?
C5 C6 C11 123.23(14) . . ?
C1 C6 C11 120.78(14) . . ?
C8 C7 C9 110.67(19) . . ?
C8 C7 C3 109.45(15) . . ?
C9 C7 C3 109.86(15) . . ?
C8 C7 C10 107.35(17) . . ?
C9 C7 C10 107.93(18) . . ?
C3 C7 C10 111.54(16) . . ?
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 108.85(13) . . ?
C6 C11 C12 111.73(15) . . ?
C13 C11 C12 108.39(14) . . ?
C6 C11 C14 110.50(14) . . ?
C13 C11 C14 109.83(16) . . ?
C12 C11 C14 107.50(14) . . ?
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 . . ?
O3 C15 C20 122.25(14) . . ?
O3 C15 C16 116.67(13) . . ?
C20 C15 C16 121.07(14) . . ?
O4 C16 C17 123.80(15) . . ?
O4 C16 C15 116.17(13) . . ?
C17 C16 C15 120.02(15) . . ?
C18 C17 C16 115.85(16) . . ?
C18 C17 C21 123.62(17) . . ?
C16 C17 C21 120.52(17) . . ?
C17 C18 C19 123.81(17) . . ?
C17 C18 H18 118.1 . . ?
C19 C18 H18 118.1 . . ?
C20 C19 C18 123.74(18) . . ?
C20 C19 H19 118.1 . . ?
C18 C19 H19 118.1 . . ?
C19 C20 C15 115.46(16) . . ?
C19 C20 C25 124.82(16) . . ?
C15 C20 C25 119.70(15) . . ?
C22 C21 C17 109.42(16) . . ?
C22 C21 C23 110.3(2) . . ?
C17 C21 C23 109.67(16) . . ?
C22 C21 C24 107.97(18) . . ?
C17 C21 C24 111.34(19) . . ?
C23 C21 C24 108.16(19) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 C27 109.22(16) . . ?
C20 C25 C26 109.87(17) . . ?
C27 C25 C26 110.62(19) . . ?
C20 C25 C28 110.95(18) . . ?
C27 C25 C28 108.1(2) . . ?
C26 C25 C28 108.03(18) . . ?
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 . . ?
N1 C29 C30 122.46(18) . . ?
N1 C29 H29 118.8 . . ?
C30 C29 H29 118.8 . . ?
C31 C30 C29 118.89(18) . . ?
C31 C30 H30 120.6 . . ?
C29 C30 H30 120.6 . . ?
C30 C31 C32 119.39(16) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C31 C32 C33 118.73(17) . . ?
C31 C32 H32 120.6 . . ?
C33 C32 H32 120.6 . . ?
N1 C33 C32 122.16(15) . . ?
N1 C33 C34 114.84(13) . . ?
C32 C33 C34 122.98(15) . . ?
N2 C34 C33 119.46(14) . . ?
N2 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
N2 C35 C39 107.92(14) . . ?
N2 C35 C36 108.76(13) . . ?
C39 C35 C36 109.29(14) . . ?
N2 C35 H35 110.3 . . ?
C39 C35 H35 110.3 . . ?
C36 C35 H35 110.3 . . ?
C35 C36 C37 114.46(16) . . ?
C35 C36 H36A 108.6 . . ?
C37 C36 H36A 108.6 . . ?
C35 C36 H36B 108.6 . . ?
C37 C36 H36B 108.6 . . ?
H36A C36 H36B 107.6 . . ?
N3 C37 C41 107.88(18) . . ?
N3 C37 C36 107.90(15) . . ?
C41 C37 C36 109.58(18) . . ?
N3 C37 C40 110.00(19) . . ?
C41 C37 C40 109.5(2) . . ?
C36 C37 C40 111.90(17) . . ?
N3 C38 C43 108.34(18) . . ?
N3 C38 C42 110.2(2) . . ?
C43 C38 C42 109.10(19) . . ?
N3 C38 C39 108.98(15) . . ?
C43 C38 C39 107.81(19) . . ?
C42 C38 C39 112.26(18) . . ?
C35 C39 C38 114.44(17) . . ?
C35 C39 H39A 108.7 . . ?
C38 C39 H39A 108.7 . . ?
C35 C39 H39B 108.7 . . ?
C38 C39 H39B 108.7 . . ?
H39A C39 H39B 107.6 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

_refine_diff_density_max         0.302
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.040

####################################################################### 
# 
# 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_conisq2iptempo_240K
_database_code_depnum_ccdc_archive 'CCDC 2332830'
loop_
_audit_author_name
_audit_author_address
'Roman Rumyantcev'
;G A Razuvaev Institute of Organometallic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2024-02-14 deposited with the CCDC.	2024-04-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H62 Co0.20 N3 Ni0.80 O5'
_chemical_formula_weight         759.71

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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   10.7509(2)
_cell_length_b                   15.6732(3)
_cell_length_c                   26.9924(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.866(2)
_cell_angle_gamma                90
_cell_volume                     4466.70(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    240(2)
_cell_measurement_reflns_used    16355
_cell_measurement_theta_min      3.3310
_cell_measurement_theta_max      26.2610

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_F_000             1635
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.280
_exptl_absorpt_coefficient_mu    0.467
_shelx_estimated_absorpt_T_min   0.804
_shelx_estimated_absorpt_T_max   0.880
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.528
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.815
_oxdiff_exptl_absorpt_empirical_full_max 1.546
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      240(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0704
_diffrn_reflns_number            59856
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_av_R_equivalents  0.0369
_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         2.982
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8800
_reflns_number_gt                7077
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    SHELXT-2014/5
_computing_structure_refinement  SHELXL-2019/3
_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)+(0.0392P)²+1.1197P] 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         8800
_refine_ls_number_parameters     494
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0893
_refine_ls_wR_factor_gt          0.0820
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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 0.6356(5) 0.3328(3) 0.40016(19) 0.115(2) Uani 0.2 1 d . . P A 1
Ni1 Ni 0.63480(4) 0.33245(3) 0.39994(2) 0.03135(10) Uani 0.8 1 d . . P A 2
O1 O 0.49717(10) 0.26424(7) 0.42353(4) 0.0456(3) Uani 1 1 d . . . . .
O2 O 0.73278(11) 0.28984(8) 0.46697(5) 0.0504(3) Uani 1 1 d . . . . .
O3 O 0.78783(11) 0.38291(7) 0.37863(4) 0.0465(3) Uani 1 1 d . . . . .
O4 O 0.69884(11) 0.22801(7) 0.36608(5) 0.0516(3) Uani 1 1 d . . . . .
O5 O 0.4653(2) 0.16775(14) 0.18003(8) 0.1251(8) Uani 1 1 d . . . . .
N1 N 0.60037(13) 0.45030(9) 0.43034(5) 0.0429(3) Uani 1 1 d . . . . .
N2 N 0.50766(13) 0.38900(9) 0.33912(5) 0.0430(3) Uani 1 1 d . . . . .
N3 N 0.46824(19) 0.22339(13) 0.21488(7) 0.0755(5) Uani 1 1 d . . . . .
C1 C 0.53827(15) 0.22102(10) 0.46362(6) 0.0396(4) Uani 1 1 d . . . . .
C2 C 0.67057(15) 0.23560(10) 0.48799(6) 0.0417(4) Uani 1 1 d . . . . .
C3 C 0.72523(16) 0.19124(11) 0.53344(6) 0.0457(4) Uani 1 1 d . . . . .
C4 C 0.64537(19) 0.13820(12) 0.55249(7) 0.0532(5) Uani 1 1 d . . . . .
H4 H 0.676898 0.109510 0.582840 0.064 Uiso 1 1 calc R U . . .
C5 C 0.51776(18) 0.12386(12) 0.52921(7) 0.0523(4) Uani 1 1 d . . . . .
H5 H 0.469396 0.086018 0.544866 0.063 Uiso 1 1 calc R U . . .
C6 C 0.46105(16) 0.16196(10) 0.48525(6) 0.0436(4) Uani 1 1 d . . . . .
C7 C 0.86472(18) 0.20311(13) 0.55705(7) 0.0571(5) Uani 1 1 d . . . . .
C8 C 0.9471(2) 0.17769(18) 0.51903(9) 0.0830(7) Uani 1 1 d . . . . .
H8A H 0.930018 0.118788 0.508957 0.125 Uiso 1 1 calc R U . . .
H8B H 1.035724 0.183859 0.534402 0.125 Uiso 1 1 calc R U . . .
H8C H 0.927696 0.214290 0.489604 0.125 Uiso 1 1 calc R U . . .
C9 C 0.8896(2) 0.29645(16) 0.57296(10) 0.0855(7) Uani 1 1 d . . . . .
H9A H 0.872709 0.332764 0.543352 0.128 Uiso 1 1 calc R U . . .
H9B H 0.977304 0.302998 0.589561 0.128 Uiso 1 1 calc R U . . .
H9C H 0.834561 0.312611 0.596022 0.128 Uiso 1 1 calc R U . . .
C10 C 0.9040(2) 0.14738(17) 0.60395(9) 0.0821(7) Uani 1 1 d . . . . .
H10A H 0.854712 0.163153 0.629178 0.123 Uiso 1 1 calc R U . . .
H10B H 0.993287 0.155791 0.617505 0.123 Uiso 1 1 calc R U . . .
H10C H 0.888765 0.087885 0.594907 0.123 Uiso 1 1 calc R U . . .
C11 C 0.32457(17) 0.14370(12) 0.45928(7) 0.0507(4) Uani 1 1 d . . . . .
C12 C 0.26060(19) 0.07878(14) 0.48881(8) 0.0666(6) Uani 1 1 d . . . . .
H12A H 0.308330 0.025903 0.492099 0.100 Uiso 1 1 calc R U . . .
H12B H 0.174980 0.068049 0.470944 0.100 Uiso 1 1 calc R U . . .
H12C H 0.258031 0.101322 0.522070 0.100 Uiso 1 1 calc R U . . .
C13 C 0.3251(2) 0.10692(14) 0.40652(8) 0.0652(5) Uani 1 1 d . . . . .
H13A H 0.359212 0.148968 0.386340 0.098 Uiso 1 1 calc R U . . .
H13B H 0.239234 0.092606 0.390380 0.098 Uiso 1 1 calc R U . . .
H13C H 0.377227 0.055973 0.409563 0.098 Uiso 1 1 calc R U . . .
C14 C 0.24547(18) 0.22590(13) 0.45460(9) 0.0642(5) Uani 1 1 d . . . . .
H14A H 0.244138 0.248399 0.487976 0.096 Uiso 1 1 calc R U . . .
H14B H 0.159613 0.213486 0.437588 0.096 Uiso 1 1 calc R U . . .
H14C H 0.282688 0.267750 0.435281 0.096 Uiso 1 1 calc R U . . .
C15 C 0.85764(15) 0.32791(11) 0.36208(6) 0.0432(4) Uani 1 1 d . . . . .
C16 C 0.80851(16) 0.24084(11) 0.35539(6) 0.0451(4) Uani 1 1 d . . . . .
C17 C 0.88162(19) 0.17501(12) 0.33701(7) 0.0544(5) Uani 1 1 d . . . . .
C18 C 0.9929(2) 0.20050(16) 0.32477(8) 0.0695(6) Uani 1 1 d . . . . .
H18 H 1.041453 0.159755 0.311339 0.083 Uiso 1 1 calc R U . . .
C19 C 1.03952(19) 0.28482(16) 0.33113(9) 0.0704(6) Uani 1 1 d . . . . .
H19 H 1.117673 0.296889 0.321865 0.084 Uiso 1 1 calc R U . . .
C20 C 0.97795(16) 0.34963(13) 0.34989(7) 0.0530(5) Uani 1 1 d . . . . .
C21 C 0.8348(2) 0.08301(13) 0.33241(8) 0.0677(6) Uani 1 1 d . . . . .
C22 C 0.8204(3) 0.04968(15) 0.38419(10) 0.0930(8) Uani 1 1 d . . . . .
H22A H 0.900143 0.056008 0.407653 0.139 Uiso 1 1 calc R U . . .
H22B H 0.796846 -0.010119 0.381544 0.139 Uiso 1 1 calc R U . . .
H22C H 0.755156 0.081969 0.396264 0.139 Uiso 1 1 calc R U . . .
C23 C 0.7074(3) 0.07817(15) 0.29578(11) 0.0961(9) Uani 1 1 d . . . . .
H23A H 0.646133 0.114123 0.307975 0.144 Uiso 1 1 calc R U . . .
H23B H 0.677463 0.019650 0.293463 0.144 Uiso 1 1 calc R U . . .
H23C H 0.717842 0.097675 0.262706 0.144 Uiso 1 1 calc R U . . .
C24 C 0.9283(3) 0.02416(16) 0.31233(11) 0.1010(9) Uani 1 1 d . . . . .
H24A H 0.938310 0.043389 0.279153 0.151 Uiso 1 1 calc R U . . .
H24B H 0.895874 -0.033753 0.310052 0.151 Uiso 1 1 calc R U . . .
H24C H 1.009623 0.025692 0.335105 0.151 Uiso 1 1 calc R U . . .
C25 C 1.02921(18) 0.44023(14) 0.35985(9) 0.0679(6) Uani 1 1 d . . . . .
C26 C 0.9406(2) 0.50429(16) 0.32786(10) 0.0855(8) Uani 1 1 d . . . . .
H26A H 0.929918 0.488626 0.292545 0.128 Uiso 1 1 calc R U . . .
H26B H 0.976884 0.561030 0.332660 0.128 Uiso 1 1 calc R U . . .
H26C H 0.858847 0.503745 0.338138 0.128 Uiso 1 1 calc R U . . .
C27 C 1.0418(2) 0.46020(16) 0.41616(10) 0.0863(8) Uani 1 1 d . . . . .
H27A H 0.958449 0.460763 0.425019 0.129 Uiso 1 1 calc R U . . .
H27B H 1.081322 0.515604 0.423300 0.129 Uiso 1 1 calc R U . . .
H27C H 1.093579 0.416872 0.435803 0.129 Uiso 1 1 calc R U . . .
C28 C 1.1613(2) 0.44874(19) 0.34597(13) 0.1107(11) Uani 1 1 d . . . . .
H28A H 1.218841 0.408294 0.365557 0.166 Uiso 1 1 calc R U . . .
H28B H 1.192808 0.506233 0.353305 0.166 Uiso 1 1 calc R U . . .
H28C H 1.155316 0.437036 0.310311 0.166 Uiso 1 1 calc R U . . .
C29 C 0.65331(18) 0.48133(12) 0.47521(7) 0.0542(5) Uani 1 1 d . . . . .
H29 H 0.708869 0.446335 0.497480 0.065 Uiso 1 1 calc R U . . .
C30 C 0.6299(2) 0.56301(14) 0.49040(8) 0.0643(5) Uani 1 1 d . . . . .
H30 H 0.669150 0.583118 0.522341 0.077 Uiso 1 1 calc R U . . .
C31 C 0.5488(2) 0.61414(13) 0.45830(8) 0.0638(5) Uani 1 1 d . . . . .
H31 H 0.530813 0.669719 0.467998 0.077 Uiso 1 1 calc R U . . .
C32 C 0.49356(19) 0.58300(12) 0.41141(7) 0.0561(5) Uani 1 1 d . . . . .
H32 H 0.437198 0.616951 0.388784 0.067 Uiso 1 1 calc R U . . .
C33 C 0.52253(16) 0.50119(11) 0.39832(6) 0.0432(4) Uani 1 1 d . . . . .
C34 C 0.47493(16) 0.46410(11) 0.34876(6) 0.0457(4) Uani 1 1 d . . . . .
H34 H 0.420360 0.495648 0.324127 0.055 Uiso 1 1 calc R U . . .
C35 C 0.46130(18) 0.35299(12) 0.28868(6) 0.0512(4) Uani 1 1 d . . . . .
H35 H 0.394480 0.389986 0.269498 0.061 Uiso 1 1 calc R U . . .
C36 C 0.40927(17) 0.26433(13) 0.29450(7) 0.0544(5) Uani 1 1 d . . . . .
H36A H 0.337508 0.269069 0.311969 0.065 Uiso 1 1 calc R U . . .
H36B H 0.474894 0.230404 0.315892 0.065 Uiso 1 1 calc R U . . .
C37 C 0.3657(2) 0.21676(16) 0.24491(8) 0.0701(6) Uani 1 1 d . . . . .
C38 C 0.5423(2) 0.30262(16) 0.21029(8) 0.0735(6) Uani 1 1 d . . . . .
C39 C 0.5724(2) 0.34693(13) 0.26165(7) 0.0600(5) Uani 1 1 d . . . . .
H39A H 0.641196 0.315845 0.283226 0.072 Uiso 1 1 calc R U . . .
H39B H 0.603100 0.404687 0.256913 0.072 Uiso 1 1 calc R U . . .
C40 C 0.2414(2) 0.2535(2) 0.21455(10) 0.1073(10) Uani 1 1 d . . . . .
H40A H 0.250108 0.314694 0.210829 0.161 Uiso 1 1 calc R U . . .
H40B H 0.172586 0.241982 0.232241 0.161 Uiso 1 1 calc R U . . .
H40C H 0.223202 0.227116 0.181478 0.161 Uiso 1 1 calc R U . . .
C41 C 0.3468(2) 0.12247(17) 0.25558(10) 0.0909(8) Uani 1 1 d . . . . .
H41A H 0.318433 0.092537 0.224023 0.136 Uiso 1 1 calc R U . . .
H41B H 0.283698 0.116742 0.276747 0.136 Uiso 1 1 calc R U . . .
H41C H 0.426320 0.098204 0.272769 0.136 Uiso 1 1 calc R U . . .
C42 C 0.4698(3) 0.3606(2) 0.16923(9) 0.1159(11) Uani 1 1 d . . . . .
H42A H 0.444928 0.328221 0.138312 0.174 Uiso 1 1 calc R U . . .
H42B H 0.523609 0.407732 0.163326 0.174 Uiso 1 1 calc R U . . .
H42C H 0.394833 0.382567 0.179982 0.174 Uiso 1 1 calc R U . . .
C43 C 0.6681(3) 0.27692(18) 0.19579(10) 0.0967(9) Uani 1 1 d . . . . .
H43A H 0.710579 0.235351 0.219791 0.145 Uiso 1 1 calc R U . . .
H43B H 0.721411 0.326935 0.196155 0.145 Uiso 1 1 calc R U . . .
H43C H 0.652051 0.252176 0.162254 0.145 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 O3 1.998(5) . ?
Co1 O2 2.022(5) . ?
Co1 O1 2.030(5) . ?
Co1 O4 2.060(5) . ?
Co1 N1 2.077(5) . ?
Co1 N2 2.128(5) . ?
Ni1 O3 2.0050(12) . ?
Ni1 O1 2.0231(12) . ?
Ni1 O2 2.0275(13) . ?
Ni1 O4 2.0557(13) . ?
Ni1 N1 2.0825(15) . ?
Ni1 N2 2.1222(15) . ?
O1 C1 1.2827(19) . ?
O2 C2 1.2785(19) . ?
O3 C15 1.278(2) . ?
O4 C16 1.281(2) . ?
O5 N3 1.279(2) . ?
N1 C29 1.329(2) . ?
N1 C33 1.346(2) . ?
N2 C34 1.269(2) . ?
N2 C35 1.471(2) . ?
N3 C37 1.490(3) . ?
N3 C38 1.493(3) . ?
C1 C6 1.438(2) . ?
C1 C2 1.468(2) . ?
C2 C3 1.436(2) . ?
C3 C4 1.363(3) . ?
C3 C7 1.526(3) . ?
C4 C5 1.415(3) . ?
C4 H4 0.9400 . ?
C5 C6 1.365(2) . ?
C5 H5 0.9400 . ?
C6 C11 1.529(2) . ?
C7 C8 1.529(3) . ?
C7 C10 1.530(3) . ?
C7 C9 1.534(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 C12 1.533(3) . ?
C11 C14 1.536(3) . ?
C11 C13 1.537(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C15 C20 1.434(2) . ?
C15 C16 1.462(2) . ?
C16 C17 1.441(2) . ?
C17 C18 1.360(3) . ?
C17 C21 1.525(3) . ?
C18 C19 1.412(3) . ?
C18 H18 0.9400 . ?
C19 C20 1.361(3) . ?
C19 H19 0.9400 . ?
C20 C25 1.528(3) . ?
C21 C22 1.527(3) . ?
C21 C23 1.533(3) . ?
C21 C24 1.536(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C25 C27 1.533(3) . ?
C25 C26 1.534(3) . ?
C25 C28 1.541(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 C30 1.382(3) . ?
C29 H29 0.9400 . ?
C30 C31 1.367(3) . ?
C30 H30 0.9400 . ?
C31 C32 1.382(3) . ?
C31 H31 0.9400 . ?
C32 C33 1.381(2) . ?
C32 H32 0.9400 . ?
C33 C34 1.460(2) . ?
C34 H34 0.9400 . ?
C35 C39 1.516(3) . ?
C35 C36 1.517(3) . ?
C35 H35 0.9900 . ?
C36 C37 1.527(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C37 C41 1.527(4) . ?
C37 C40 1.542(3) . ?
C38 C42 1.528(3) . ?
C38 C39 1.530(3) . ?
C38 C43 1.531(3) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 H41C 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 H43C 0.9700 . ?

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
O3 Co1 O2 94.4(2) . . ?
O3 Co1 O1 170.8(3) . . ?
O2 Co1 O1 80.35(18) . . ?
O3 Co1 O4 79.96(18) . . ?
O2 Co1 O4 88.5(2) . . ?
O1 Co1 O4 92.3(2) . . ?
O3 Co1 N1 89.2(2) . . ?
O2 Co1 N1 92.7(2) . . ?
O1 Co1 N1 98.6(2) . . ?
O4 Co1 N1 169.1(3) . . ?
O3 Co1 N2 93.3(2) . . ?
O2 Co1 N2 168.1(3) . . ?
O1 Co1 N2 93.2(2) . . ?
O4 Co1 N2 101.8(2) . . ?
N1 Co1 N2 78.35(18) . . ?
O3 Ni1 O1 170.80(5) . . ?
O3 Ni1 O2 93.99(5) . . ?
O1 Ni1 O2 80.38(5) . . ?
O3 Ni1 O4 79.91(5) . . ?
O1 Ni1 O4 92.60(5) . . ?
O2 Ni1 O4 88.47(5) . . ?
O3 Ni1 N1 88.83(5) . . ?
O1 Ni1 N1 98.61(5) . . ?
O2 Ni1 N1 92.38(6) . . ?
O4 Ni1 N1 168.74(5) . . ?
O3 Ni1 N2 93.26(5) . . ?
O1 Ni1 N2 93.53(5) . . ?
O2 Ni1 N2 168.10(5) . . ?
O4 Ni1 N2 102.09(5) . . ?
N1 Ni1 N2 78.34(6) . . ?
C1 O1 Ni1 112.86(10) . . ?
C1 O1 Co1 112.69(18) . . ?
C2 O2 Co1 113.05(17) . . ?
C2 O2 Ni1 112.81(11) . . ?
C15 O3 Co1 113.84(18) . . ?
C15 O3 Ni1 113.71(11) . . ?
C16 O4 Ni1 112.00(11) . . ?
C16 O4 Co1 111.76(17) . . ?
C29 N1 C33 118.41(15) . . ?
C29 N1 Co1 127.11(19) . . ?
C33 N1 Co1 114.25(18) . . ?
C29 N1 Ni1 127.31(13) . . ?
C33 N1 Ni1 114.07(11) . . ?
C34 N2 C35 119.13(15) . . ?
C34 N2 Ni1 113.06(12) . . ?
C35 N2 Ni1 127.74(11) . . ?
C34 N2 Co1 112.86(18) . . ?
C35 N2 Co1 127.93(17) . . ?
O5 N3 C37 115.8(2) . . ?
O5 N3 C38 116.46(18) . . ?
C37 N3 C38 124.35(17) . . ?
O1 C1 C6 123.29(15) . . ?
O1 C1 C2 116.51(14) . . ?
C6 C1 C2 120.20(15) . . ?
O2 C2 C3 122.47(15) . . ?
O2 C2 C1 116.65(15) . . ?
C3 C2 C1 120.88(15) . . ?
C4 C3 C2 115.59(16) . . ?
C4 C3 C7 123.77(17) . . ?
C2 C3 C7 120.62(16) . . ?
C3 C4 C5 123.79(17) . . ?
C3 C4 H4 118.1 . . ?
C5 C4 H4 118.1 . . ?
C6 C5 C4 123.59(17) . . ?
C6 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
C5 C6 C1 115.90(16) . . ?
C5 C6 C11 123.31(16) . . ?
C1 C6 C11 120.78(15) . . ?
C3 C7 C8 109.60(17) . . ?
C3 C7 C10 111.83(17) . . ?
C8 C7 C10 107.59(18) . . ?
C3 C7 C9 109.82(16) . . ?
C8 C7 C9 110.1(2) . . ?
C10 C7 C9 107.85(19) . . ?
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 C12 111.82(16) . . ?
C6 C11 C14 110.45(15) . . ?
C12 C11 C14 107.69(15) . . ?
C6 C11 C13 108.89(14) . . ?
C12 C11 C13 108.25(16) . . ?
C14 C11 C13 109.70(17) . . ?
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 . . ?
O3 C15 C20 122.32(16) . . ?
O3 C15 C16 116.78(15) . . ?
C20 C15 C16 120.90(16) . . ?
O4 C16 C17 123.37(16) . . ?
O4 C16 C15 116.41(15) . . ?
C17 C16 C15 120.21(16) . . ?
C18 C17 C16 115.80(18) . . ?
C18 C17 C21 123.40(18) . . ?
C16 C17 C21 120.80(18) . . ?
C17 C18 C19 123.64(19) . . ?
C17 C18 H18 118.2 . . ?
C19 C18 H18 118.2 . . ?
C20 C19 C18 123.85(19) . . ?
C20 C19 H19 118.1 . . ?
C18 C19 H19 118.1 . . ?
C19 C20 C15 115.53(18) . . ?
C19 C20 C25 125.05(18) . . ?
C15 C20 C25 119.40(17) . . ?
C17 C21 C22 109.75(18) . . ?
C17 C21 C23 109.92(17) . . ?
C22 C21 C23 110.0(2) . . ?
C17 C21 C24 111.6(2) . . ?
C22 C21 C24 107.65(19) . . ?
C23 C21 C24 107.89(19) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 C27 109.01(18) . . ?
C20 C25 C26 110.12(18) . . ?
C27 C25 C26 110.7(2) . . ?
C20 C25 C28 110.8(2) . . ?
C27 C25 C28 108.1(2) . . ?
C26 C25 C28 108.04(19) . . ?
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 . . ?
N1 C29 C30 122.59(19) . . ?
N1 C29 H29 118.7 . . ?
C30 C29 H29 118.7 . . ?
C31 C30 C29 119.03(19) . . ?
C31 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
C30 C31 C32 119.09(18) . . ?
C30 C31 H31 120.5 . . ?
C32 C31 H31 120.5 . . ?
C33 C32 C31 118.91(19) . . ?
C33 C32 H32 120.5 . . ?
C31 C32 H32 120.5 . . ?
N1 C33 C32 121.94(17) . . ?
N1 C33 C34 114.87(15) . . ?
C32 C33 C34 123.17(16) . . ?
N2 C34 C33 119.62(16) . . ?
N2 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
N2 C35 C39 108.01(15) . . ?
N2 C35 C36 108.83(14) . . ?
C39 C35 C36 109.38(16) . . ?
N2 C35 H35 110.2 . . ?
C39 C35 H35 110.2 . . ?
C36 C35 H35 110.2 . . ?
C35 C36 C37 114.51(17) . . ?
C35 C36 H36A 108.6 . . ?
C37 C36 H36A 108.6 . . ?
C35 C36 H36B 108.6 . . ?
C37 C36 H36B 108.6 . . ?
H36A C36 H36B 107.6 . . ?
N3 C37 C41 107.97(19) . . ?
N3 C37 C36 107.85(17) . . ?
C41 C37 C36 109.70(19) . . ?
N3 C37 C40 109.9(2) . . ?
C41 C37 C40 109.2(2) . . ?
C36 C37 C40 112.05(19) . . ?
N3 C38 C42 110.3(2) . . ?
N3 C38 C39 109.11(16) . . ?
C42 C38 C39 112.3(2) . . ?
N3 C38 C43 108.3(2) . . ?
C42 C38 C43 109.0(2) . . ?
C39 C38 C43 107.8(2) . . ?
C35 C39 C38 114.42(18) . . ?
C35 C39 H39A 108.7 . . ?
C38 C39 H39A 108.7 . . ?
C35 C39 H39B 108.7 . . ?
C38 C39 H39B 108.7 . . ?
H39A C39 H39B 107.6 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

_refine_diff_density_max         0.264
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.033

####################################################################### 
# 
# 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_conisq2iptempo_200K
_database_code_depnum_ccdc_archive 'CCDC 2332831'
loop_
_audit_author_name
_audit_author_address
'Roman Rumyantcev'
;G A Razuvaev Institute of Organometallic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2024-02-14 deposited with the CCDC.	2024-04-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H62 Co0.20 N3 Ni0.80 O5'
_chemical_formula_weight         759.71

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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   10.7388(2)
_cell_length_b                   15.6003(2)
_cell_length_c                   26.9877(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.788(2)
_cell_angle_gamma                90
_cell_volume                     4441.30(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    18822
_cell_measurement_theta_min      3.3860
_cell_measurement_theta_max      27.5750

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_F_000             1635
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.280
_exptl_absorpt_coefficient_mu    0.469
_shelx_estimated_absorpt_T_min   0.803
_shelx_estimated_absorpt_T_max   0.880
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.524
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.761
_oxdiff_exptl_absorpt_empirical_full_max 1.487
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0704
_diffrn_reflns_number            60523
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_av_R_equivalents  0.0354
_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         2.984
_diffrn_reflns_theta_max         26.021
_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             8752
_reflns_number_gt                7274
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    SHELXT-2014/5
_computing_structure_refinement  SHELXL-2019/3
_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)+(0.0349P)²+1.2761P] 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         8752
_refine_ls_number_parameters     494
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.0815
_refine_ls_wR_factor_gt          0.0760
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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
Co1 Co 0.6356(4) 0.3323(3) 0.39997(18) 0.1084(18) Uani 0.2 1 d . . P A 1
Ni1 Ni 0.63514(4) 0.33224(3) 0.39979(2) 0.02459(8) Uani 0.8 1 d . . P A 2
O1 O 0.49711(10) 0.26396(7) 0.42315(4) 0.0388(3) Uani 1 1 d . . . . .
O2 O 0.73333(10) 0.28914(7) 0.46638(4) 0.0428(3) Uani 1 1 d . . . . .
O3 O 0.78790(10) 0.38329(6) 0.37859(4) 0.0392(3) Uani 1 1 d . . . . .
O4 O 0.69894(10) 0.22751(7) 0.36579(4) 0.0441(3) Uani 1 1 d . . . . .
O5 O 0.46718(19) 0.16617(12) 0.18032(7) 0.1017(6) Uani 1 1 d . . . . .
N1 N 0.60085(12) 0.44992(8) 0.43059(5) 0.0358(3) Uani 1 1 d . . . . .
N2 N 0.50837(12) 0.38912(8) 0.33926(5) 0.0366(3) Uani 1 1 d . . . . .
N3 N 0.46970(16) 0.22225(11) 0.21512(6) 0.0619(4) Uani 1 1 d . . . . .
C1 C 0.53790(14) 0.22043(9) 0.46331(6) 0.0342(3) Uani 1 1 d . . . . .
C2 C 0.67056(14) 0.23476(9) 0.48758(6) 0.0358(3) Uani 1 1 d . . . . .
C3 C 0.72471(15) 0.19051(10) 0.53319(6) 0.0387(4) Uani 1 1 d . . . . .
C4 C 0.64431(17) 0.13772(11) 0.55252(6) 0.0447(4) Uani 1 1 d . . . . .
H4 H 0.675866 0.108942 0.583330 0.054 Uiso 1 1 calc R U . . .
C5 C 0.51652(16) 0.12347(10) 0.52921(6) 0.0434(4) Uani 1 1 d . . . . .
H5 H 0.467284 0.085337 0.545108 0.052 Uiso 1 1 calc R U . . .
C6 C 0.46007(14) 0.16164(9) 0.48502(6) 0.0365(3) Uani 1 1 d . . . . .
C7 C 0.86473(16) 0.20214(11) 0.55660(7) 0.0479(4) Uani 1 1 d . . . . .
C8 C 0.94671(18) 0.17512(15) 0.51854(8) 0.0682(6) Uani 1 1 d . . . . .
H8A H 0.928636 0.115261 0.508756 0.102 Uiso 1 1 calc R U . . .
H8B H 1.036480 0.181036 0.533925 0.102 Uiso 1 1 calc R U . . .
H8C H 0.927453 0.211788 0.488600 0.102 Uiso 1 1 calc R U . . .
C9 C 0.8907(2) 0.29607(13) 0.57200(9) 0.0702(6) Uani 1 1 d . . . . .
H9A H 0.873358 0.332536 0.541922 0.105 Uiso 1 1 calc R U . . .
H9B H 0.979681 0.302537 0.588421 0.105 Uiso 1 1 calc R U . . .
H9C H 0.835798 0.313138 0.595473 0.105 Uiso 1 1 calc R U . . .
C10 C 0.9036(2) 0.14625(15) 0.60366(8) 0.0676(6) Uani 1 1 d . . . . .
H10A H 0.854045 0.162758 0.629169 0.101 Uiso 1 1 calc R U . . .
H10B H 0.994010 0.154378 0.617241 0.101 Uiso 1 1 calc R U . . .
H10C H 0.887502 0.085872 0.594647 0.101 Uiso 1 1 calc R U . . .
C11 C 0.32347(15) 0.14345(10) 0.45903(7) 0.0423(4) Uani 1 1 d . . . . .
C12 C 0.25903(17) 0.07843(12) 0.48862(8) 0.0553(5) Uani 1 1 d . . . . .
H12A H 0.307074 0.024666 0.491987 0.083 Uiso 1 1 calc R U . . .
H12B H 0.172449 0.067653 0.470570 0.083 Uiso 1 1 calc R U . . .
H12C H 0.256386 0.101429 0.522195 0.083 Uiso 1 1 calc R U . . .
C13 C 0.32393(18) 0.10642(12) 0.40616(7) 0.0541(5) Uani 1 1 d . . . . .
H13A H 0.360203 0.148598 0.385989 0.081 Uiso 1 1 calc R U . . .
H13B H 0.236854 0.093142 0.389609 0.081 Uiso 1 1 calc R U . . .
H13C H 0.375009 0.053968 0.409241 0.081 Uiso 1 1 calc R U . . .
C14 C 0.24431(16) 0.22631(11) 0.45425(8) 0.0533(5) Uani 1 1 d . . . . .
H14A H 0.243305 0.249445 0.487935 0.080 Uiso 1 1 calc R U . . .
H14B H 0.157377 0.213698 0.437249 0.080 Uiso 1 1 calc R U . . .
H14C H 0.281844 0.268553 0.434526 0.080 Uiso 1 1 calc R U . . .
C15 C 0.85805(14) 0.32797(10) 0.36206(6) 0.0364(3) Uani 1 1 d . . . . .
C16 C 0.80879(15) 0.24027(10) 0.35518(6) 0.0387(4) Uani 1 1 d . . . . .
C17 C 0.88204(17) 0.17453(11) 0.33649(7) 0.0467(4) Uani 1 1 d . . . . .
C18 C 0.99393(18) 0.20026(13) 0.32426(8) 0.0586(5) Uani 1 1 d . . . . .
H18 H 1.043103 0.158944 0.310622 0.070 Uiso 1 1 calc R U . . .
C19 C 1.04073(17) 0.28512(13) 0.33079(8) 0.0592(5) Uani 1 1 d . . . . .
H19 H 1.119731 0.297612 0.321389 0.071 Uiso 1 1 calc R U . . .
C20 C 0.97856(15) 0.34998(11) 0.34984(7) 0.0448(4) Uani 1 1 d . . . . .
C21 C 0.8351(2) 0.08195(11) 0.33171(7) 0.0574(5) Uani 1 1 d . . . . .
C22 C 0.8212(3) 0.04844(13) 0.38363(9) 0.0771(7) Uani 1 1 d . . . . .
H22A H 0.902538 0.053621 0.406986 0.116 Uiso 1 1 calc R U . . .
H22B H 0.795409 -0.011887 0.380871 0.116 Uiso 1 1 calc R U . . .
H22C H 0.756805 0.082116 0.396325 0.116 Uiso 1 1 calc R U . . .
C23 C 0.7072(2) 0.07737(13) 0.29531(10) 0.0812(7) Uani 1 1 d . . . . .
H23A H 0.645400 0.113528 0.307989 0.122 Uiso 1 1 calc R U . . .
H23B H 0.677092 0.017946 0.292738 0.122 Uiso 1 1 calc R U . . .
H23C H 0.717335 0.097729 0.261943 0.122 Uiso 1 1 calc R U . . .
C24 C 0.9286(3) 0.02302(14) 0.31123(9) 0.0838(7) Uani 1 1 d . . . . .
H24A H 0.937950 0.042574 0.277610 0.126 Uiso 1 1 calc R U . . .
H24B H 0.896285 -0.035867 0.309077 0.126 Uiso 1 1 calc R U . . .
H24C H 1.011239 0.024824 0.333965 0.126 Uiso 1 1 calc R U . . .
C25 C 1.03043(16) 0.44070(12) 0.36011(8) 0.0572(5) Uani 1 1 d . . . . .
C26 C 0.94211(19) 0.50558(14) 0.32847(9) 0.0715(6) Uani 1 1 d . . . . .
H26A H 0.931264 0.490148 0.292715 0.107 Uiso 1 1 calc R U . . .
H26B H 0.979137 0.563052 0.333566 0.107 Uiso 1 1 calc R U . . .
H26C H 0.859466 0.505016 0.338893 0.107 Uiso 1 1 calc R U . . .
C27 C 1.0426(2) 0.46044(13) 0.41642(9) 0.0705(6) Uani 1 1 d . . . . .
H27A H 0.958262 0.460696 0.425347 0.106 Uiso 1 1 calc R U . . .
H27B H 1.082259 0.516745 0.423746 0.106 Uiso 1 1 calc R U . . .
H27C H 1.095144 0.416486 0.436202 0.106 Uiso 1 1 calc R U . . .
C28 C 1.16251(19) 0.44955(16) 0.34632(12) 0.0907(8) Uani 1 1 d . . . . .
H28A H 1.221010 0.408992 0.366362 0.136 Uiso 1 1 calc R U . . .
H28B H 1.193738 0.508129 0.353439 0.136 Uiso 1 1 calc R U . . .
H28C H 1.156919 0.437162 0.310368 0.136 Uiso 1 1 calc R U . . .
C29 C 0.65396(16) 0.48058(11) 0.47565(6) 0.0448(4) Uani 1 1 d . . . . .
H29 H 0.709887 0.444776 0.498064 0.054 Uiso 1 1 calc R U . . .
C30 C 0.63060(18) 0.56289(12) 0.49105(7) 0.0530(5) Uani 1 1 d . . . . .
H30 H 0.670548 0.583192 0.523313 0.064 Uiso 1 1 calc R U . . .
C31 C 0.54909(19) 0.61446(11) 0.45907(7) 0.0530(5) Uani 1 1 d . . . . .
H31 H 0.530797 0.670732 0.469102 0.064 Uiso 1 1 calc R U . . .
C32 C 0.49377(17) 0.58383(10) 0.41210(7) 0.0463(4) Uani 1 1 d . . . . .
H32 H 0.436821 0.618475 0.389351 0.056 Uiso 1 1 calc R U . . .
C33 C 0.52307(14) 0.50157(9) 0.39886(6) 0.0361(3) Uani 1 1 d . . . . .
C34 C 0.47549(15) 0.46457(10) 0.34906(6) 0.0382(4) Uani 1 1 d . . . . .
H34 H 0.420385 0.496743 0.324242 0.046 Uiso 1 1 calc R U . . .
C35 C 0.46191(16) 0.35313(11) 0.28889(6) 0.0432(4) Uani 1 1 d . . . . .
H35 H 0.394322 0.390710 0.269598 0.052 Uiso 1 1 calc R U . . .
C36 C 0.40975(16) 0.26392(11) 0.29474(6) 0.0450(4) Uani 1 1 d . . . . .
H36A H 0.336996 0.268722 0.312321 0.054 Uiso 1 1 calc R U . . .
H36B H 0.475992 0.229520 0.316402 0.054 Uiso 1 1 calc R U . . .
C37 C 0.36652(18) 0.21606(14) 0.24510(7) 0.0583(5) Uani 1 1 d . . . . .
C38 C 0.5435(2) 0.30207(14) 0.21038(7) 0.0614(5) Uani 1 1 d . . . . .
C39 C 0.57334(18) 0.34697(12) 0.26162(7) 0.0505(4) Uani 1 1 d . . . . .
H39A H 0.643059 0.315709 0.283441 0.061 Uiso 1 1 calc R U . . .
H39B H 0.604030 0.405612 0.256647 0.061 Uiso 1 1 calc R U . . .
C40 C 0.2425(2) 0.2527(2) 0.21467(9) 0.0888(8) Uani 1 1 d . . . . .
H40A H 0.250430 0.314990 0.211602 0.133 Uiso 1 1 calc R U . . .
H40B H 0.172374 0.239657 0.232040 0.133 Uiso 1 1 calc R U . . .
H40C H 0.225644 0.226876 0.180979 0.133 Uiso 1 1 calc R U . . .
C41 C 0.3473(2) 0.12139(14) 0.25589(9) 0.0748(7) Uani 1 1 d . . . . .
H41A H 0.317510 0.091069 0.224077 0.112 Uiso 1 1 calc R U . . .
H41B H 0.284136 0.115842 0.277637 0.112 Uiso 1 1 calc R U . . .
H41C H 0.427786 0.096507 0.272891 0.112 Uiso 1 1 calc R U . . .
C42 C 0.4702(3) 0.36003(18) 0.16916(8) 0.0960(9) Uani 1 1 d . . . . .
H42A H 0.445290 0.326979 0.137993 0.144 Uiso 1 1 calc R U . . .
H42B H 0.524157 0.408069 0.163069 0.144 Uiso 1 1 calc R U . . .
H42C H 0.394187 0.382100 0.180035 0.144 Uiso 1 1 calc R U . . .
C43 C 0.6692(2) 0.27641(15) 0.19566(9) 0.0806(7) Uani 1 1 d . . . . .
H43A H 0.712143 0.234003 0.219737 0.121 Uiso 1 1 calc R U . . .
H43B H 0.723114 0.327177 0.196119 0.121 Uiso 1 1 calc R U . . .
H43C H 0.652763 0.251594 0.161703 0.121 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 O3 1.998(5) . ?
Co1 O2 2.015(5) . ?
Co1 O1 2.022(5) . ?
Co1 O4 2.054(5) . ?
Co1 N1 2.075(5) . ?
Co1 N2 2.121(5) . ?
Ni1 O3 2.0010(11) . ?
Ni1 O1 2.0197(11) . ?
Ni1 O2 2.0210(12) . ?
Ni1 O4 2.0533(12) . ?
Ni1 N1 2.0764(13) . ?
Ni1 N2 2.1158(14) . ?
O1 C1 1.2845(18) . ?
O2 C2 1.2826(18) . ?
O3 C15 1.2795(18) . ?
O4 C16 1.2805(19) . ?
O5 N3 1.280(2) . ?
N1 C29 1.332(2) . ?
N1 C33 1.346(2) . ?
N2 C34 1.2708(19) . ?
N2 C35 1.469(2) . ?
N3 C37 1.492(2) . ?
N3 C38 1.494(3) . ?
C1 C6 1.437(2) . ?
C1 C2 1.469(2) . ?
C2 C3 1.436(2) . ?
C3 C4 1.365(2) . ?
C3 C7 1.529(2) . ?
C4 C5 1.416(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.369(2) . ?
C5 H5 0.9500 . ?
C6 C11 1.529(2) . ?
C7 C8 1.532(3) . ?
C7 C10 1.532(3) . ?
C7 C9 1.534(3) . ?
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 C12 1.534(2) . ?
C11 C14 1.539(2) . ?
C11 C13 1.540(2) . ?
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 C20 1.436(2) . ?
C15 C16 1.466(2) . ?
C16 C17 1.440(2) . ?
C17 C18 1.365(3) . ?
C17 C21 1.527(3) . ?
C18 C19 1.415(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.365(2) . ?
C19 H19 0.9500 . ?
C20 C25 1.527(3) . ?
C21 C22 1.529(3) . ?
C21 C23 1.533(3) . ?
C21 C24 1.539(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.532(3) . ?
C25 C26 1.533(3) . ?
C25 C28 1.538(3) . ?
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 1.387(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.370(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.381(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.384(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.464(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.519(2) . ?
C35 C39 1.521(2) . ?
C35 H35 1.0000 . ?
C36 C37 1.528(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C41 1.527(3) . ?
C37 C40 1.538(3) . ?
C38 C39 1.530(3) . ?
C38 C43 1.530(3) . ?
C38 C42 1.532(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 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
O3 Co1 O2 94.1(2) . . ?
O3 Co1 O1 171.3(3) . . ?
O2 Co1 O1 80.77(17) . . ?
O3 Co1 O4 80.20(17) . . ?
O2 Co1 O4 88.45(19) . . ?
O1 Co1 O4 92.54(19) . . ?
O3 Co1 N1 88.89(18) . . ?
O2 Co1 N1 92.5(2) . . ?
O1 Co1 N1 98.35(19) . . ?
O4 Co1 N1 169.1(3) . . ?
O3 Co1 N2 93.10(19) . . ?
O2 Co1 N2 168.3(3) . . ?
O1 Co1 N2 93.12(19) . . ?
O4 Co1 N2 101.8(2) . . ?
N1 Co1 N2 78.45(17) . . ?
O3 Ni1 O1 171.12(5) . . ?
O3 Ni1 O2 93.87(5) . . ?
O1 Ni1 O2 80.69(4) . . ?
O3 Ni1 O4 80.15(4) . . ?
O1 Ni1 O4 92.62(5) . . ?
O2 Ni1 O4 88.31(5) . . ?
O3 Ni1 N1 88.79(5) . . ?
O1 Ni1 N1 98.38(5) . . ?
O2 Ni1 N1 92.31(5) . . ?
O4 Ni1 N1 168.94(5) . . ?
O3 Ni1 N2 93.19(5) . . ?
O1 Ni1 N2 93.35(5) . . ?
O2 Ni1 N2 168.32(5) . . ?
O4 Ni1 N2 102.06(5) . . ?
N1 Ni1 N2 78.55(5) . . ?
C1 O1 Ni1 112.83(9) . . ?
C1 O1 Co1 112.66(16) . . ?
C2 O2 Co1 112.82(16) . . ?
C2 O2 Ni1 112.72(10) . . ?
C15 O3 Co1 113.51(16) . . ?
C15 O3 Ni1 113.51(9) . . ?
C16 O4 Ni1 112.00(10) . . ?
C16 O4 Co1 111.90(16) . . ?
C29 N1 C33 118.33(14) . . ?
C29 N1 Co1 127.09(17) . . ?
C33 N1 Co1 114.36(17) . . ?
C29 N1 Ni1 127.26(11) . . ?
C33 N1 Ni1 114.20(10) . . ?
C34 N2 C35 119.15(14) . . ?
C34 N2 Ni1 113.04(11) . . ?
C35 N2 Ni1 127.74(10) . . ?
C34 N2 Co1 112.98(16) . . ?
C35 N2 Co1 127.80(16) . . ?
O5 N3 C37 115.95(17) . . ?
O5 N3 C38 116.46(16) . . ?
C37 N3 C38 124.04(15) . . ?
O1 C1 C6 123.28(14) . . ?
O1 C1 C2 116.40(13) . . ?
C6 C1 C2 120.31(14) . . ?
O2 C2 C3 122.54(14) . . ?
O2 C2 C1 116.65(14) . . ?
C3 C2 C1 120.80(14) . . ?
C4 C3 C2 115.71(15) . . ?
C4 C3 C7 123.85(15) . . ?
C2 C3 C7 120.42(14) . . ?
C3 C4 C5 123.68(16) . . ?
C3 C4 H4 118.2 . . ?
C5 C4 H4 118.2 . . ?
C6 C5 C4 123.58(15) . . ?
C6 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
C5 C6 C1 115.86(14) . . ?
C5 C6 C11 123.32(14) . . ?
C1 C6 C11 120.82(14) . . ?
C3 C7 C8 109.53(15) . . ?
C3 C7 C10 111.66(16) . . ?
C8 C7 C10 107.32(16) . . ?
C3 C7 C9 109.90(14) . . ?
C8 C7 C9 110.24(18) . . ?
C10 C7 C9 108.15(17) . . ?
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 C12 111.80(15) . . ?
C6 C11 C14 110.48(13) . . ?
C12 C11 C14 107.64(14) . . ?
C6 C11 C13 108.99(13) . . ?
C12 C11 C13 108.32(14) . . ?
C14 C11 C13 109.56(15) . . ?
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 . . ?
O3 C15 C20 122.25(14) . . ?
O3 C15 C16 116.85(13) . . ?
C20 C15 C16 120.90(14) . . ?
O4 C16 C17 123.65(15) . . ?
O4 C16 C15 116.26(13) . . ?
C17 C16 C15 120.08(14) . . ?
C18 C17 C16 116.02(16) . . ?
C18 C17 C21 123.33(16) . . ?
C16 C17 C21 120.65(16) . . ?
C17 C18 C19 123.59(17) . . ?
C17 C18 H18 118.2 . . ?
C19 C18 H18 118.2 . . ?
C20 C19 C18 123.57(17) . . ?
C20 C19 H19 118.2 . . ?
C18 C19 H19 118.2 . . ?
C19 C20 C15 115.77(16) . . ?
C19 C20 C25 124.60(16) . . ?
C15 C20 C25 119.59(15) . . ?
C17 C21 C22 109.46(16) . . ?
C17 C21 C23 109.88(15) . . ?
C22 C21 C23 110.0(2) . . ?
C17 C21 C24 111.58(18) . . ?
C22 C21 C24 107.89(17) . . ?
C23 C21 C24 107.99(18) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 C27 109.06(16) . . ?
C20 C25 C26 110.13(16) . . ?
C27 C25 C26 110.42(18) . . ?
C20 C25 C28 111.15(17) . . ?
C27 C25 C28 108.09(19) . . ?
C26 C25 C28 107.96(17) . . ?
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 . . ?
N1 C29 C30 122.39(17) . . ?
N1 C29 H29 118.8 . . ?
C30 C29 H29 118.8 . . ?
C31 C30 C29 119.02(17) . . ?
C31 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
C30 C31 C32 119.32(16) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C31 C32 C33 118.58(17) . . ?
C31 C32 H32 120.7 . . ?
C33 C32 H32 120.7 . . ?
N1 C33 C32 122.33(15) . . ?
N1 C33 C34 114.60(13) . . ?
C32 C33 C34 123.05(15) . . ?
N2 C34 C33 119.57(14) . . ?
N2 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
N2 C35 C36 108.78(13) . . ?
N2 C35 C39 108.07(14) . . ?
C36 C35 C39 109.34(14) . . ?
N2 C35 H35 110.2 . . ?
C36 C35 H35 110.2 . . ?
C39 C35 H35 110.2 . . ?
C35 C36 C37 114.45(15) . . ?
C35 C36 H36A 108.6 . . ?
C37 C36 H36A 108.6 . . ?
C35 C36 H36B 108.6 . . ?
C37 C36 H36B 108.6 . . ?
H36A C36 H36B 107.6 . . ?
N3 C37 C41 107.87(17) . . ?
N3 C37 C36 108.00(15) . . ?
C41 C37 C36 109.58(17) . . ?
N3 C37 C40 110.07(18) . . ?
C41 C37 C40 109.08(19) . . ?
C36 C37 C40 112.15(17) . . ?
N3 C38 C39 109.21(15) . . ?
N3 C38 C43 108.17(17) . . ?
C39 C38 C43 107.99(18) . . ?
N3 C38 C42 110.2(2) . . ?
C39 C38 C42 112.24(17) . . ?
C43 C38 C42 108.92(18) . . ?
C35 C39 C38 114.56(16) . . ?
C35 C39 H39A 108.6 . . ?
C38 C39 H39A 108.6 . . ?
C35 C39 H39B 108.6 . . ?
C38 C39 H39B 108.6 . . ?
H39A C39 H39B 107.6 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

_refine_diff_density_max         0.272
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.034

####################################################################### 
# 
# 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_conisq2iptempo_150K
_database_code_depnum_ccdc_archive 'CCDC 2332832'
loop_
_audit_author_name
_audit_author_address
'Roman Rumyantcev'
;G A Razuvaev Institute of Organometallic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2024-02-14 deposited with the CCDC.	2024-04-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H62 Co0.20 N3 Ni0.80 O5'
_chemical_formula_weight         759.71

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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   10.7123(2)
_cell_length_b                   15.4635(2)
_cell_length_c                   26.9889(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.441(2)
_cell_angle_gamma                90
_cell_volume                     4396.68(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    17368
_cell_measurement_theta_min      3.3900
_cell_measurement_theta_max      28.6000

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_F_000             1635
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.280
_exptl_absorpt_coefficient_mu    0.474
_shelx_estimated_absorpt_T_min   0.801
_shelx_estimated_absorpt_T_max   0.879
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.517
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.803
_oxdiff_exptl_absorpt_empirical_full_max 1.292
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0704
_diffrn_reflns_number            56588
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_av_R_equivalents  0.0361
_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         2.984
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8652
_reflns_number_gt                7393
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    SHELXT-2014/5
_computing_structure_refinement  SHELXL-2019/3
_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)+(0.0299P)²+1.4549P] 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         8652
_refine_ls_number_parameters     494
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0314
_refine_ls_wR_factor_ref         0.0749
_refine_ls_wR_factor_gt          0.0711
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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 0.6363(4) 0.3318(3) 0.39960(17) 0.0972(16) Uani 0.2 1 d . . P A 1
Ni1 Ni 0.63619(4) 0.33203(3) 0.39923(2) 0.01780(8) Uani 0.8 1 d . . P A 2
O1 O 0.49779(9) 0.26436(7) 0.42225(4) 0.0326(2) Uani 1 1 d . . . . .
O2 O 0.73468(9) 0.28829(7) 0.46472(4) 0.0348(2) Uani 1 1 d . . . . .
O3 O 0.78807(9) 0.38390(6) 0.37835(4) 0.0318(2) Uani 1 1 d . . . . .
O4 O 0.69854(10) 0.22709(6) 0.36526(4) 0.0366(3) Uani 1 1 d . . . . .
O5 O 0.47121(16) 0.16367(10) 0.18091(6) 0.0760(5) Uani 1 1 d . . . . .
N1 N 0.60175(11) 0.44897(7) 0.43066(4) 0.0278(3) Uani 1 1 d . . . . .
N2 N 0.51095(11) 0.38920(8) 0.33947(4) 0.0287(3) Uani 1 1 d . . . . .
N3 N 0.47289(14) 0.22067(10) 0.21544(5) 0.0476(4) Uani 1 1 d . . . . .
C1 C 0.53820(13) 0.22035(9) 0.46246(5) 0.0280(3) Uani 1 1 d . . . . .
C2 C 0.67096(13) 0.23417(9) 0.48651(6) 0.0286(3) Uani 1 1 d . . . . .
C3 C 0.72447(14) 0.19022(9) 0.53215(6) 0.0319(3) Uani 1 1 d . . . . .
C4 C 0.64337(15) 0.13770(10) 0.55217(6) 0.0357(3) Uani 1 1 d . . . . .
H4 H 0.674410 0.109282 0.583157 0.043 Uiso 1 1 calc R U . . .
C5 C 0.51521(15) 0.12369(10) 0.52885(6) 0.0348(3) Uani 1 1 d . . . . .
H5 H 0.465164 0.085835 0.544923 0.042 Uiso 1 1 calc R U . . .
C6 C 0.45980(14) 0.16162(9) 0.48456(6) 0.0300(3) Uani 1 1 d . . . . .
C7 C 0.86492(15) 0.20111(11) 0.55510(6) 0.0383(4) Uani 1 1 d . . . . .
C8 C 0.94645(16) 0.17245(13) 0.51691(7) 0.0519(5) Uani 1 1 d . . . . .
H8A H 0.929377 0.111504 0.508288 0.078 Uiso 1 1 calc R U . . .
H8B H 1.036426 0.179678 0.531617 0.078 Uiso 1 1 calc R U . . .
H8C H 0.925686 0.207841 0.486408 0.078 Uiso 1 1 calc R U . . .
C9 C 0.89272(18) 0.29606(12) 0.56965(8) 0.0554(5) Uani 1 1 d . . . . .
H9A H 0.876224 0.332129 0.539313 0.083 Uiso 1 1 calc R U . . .
H9B H 0.981831 0.302073 0.585898 0.083 Uiso 1 1 calc R U . . .
H9C H 0.837856 0.314587 0.593040 0.083 Uiso 1 1 calc R U . . .
C10 C 0.90288(18) 0.14590(13) 0.60242(7) 0.0529(5) Uani 1 1 d . . . . .
H10A H 0.853131 0.163503 0.627820 0.079 Uiso 1 1 calc R U . . .
H10B H 0.993429 0.153965 0.615843 0.079 Uiso 1 1 calc R U . . .
H10C H 0.886394 0.084844 0.593932 0.079 Uiso 1 1 calc R U . . .
C11 C 0.32287(14) 0.14337(10) 0.45853(6) 0.0341(3) Uani 1 1 d . . . . .
C12 C 0.25787(16) 0.07816(11) 0.48829(7) 0.0431(4) Uani 1 1 d . . . . .
H12A H 0.306001 0.023925 0.491843 0.065 Uiso 1 1 calc R U . . .
H12B H 0.171360 0.067154 0.470307 0.065 Uiso 1 1 calc R U . . .
H12C H 0.254705 0.101710 0.521751 0.065 Uiso 1 1 calc R U . . .
C13 C 0.32371(16) 0.10578(11) 0.40582(6) 0.0430(4) Uani 1 1 d . . . . .
H13A H 0.360556 0.148098 0.385590 0.064 Uiso 1 1 calc R U . . .
H13B H 0.236558 0.092568 0.389359 0.064 Uiso 1 1 calc R U . . .
H13C H 0.374548 0.052710 0.408939 0.064 Uiso 1 1 calc R U . . .
C14 C 0.24401(15) 0.22705(10) 0.45361(7) 0.0414(4) Uani 1 1 d . . . . .
H14A H 0.243302 0.250916 0.487198 0.062 Uiso 1 1 calc R U . . .
H14B H 0.156851 0.214314 0.436963 0.062 Uiso 1 1 calc R U . . .
H14C H 0.281627 0.269235 0.433545 0.062 Uiso 1 1 calc R U . . .
C15 C 0.85894(14) 0.32803(9) 0.36177(5) 0.0295(3) Uani 1 1 d . . . . .
C16 C 0.80951(14) 0.23969(9) 0.35479(6) 0.0316(3) Uani 1 1 d . . . . .
C17 C 0.88286(16) 0.17353(10) 0.33602(6) 0.0388(4) Uani 1 1 d . . . . .
C18 C 0.99550(17) 0.19904(12) 0.32393(7) 0.0478(4) Uani 1 1 d . . . . .
H18 H 1.044948 0.157280 0.310346 0.057 Uiso 1 1 calc R U . . .
C19 C 1.04246(16) 0.28472(12) 0.33064(7) 0.0481(4) Uani 1 1 d . . . . .
H19 H 1.121783 0.297419 0.321263 0.058 Uiso 1 1 calc R U . . .
C20 C 0.97984(14) 0.34997(10) 0.34984(6) 0.0364(4) Uani 1 1 d . . . . .
C21 C 0.83561(18) 0.07986(11) 0.33119(7) 0.0477(4) Uani 1 1 d . . . . .
C22 C 0.8206(2) 0.04630(12) 0.38310(8) 0.0625(6) Uani 1 1 d . . . . .
H22A H 0.902020 0.050775 0.406339 0.094 Uiso 1 1 calc R U . . .
H22B H 0.793516 -0.014310 0.380326 0.094 Uiso 1 1 calc R U . . .
H22C H 0.756705 0.080931 0.395892 0.094 Uiso 1 1 calc R U . . .
C23 C 0.7080(2) 0.07556(12) 0.29470(8) 0.0654(6) Uani 1 1 d . . . . .
H23A H 0.645870 0.111936 0.307404 0.098 Uiso 1 1 calc R U . . .
H23B H 0.677832 0.015635 0.291929 0.098 Uiso 1 1 calc R U . . .
H23C H 0.718965 0.096378 0.261451 0.098 Uiso 1 1 calc R U . . .
C24 C 0.9290(2) 0.02059(13) 0.31063(8) 0.0680(6) Uani 1 1 d . . . . .
H24A H 0.938676 0.040389 0.277036 0.102 Uiso 1 1 calc R U . . .
H24B H 0.896497 -0.038780 0.308461 0.102 Uiso 1 1 calc R U . . .
H24C H 1.011611 0.022291 0.333252 0.102 Uiso 1 1 calc R U . . .
C25 C 1.03227(15) 0.44128(11) 0.36061(7) 0.0447(4) Uani 1 1 d . . . . .
C26 C 0.94460(17) 0.50770(12) 0.32940(8) 0.0546(5) Uani 1 1 d . . . . .
H26A H 0.935035 0.493276 0.293550 0.082 Uiso 1 1 calc R U . . .
H26B H 0.981586 0.565581 0.335233 0.082 Uiso 1 1 calc R U . . .
H26C H 0.861232 0.506604 0.339503 0.082 Uiso 1 1 calc R U . . .
C27 C 1.04381(18) 0.46034(12) 0.41700(7) 0.0538(5) Uani 1 1 d . . . . .
H27A H 0.959106 0.460751 0.425912 0.081 Uiso 1 1 calc R U . . .
H27B H 1.083951 0.516916 0.424615 0.081 Uiso 1 1 calc R U . . .
H27C H 1.095747 0.415554 0.436509 0.081 Uiso 1 1 calc R U . . .
C28 C 1.16486(17) 0.45031(14) 0.34687(10) 0.0696(6) Uani 1 1 d . . . . .
H28A H 1.223034 0.409023 0.366650 0.104 Uiso 1 1 calc R U . . .
H28B H 1.196314 0.509261 0.354300 0.104 Uiso 1 1 calc R U . . .
H28C H 1.159721 0.438385 0.310889 0.104 Uiso 1 1 calc R U . . .
C29 C 0.65496(14) 0.47911(10) 0.47581(6) 0.0347(3) Uani 1 1 d . . . . .
H29 H 0.710928 0.442611 0.497840 0.042 Uiso 1 1 calc R U . . .
C30 C 0.63170(16) 0.56173(11) 0.49181(6) 0.0407(4) Uani 1 1 d . . . . .
H30 H 0.671571 0.581516 0.524144 0.049 Uiso 1 1 calc R U . . .
C31 C 0.55019(16) 0.61464(10) 0.46026(6) 0.0410(4) Uani 1 1 d . . . . .
H31 H 0.532175 0.671294 0.470619 0.049 Uiso 1 1 calc R U . . .
C32 C 0.49474(15) 0.58425(10) 0.41323(6) 0.0362(4) Uani 1 1 d . . . . .
H32 H 0.437473 0.619483 0.390898 0.043 Uiso 1 1 calc R U . . .
C33 C 0.52403(13) 0.50172(9) 0.39924(5) 0.0286(3) Uani 1 1 d . . . . .
C34 C 0.47709(14) 0.46515(9) 0.34939(5) 0.0298(3) Uani 1 1 d . . . . .
H34 H 0.422003 0.497702 0.324723 0.036 Uiso 1 1 calc R U . . .
C35 C 0.46470(15) 0.35287(10) 0.28908(5) 0.0339(3) Uani 1 1 d . . . . .
H35 H 0.397316 0.390897 0.269869 0.041 Uiso 1 1 calc R U . . .
C36 C 0.41181(14) 0.26298(10) 0.29509(6) 0.0347(3) Uani 1 1 d . . . . .
H36A H 0.338653 0.268060 0.312665 0.042 Uiso 1 1 calc R U . . .
H36B H 0.477715 0.228094 0.316689 0.042 Uiso 1 1 calc R U . . .
C37 C 0.36901(16) 0.21509(12) 0.24539(6) 0.0452(4) Uani 1 1 d . . . . .
C38 C 0.54726(19) 0.30106(12) 0.21060(6) 0.0476(4) Uani 1 1 d . . . . .
C39 C 0.57660(17) 0.34647(10) 0.26171(6) 0.0399(4) Uani 1 1 d . . . . .
H39A H 0.646223 0.314959 0.283486 0.048 Uiso 1 1 calc R U . . .
H39B H 0.607464 0.405596 0.256664 0.048 Uiso 1 1 calc R U . . .
C40 C 0.24544(19) 0.25199(17) 0.21493(8) 0.0683(6) Uani 1 1 d . . . . .
H40A H 0.253857 0.314705 0.211473 0.102 Uiso 1 1 calc R U . . .
H40B H 0.174936 0.239488 0.232437 0.102 Uiso 1 1 calc R U . . .
H40C H 0.228690 0.225317 0.181442 0.102 Uiso 1 1 calc R U . . .
C41 C 0.34844(19) 0.11957(12) 0.25619(8) 0.0576(5) Uani 1 1 d . . . . .
H41A H 0.318267 0.089129 0.224430 0.086 Uiso 1 1 calc R U . . .
H41B H 0.285134 0.114376 0.278078 0.086 Uiso 1 1 calc R U . . .
H41C H 0.428728 0.093988 0.272985 0.086 Uiso 1 1 calc R U . . .
C42 C 0.4736(3) 0.35901(15) 0.16920(7) 0.0742(7) Uani 1 1 d . . . . .
H42A H 0.447620 0.324992 0.138417 0.111 Uiso 1 1 calc R U . . .
H42B H 0.527943 0.406902 0.162374 0.111 Uiso 1 1 calc R U . . .
H42C H 0.398119 0.382137 0.180361 0.111 Uiso 1 1 calc R U . . .
C43 C 0.6729(2) 0.27498(13) 0.19579(8) 0.0625(6) Uani 1 1 d . . . . .
H43A H 0.715481 0.232004 0.219744 0.094 Uiso 1 1 calc R U . . .
H43B H 0.727288 0.326062 0.196294 0.094 Uiso 1 1 calc R U . . .
H43C H 0.656721 0.250112 0.161830 0.094 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 O3 1.990(4) . ?
Co1 O2 1.996(5) . ?
Co1 O1 1.998(4) . ?
Co1 O4 2.038(4) . ?
Co1 N1 2.057(4) . ?
Co1 N2 2.106(5) . ?
Ni1 O3 1.9849(10) . ?
Ni1 O1 2.0032(11) . ?
Ni1 O2 2.0047(11) . ?
Ni1 O4 2.0352(11) . ?
Ni1 N1 2.0590(12) . ?
Ni1 N2 2.0973(13) . ?
O1 C1 1.2878(17) . ?
O2 C2 1.2875(17) . ?
O3 C15 1.2830(17) . ?
O4 C16 1.2856(18) . ?
O5 N3 1.2803(18) . ?
N1 C29 1.3322(19) . ?
N1 C33 1.3497(18) . ?
N2 C34 1.2719(18) . ?
N2 C35 1.4719(19) . ?
N3 C37 1.492(2) . ?
N3 C38 1.495(2) . ?
C1 C6 1.438(2) . ?
C1 C2 1.468(2) . ?
C2 C3 1.432(2) . ?
C3 C4 1.370(2) . ?
C3 C7 1.529(2) . ?
C4 C5 1.419(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.367(2) . ?
C5 H5 0.9500 . ?
C6 C11 1.533(2) . ?
C7 C10 1.529(2) . ?
C7 C8 1.532(2) . ?
C7 C9 1.535(2) . ?
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 C12 1.533(2) . ?
C11 C14 1.538(2) . ?
C11 C13 1.538(2) . ?
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 C20 1.431(2) . ?
C15 C16 1.465(2) . ?
C16 C17 1.437(2) . ?
C17 C18 1.364(2) . ?
C17 C21 1.532(2) . ?
C18 C19 1.417(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.365(2) . ?
C19 H19 0.9500 . ?
C20 C25 1.528(2) . ?
C21 C22 1.530(3) . ?
C21 C24 1.533(3) . ?
C21 C23 1.534(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.533(3) . ?
C25 C26 1.536(2) . ?
C25 C28 1.538(2) . ?
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 1.386(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.374(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.383(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.383(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.462(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.521(2) . ?
C35 C39 1.521(2) . ?
C35 H35 1.0000 . ?
C36 C37 1.528(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C41 1.529(3) . ?
C37 C40 1.536(3) . ?
C38 C43 1.526(3) . ?
C38 C39 1.529(2) . ?
C38 C42 1.535(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 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
O3 Co1 O2 93.53(19) . . ?
O3 Co1 O1 172.0(3) . . ?
O2 Co1 O1 81.80(17) . . ?
O3 Co1 O4 80.71(16) . . ?
O2 Co1 O4 88.17(18) . . ?
O1 Co1 O4 92.66(18) . . ?
O3 Co1 N1 88.74(18) . . ?
O2 Co1 N1 92.49(19) . . ?
O1 Co1 N1 97.87(19) . . ?
O4 Co1 N1 169.4(2) . . ?
O3 Co1 N2 92.73(18) . . ?
O2 Co1 N2 169.2(2) . . ?
O1 Co1 N2 92.90(18) . . ?
O4 Co1 N2 101.53(19) . . ?
N1 Co1 N2 78.85(16) . . ?
O3 Ni1 O1 171.84(5) . . ?
O3 Ni1 O2 93.39(4) . . ?
O1 Ni1 O2 81.44(4) . . ?
O3 Ni1 O4 80.88(4) . . ?
O1 Ni1 O4 92.57(4) . . ?
O2 Ni1 O4 87.99(5) . . ?
O3 Ni1 N1 88.82(4) . . ?
O1 Ni1 N1 97.65(5) . . ?
O2 Ni1 N1 92.18(5) . . ?
O4 Ni1 N1 169.69(5) . . ?
O3 Ni1 N2 93.12(5) . . ?
O1 Ni1 N2 93.00(5) . . ?
O2 Ni1 N2 168.92(5) . . ?
O4 Ni1 N2 101.89(5) . . ?
N1 Ni1 N2 79.01(5) . . ?
C1 O1 Co1 112.27(16) . . ?
C1 O1 Ni1 112.51(9) . . ?
C2 O2 Co1 112.49(15) . . ?
C2 O2 Ni1 112.59(9) . . ?
C15 O3 Ni1 113.22(9) . . ?
C15 O3 Co1 113.22(15) . . ?
C16 O4 Ni1 111.72(9) . . ?
C16 O4 Co1 111.80(15) . . ?
C29 N1 C33 118.43(13) . . ?
C29 N1 Co1 127.01(16) . . ?
C33 N1 Co1 114.33(15) . . ?
C29 N1 Ni1 127.24(10) . . ?
C33 N1 Ni1 114.08(9) . . ?
C34 N2 C35 119.07(13) . . ?
C34 N2 Ni1 113.23(10) . . ?
C35 N2 Ni1 127.66(9) . . ?
C34 N2 Co1 113.14(16) . . ?
C35 N2 Co1 127.75(15) . . ?
O5 N3 C37 116.17(15) . . ?
O5 N3 C38 116.51(14) . . ?
C37 N3 C38 123.85(13) . . ?
O1 C1 C6 123.44(13) . . ?
O1 C1 C2 116.52(12) . . ?
C6 C1 C2 120.03(13) . . ?
O2 C2 C3 122.58(13) . . ?
O2 C2 C1 116.36(13) . . ?
C3 C2 C1 121.05(13) . . ?
C4 C3 C2 115.91(14) . . ?
C4 C3 C7 123.60(14) . . ?
C2 C3 C7 120.47(13) . . ?
C3 C4 C5 123.18(15) . . ?
C3 C4 H4 118.4 . . ?
C5 C4 H4 118.4 . . ?
C6 C5 C4 123.65(14) . . ?
C6 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
C5 C6 C1 116.11(14) . . ?
C5 C6 C11 123.34(13) . . ?
C1 C6 C11 120.55(13) . . ?
C10 C7 C3 111.72(14) . . ?
C10 C7 C8 107.62(14) . . ?
C3 C7 C8 109.55(13) . . ?
C10 C7 C9 108.08(15) . . ?
C3 C7 C9 109.88(13) . . ?
C8 C7 C9 109.94(16) . . ?
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 . . ?
C12 C11 C6 111.63(13) . . ?
C12 C11 C14 107.70(12) . . ?
C6 C11 C14 110.46(12) . . ?
C12 C11 C13 108.38(13) . . ?
C6 C11 C13 109.14(12) . . ?
C14 C11 C13 109.47(14) . . ?
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 . . ?
O3 C15 C20 122.40(13) . . ?
O3 C15 C16 116.73(13) . . ?
C20 C15 C16 120.86(13) . . ?
O4 C16 C17 123.78(14) . . ?
O4 C16 C15 116.12(13) . . ?
C17 C16 C15 120.09(14) . . ?
C18 C17 C16 116.25(15) . . ?
C18 C17 C21 123.09(15) . . ?
C16 C17 C21 120.65(15) . . ?
C17 C18 C19 123.29(16) . . ?
C17 C18 H18 118.4 . . ?
C19 C18 H18 118.4 . . ?
C20 C19 C18 123.51(16) . . ?
C20 C19 H19 118.2 . . ?
C18 C19 H19 118.2 . . ?
C19 C20 C15 115.94(15) . . ?
C19 C20 C25 124.50(15) . . ?
C15 C20 C25 119.53(14) . . ?
C22 C21 C17 109.31(14) . . ?
C22 C21 C24 108.21(15) . . ?
C17 C21 C24 111.64(17) . . ?
C22 C21 C23 110.13(18) . . ?
C17 C21 C23 109.73(14) . . ?
C24 C21 C23 107.80(16) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 C27 109.11(14) . . ?
C20 C25 C26 110.27(14) . . ?
C27 C25 C26 110.31(16) . . ?
C20 C25 C28 111.21(15) . . ?
C27 C25 C28 108.07(16) . . ?
C26 C25 C28 107.86(15) . . ?
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 . . ?
N1 C29 C30 122.44(15) . . ?
N1 C29 H29 118.8 . . ?
C30 C29 H29 118.8 . . ?
C31 C30 C29 119.07(15) . . ?
C31 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
C30 C31 C32 119.06(15) . . ?
C30 C31 H31 120.5 . . ?
C32 C31 H31 120.5 . . ?
C31 C32 C33 118.90(15) . . ?
C31 C32 H32 120.5 . . ?
C33 C32 H32 120.5 . . ?
N1 C33 C32 122.05(14) . . ?
N1 C33 C34 114.49(12) . . ?
C32 C33 C34 123.43(14) . . ?
N2 C34 C33 119.16(13) . . ?
N2 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
N2 C35 C36 108.65(12) . . ?
N2 C35 C39 108.09(13) . . ?
C36 C35 C39 109.52(12) . . ?
N2 C35 H35 110.2 . . ?
C36 C35 H35 110.2 . . ?
C39 C35 H35 110.2 . . ?
C35 C36 C37 114.06(13) . . ?
C35 C36 H36A 108.7 . . ?
C37 C36 H36A 108.7 . . ?
C35 C36 H36B 108.7 . . ?
C37 C36 H36B 108.7 . . ?
H36A C36 H36B 107.6 . . ?
N3 C37 C36 108.24(13) . . ?
N3 C37 C41 107.85(14) . . ?
C36 C37 C41 109.36(15) . . ?
N3 C37 C40 110.09(16) . . ?
C36 C37 C40 112.47(15) . . ?
C41 C37 C40 108.71(16) . . ?
N3 C38 C43 108.20(15) . . ?
N3 C38 C39 109.19(13) . . ?
C43 C38 C39 108.11(16) . . ?
N3 C38 C42 109.71(17) . . ?
C43 C38 C42 108.99(16) . . ?
C39 C38 C42 112.54(15) . . ?
C35 C39 C38 114.63(15) . . ?
C35 C39 H39A 108.6 . . ?
C38 C39 H39A 108.6 . . ?
C35 C39 H39B 108.6 . . ?
C38 C39 H39B 108.6 . . ?
H39A C39 H39B 107.6 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

_refine_diff_density_max         0.297
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.036

####################################################################### 
# 
# 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_nicosqnntempo_240
_database_code_depnum_ccdc_archive 'CCDC 2332833'
loop_
_audit_author_name
_audit_author_address
'Roman Rumyantcev'
;G A Razuvaev Institute of Organometallic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2024-02-14 deposited with the CCDC.	2024-04-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H62 Co0.11 N3 Ni0.89 O5'
_chemical_formula_weight         759.69

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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   10.7610(5)
_cell_length_b                   15.6753(6)
_cell_length_c                   27.0721(11)
_cell_angle_alpha                90
_cell_angle_beta                 100.755(4)
_cell_angle_gamma                90
_cell_volume                     4486.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    240(2)
_cell_measurement_reflns_used    10940
_cell_measurement_theta_min      3.3240
_cell_measurement_theta_max      26.8360

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_F_000             1636
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.469
_shelx_estimated_absorpt_T_min   0.835
_shelx_estimated_absorpt_T_max   0.912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.74054
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.851
_oxdiff_exptl_absorpt_empirical_full_max 1.382
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      240(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0704
_diffrn_reflns_number            89592
_diffrn_reflns_av_unetI/netI     0.0676
_diffrn_reflns_av_R_equivalents  0.0835
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         3.005
_diffrn_reflns_theta_max         30.000
_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             13064
_reflns_number_gt                7633
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    SHELXT-2014/5
_computing_structure_refinement  SHELXL-2019/3
_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)+(0.0374P)²] 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         13064
_refine_ls_number_parameters     494
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.0526
_refine_ls_wR_factor_ref         0.1036
_refine_ls_wR_factor_gt          0.0905
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_restrained_S_all      0.987
_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
Co1 Co 0.6363(10) 0.3330(7) 0.4001(4) 0.211(5) Uani 0.1111 1 d . . P A 1
Ni1 Ni 0.63526(3) 0.33244(2) 0.39986(2) 0.03185(7) Uani 0.8889 1 d . . P A 2
O1 O 0.49722(11) 0.26427(8) 0.42332(4) 0.0432(3) Uani 1 1 d . . . . .
O2 O 0.73339(11) 0.28958(8) 0.46659(5) 0.0467(3) Uani 1 1 d . . . . .
O3 O 0.78819(11) 0.38316(8) 0.37859(4) 0.0440(3) Uani 1 1 d . . . . .
O4 O 0.69893(12) 0.22769(8) 0.36599(5) 0.0484(3) Uani 1 1 d . . . . .
O5 O 0.4662(2) 0.16787(14) 0.18005(7) 0.1224(8) Uani 1 1 d . . . . .
N1 N 0.60085(13) 0.45019(9) 0.43042(5) 0.0395(4) Uani 1 1 d . . . . .
N2 N 0.50890(13) 0.38886(10) 0.33908(5) 0.0402(4) Uani 1 1 d . . . . .
N3 N 0.46943(18) 0.22344(14) 0.21496(6) 0.0725(6) Uani 1 1 d . . . . .
C1 C 0.53875(16) 0.22097(11) 0.46357(6) 0.0372(4) Uani 1 1 d . . . . .
C2 C 0.67102(16) 0.23559(11) 0.48791(6) 0.0391(4) Uani 1 1 d . . . . .
C3 C 0.72523(17) 0.19121(12) 0.53327(7) 0.0422(4) Uani 1 1 d . . . . .
C4 C 0.64538(19) 0.13858(13) 0.55229(7) 0.0507(5) Uani 1 1 d . . . . .
H4 H 0.676687 0.109978 0.582577 0.061 Uiso 1 1 calc R U . . .
C5 C 0.51743(19) 0.12428(13) 0.52908(7) 0.0503(5) Uani 1 1 d . . . . .
H5 H 0.468947 0.086671 0.544797 0.060 Uiso 1 1 calc R U . . .
C6 C 0.46091(16) 0.16228(11) 0.48511(6) 0.0403(4) Uani 1 1 d . . . . .
C7 C 0.86482(18) 0.20295(14) 0.55663(7) 0.0532(5) Uani 1 1 d . . . . .
C8 C 0.9467(2) 0.17696(17) 0.51866(9) 0.0809(8) Uani 1 1 d . . . . .
H8A H 0.930633 0.117693 0.509308 0.121 Uiso 1 1 calc R U . . .
H8B H 1.035300 0.184118 0.533612 0.121 Uiso 1 1 calc R U . . .
H8C H 0.926211 0.212596 0.488958 0.121 Uiso 1 1 calc R U . . .
C9 C 0.8900(2) 0.29641(16) 0.57243(10) 0.0834(8) Uani 1 1 d . . . . .
H9A H 0.874506 0.332584 0.542849 0.125 Uiso 1 1 calc R U . . .
H9B H 0.977262 0.302691 0.589377 0.125 Uiso 1 1 calc R U . . .
H9C H 0.834167 0.312989 0.595052 0.125 Uiso 1 1 calc R U . . .
C10 C 0.9036(2) 0.14718(17) 0.60359(8) 0.0793(8) Uani 1 1 d . . . . .
H10A H 0.855544 0.163932 0.628950 0.119 Uiso 1 1 calc R U . . .
H10B H 0.993209 0.154591 0.616709 0.119 Uiso 1 1 calc R U . . .
H10C H 0.886696 0.087783 0.594772 0.119 Uiso 1 1 calc R U . . .
C11 C 0.32489(17) 0.14374(12) 0.45928(7) 0.0477(5) Uani 1 1 d . . . . .
C12 C 0.26022(19) 0.07877(14) 0.48871(8) 0.0646(6) Uani 1 1 d . . . . .
H12A H 0.307799 0.025857 0.492098 0.097 Uiso 1 1 calc R U . . .
H12B H 0.174857 0.068067 0.470795 0.097 Uiso 1 1 calc R U . . .
H12C H 0.257188 0.101377 0.521822 0.097 Uiso 1 1 calc R U . . .
C13 C 0.3255(2) 0.10655(14) 0.40651(7) 0.0639(6) Uani 1 1 d . . . . .
H13A H 0.359516 0.148502 0.386292 0.096 Uiso 1 1 calc R U . . .
H13B H 0.239740 0.092162 0.390503 0.096 Uiso 1 1 calc R U . . .
H13C H 0.377583 0.055632 0.409589 0.096 Uiso 1 1 calc R U . . .
C14 C 0.24517(19) 0.22610(13) 0.45433(8) 0.0625(6) Uani 1 1 d . . . . .
H14A H 0.244338 0.249213 0.487500 0.094 Uiso 1 1 calc R U . . .
H14B H 0.159304 0.213280 0.437742 0.094 Uiso 1 1 calc R U . . .
H14C H 0.281715 0.267608 0.434622 0.094 Uiso 1 1 calc R U . . .
C15 C 0.85795(16) 0.32767(12) 0.36208(6) 0.0407(4) Uani 1 1 d . . . . .
C16 C 0.80886(17) 0.24034(12) 0.35542(6) 0.0420(4) Uani 1 1 d . . . . .
C17 C 0.88168(19) 0.17479(13) 0.33693(7) 0.0507(5) Uani 1 1 d . . . . .
C18 C 0.9936(2) 0.20039(16) 0.32488(8) 0.0665(6) Uani 1 1 d . . . . .
H18 H 1.042460 0.159493 0.311734 0.080 Uiso 1 1 calc R U . . .
C19 C 1.0404(2) 0.28472(16) 0.33102(8) 0.0666(6) Uani 1 1 d . . . . .
H19 H 1.118342 0.296830 0.321653 0.080 Uiso 1 1 calc R U . . .
C20 C 0.97839(17) 0.34952(13) 0.34981(7) 0.0494(5) Uani 1 1 d . . . . .
C21 C 0.8347(2) 0.08266(14) 0.33234(8) 0.0634(6) Uani 1 1 d . . . . .
C22 C 0.8205(3) 0.04924(15) 0.38415(9) 0.0904(8) Uani 1 1 d . . . . .
H22A H 0.900079 0.055755 0.407477 0.136 Uiso 1 1 calc R U . . .
H22B H 0.797235 -0.010608 0.381573 0.136 Uiso 1 1 calc R U . . .
H22C H 0.755154 0.081386 0.396231 0.136 Uiso 1 1 calc R U . . .
C23 C 0.7074(2) 0.07785(16) 0.29580(10) 0.0941(9) Uani 1 1 d . . . . .
H23A H 0.646837 0.114991 0.307491 0.141 Uiso 1 1 calc R U . . .
H23B H 0.676418 0.019617 0.294179 0.141 Uiso 1 1 calc R U . . .
H23C H 0.718495 0.095903 0.262624 0.141 Uiso 1 1 calc R U . . .
C24 C 0.9284(3) 0.02357(16) 0.31238(10) 0.0963(9) Uani 1 1 d . . . . .
H24A H 0.938546 0.042599 0.279267 0.144 Uiso 1 1 calc R U . . .
H24B H 0.896131 -0.034352 0.310237 0.144 Uiso 1 1 calc R U . . .
H24C H 1.009605 0.025244 0.335060 0.144 Uiso 1 1 calc R U . . .
C25 C 1.03000(18) 0.43998(15) 0.35976(9) 0.0649(6) Uani 1 1 d . . . . .
C26 C 0.9411(2) 0.50442(16) 0.32771(10) 0.0855(8) Uani 1 1 d . . . . .
H26A H 0.928989 0.487970 0.292599 0.128 Uiso 1 1 calc R U . . .
H26B H 0.978393 0.560914 0.331864 0.128 Uiso 1 1 calc R U . . .
H26C H 0.860115 0.504898 0.338520 0.128 Uiso 1 1 calc R U . . .
C27 C 1.0425(2) 0.46044(16) 0.41589(9) 0.0853(8) Uani 1 1 d . . . . .
H27A H 0.959353 0.460582 0.424844 0.128 Uiso 1 1 calc R U . . .
H27B H 1.081249 0.516115 0.422765 0.128 Uiso 1 1 calc R U . . .
H27C H 1.094917 0.417561 0.435552 0.128 Uiso 1 1 calc R U . . .
C28 C 1.1619(2) 0.44887(18) 0.34565(12) 0.1105(11) Uani 1 1 d . . . . .
H28A H 1.219773 0.408664 0.365145 0.166 Uiso 1 1 calc R U . . .
H28B H 1.193004 0.506473 0.352820 0.166 Uiso 1 1 calc R U . . .
H28C H 1.155810 0.437044 0.310106 0.166 Uiso 1 1 calc R U . . .
C29 C 0.65294(18) 0.48120(13) 0.47504(7) 0.0504(5) Uani 1 1 d . . . . .
H29 H 0.708071 0.446080 0.497248 0.060 Uiso 1 1 calc R U . . .
C30 C 0.6298(2) 0.56297(14) 0.49041(8) 0.0606(6) Uani 1 1 d . . . . .
H30 H 0.668861 0.582951 0.522284 0.073 Uiso 1 1 calc R U . . .
C31 C 0.5489(2) 0.61424(14) 0.45822(8) 0.0621(6) Uani 1 1 d . . . . .
H31 H 0.530908 0.669838 0.467838 0.075 Uiso 1 1 calc R U . . .
C32 C 0.49421(19) 0.58312(12) 0.41153(7) 0.0527(5) Uani 1 1 d . . . . .
H32 H 0.437946 0.617006 0.388972 0.063 Uiso 1 1 calc R U . . .
C33 C 0.52356(16) 0.50124(12) 0.39846(6) 0.0402(4) Uani 1 1 d . . . . .
C34 C 0.47582(17) 0.46406(12) 0.34884(6) 0.0419(4) Uani 1 1 d . . . . .
H34 H 0.421105 0.495562 0.324374 0.050 Uiso 1 1 calc R U . . .
C35 C 0.46221(18) 0.35310(13) 0.28889(6) 0.0477(5) Uani 1 1 d . . . . .
H35 H 0.395722 0.390352 0.269895 0.057 Uiso 1 1 calc R U . . .
C36 C 0.40965(18) 0.26452(14) 0.29444(7) 0.0522(5) Uani 1 1 d . . . . .
H36A H 0.337638 0.269357 0.311725 0.063 Uiso 1 1 calc R U . . .
H36B H 0.474749 0.230418 0.315830 0.063 Uiso 1 1 calc R U . . .
C37 C 0.3665(2) 0.21696(16) 0.24481(8) 0.0663(6) Uani 1 1 d . . . . .
C38 C 0.5440(2) 0.30266(16) 0.21049(8) 0.0699(7) Uani 1 1 d . . . . .
C39 C 0.5736(2) 0.34701(13) 0.26178(7) 0.0572(6) Uani 1 1 d . . . . .
H39A H 0.642256 0.315969 0.283276 0.069 Uiso 1 1 calc R U . . .
H39B H 0.604216 0.404776 0.257059 0.069 Uiso 1 1 calc R U . . .
C40 C 0.2425(2) 0.2540(2) 0.21473(9) 0.1048(11) Uani 1 1 d . . . . .
H40A H 0.250813 0.315272 0.211704 0.157 Uiso 1 1 calc R U . . .
H40B H 0.173487 0.241371 0.232057 0.157 Uiso 1 1 calc R U . . .
H40C H 0.225187 0.228556 0.181479 0.157 Uiso 1 1 calc R U . . .
C41 C 0.3477(2) 0.12241(17) 0.25548(10) 0.0903(9) Uani 1 1 d . . . . .
H41A H 0.318515 0.092603 0.224061 0.135 Uiso 1 1 calc R U . . .
H41B H 0.285385 0.116660 0.276939 0.135 Uiso 1 1 calc R U . . .
H41C H 0.427374 0.098038 0.272216 0.135 Uiso 1 1 calc R U . . .
C42 C 0.4714(3) 0.3609(2) 0.16948(8) 0.1123(11) Uani 1 1 d . . . . .
H42A H 0.448322 0.328914 0.138436 0.168 Uiso 1 1 calc R U . . .
H42B H 0.524482 0.408739 0.164151 0.168 Uiso 1 1 calc R U . . .
H42C H 0.395454 0.381790 0.179901 0.168 Uiso 1 1 calc R U . . .
C43 C 0.6696(2) 0.27684(18) 0.19610(9) 0.0961(9) Uani 1 1 d . . . . .
H43A H 0.712079 0.235571 0.220167 0.144 Uiso 1 1 calc R U . . .
H43B H 0.722717 0.326873 0.196229 0.144 Uiso 1 1 calc R U . . .
H43C H 0.653689 0.251718 0.162768 0.144 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 O3 1.996(10) . ?
Co1 O2 2.023(11) . ?
Co1 O1 2.037(10) . ?
Co1 O4 2.065(10) . ?
Co1 N1 2.077(10) . ?
Co1 N2 2.128(11) . ?
Ni1 O3 2.0065(12) . ?
Ni1 O1 2.0258(12) . ?
Ni1 O2 2.0293(13) . ?
Ni1 O4 2.0593(13) . ?
Ni1 N1 2.0839(15) . ?
Ni1 N2 2.1221(15) . ?
O1 C1 1.2908(19) . ?
O2 C2 1.2822(19) . ?
O3 C15 1.282(2) . ?
O4 C16 1.283(2) . ?
O5 N3 1.281(2) . ?
N1 C29 1.325(2) . ?
N1 C33 1.346(2) . ?
N2 C34 1.273(2) . ?
N2 C35 1.469(2) . ?
N3 C37 1.491(3) . ?
N3 C38 1.495(3) . ?
C1 C6 1.439(2) . ?
C1 C2 1.470(2) . ?
C2 C3 1.437(2) . ?
C3 C4 1.360(2) . ?
C3 C7 1.528(3) . ?
C4 C5 1.421(3) . ?
C4 H4 0.9400 . ?
C5 C6 1.368(2) . ?
C5 H5 0.9400 . ?
C6 C11 1.528(2) . ?
C7 C8 1.529(3) . ?
C7 C10 1.535(3) . ?
C7 C9 1.536(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 C12 1.537(2) . ?
C11 C14 1.542(3) . ?
C11 C13 1.544(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C15 C20 1.438(2) . ?
C15 C16 1.466(3) . ?
C16 C17 1.437(2) . ?
C17 C18 1.366(3) . ?
C17 C21 1.528(3) . ?
C18 C19 1.413(3) . ?
C18 H18 0.9400 . ?
C19 C20 1.365(3) . ?
C19 H19 0.9400 . ?
C20 C25 1.528(3) . ?
C21 C22 1.532(3) . ?
C21 C23 1.534(3) . ?
C21 C24 1.540(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C25 C27 1.534(3) . ?
C25 C26 1.542(3) . ?
C25 C28 1.544(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 C30 1.384(3) . ?
C29 H29 0.9400 . ?
C30 C31 1.371(3) . ?
C30 H30 0.9400 . ?
C31 C32 1.380(3) . ?
C31 H31 0.9400 . ?
C32 C33 1.384(2) . ?
C32 H32 0.9400 . ?
C33 C34 1.467(2) . ?
C34 H34 0.9400 . ?
C35 C36 1.517(3) . ?
C35 C39 1.521(2) . ?
C35 H35 0.9900 . ?
C36 C37 1.531(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C37 C41 1.531(3) . ?
C37 C40 1.541(3) . ?
C38 C43 1.530(3) . ?
C38 C39 1.532(3) . ?
C38 C42 1.534(3) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 H41C 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 H43C 0.9700 . ?

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
O3 Co1 O2 94.4(5) . . ?
O3 Co1 O1 170.9(6) . . ?
O2 Co1 O1 80.5(4) . . ?
O3 Co1 O4 80.3(4) . . ?
O2 Co1 O4 88.4(4) . . ?
O1 Co1 O4 92.0(4) . . ?
O3 Co1 N1 89.3(4) . . ?
O2 Co1 N1 92.8(4) . . ?
O1 Co1 N1 98.4(4) . . ?
O4 Co1 N1 169.6(6) . . ?
O3 Co1 N2 93.2(4) . . ?
O2 Co1 N2 168.5(6) . . ?
O1 Co1 N2 93.0(4) . . ?
O4 Co1 N2 101.5(5) . . ?
N1 Co1 N2 78.7(4) . . ?
O3 Ni1 O1 171.00(5) . . ?
O3 Ni1 O2 93.92(5) . . ?
O1 Ni1 O2 80.59(5) . . ?
O3 Ni1 O4 80.17(5) . . ?
O1 Ni1 O4 92.48(5) . . ?
O2 Ni1 O4 88.36(5) . . ?
O3 Ni1 N1 88.80(5) . . ?
O1 Ni1 N1 98.50(5) . . ?
O2 Ni1 N1 92.37(5) . . ?
O4 Ni1 N1 168.97(5) . . ?
O3 Ni1 N2 93.07(5) . . ?
O1 Ni1 N2 93.54(5) . . ?
O2 Ni1 N2 168.50(5) . . ?
O4 Ni1 N2 101.85(5) . . ?
N1 Ni1 N2 78.64(6) . . ?
C1 O1 Ni1 112.54(11) . . ?
C1 O1 Co1 112.3(3) . . ?
C2 O2 Co1 113.3(3) . . ?
C2 O2 Ni1 112.95(11) . . ?
C15 O3 Co1 113.5(3) . . ?
C15 O3 Ni1 113.33(11) . . ?
C16 O4 Ni1 111.92(11) . . ?
C16 O4 Co1 111.6(3) . . ?
C29 N1 C33 118.24(16) . . ?
C29 N1 Co1 127.4(3) . . ?
C33 N1 Co1 114.1(3) . . ?
C29 N1 Ni1 127.62(13) . . ?
C33 N1 Ni1 113.93(11) . . ?
C34 N2 C35 118.98(16) . . ?
C34 N2 Ni1 112.86(12) . . ?
C35 N2 Ni1 128.11(12) . . ?
C34 N2 Co1 112.6(3) . . ?
C35 N2 Co1 128.3(3) . . ?
O5 N3 C37 115.62(19) . . ?
O5 N3 C38 116.51(18) . . ?
C37 N3 C38 124.35(18) . . ?
O1 C1 C6 122.83(16) . . ?
O1 C1 C2 116.74(15) . . ?
C6 C1 C2 120.41(16) . . ?
O2 C2 C3 122.75(17) . . ?
O2 C2 C1 116.45(15) . . ?
C3 C2 C1 120.79(16) . . ?
C4 C3 C2 115.65(17) . . ?
C4 C3 C7 123.93(17) . . ?
C2 C3 C7 120.41(16) . . ?
C3 C4 C5 123.85(18) . . ?
C3 C4 H4 118.1 . . ?
C5 C4 H4 118.1 . . ?
C6 C5 C4 123.57(17) . . ?
C6 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
C5 C6 C1 115.66(17) . . ?
C5 C6 C11 123.22(16) . . ?
C1 C6 C11 121.11(16) . . ?
C3 C7 C8 109.57(17) . . ?
C3 C7 C10 111.63(18) . . ?
C8 C7 C10 107.65(18) . . ?
C3 C7 C9 109.81(16) . . ?
C8 C7 C9 110.3(2) . . ?
C10 C7 C9 107.82(19) . . ?
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 C12 112.12(16) . . ?
C6 C11 C14 110.52(16) . . ?
C12 C11 C14 107.54(16) . . ?
C6 C11 C13 109.04(15) . . ?
C12 C11 C13 108.05(16) . . ?
C14 C11 C13 109.51(17) . . ?
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 . . ?
O3 C15 C20 122.03(17) . . ?
O3 C15 C16 117.08(15) . . ?
C20 C15 C16 120.89(16) . . ?
O4 C16 C17 123.52(17) . . ?
O4 C16 C15 116.27(15) . . ?
C17 C16 C15 120.19(17) . . ?
C18 C17 C16 115.82(19) . . ?
C18 C17 C21 123.48(19) . . ?
C16 C17 C21 120.68(18) . . ?
C17 C18 C19 123.9(2) . . ?
C17 C18 H18 118.1 . . ?
C19 C18 H18 118.1 . . ?
C20 C19 C18 123.5(2) . . ?
C20 C19 H19 118.2 . . ?
C18 C19 H19 118.2 . . ?
C19 C20 C15 115.67(19) . . ?
C19 C20 C25 124.71(18) . . ?
C15 C20 C25 119.59(17) . . ?
C17 C21 C22 109.69(18) . . ?
C17 C21 C23 109.95(18) . . ?
C22 C21 C23 110.1(2) . . ?
C17 C21 C24 111.6(2) . . ?
C22 C21 C24 107.42(19) . . ?
C23 C21 C24 107.97(19) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 C27 109.29(18) . . ?
C20 C25 C26 109.98(19) . . ?
C27 C25 C26 110.6(2) . . ?
C20 C25 C28 111.15(19) . . ?
C27 C25 C28 108.1(2) . . ?
C26 C25 C28 107.70(19) . . ?
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 . . ?
N1 C29 C30 123.0(2) . . ?
N1 C29 H29 118.5 . . ?
C30 C29 H29 118.5 . . ?
C31 C30 C29 118.68(19) . . ?
C31 C30 H30 120.7 . . ?
C29 C30 H30 120.7 . . ?
C30 C31 C32 119.1(2) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 H31 120.4 . . ?
C31 C32 C33 118.91(19) . . ?
C31 C32 H32 120.5 . . ?
C33 C32 H32 120.5 . . ?
N1 C33 C32 122.02(17) . . ?
N1 C33 C34 114.92(16) . . ?
C32 C33 C34 123.05(17) . . ?
N2 C34 C33 119.62(17) . . ?
N2 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
N2 C35 C36 109.09(14) . . ?
N2 C35 C39 107.81(15) . . ?
C36 C35 C39 109.41(16) . . ?
N2 C35 H35 110.2 . . ?
C36 C35 H35 110.2 . . ?
C39 C35 H35 110.2 . . ?
C35 C36 C37 114.60(17) . . ?
C35 C36 H36A 108.6 . . ?
C37 C36 H36A 108.6 . . ?
C35 C36 H36B 108.6 . . ?
C37 C36 H36B 108.6 . . ?
H36A C36 H36B 107.6 . . ?
N3 C37 C41 107.81(19) . . ?
N3 C37 C36 107.93(17) . . ?
C41 C37 C36 109.57(19) . . ?
N3 C37 C40 110.2(2) . . ?
C41 C37 C40 109.4(2) . . ?
C36 C37 C40 111.80(19) . . ?
N3 C38 C43 108.3(2) . . ?
N3 C38 C39 109.12(16) . . ?
C43 C38 C39 107.8(2) . . ?
N3 C38 C42 110.1(2) . . ?
C43 C38 C42 109.14(19) . . ?
C39 C38 C42 112.2(2) . . ?
C35 C39 C38 114.59(18) . . ?
C35 C39 H39A 108.6 . . ?
C38 C39 H39A 108.6 . . ?
C35 C39 H39B 108.6 . . ?
C38 C39 H39B 108.6 . . ?
H39A C39 H39B 107.6 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

_refine_diff_density_max         0.230
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.042

####################################################################### 
# 
# 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_nicosqnntempo_200
_database_code_depnum_ccdc_archive 'CCDC 2332834'
loop_
_audit_author_name
_audit_author_address
'Roman Rumyantcev'
;G A Razuvaev Institute of Organometallic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2024-02-14 deposited with the CCDC.	2024-04-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H62 Co0.11 N3 Ni0.89 O5'
_chemical_formula_weight         759.69

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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   10.7426(3)
_cell_length_b                   15.6134(4)
_cell_length_c                   27.0073(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.807(2)
_cell_angle_gamma                90
_cell_volume                     4449.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    12795
_cell_measurement_theta_min      3.3230
_cell_measurement_theta_max      27.3850

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_F_000             1636
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.473
_shelx_estimated_absorpt_T_min   0.833
_shelx_estimated_absorpt_T_max   0.911
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.821
_oxdiff_exptl_absorpt_empirical_full_max 1.266
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0704
_diffrn_reflns_number            86718
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.983
_diffrn_reflns_theta_max         29.999
_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             12948
_reflns_number_gt                9076
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    SHELXT-2014/5
_computing_structure_refinement  SHELXL-2019/3
_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)+(0.0389P)²+0.5693P] 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         12948
_refine_ls_number_parameters     495
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0437
_refine_ls_wR_factor_ref         0.0989
_refine_ls_wR_factor_gt          0.0895
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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 0.6370(8) 0.3323(5) 0.4011(3) 0.158(4) Uani 0.1111 1 d . . P A 1
Ni1 Ni 0.63533(3) 0.33217(2) 0.39977(2) 0.02656(6) Uani 0.8889 1 d . . P A 2
O1 O 0.49704(9) 0.26378(7) 0.42308(4) 0.0364(2) Uani 1 1 d . . . . .
O2 O 0.73365(9) 0.28863(7) 0.46635(4) 0.0398(3) Uani 1 1 d . . . . .
O3 O 0.78839(9) 0.38334(6) 0.37862(4) 0.0370(2) Uani 1 1 d . . . . .
O4 O 0.69917(10) 0.22719(7) 0.36584(4) 0.0410(3) Uani 1 1 d . . . . .
O5 O 0.46750(18) 0.16620(12) 0.18048(6) 0.0987(6) Uani 1 1 d . . . . .
N1 N 0.60088(11) 0.44980(8) 0.43068(5) 0.0333(3) Uani 1 1 d . . . . .
N2 N 0.50897(11) 0.38919(8) 0.33926(4) 0.0340(3) Uani 1 1 d . . . . .
N3 N 0.47020(16) 0.22227(11) 0.21519(6) 0.0589(4) Uani 1 1 d . . . . .
C1 C 0.53779(13) 0.22042(9) 0.46332(5) 0.0316(3) Uani 1 1 d . . . . .
C2 C 0.67070(13) 0.23485(9) 0.48770(6) 0.0330(3) Uani 1 1 d . . . . .
C3 C 0.72470(14) 0.19050(10) 0.53327(6) 0.0364(3) Uani 1 1 d . . . . .
C4 C 0.64432(16) 0.13779(11) 0.55262(6) 0.0426(4) Uani 1 1 d . . . . .
H4 H 0.675853 0.109125 0.583449 0.051 Uiso 1 1 calc R U . . .
C5 C 0.51629(16) 0.12343(10) 0.52924(6) 0.0420(4) Uani 1 1 d . . . . .
H5 H 0.467072 0.085291 0.545105 0.050 Uiso 1 1 calc R U . . .
C6 C 0.45985(14) 0.16164(9) 0.48501(6) 0.0347(3) Uani 1 1 d . . . . .
C7 C 0.86473(16) 0.20192(11) 0.55657(6) 0.0450(4) Uani 1 1 d . . . . .
C8 C 0.94678(17) 0.17471(14) 0.51866(8) 0.0643(6) Uani 1 1 d . . . . .
H8A H 0.929666 0.114606 0.509353 0.096 Uiso 1 1 calc R U . . .
H8B H 1.036482 0.181478 0.533897 0.096 Uiso 1 1 calc R U . . .
H8C H 0.926715 0.210642 0.488460 0.096 Uiso 1 1 calc R U . . .
C9 C 0.89125(19) 0.29589(13) 0.57187(9) 0.0678(6) Uani 1 1 d . . . . .
H9A H 0.874218 0.332219 0.541766 0.102 Uiso 1 1 calc R U . . .
H9B H 0.980158 0.302156 0.588343 0.102 Uiso 1 1 calc R U . . .
H9C H 0.836300 0.313224 0.595251 0.102 Uiso 1 1 calc R U . . .
C10 C 0.9034(2) 0.14636(15) 0.60368(7) 0.0656(6) Uani 1 1 d . . . . .
H10A H 0.854560 0.163532 0.629268 0.098 Uiso 1 1 calc R U . . .
H10B H 0.994000 0.153925 0.617036 0.098 Uiso 1 1 calc R U . . .
H10C H 0.886263 0.086053 0.594870 0.098 Uiso 1 1 calc R U . . .
C11 C 0.32345(15) 0.14335(10) 0.45898(6) 0.0402(4) Uani 1 1 d . . . . .
C12 C 0.25883(17) 0.07821(12) 0.48846(7) 0.0521(5) Uani 1 1 d . . . . .
H12A H 0.307445 0.024727 0.492162 0.078 Uiso 1 1 calc R U . . .
H12B H 0.172679 0.066942 0.470150 0.078 Uiso 1 1 calc R U . . .
H12C H 0.255132 0.101375 0.521875 0.078 Uiso 1 1 calc R U . . .
C13 C 0.32367(17) 0.10635(12) 0.40625(7) 0.0516(4) Uani 1 1 d . . . . .
H13A H 0.361241 0.148050 0.386252 0.077 Uiso 1 1 calc R U . . .
H13B H 0.236443 0.094030 0.389528 0.077 Uiso 1 1 calc R U . . .
H13C H 0.373472 0.053381 0.409368 0.077 Uiso 1 1 calc R U . . .
C14 C 0.24412(16) 0.22642(11) 0.45415(7) 0.0507(4) Uani 1 1 d . . . . .
H14A H 0.243290 0.249651 0.487797 0.076 Uiso 1 1 calc R U . . .
H14B H 0.157162 0.213809 0.437220 0.076 Uiso 1 1 calc R U . . .
H14C H 0.281571 0.268542 0.434365 0.076 Uiso 1 1 calc R U . . .
C15 C 0.85838(13) 0.32795(10) 0.36201(5) 0.0336(3) Uani 1 1 d . . . . .
C16 C 0.80920(14) 0.24027(10) 0.35519(6) 0.0357(3) Uani 1 1 d . . . . .
C17 C 0.88221(16) 0.17448(11) 0.33645(6) 0.0429(4) Uani 1 1 d . . . . .
C18 C 0.99416(18) 0.20031(13) 0.32421(7) 0.0559(5) Uani 1 1 d . . . . .
H18 H 1.043378 0.159035 0.310611 0.067 Uiso 1 1 calc R U . . .
C19 C 1.04089(16) 0.28519(13) 0.33066(7) 0.0559(5) Uani 1 1 d . . . . .
H19 H 1.119688 0.297732 0.321148 0.067 Uiso 1 1 calc R U . . .
C20 C 0.97881(14) 0.35002(11) 0.34984(6) 0.0424(4) Uani 1 1 d . . . . .
C21 C 0.83547(19) 0.08201(11) 0.33169(7) 0.0533(5) Uani 1 1 d . . . . .
C22 C 0.8212(2) 0.04827(13) 0.38346(8) 0.0738(6) Uani 1 1 d . . . . .
H22A H 0.902614 0.052735 0.406803 0.111 Uiso 1 1 calc R U . . .
H22B H 0.794436 -0.011807 0.380499 0.111 Uiso 1 1 calc R U . . .
H22C H 0.757386 0.082265 0.396284 0.111 Uiso 1 1 calc R U . . .
C23 C 0.7077(2) 0.07725(13) 0.29527(9) 0.0783(7) Uani 1 1 d . . . . .
H23A H 0.646117 0.113931 0.307653 0.118 Uiso 1 1 calc R U . . .
H23B H 0.677233 0.017964 0.293080 0.118 Uiso 1 1 calc R U . . .
H23C H 0.718108 0.096827 0.261813 0.118 Uiso 1 1 calc R U . . .
C24 C 0.9286(2) 0.02308(14) 0.31111(9) 0.0793(7) Uani 1 1 d . . . . .
H24A H 0.938194 0.042882 0.277595 0.119 Uiso 1 1 calc R U . . .
H24B H 0.895811 -0.035643 0.308729 0.119 Uiso 1 1 calc R U . . .
H24C H 1.011130 0.024455 0.333884 0.119 Uiso 1 1 calc R U . . .
C25 C 1.03050(16) 0.44071(12) 0.35991(8) 0.0546(5) Uani 1 1 d . . . . .
C26 C 0.94190(18) 0.50590(13) 0.32834(9) 0.0678(6) Uani 1 1 d . . . . .
H26A H 0.930326 0.490370 0.292607 0.102 Uiso 1 1 calc R U . . .
H26B H 0.979341 0.563223 0.333284 0.102 Uiso 1 1 calc R U . . .
H26C H 0.859581 0.505661 0.338994 0.102 Uiso 1 1 calc R U . . .
C27 C 1.04314(19) 0.46065(13) 0.41633(8) 0.0683(6) Uani 1 1 d . . . . .
H27A H 0.958797 0.462055 0.425205 0.102 Uiso 1 1 calc R U . . .
H27B H 1.084288 0.516436 0.423666 0.102 Uiso 1 1 calc R U . . .
H27C H 1.094408 0.416187 0.436112 0.102 Uiso 1 1 calc R U . . .
C28 C 1.16295(19) 0.44978(16) 0.34613(11) 0.0890(8) Uani 1 1 d . . . . .
H28A H 1.221354 0.408973 0.365957 0.133 Uiso 1 1 calc R U . . .
H28B H 1.194301 0.508208 0.353534 0.133 Uiso 1 1 calc R U . . .
H28C H 1.157287 0.437918 0.310143 0.133 Uiso 1 1 calc R U . . .
C29 C 0.65367(15) 0.48042(11) 0.47562(6) 0.0422(4) Uani 1 1 d . . . . .
H29 H 0.709313 0.444556 0.498066 0.051 Uiso 1 1 calc R U . . .
C30 C 0.63070(17) 0.56274(12) 0.49106(7) 0.0499(4) Uani 1 1 d . . . . .
H30 H 0.670754 0.582908 0.523310 0.060 Uiso 1 1 calc R U . . .
C31 C 0.54940(18) 0.61456(11) 0.45911(7) 0.0507(4) Uani 1 1 d . . . . .
H31 H 0.531272 0.670823 0.469117 0.061 Uiso 1 1 calc R U . . .
C32 C 0.49429(17) 0.58385(10) 0.41223(6) 0.0442(4) Uani 1 1 d . . . . .
H32 H 0.437293 0.618473 0.389517 0.053 Uiso 1 1 calc R U . . .
C33 C 0.52346(14) 0.50166(9) 0.39882(5) 0.0336(3) Uani 1 1 d . . . . .
C34 C 0.47574(14) 0.46480(10) 0.34900(6) 0.0359(3) Uani 1 1 d . . . . .
H34 H 0.420588 0.496922 0.324189 0.043 Uiso 1 1 calc R U . . .
C35 C 0.46219(16) 0.35318(11) 0.28892(6) 0.0406(4) Uani 1 1 d . . . . .
H35 H 0.394710 0.390788 0.269638 0.049 Uiso 1 1 calc R U . . .
C36 C 0.40983(15) 0.26384(11) 0.29475(6) 0.0424(4) Uani 1 1 d . . . . .
H36A H 0.337109 0.268625 0.312315 0.051 Uiso 1 1 calc R U . . .
H36B H 0.476021 0.229378 0.316354 0.051 Uiso 1 1 calc R U . . .
C37 C 0.36652(17) 0.21625(13) 0.24498(7) 0.0551(5) Uani 1 1 d . . . . .
C38 C 0.5438(2) 0.30207(13) 0.21046(7) 0.0580(5) Uani 1 1 d . . . . .
C39 C 0.57377(17) 0.34703(11) 0.26176(6) 0.0476(4) Uani 1 1 d . . . . .
H39A H 0.643402 0.315761 0.283591 0.057 Uiso 1 1 calc R U . . .
H39B H 0.604497 0.405609 0.256805 0.057 Uiso 1 1 calc R U . . .
C40 C 0.2425(2) 0.25323(19) 0.21478(8) 0.0847(8) Uani 1 1 d . . . . .
H40A H 0.251201 0.315314 0.211329 0.127 Uiso 1 1 calc R U . . .
H40B H 0.172810 0.241060 0.232507 0.127 Uiso 1 1 calc R U . . .
H40C H 0.224527 0.226866 0.181268 0.127 Uiso 1 1 calc R U . . .
C41 C 0.3473(2) 0.12152(14) 0.25591(9) 0.0726(6) Uani 1 1 d . . . . .
H41A H 0.318092 0.091034 0.224138 0.109 Uiso 1 1 calc R U . . .
H41B H 0.283821 0.116025 0.277468 0.109 Uiso 1 1 calc R U . . .
H41C H 0.427711 0.096812 0.273126 0.109 Uiso 1 1 calc R U . . .
C42 C 0.4711(3) 0.36012(18) 0.16923(8) 0.0929(9) Uani 1 1 d . . . . .
H42A H 0.448999 0.327724 0.137722 0.139 Uiso 1 1 calc R U . . .
H42B H 0.524253 0.409133 0.164112 0.139 Uiso 1 1 calc R U . . .
H42C H 0.393500 0.380646 0.179463 0.139 Uiso 1 1 calc R U . . .
C43 C 0.6701(2) 0.27631(15) 0.19600(9) 0.0780(7) Uani 1 1 d . . . . .
H43A H 0.713787 0.235106 0.220651 0.117 Uiso 1 1 calc R U . . .
H43B H 0.723167 0.327270 0.195682 0.117 Uiso 1 1 calc R U . . .
H43C H 0.653913 0.250095 0.162437 0.117 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 O2 1.990(9) . ?
Co1 O3 2.005(8) . ?
Co1 O1 2.023(8) . ?
Co1 N1 2.066(8) . ?
Co1 O4 2.070(8) . ?
Co1 N2 2.147(9) . ?
Ni1 O3 2.0050(10) . ?
Ni1 O1 2.0234(10) . ?
Ni1 O2 2.0244(11) . ?
Ni1 O4 2.0572(11) . ?
Ni1 N1 2.0791(12) . ?
Ni1 N2 2.1152(13) . ?
O1 C1 1.2856(17) . ?
O2 C2 1.2811(17) . ?
O3 C15 1.2810(17) . ?
O4 C16 1.2841(17) . ?
O5 N3 1.2790(19) . ?
N1 C29 1.329(2) . ?
N1 C33 1.3488(19) . ?
N2 C34 1.2750(18) . ?
N2 C35 1.4700(19) . ?
N3 C38 1.494(3) . ?
N3 C37 1.494(2) . ?
C1 C6 1.4388(19) . ?
C1 C2 1.473(2) . ?
C2 C3 1.436(2) . ?
C3 C4 1.366(2) . ?
C3 C7 1.528(2) . ?
C4 C5 1.419(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.371(2) . ?
C5 H5 0.9500 . ?
C6 C11 1.529(2) . ?
C7 C8 1.531(2) . ?
C7 C10 1.532(2) . ?
C7 C9 1.536(3) . ?
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 C12 1.535(2) . ?
C11 C13 1.537(2) . ?
C11 C14 1.544(2) . ?
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 C20 1.435(2) . ?
C15 C16 1.467(2) . ?
C16 C17 1.441(2) . ?
C17 C18 1.366(3) . ?
C17 C21 1.526(2) . ?
C18 C19 1.416(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.366(2) . ?
C19 H19 0.9500 . ?
C20 C25 1.527(2) . ?
C21 C22 1.529(3) . ?
C21 C23 1.533(3) . ?
C21 C24 1.538(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.536(3) . ?
C25 C26 1.538(3) . ?
C25 C28 1.543(2) . ?
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 1.387(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.371(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.379(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.385(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.465(2) . ?
C34 H34 0.9500 . ?
C35 C39 1.521(2) . ?
C35 C36 1.523(2) . ?
C35 H35 1.0000 . ?
C36 C37 1.530(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C41 1.530(3) . ?
C37 C40 1.538(3) . ?
C38 C42 1.531(3) . ?
C38 C39 1.533(2) . ?
C38 C43 1.534(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 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
O2 Co1 O3 95.0(4) . . ?
O2 Co1 O1 81.5(3) . . ?
O3 Co1 O1 171.4(5) . . ?
O2 Co1 N1 93.8(4) . . ?
O3 Co1 N1 89.2(3) . . ?
O1 Co1 N1 98.8(4) . . ?
O2 Co1 O4 88.6(3) . . ?
O3 Co1 O4 80.0(3) . . ?
O1 Co1 O4 92.1(3) . . ?
N1 Co1 O4 169.1(4) . . ?
O2 Co1 N2 169.2(5) . . ?
O3 Co1 N2 92.2(3) . . ?
O1 Co1 N2 92.5(3) . . ?
N1 Co1 N2 78.1(3) . . ?
O4 Co1 N2 100.6(4) . . ?
O3 Ni1 O1 171.13(4) . . ?
O3 Ni1 O2 93.88(4) . . ?
O1 Ni1 O2 80.66(4) . . ?
O3 Ni1 O4 80.26(4) . . ?
O1 Ni1 O4 92.51(4) . . ?
O2 Ni1 O4 88.06(5) . . ?
O3 Ni1 N1 88.83(4) . . ?
O1 Ni1 N1 98.33(4) . . ?
O2 Ni1 N1 92.44(5) . . ?
O4 Ni1 N1 169.09(4) . . ?
O3 Ni1 N2 93.09(5) . . ?
O1 Ni1 N2 93.45(4) . . ?
O2 Ni1 N2 168.49(5) . . ?
O4 Ni1 N2 102.14(5) . . ?
N1 Ni1 N2 78.56(5) . . ?
C1 O1 Ni1 112.79(9) . . ?
C1 O1 Co1 111.9(3) . . ?
C2 O2 Co1 113.0(3) . . ?
C2 O2 Ni1 112.85(9) . . ?
C15 O3 Co1 113.6(2) . . ?
C15 O3 Ni1 113.41(9) . . ?
C16 O4 Ni1 111.77(9) . . ?
C16 O4 Co1 111.5(2) . . ?
C29 N1 C33 118.24(13) . . ?
C29 N1 Co1 126.4(3) . . ?
C33 N1 Co1 115.1(3) . . ?
C29 N1 Ni1 127.38(11) . . ?
C33 N1 Ni1 114.15(10) . . ?
C34 N2 C35 118.98(13) . . ?
C34 N2 Ni1 113.23(10) . . ?
C35 N2 Ni1 127.75(10) . . ?
C34 N2 Co1 112.7(2) . . ?
C35 N2 Co1 128.3(2) . . ?
O5 N3 C38 116.60(15) . . ?
O5 N3 C37 115.77(16) . . ?
C38 N3 C37 123.95(15) . . ?
O1 C1 C6 123.24(13) . . ?
O1 C1 C2 116.43(12) . . ?
C6 C1 C2 120.32(13) . . ?
O2 C2 C3 122.63(14) . . ?
O2 C2 C1 116.63(13) . . ?
C3 C2 C1 120.73(13) . . ?
C4 C3 C2 115.82(14) . . ?
C4 C3 C7 123.85(15) . . ?
C2 C3 C7 120.31(14) . . ?
C3 C4 C5 123.67(15) . . ?
C3 C4 H4 118.2 . . ?
C5 C4 H4 118.2 . . ?
C6 C5 C4 123.52(15) . . ?
C6 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
C5 C6 C1 115.87(14) . . ?
C5 C6 C11 123.28(14) . . ?
C1 C6 C11 120.85(14) . . ?
C3 C7 C8 109.75(14) . . ?
C3 C7 C10 111.62(15) . . ?
C8 C7 C10 107.34(15) . . ?
C3 C7 C9 109.92(14) . . ?
C8 C7 C9 110.11(17) . . ?
C10 C7 C9 108.05(16) . . ?
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 C12 111.90(14) . . ?
C6 C11 C13 109.16(13) . . ?
C12 C11 C13 108.10(14) . . ?
C6 C11 C14 110.38(13) . . ?
C12 C11 C14 107.72(13) . . ?
C13 C11 C14 109.52(15) . . ?
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 . . ?
O3 C15 C20 122.11(14) . . ?
O3 C15 C16 116.93(12) . . ?
C20 C15 C16 120.95(13) . . ?
O4 C16 C17 123.37(14) . . ?
O4 C16 C15 116.44(13) . . ?
C17 C16 C15 120.18(14) . . ?
C18 C17 C16 115.87(16) . . ?
C18 C17 C21 123.33(15) . . ?
C16 C17 C21 120.79(15) . . ?
C17 C18 C19 123.65(16) . . ?
C17 C18 H18 118.2 . . ?
C19 C18 H18 118.2 . . ?
C20 C19 C18 123.57(16) . . ?
C20 C19 H19 118.2 . . ?
C18 C19 H19 118.2 . . ?
C19 C20 C15 115.71(16) . . ?
C19 C20 C25 124.58(15) . . ?
C15 C20 C25 119.69(14) . . ?
C17 C21 C22 109.69(15) . . ?
C17 C21 C23 109.92(15) . . ?
C22 C21 C23 109.8(2) . . ?
C17 C21 C24 111.74(17) . . ?
C22 C21 C24 107.94(16) . . ?
C23 C21 C24 107.69(17) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 C27 109.05(15) . . ?
C20 C25 C26 110.39(16) . . ?
C27 C25 C26 110.26(18) . . ?
C20 C25 C28 111.29(17) . . ?
C27 C25 C28 107.86(18) . . ?
C26 C25 C28 107.95(16) . . ?
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 . . ?
N1 C29 C30 122.57(16) . . ?
N1 C29 H29 118.7 . . ?
C30 C29 H29 118.7 . . ?
C31 C30 C29 119.06(17) . . ?
C31 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
C30 C31 C32 119.06(16) . . ?
C30 C31 H31 120.5 . . ?
C32 C31 H31 120.5 . . ?
C31 C32 C33 118.87(16) . . ?
C31 C32 H32 120.6 . . ?
C33 C32 H32 120.6 . . ?
N1 C33 C32 122.15(15) . . ?
N1 C33 C34 114.70(13) . . ?
C32 C33 C34 123.13(15) . . ?
N2 C34 C33 119.33(14) . . ?
N2 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
N2 C35 C39 107.85(13) . . ?
N2 C35 C36 108.88(12) . . ?
C39 C35 C36 109.37(13) . . ?
N2 C35 H35 110.2 . . ?
C39 C35 H35 110.2 . . ?
C36 C35 H35 110.2 . . ?
C35 C36 C37 114.30(14) . . ?
C35 C36 H36A 108.7 . . ?
C37 C36 H36A 108.7 . . ?
C35 C36 H36B 108.7 . . ?
C37 C36 H36B 108.7 . . ?
H36A C36 H36B 107.6 . . ?
N3 C37 C41 107.81(16) . . ?
N3 C37 C36 107.93(14) . . ?
C41 C37 C36 109.27(16) . . ?
N3 C37 C40 110.47(17) . . ?
C41 C37 C40 109.30(18) . . ?
C36 C37 C40 111.96(16) . . ?
N3 C38 C42 110.47(19) . . ?
N3 C38 C39 109.23(14) . . ?
C42 C38 C39 112.23(17) . . ?
N3 C38 C43 108.09(16) . . ?
C42 C38 C43 108.97(17) . . ?
C39 C38 C43 107.72(18) . . ?
C35 C39 C38 114.46(16) . . ?
C35 C39 H39A 108.6 . . ?
C38 C39 H39A 108.6 . . ?
C35 C39 H39B 108.6 . . ?
C38 C39 H39B 108.6 . . ?
H39A C39 H39B 107.6 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

_refine_diff_density_max         0.263
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.043

####################################################################### 
# 
# 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_nisqnntempo_240
_database_code_depnum_ccdc_archive 'CCDC 2332836'
loop_
_audit_author_name
_audit_author_address
'Roman Rumyantcev'
;G A Razuvaev Institute of Organometallic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2024-02-14 deposited with the CCDC.	2024-04-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H62 N3 Ni O5'
_chemical_formula_weight         759.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   10.7157(5)
_cell_length_b                   15.5691(8)
_cell_length_c                   26.9871(13)
_cell_angle_alpha                90
_cell_angle_beta                 100.6894(9)
_cell_angle_gamma                90
_cell_volume                     4424.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    240(2)
_cell_measurement_reflns_used    9917
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      26.06

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_F_000             1636
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.481
_shelx_estimated_absorpt_T_min   0.893
_shelx_estimated_absorpt_T_max   0.953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6548
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      240(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            43915
_diffrn_reflns_av_unetI/netI     0.0785
_diffrn_reflns_av_R_equivalents  0.1506
_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         2.236
_diffrn_reflns_theta_max         26.142
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8811
_reflns_number_gt                7007
_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       APEX3
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    SHELXT-2014/4
_computing_structure_refinement  SHELXL-2019/3
_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)+(0.0337P)²+1.2936P] 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         8811
_refine_ls_number_parameters     485
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.1246
_refine_ls_wR_factor_gt          0.1154
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.63597(2) 0.33240(2) 0.39974(2) 0.03599(10) Uani 1 1 d . . . . .
O1 O 0.49776(14) 0.26416(9) 0.42320(5) 0.0399(3) Uani 1 1 d . . . . .
O2 O 0.73405(14) 0.28917(9) 0.46628(6) 0.0437(4) Uani 1 1 d . . . . .
O3 O 0.78938(14) 0.38309(9) 0.37858(6) 0.0406(3) Uani 1 1 d . . . . .
O4 O 0.69954(15) 0.22768(9) 0.36588(6) 0.0459(4) Uani 1 1 d . . . . .
O5 O 0.4689(3) 0.16701(18) 0.18071(10) 0.1152(10) Uani 1 1 d . . . . .
N1 N 0.60110(17) 0.45004(11) 0.43045(6) 0.0376(4) Uani 1 1 d . . . . .
N2 N 0.51003(17) 0.38917(11) 0.33912(6) 0.0382(4) Uani 1 1 d . . . . .
N3 N 0.4714(2) 0.22293(17) 0.21550(9) 0.0699(7) Uani 1 1 d . . . . .
C1 C 0.5385(2) 0.22102(12) 0.46327(8) 0.0357(4) Uani 1 1 d . . . . .
C2 C 0.6711(2) 0.23536(12) 0.48727(8) 0.0367(4) Uani 1 1 d . . . . .
C3 C 0.7253(2) 0.19152(13) 0.53294(8) 0.0415(5) Uani 1 1 d . . . . .
C4 C 0.6444(2) 0.13884(15) 0.55211(9) 0.0488(6) Uani 1 1 d . . . . .
H4 H 0.675441 0.110312 0.582608 0.059 Uiso 1 1 calc R U . . .
C5 C 0.5169(2) 0.12456(15) 0.52893(9) 0.0480(6) Uani 1 1 d . . . . .
H5 H 0.468080 0.086893 0.544758 0.058 Uiso 1 1 calc R U . . .
C6 C 0.4609(2) 0.16217(13) 0.48503(8) 0.0393(5) Uani 1 1 d . . . . .
C7 C 0.8642(2) 0.20273(16) 0.55618(9) 0.0507(6) Uani 1 1 d . . . . .
C8 C 0.9466(3) 0.1757(2) 0.51867(12) 0.0751(9) Uani 1 1 d . . . . .
H8A H 0.929468 0.116103 0.509271 0.113 Uiso 1 1 calc R U . . .
H8B H 1.035474 0.182078 0.533980 0.113 Uiso 1 1 calc R U . . .
H8C H 0.927555 0.211568 0.488849 0.113 Uiso 1 1 calc R U . . .
C9 C 0.8897(3) 0.2967(2) 0.57169(13) 0.0804(9) Uani 1 1 d . . . . .
H9A H 0.870608 0.333087 0.542081 0.121 Uiso 1 1 calc R U . . .
H9B H 0.978210 0.303480 0.587298 0.121 Uiso 1 1 calc R U . . .
H9C H 0.836272 0.312947 0.595504 0.121 Uiso 1 1 calc R U . . .
C10 C 0.9028(3) 0.1471(2) 0.60303(11) 0.0747(8) Uani 1 1 d . . . . .
H10A H 0.852584 0.162815 0.628050 0.112 Uiso 1 1 calc R U . . .
H10B H 0.992148 0.155981 0.616784 0.112 Uiso 1 1 calc R U . . .
H10C H 0.888396 0.087116 0.594045 0.112 Uiso 1 1 calc R U . . .
C11 C 0.3247(2) 0.14366(14) 0.45901(9) 0.0453(5) Uani 1 1 d . . . . .
C12 C 0.2604(3) 0.07886(17) 0.48869(11) 0.0615(7) Uani 1 1 d . . . . .
H12A H 0.308278 0.025647 0.492258 0.092 Uiso 1 1 calc R U . . .
H12B H 0.174671 0.067858 0.470822 0.092 Uiso 1 1 calc R U . . .
H12C H 0.257329 0.101993 0.521822 0.092 Uiso 1 1 calc R U . . .
C13 C 0.3257(3) 0.10686(17) 0.40662(10) 0.0595(7) Uani 1 1 d . . . . .
H13A H 0.361563 0.148796 0.386647 0.089 Uiso 1 1 calc R U . . .
H13B H 0.239526 0.093444 0.390232 0.089 Uiso 1 1 calc R U . . .
H13C H 0.376712 0.054988 0.409702 0.089 Uiso 1 1 calc R U . . .
C14 C 0.2446(2) 0.22636(16) 0.45395(12) 0.0589(7) Uani 1 1 d . . . . .
H14A H 0.242801 0.249343 0.487215 0.088 Uiso 1 1 calc R U . . .
H14B H 0.158760 0.213461 0.436965 0.088 Uiso 1 1 calc R U . . .
H14C H 0.281895 0.268372 0.434490 0.088 Uiso 1 1 calc R U . . .
C15 C 0.8593(2) 0.32796(13) 0.36213(8) 0.0385(5) Uani 1 1 d . . . . .
C16 C 0.8090(2) 0.23996(14) 0.35526(8) 0.0403(5) Uani 1 1 d . . . . .
C17 C 0.8833(2) 0.17437(15) 0.33711(9) 0.0497(6) Uani 1 1 d . . . . .
C18 C 0.9940(3) 0.19975(19) 0.32482(11) 0.0630(7) Uani 1 1 d . . . . .
H18 H 1.042404 0.158622 0.311275 0.076 Uiso 1 1 calc R U . . .
C19 C 1.0414(3) 0.28451(19) 0.33108(11) 0.0645(7) Uani 1 1 d . . . . .
H19 H 1.120033 0.296501 0.321904 0.077 Uiso 1 1 calc R U . . .
C20 C 0.9794(2) 0.34938(16) 0.34963(9) 0.0490(6) Uani 1 1 d . . . . .
C21 C 0.8358(3) 0.08180(16) 0.33242(10) 0.0605(7) Uani 1 1 d . . . . .
C22 C 0.8207(4) 0.04891(18) 0.38414(13) 0.0845(10) Uani 1 1 d . . . . .
H22A H 0.901207 0.053620 0.407338 0.127 Uiso 1 1 calc R U . . .
H22B H 0.794213 -0.010743 0.381471 0.127 Uiso 1 1 calc R U . . .
H22C H 0.757146 0.082912 0.396534 0.127 Uiso 1 1 calc R U . . .
C23 C 0.7083(4) 0.0775(2) 0.29569(14) 0.0903(11) Uani 1 1 d . . . . .
H23A H 0.646873 0.113645 0.307991 0.135 Uiso 1 1 calc R U . . .
H23B H 0.678036 0.018668 0.293113 0.135 Uiso 1 1 calc R U . . .
H23C H 0.719305 0.097510 0.262731 0.135 Uiso 1 1 calc R U . . .
C24 C 0.9301(4) 0.0231(2) 0.31252(13) 0.0906(11) Uani 1 1 d . . . . .
H24A H 0.940535 0.042510 0.279380 0.136 Uiso 1 1 calc R U . . .
H24B H 0.898120 -0.035332 0.310234 0.136 Uiso 1 1 calc R U . . .
H24C H 1.011461 0.024910 0.335360 0.136 Uiso 1 1 calc R U . . .
C25 C 1.0309(2) 0.44016(18) 0.35944(12) 0.0633(7) Uani 1 1 d . . . . .
C26 C 0.9418(3) 0.5048(2) 0.32779(14) 0.0800(9) Uani 1 1 d . . . . .
H26A H 0.930731 0.489224 0.292443 0.120 Uiso 1 1 calc R U . . .
H26B H 0.978279 0.561909 0.332585 0.120 Uiso 1 1 calc R U . . .
H26C H 0.860020 0.504223 0.338313 0.120 Uiso 1 1 calc R U . . .
C27 C 1.0433(3) 0.4604(2) 0.41553(13) 0.0798(9) Uani 1 1 d . . . . .
H27A H 0.960110 0.458659 0.424769 0.120 Uiso 1 1 calc R U . . .
H27B H 1.079676 0.517226 0.422303 0.120 Uiso 1 1 calc R U . . .
H27C H 1.098152 0.418230 0.435124 0.120 Uiso 1 1 calc R U . . .
C28 C 1.1635(3) 0.4487(2) 0.34570(18) 0.1045(14) Uani 1 1 d . . . . .
H28A H 1.220816 0.407703 0.365182 0.157 Uiso 1 1 calc R U . . .
H28B H 1.195268 0.506438 0.353243 0.157 Uiso 1 1 calc R U . . .
H28C H 1.157867 0.437209 0.310028 0.157 Uiso 1 1 calc R U . . .
C29 C 0.6534(2) 0.48074(15) 0.47521(9) 0.0476(5) Uani 1 1 d . . . . .
H29 H 0.708677 0.445328 0.497478 0.057 Uiso 1 1 calc R U . . .
C30 C 0.6299(3) 0.56286(16) 0.49040(10) 0.0574(6) Uani 1 1 d . . . . .
H30 H 0.668972 0.583037 0.522354 0.069 Uiso 1 1 calc R U . . .
C31 C 0.5491(3) 0.61426(16) 0.45843(10) 0.0582(7) Uani 1 1 d . . . . .
H31 H 0.530853 0.670138 0.468180 0.070 Uiso 1 1 calc R U . . .
C32 C 0.4949(3) 0.58324(14) 0.41173(9) 0.0506(6) Uani 1 1 d . . . . .
H32 H 0.438741 0.617590 0.389126 0.061 Uiso 1 1 calc R U . . .
C33 C 0.5237(2) 0.50123(13) 0.39845(8) 0.0382(5) Uani 1 1 d . . . . .
C34 C 0.4769(2) 0.46472(14) 0.34897(8) 0.0412(5) Uani 1 1 d . . . . .
H34 H 0.422464 0.496711 0.324427 0.049 Uiso 1 1 calc R U . . .
C35 C 0.4635(2) 0.35339(15) 0.28905(8) 0.0461(5) Uani 1 1 d . . . . .
H35 H 0.396706 0.390779 0.269918 0.055 Uiso 1 1 calc R U . . .
C36 C 0.4114(2) 0.26436(16) 0.29480(9) 0.0491(6) Uani 1 1 d . . . . .
H36A H 0.339346 0.269048 0.312302 0.059 Uiso 1 1 calc R U . . .
H36B H 0.477149 0.230165 0.316128 0.059 Uiso 1 1 calc R U . . .
C37 C 0.3681(3) 0.2167(2) 0.24530(10) 0.0635(7) Uani 1 1 d . . . . .
C38 C 0.5458(3) 0.3022(2) 0.21075(10) 0.0688(8) Uani 1 1 d . . . . .
C39 C 0.5760(3) 0.34721(16) 0.26211(9) 0.0543(6) Uani 1 1 d . . . . .
H39A H 0.644747 0.315994 0.283754 0.065 Uiso 1 1 calc R U . . .
H39B H 0.606762 0.405324 0.257267 0.065 Uiso 1 1 calc R U . . .
C40 C 0.2443(3) 0.2542(3) 0.21505(13) 0.0995(13) Uani 1 1 d . . . . .
H40A H 0.252401 0.316060 0.212648 0.149 Uiso 1 1 calc R U . . .
H40B H 0.174348 0.240709 0.231957 0.149 Uiso 1 1 calc R U . . .
H40C H 0.228022 0.229554 0.181458 0.149 Uiso 1 1 calc R U . . .
C41 C 0.3485(3) 0.1225(2) 0.25601(13) 0.0837(10) Uani 1 1 d . . . . .
H41A H 0.319195 0.092456 0.224523 0.126 Uiso 1 1 calc R U . . .
H41B H 0.285554 0.117154 0.277451 0.126 Uiso 1 1 calc R U . . .
H41C H 0.428109 0.097751 0.272916 0.126 Uiso 1 1 calc R U . . .
C42 C 0.4748(5) 0.3613(3) 0.16992(12) 0.1097(15) Uani 1 1 d . . . . .
H42A H 0.450473 0.329278 0.138782 0.165 Uiso 1 1 calc R U . . .
H42B H 0.529409 0.408704 0.164518 0.165 Uiso 1 1 calc R U . . .
H42C H 0.399246 0.383447 0.180495 0.165 Uiso 1 1 calc R U . . .
C43 C 0.6717(4) 0.2766(2) 0.19639(13) 0.0902(11) Uani 1 1 d . . . . .
H43A H 0.714188 0.234754 0.220392 0.135 Uiso 1 1 calc R U . . .
H43B H 0.725095 0.326985 0.196786 0.135 Uiso 1 1 calc R U . . .
H43C H 0.656078 0.251668 0.162860 0.135 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 O3 2.0000(14) . ?
Ni1 O1 2.0176(14) . ?
Ni1 O2 2.0204(16) . ?
Ni1 O4 2.0465(15) . ?
Ni1 N1 2.0727(17) . ?
Ni1 N2 2.1119(18) . ?
O1 C1 1.279(2) . ?
O2 C2 1.273(2) . ?
O3 C15 1.272(2) . ?
O4 C16 1.273(3) . ?
O5 N3 1.277(3) . ?
N1 C29 1.323(3) . ?
N1 C33 1.343(3) . ?
N2 C34 1.271(3) . ?
N2 C35 1.461(3) . ?
N3 C38 1.487(4) . ?
N3 C37 1.487(4) . ?
C1 C6 1.434(3) . ?
C1 C2 1.465(3) . ?
C2 C3 1.434(3) . ?
C3 C4 1.363(3) . ?
C3 C7 1.514(3) . ?
C4 C5 1.410(4) . ?
C4 H4 0.9400 . ?
C5 C6 1.358(3) . ?
C5 H5 0.9400 . ?
C6 C11 1.525(3) . ?
C7 C8 1.521(4) . ?
C7 C10 1.525(4) . ?
C7 C9 1.532(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 C13 1.527(3) . ?
C11 C12 1.530(3) . ?
C11 C14 1.539(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C15 C20 1.430(3) . ?
C15 C16 1.471(3) . ?
C16 C17 1.436(3) . ?
C17 C18 1.348(4) . ?
C17 C21 1.526(4) . ?
C18 C19 1.413(4) . ?
C18 H18 0.9400 . ?
C19 C20 1.354(4) . ?
C19 H19 0.9400 . ?
C20 C25 1.522(4) . ?
C21 C22 1.523(4) . ?
C21 C24 1.532(4) . ?
C21 C23 1.534(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C25 C27 1.528(4) . ?
C25 C26 1.533(4) . ?
C25 C28 1.539(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 C30 1.380(3) . ?
C29 H29 0.9400 . ?
C30 C31 1.363(4) . ?
C30 H30 0.9400 . ?
C31 C32 1.374(4) . ?
C31 H31 0.9400 . ?
C32 C33 1.377(3) . ?
C32 H32 0.9400 . ?
C33 C34 1.452(3) . ?
C34 H34 0.9400 . ?
C35 C36 1.513(3) . ?
C35 C39 1.522(3) . ?
C35 H35 0.9900 . ?
C36 C37 1.523(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C37 C41 1.516(5) . ?
C37 C40 1.538(4) . ?
C38 C43 1.525(4) . ?
C38 C42 1.526(5) . ?
C38 C39 1.534(4) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 H41C 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 H43C 0.9700 . ?

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
O3 Ni1 O1 170.93(6) . . ?
O3 Ni1 O2 93.76(6) . . ?
O1 Ni1 O2 80.61(6) . . ?
O3 Ni1 O4 80.07(6) . . ?
O1 Ni1 O4 92.59(6) . . ?
O2 Ni1 O4 88.29(6) . . ?
O3 Ni1 N1 89.09(6) . . ?
O1 Ni1 N1 98.20(6) . . ?
O2 Ni1 N1 92.39(7) . . ?
O4 Ni1 N1 169.16(6) . . ?
O3 Ni1 N2 93.13(6) . . ?
O1 Ni1 N2 93.59(6) . . ?
O2 Ni1 N2 168.60(6) . . ?
O4 Ni1 N2 101.84(7) . . ?
N1 Ni1 N2 78.65(7) . . ?
C1 O1 Ni1 112.74(13) . . ?
C2 O2 Ni1 112.55(14) . . ?
C15 O3 Ni1 113.69(13) . . ?
C16 O4 Ni1 112.20(13) . . ?
C29 N1 C33 118.64(18) . . ?
C29 N1 Ni1 127.37(16) . . ?
C33 N1 Ni1 113.77(14) . . ?
C34 N2 C35 119.05(19) . . ?
C34 N2 Ni1 112.86(15) . . ?
C35 N2 Ni1 128.06(14) . . ?
O5 N3 C38 116.1(2) . . ?
O5 N3 C37 115.9(2) . . ?
C38 N3 C37 124.4(2) . . ?
O1 C1 C6 123.3(2) . . ?
O1 C1 C2 116.39(17) . . ?
C6 C1 C2 120.31(19) . . ?
O2 C2 C3 122.1(2) . . ?
O2 C2 C1 117.02(19) . . ?
C3 C2 C1 120.83(18) . . ?
C4 C3 C2 115.3(2) . . ?
C4 C3 C7 123.9(2) . . ?
C2 C3 C7 120.8(2) . . ?
C3 C4 C5 123.9(2) . . ?
C3 C4 H4 118.0 . . ?
C5 C4 H4 118.0 . . ?
C6 C5 C4 123.7(2) . . ?
C6 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
C5 C6 C1 115.9(2) . . ?
C5 C6 C11 123.44(19) . . ?
C1 C6 C11 120.67(19) . . ?
C3 C7 C8 109.9(2) . . ?
C3 C7 C10 111.9(2) . . ?
C8 C7 C10 107.0(2) . . ?
C3 C7 C9 109.6(2) . . ?
C8 C7 C9 110.5(3) . . ?
C10 C7 C9 108.0(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 . . ?
C6 C11 C13 109.09(18) . . ?
C6 C11 C12 111.7(2) . . ?
C13 C11 C12 108.6(2) . . ?
C6 C11 C14 110.66(19) . . ?
C13 C11 C14 109.3(2) . . ?
C12 C11 C14 107.44(19) . . ?
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 . . ?
O3 C15 C20 122.6(2) . . ?
O3 C15 C16 116.55(18) . . ?
C20 C15 C16 120.80(19) . . ?
O4 C16 C17 124.2(2) . . ?
O4 C16 C15 116.27(18) . . ?
C17 C16 C15 119.5(2) . . ?
C18 C17 C16 116.4(2) . . ?
C18 C17 C21 123.5(2) . . ?
C16 C17 C21 120.2(2) . . ?
C17 C18 C19 123.9(2) . . ?
C17 C18 H18 118.1 . . ?
C19 C18 H18 118.1 . . ?
C20 C19 C18 123.4(2) . . ?
C20 C19 H19 118.3 . . ?
C18 C19 H19 118.3 . . ?
C19 C20 C15 116.0(2) . . ?
C19 C20 C25 124.8(2) . . ?
C15 C20 C25 119.2(2) . . ?
C22 C21 C17 109.4(2) . . ?
C22 C21 C24 108.0(2) . . ?
C17 C21 C24 111.2(3) . . ?
C22 C21 C23 110.1(3) . . ?
C17 C21 C23 109.8(2) . . ?
C24 C21 C23 108.3(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 C27 109.1(2) . . ?
C20 C25 C26 110.2(2) . . ?
C27 C25 C26 110.3(3) . . ?
C20 C25 C28 111.0(3) . . ?
C27 C25 C28 107.8(3) . . ?
C26 C25 C28 108.4(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 . . ?
N1 C29 C30 122.4(2) . . ?
N1 C29 H29 118.8 . . ?
C30 C29 H29 118.8 . . ?
C31 C30 C29 119.1(2) . . ?
C31 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
C30 C31 C32 119.0(2) . . ?
C30 C31 H31 120.5 . . ?
C32 C31 H31 120.5 . . ?
C31 C32 C33 119.2(2) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
N1 C33 C32 121.7(2) . . ?
N1 C33 C34 115.20(18) . . ?
C32 C33 C34 123.1(2) . . ?
N2 C34 C33 119.5(2) . . ?
N2 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
N2 C35 C36 108.89(18) . . ?
N2 C35 C39 107.5(2) . . ?
C36 C35 C39 109.32(19) . . ?
N2 C35 H35 110.4 . . ?
C36 C35 H35 110.4 . . ?
C39 C35 H35 110.4 . . ?
C35 C36 C37 114.5(2) . . ?
C35 C36 H36A 108.6 . . ?
C37 C36 H36A 108.6 . . ?
C35 C36 H36B 108.6 . . ?
C37 C36 H36B 108.6 . . ?
H36A C36 H36B 107.6 . . ?
N3 C37 C41 108.0(2) . . ?
N3 C37 C36 107.8(2) . . ?
C41 C37 C36 109.5(2) . . ?
N3 C37 C40 110.1(3) . . ?
C41 C37 C40 109.4(3) . . ?
C36 C37 C40 111.9(2) . . ?
N3 C38 C43 108.6(3) . . ?
N3 C38 C42 111.0(3) . . ?
C43 C38 C42 108.7(3) . . ?
N3 C38 C39 109.1(2) . . ?
C43 C38 C39 107.5(3) . . ?
C42 C38 C39 111.7(3) . . ?
C35 C39 C38 114.0(2) . . ?
C35 C39 H39A 108.7 . . ?
C38 C39 H39A 108.7 . . ?
C35 C39 H39B 108.7 . . ?
C38 C39 H39B 108.7 . . ?
H39A C39 H39B 107.6 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

_refine_diff_density_max         0.330
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.052

####################################################################### 
# 
# 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_nisqnntempo
_database_code_depnum_ccdc_archive 'CCDC 2332837'
loop_
_audit_author_name
_audit_author_address
'Roman Rumyantcev'
;G A Razuvaev Institute of Organometallic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2024-02-14 deposited with the CCDC.	2024-04-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H62 N3 Ni O5'
_chemical_formula_weight         759.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   10.7053(2)
_cell_length_b                   15.4760(2)
_cell_length_c                   26.9999(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.978(2)
_cell_angle_gamma                90
_cell_volume                     4391.36(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6262
_cell_measurement_theta_min      3.2640
_cell_measurement_theta_max      31.8310

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_F_000             1636
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.485
_shelx_estimated_absorpt_T_min   0.797
_shelx_estimated_absorpt_T_max   0.940
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.856
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.921
_oxdiff_exptl_absorpt_empirical_full_max 1.078
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0704
_diffrn_reflns_number            26975
_diffrn_reflns_av_unetI/netI     0.0751
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.998
_diffrn_reflns_theta_max         29.999
_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             12783
_reflns_number_gt                8686
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    SHELXT-2014/5
_computing_structure_refinement  SHELXL-2019/3
_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)+(0.0368P)²] 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         12783
_refine_ls_number_parameters     485
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0464
_refine_ls_wR_factor_ref         0.0971
_refine_ls_wR_factor_gt          0.0876
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_restrained_S_all      0.978
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.63520(2) 0.33136(2) 0.39983(2) 0.01517(6) Uani 1 1 d . . . . .
O1 O 0.49546(10) 0.26217(7) 0.42262(4) 0.0175(2) Uani 1 1 d . . . . .
O2 O 0.73430(10) 0.28642(7) 0.46633(5) 0.0186(2) Uani 1 1 d . . . . .
O3 O 0.78895(10) 0.38390(7) 0.37911(4) 0.0175(2) Uani 1 1 d . . . . .
O4 O 0.69947(10) 0.22610(7) 0.36533(5) 0.0193(3) Uani 1 1 d . . . . .
O5 O 0.46875(14) 0.16328(10) 0.18106(6) 0.0450(4) Uani 1 1 d . . . . .
N1 N 0.60119(12) 0.44927(8) 0.43155(5) 0.0161(3) Uani 1 1 d . . . . .
N2 N 0.50823(12) 0.38957(8) 0.33961(5) 0.0162(3) Uani 1 1 d . . . . .
N3 N 0.47001(14) 0.22040(10) 0.21559(6) 0.0267(3) Uani 1 1 d . . . . .
C1 C 0.53652(14) 0.21877(10) 0.46306(6) 0.0150(3) Uani 1 1 d . . . . .
C2 C 0.67018(14) 0.23289(10) 0.48768(6) 0.0158(3) Uani 1 1 d . . . . .
C3 C 0.72338(15) 0.18850(10) 0.53378(6) 0.0176(3) Uani 1 1 d . . . . .
C4 C 0.64181(16) 0.13679(11) 0.55355(7) 0.0207(4) Uani 1 1 d . . . . .
H4 H 0.672706 0.108824 0.584805 0.025 Uiso 1 1 calc R U . . .
C5 C 0.51255(15) 0.12255(10) 0.52971(7) 0.0202(4) Uani 1 1 d . . . . .
H5 H 0.462360 0.084859 0.545662 0.024 Uiso 1 1 calc R U . . .
C6 C 0.45720(14) 0.16028(10) 0.48515(6) 0.0165(3) Uani 1 1 d . . . . .
C7 C 0.86491(15) 0.19936(11) 0.55734(7) 0.0212(4) Uani 1 1 d . . . . .
C8 C 0.94626(16) 0.17004(12) 0.51910(7) 0.0293(4) Uani 1 1 d . . . . .
H8A H 0.929423 0.108956 0.510864 0.044 Uiso 1 1 calc R U . . .
H8B H 1.036587 0.177712 0.533791 0.044 Uiso 1 1 calc R U . . .
H8C H 0.924521 0.204800 0.488325 0.044 Uiso 1 1 calc R U . . .
C9 C 0.89390(18) 0.29437(12) 0.57177(8) 0.0326(5) Uani 1 1 d . . . . .
H9A H 0.876461 0.330317 0.541351 0.049 Uiso 1 1 calc R U . . .
H9B H 0.983632 0.300175 0.587843 0.049 Uiso 1 1 calc R U . . .
H9C H 0.840078 0.313187 0.595315 0.049 Uiso 1 1 calc R U . . .
C10 C 0.90276(17) 0.14404(13) 0.60491(7) 0.0309(4) Uani 1 1 d . . . . .
H10A H 0.853742 0.162270 0.630265 0.046 Uiso 1 1 calc R U . . .
H10B H 0.993800 0.151339 0.618437 0.046 Uiso 1 1 calc R U . . .
H10C H 0.884943 0.083134 0.596453 0.046 Uiso 1 1 calc R U . . .
C11 C 0.31974(15) 0.14228(10) 0.45875(7) 0.0183(3) Uani 1 1 d . . . . .
C12 C 0.25447(16) 0.07667(11) 0.48813(7) 0.0252(4) Uani 1 1 d . . . . .
H12A H 0.302251 0.022299 0.491415 0.038 Uiso 1 1 calc R U . . .
H12B H 0.167455 0.066204 0.469969 0.038 Uiso 1 1 calc R U . . .
H12C H 0.252050 0.099663 0.521756 0.038 Uiso 1 1 calc R U . . .
C13 C 0.31954(16) 0.10524(11) 0.40570(7) 0.0246(4) Uani 1 1 d . . . . .
H13A H 0.356664 0.147602 0.385727 0.037 Uiso 1 1 calc R U . . .
H13B H 0.231911 0.092599 0.389005 0.037 Uiso 1 1 calc R U . . .
H13C H 0.369908 0.051965 0.408671 0.037 Uiso 1 1 calc R U . . .
C14 C 0.24041(15) 0.22602(11) 0.45371(7) 0.0244(4) Uani 1 1 d . . . . .
H14A H 0.239928 0.249751 0.487324 0.037 Uiso 1 1 calc R U . . .
H14B H 0.152973 0.213284 0.436818 0.037 Uiso 1 1 calc R U . . .
H14C H 0.277882 0.268284 0.433780 0.037 Uiso 1 1 calc R U . . .
C15 C 0.85884(14) 0.32872(10) 0.36186(6) 0.0156(3) Uani 1 1 d . . . . .
C16 C 0.80976(14) 0.23968(10) 0.35461(6) 0.0172(3) Uani 1 1 d . . . . .
C17 C 0.88311(15) 0.17422(11) 0.33513(6) 0.0200(3) Uani 1 1 d . . . . .
C18 C 0.99550(16) 0.20128(12) 0.32274(7) 0.0265(4) Uani 1 1 d . . . . .
H18 H 1.044662 0.160268 0.308585 0.032 Uiso 1 1 calc R U . . .
C19 C 1.04219(16) 0.28700(12) 0.32991(7) 0.0267(4) Uani 1 1 d . . . . .
H19 H 1.121012 0.300264 0.320411 0.032 Uiso 1 1 calc R U . . .
C20 C 0.98000(15) 0.35136(11) 0.34970(7) 0.0198(4) Uani 1 1 d . . . . .
C21 C 0.83648(17) 0.08070(11) 0.32993(7) 0.0247(4) Uani 1 1 d . . . . .
C22 C 0.82442(19) 0.04570(12) 0.38210(8) 0.0323(5) Uani 1 1 d . . . . .
H22A H 0.907504 0.048341 0.404780 0.048 Uiso 1 1 calc R U . . .
H22B H 0.795030 -0.014366 0.378834 0.048 Uiso 1 1 calc R U . . .
H22C H 0.763034 0.080826 0.395935 0.048 Uiso 1 1 calc R U . . .
C23 C 0.70679(19) 0.07621(12) 0.29378(8) 0.0372(5) Uani 1 1 d . . . . .
H23A H 0.646010 0.113944 0.306214 0.056 Uiso 1 1 calc R U . . .
H23B H 0.675344 0.016602 0.292009 0.056 Uiso 1 1 calc R U . . .
H23C H 0.716427 0.095220 0.260085 0.056 Uiso 1 1 calc R U . . .
C24 C 0.9290(2) 0.02224(12) 0.30850(8) 0.0370(5) Uani 1 1 d . . . . .
H24A H 0.938135 0.043432 0.275173 0.055 Uiso 1 1 calc R U . . .
H24B H 0.895861 -0.036937 0.305451 0.055 Uiso 1 1 calc R U . . .
H24C H 1.012178 0.022878 0.331199 0.055 Uiso 1 1 calc R U . . .
C25 C 1.03195(15) 0.44277(12) 0.36067(8) 0.0251(4) Uani 1 1 d . . . . .
C26 C 0.94295(17) 0.50941(12) 0.32964(8) 0.0316(5) Uani 1 1 d . . . . .
H26A H 0.933516 0.495933 0.293650 0.047 Uiso 1 1 calc R U . . .
H26B H 0.979248 0.567378 0.336081 0.047 Uiso 1 1 calc R U . . .
H26C H 0.859424 0.507338 0.339424 0.047 Uiso 1 1 calc R U . . .
C27 C 1.04492(17) 0.46163(12) 0.41747(8) 0.0300(4) Uani 1 1 d . . . . .
H27A H 0.960287 0.462799 0.426303 0.045 Uiso 1 1 calc R U . . .
H27B H 1.086410 0.517749 0.425286 0.045 Uiso 1 1 calc R U . . .
H27C H 1.096320 0.416331 0.436943 0.045 Uiso 1 1 calc R U . . .
C28 C 1.16489(17) 0.45236(13) 0.34740(9) 0.0385(5) Uani 1 1 d . . . . .
H28A H 1.222962 0.410168 0.366665 0.058 Uiso 1 1 calc R U . . .
H28B H 1.196964 0.510882 0.355858 0.058 Uiso 1 1 calc R U . . .
H28C H 1.159359 0.442148 0.311225 0.058 Uiso 1 1 calc R U . . .
C29 C 0.65449(15) 0.47955(11) 0.47685(7) 0.0204(4) Uani 1 1 d . . . . .
H29 H 0.710083 0.442864 0.499148 0.024 Uiso 1 1 calc R U . . .
C30 C 0.63219(16) 0.56259(11) 0.49287(7) 0.0239(4) Uani 1 1 d . . . . .
H30 H 0.672341 0.582343 0.525326 0.029 Uiso 1 1 calc R U . . .
C31 C 0.55061(16) 0.61570(11) 0.46071(7) 0.0240(4) Uani 1 1 d . . . . .
H31 H 0.532905 0.672429 0.470909 0.029 Uiso 1 1 calc R U . . .
C32 C 0.49476(16) 0.58540(10) 0.41336(7) 0.0203(4) Uani 1 1 d . . . . .
H32 H 0.437833 0.620733 0.390701 0.024 Uiso 1 1 calc R U . . .
C33 C 0.52377(14) 0.50228(10) 0.39971(6) 0.0163(3) Uani 1 1 d . . . . .
C34 C 0.47531(15) 0.46594(10) 0.34941(6) 0.0176(3) Uani 1 1 d . . . . .
H34 H 0.420387 0.498797 0.324617 0.021 Uiso 1 1 calc R U . . .
C35 C 0.46031(15) 0.35348(11) 0.28915(6) 0.0197(4) Uani 1 1 d . . . . .
H35 H 0.391781 0.391141 0.270040 0.024 Uiso 1 1 calc R U . . .
C36 C 0.40907(15) 0.26285(11) 0.29541(6) 0.0200(4) Uani 1 1 d . . . . .
H36A H 0.336155 0.267314 0.312974 0.024 Uiso 1 1 calc R U . . .
H36B H 0.476189 0.228622 0.317118 0.024 Uiso 1 1 calc R U . . .
C37 C 0.36596(16) 0.21445(12) 0.24560(7) 0.0252(4) Uani 1 1 d . . . . .
C38 C 0.54213(18) 0.30154(12) 0.21042(7) 0.0272(4) Uani 1 1 d . . . . .
C39 C 0.57190(16) 0.34743(11) 0.26151(7) 0.0226(4) Uani 1 1 d . . . . .
H39A H 0.642574 0.316524 0.283395 0.027 Uiso 1 1 calc R U . . .
H39B H 0.601842 0.406653 0.256262 0.027 Uiso 1 1 calc R U . . .
C40 C 0.24084(18) 0.25053(15) 0.21474(8) 0.0386(5) Uani 1 1 d . . . . .
H40A H 0.247930 0.313329 0.211512 0.058 Uiso 1 1 calc R U . . .
H40B H 0.170504 0.237013 0.231961 0.058 Uiso 1 1 calc R U . . .
H40C H 0.224536 0.224190 0.181115 0.058 Uiso 1 1 calc R U . . .
C41 C 0.34676(18) 0.11880(12) 0.25671(8) 0.0332(5) Uani 1 1 d . . . . .
H41A H 0.316586 0.087980 0.224979 0.050 Uiso 1 1 calc R U . . .
H41B H 0.283685 0.113409 0.278501 0.050 Uiso 1 1 calc R U . . .
H41C H 0.427718 0.093828 0.273753 0.050 Uiso 1 1 calc R U . . .
C42 C 0.4665(2) 0.35769(14) 0.16868(8) 0.0433(6) Uani 1 1 d . . . . .
H42A H 0.444807 0.323758 0.137584 0.065 Uiso 1 1 calc R U . . .
H42B H 0.517999 0.407674 0.162806 0.065 Uiso 1 1 calc R U . . .
H42C H 0.388304 0.377654 0.178871 0.065 Uiso 1 1 calc R U . . .
C43 C 0.66881(19) 0.27638(13) 0.19572(8) 0.0372(5) Uani 1 1 d . . . . .
H43A H 0.713113 0.234424 0.220084 0.056 Uiso 1 1 calc R U . . .
H43B H 0.721841 0.328008 0.195758 0.056 Uiso 1 1 calc R U . . .
H43C H 0.652408 0.250644 0.161943 0.056 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 O3 2.0085(10) . ?
Ni1 O2 2.0268(12) . ?
Ni1 O1 2.0281(11) . ?
Ni1 O4 2.0589(11) . ?
Ni1 N1 2.0771(13) . ?
Ni1 N2 2.1121(14) . ?
O1 C1 1.2862(19) . ?
O2 C2 1.2807(18) . ?
O3 C15 1.2801(18) . ?
O4 C16 1.2854(18) . ?
O5 N3 1.2828(19) . ?
N1 C29 1.332(2) . ?
N1 C33 1.352(2) . ?
N2 C34 1.275(2) . ?
N2 C35 1.471(2) . ?
N3 C38 1.494(2) . ?
N3 C37 1.500(2) . ?
C1 C6 1.445(2) . ?
C1 C2 1.475(2) . ?
C2 C3 1.441(2) . ?
C3 C4 1.366(2) . ?
C3 C7 1.537(2) . ?
C4 C5 1.428(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.367(2) . ?
C5 H5 0.9500 . ?
C6 C11 1.534(2) . ?
C7 C10 1.533(2) . ?
C7 C9 1.538(2) . ?
C7 C8 1.540(2) . ?
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 C12 1.536(2) . ?
C11 C14 1.541(2) . ?
C11 C13 1.542(2) . ?
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 C20 1.441(2) . ?
C15 C16 1.474(2) . ?
C16 C17 1.441(2) . ?
C17 C18 1.374(2) . ?
C17 C21 1.529(2) . ?
C18 C19 1.418(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.362(2) . ?
C19 H19 0.9500 . ?
C20 C25 1.528(2) . ?
C21 C24 1.534(2) . ?
C21 C22 1.537(3) . ?
C21 C23 1.539(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.539(2) . ?
C25 C28 1.539(2) . ?
C25 C27 1.541(3) . ?
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 1.391(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.380(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.386(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.390(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.470(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.527(2) . ?
C35 C39 1.527(2) . ?
C35 H35 1.0000 . ?
C36 C37 1.532(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C41 1.532(3) . ?
C37 C40 1.541(3) . ?
C38 C42 1.527(3) . ?
C38 C39 1.530(2) . ?
C38 C43 1.534(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 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
O3 Ni1 O2 93.85(4) . . ?
O3 Ni1 O1 171.55(4) . . ?
O2 Ni1 O1 80.91(4) . . ?
O3 Ni1 O4 80.33(4) . . ?
O2 Ni1 O4 88.03(5) . . ?
O1 Ni1 O4 92.80(4) . . ?
O3 Ni1 N1 88.65(5) . . ?
O2 Ni1 N1 92.27(5) . . ?
O1 Ni1 N1 98.13(5) . . ?
O4 Ni1 N1 168.98(5) . . ?
O3 Ni1 N2 93.12(5) . . ?
O2 Ni1 N2 168.50(5) . . ?
O1 Ni1 N2 93.15(5) . . ?
O4 Ni1 N2 102.16(5) . . ?
N1 Ni1 N2 78.76(5) . . ?
C1 O1 Ni1 112.38(10) . . ?
C2 O2 Ni1 112.68(10) . . ?
C15 O3 Ni1 113.45(10) . . ?
C16 O4 Ni1 111.90(10) . . ?
C29 N1 C33 118.29(14) . . ?
C29 N1 Ni1 127.54(11) . . ?
C33 N1 Ni1 113.91(11) . . ?
C34 N2 C35 118.85(14) . . ?
C34 N2 Ni1 113.47(11) . . ?
C35 N2 Ni1 127.64(10) . . ?
O5 N3 C38 116.44(14) . . ?
O5 N3 C37 116.37(14) . . ?
C38 N3 C37 123.51(14) . . ?
O1 C1 C6 123.01(14) . . ?
O1 C1 C2 116.78(14) . . ?
C6 C1 C2 120.19(15) . . ?
O2 C2 C3 122.66(14) . . ?
O2 C2 C1 116.77(15) . . ?
C3 C2 C1 120.57(14) . . ?
C4 C3 C2 116.11(15) . . ?
C4 C3 C7 123.77(16) . . ?
C2 C3 C7 120.11(14) . . ?
C3 C4 C5 123.45(16) . . ?
C3 C4 H4 118.3 . . ?
C5 C4 H4 118.3 . . ?
C6 C5 C4 123.46(15) . . ?
C6 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
C5 C6 C1 116.13(15) . . ?
C5 C6 C11 123.25(14) . . ?
C1 C6 C11 120.61(15) . . ?
C10 C7 C3 111.60(14) . . ?
C10 C7 C9 108.26(16) . . ?
C3 C7 C9 110.18(14) . . ?
C10 C7 C8 107.71(14) . . ?
C3 C7 C8 109.22(15) . . ?
C9 C7 C8 109.82(15) . . ?
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 C12 111.75(14) . . ?
C6 C11 C14 110.62(13) . . ?
C12 C11 C14 107.71(13) . . ?
C6 C11 C13 109.31(13) . . ?
C12 C11 C13 108.27(14) . . ?
C14 C11 C13 109.11(15) . . ?
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 . . ?
O3 C15 C20 122.32(15) . . ?
O3 C15 C16 116.98(13) . . ?
C20 C15 C16 120.70(14) . . ?
O4 C16 C17 123.70(15) . . ?
O4 C16 C15 116.25(14) . . ?
C17 C16 C15 120.03(14) . . ?
C18 C17 C16 115.96(15) . . ?
C18 C17 C21 123.49(15) . . ?
C16 C17 C21 120.54(15) . . ?
C17 C18 C19 123.65(16) . . ?
C17 C18 H18 118.2 . . ?
C19 C18 H18 118.2 . . ?
C20 C19 C18 123.48(16) . . ?
C20 C19 H19 118.3 . . ?
C18 C19 H19 118.3 . . ?
C19 C20 C15 116.10(16) . . ?
C19 C20 C25 124.45(15) . . ?
C15 C20 C25 119.42(15) . . ?
C17 C21 C24 111.72(16) . . ?
C17 C21 C22 109.40(15) . . ?
C24 C21 C22 108.10(15) . . ?
C17 C21 C23 109.90(14) . . ?
C24 C21 C23 107.67(16) . . ?
C22 C21 C23 110.01(16) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 C26 110.49(15) . . ?
C20 C25 C28 111.26(15) . . ?
C26 C25 C28 108.21(15) . . ?
C20 C25 C27 109.18(15) . . ?
C26 C25 C27 110.11(16) . . ?
C28 C25 C27 107.53(16) . . ?
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 . . ?
N1 C29 C30 122.79(16) . . ?
N1 C29 H29 118.6 . . ?
C30 C29 H29 118.6 . . ?
C31 C30 C29 118.69(17) . . ?
C31 C30 H30 120.7 . . ?
C29 C30 H30 120.7 . . ?
C30 C31 C32 119.30(16) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 H31 120.4 . . ?
C31 C32 C33 118.61(16) . . ?
C31 C32 H32 120.7 . . ?
C33 C32 H32 120.7 . . ?
N1 C33 C32 122.28(16) . . ?
N1 C33 C34 114.90(14) . . ?
C32 C33 C34 122.80(15) . . ?
N2 C34 C33 118.90(15) . . ?
N2 C34 H34 120.6 . . ?
C33 C34 H34 120.6 . . ?
N2 C35 C36 108.39(13) . . ?
N2 C35 C39 107.97(13) . . ?
C36 C35 C39 109.18(13) . . ?
N2 C35 H35 110.4 . . ?
C36 C35 H35 110.4 . . ?
C39 C35 H35 110.4 . . ?
C35 C36 C37 113.99(14) . . ?
C35 C36 H36A 108.8 . . ?
C37 C36 H36A 108.8 . . ?
C35 C36 H36B 108.8 . . ?
C37 C36 H36B 108.8 . . ?
H36A C36 H36B 107.6 . . ?
N3 C37 C36 108.29(14) . . ?
N3 C37 C41 107.84(14) . . ?
C36 C37 C41 109.26(15) . . ?
N3 C37 C40 110.12(16) . . ?
C36 C37 C40 112.52(15) . . ?
C41 C37 C40 108.70(15) . . ?
N3 C38 C42 109.66(17) . . ?
N3 C38 C39 109.17(14) . . ?
C42 C38 C39 113.03(15) . . ?
N3 C38 C43 107.98(15) . . ?
C42 C38 C43 108.90(16) . . ?
C39 C38 C43 107.96(16) . . ?
C35 C39 C38 114.90(15) . . ?
C35 C39 H39A 108.5 . . ?
C38 C39 H39A 108.5 . . ?
C35 C39 H39B 108.5 . . ?
C38 C39 H39B 108.5 . . ?
H39A C39 H39B 107.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

_refine_diff_density_max         0.397
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.063

####################################################################### 
# 
# 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_nicosqnntempo_130
_database_code_depnum_ccdc_archive 'CCDC 2332835'
loop_
_audit_author_name
_audit_author_address
'Roman Rumyantcev'
;G A Razuvaev Institute of Organometallic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2024-02-14 deposited with the CCDC.	2024-04-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H62 Co0.11 N3 Ni0.89 O5'
_chemical_formula_weight         759.69

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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   10.70656(13)
_cell_length_b                   15.45339(16)
_cell_length_c                   26.9829(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.6212(12)
_cell_angle_gamma                90
_cell_volume                     4387.90(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    12795
_cell_measurement_theta_min      3.3230
_cell_measurement_theta_max      27.3850

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_F_000             1636
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.480
_shelx_estimated_absorpt_T_min   0.762
_shelx_estimated_absorpt_T_max   0.910
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.821
_oxdiff_exptl_absorpt_empirical_full_max 1.266
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0704
_diffrn_reflns_number            85866
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.990
_diffrn_reflns_theta_max         29.999
_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             12766
_reflns_number_gt                9002
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    SHELXT-2014/5
_computing_structure_refinement  SHELXL-2019/3
_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)+(0.0397P)²+0.5658P] 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         12766
_refine_ls_number_parameters     495
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.0994
_refine_ls_wR_factor_gt          0.0900
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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 0.6369(8) 0.3322(5) 0.4011(4) 0.169(4) Uani 0.1111 1 d . . P A 1
Ni1 Ni 0.63534(3) 0.33217(2) 0.39977(2) 0.02630(6) Uani 0.8889 1 d . . P A 2
O1 O 0.49704(9) 0.26377(7) 0.42308(4) 0.0361(2) Uani 1 1 d . . . . .
O2 O 0.73365(10) 0.28862(7) 0.46635(4) 0.0395(3) Uani 1 1 d . . . . .
O3 O 0.78838(10) 0.38334(6) 0.37862(4) 0.0367(2) Uani 1 1 d . . . . .
O4 O 0.69917(10) 0.22720(7) 0.36584(4) 0.0407(3) Uani 1 1 d . . . . .
O5 O 0.46748(19) 0.16619(12) 0.18047(6) 0.0980(6) Uani 1 1 d . . . . .
N1 N 0.60088(11) 0.44979(8) 0.43067(5) 0.0331(3) Uani 1 1 d . . . . .
N2 N 0.50897(11) 0.38918(8) 0.33925(4) 0.0338(3) Uani 1 1 d . . . . .
N3 N 0.47021(16) 0.22226(11) 0.21520(6) 0.0584(4) Uani 1 1 d . . . . .
C1 C 0.53781(13) 0.22041(9) 0.46332(5) 0.0315(3) Uani 1 1 d . . . . .
C2 C 0.67068(14) 0.23484(9) 0.48770(6) 0.0328(3) Uani 1 1 d . . . . .
C3 C 0.72471(14) 0.19050(10) 0.53327(6) 0.0363(3) Uani 1 1 d . . . . .
C4 C 0.64432(16) 0.13779(11) 0.55262(6) 0.0424(4) Uani 1 1 d . . . . .
H4 H 0.675594 0.108969 0.583520 0.051 Uiso 1 1 calc R U . . .
C5 C 0.51628(16) 0.12342(10) 0.52924(6) 0.0418(4) Uani 1 1 d . . . . .
H5 H 0.466750 0.085034 0.545192 0.050 Uiso 1 1 calc R U . . .
C6 C 0.45986(14) 0.16163(9) 0.48501(6) 0.0346(3) Uani 1 1 d . . . . .
C7 C 0.86473(16) 0.20190(11) 0.55657(7) 0.0447(4) Uani 1 1 d . . . . .
C8 C 0.94677(18) 0.17469(15) 0.51866(8) 0.0637(6) Uani 1 1 d . . . . .
H8A H 0.929599 0.113994 0.509282 0.096 Uiso 1 1 calc R U . . .
H8B H 1.036699 0.181472 0.533835 0.096 Uiso 1 1 calc R U . . .
H8C H 0.926723 0.211111 0.488510 0.096 Uiso 1 1 calc R U . . .
C9 C 0.89123(19) 0.29590(13) 0.57187(9) 0.0673(6) Uani 1 1 d . . . . .
H9A H 0.874210 0.332767 0.541831 0.101 Uiso 1 1 calc R U . . .
H9B H 0.980391 0.302120 0.588259 0.101 Uiso 1 1 calc R U . . .
H9C H 0.836154 0.313318 0.595379 0.101 Uiso 1 1 calc R U . . .
C10 C 0.9033(2) 0.14632(15) 0.60367(8) 0.0649(6) Uani 1 1 d . . . . .
H10A H 0.854257 0.163850 0.629274 0.097 Uiso 1 1 calc R U . . .
H10B H 0.994177 0.154117 0.616948 0.097 Uiso 1 1 calc R U . . .
H10C H 0.886344 0.085320 0.595038 0.097 Uiso 1 1 calc R U . . .
C11 C 0.32346(15) 0.14334(10) 0.45898(6) 0.0401(4) Uani 1 1 d . . . . .
C12 C 0.25883(17) 0.07818(12) 0.48846(7) 0.0518(5) Uani 1 1 d . . . . .
H12A H 0.307382 0.024070 0.492166 0.078 Uiso 1 1 calc R U . . .
H12B H 0.172400 0.066891 0.470255 0.078 Uiso 1 1 calc R U . . .
H12C H 0.255187 0.101741 0.521882 0.078 Uiso 1 1 calc R U . . .
C13 C 0.32369(18) 0.10634(12) 0.40625(7) 0.0513(4) Uani 1 1 d . . . . .
H13A H 0.361407 0.148584 0.386265 0.077 Uiso 1 1 calc R U . . .
H13B H 0.236215 0.093979 0.389591 0.077 Uiso 1 1 calc R U . . .
H13C H 0.373583 0.052804 0.409202 0.077 Uiso 1 1 calc R U . . .
C14 C 0.24413(16) 0.22645(11) 0.45415(8) 0.0504(4) Uani 1 1 d . . . . .
H14A H 0.242950 0.249940 0.487799 0.076 Uiso 1 1 calc R U . . .
H14B H 0.157057 0.213496 0.437247 0.076 Uiso 1 1 calc R U . . .
H14C H 0.281620 0.269065 0.434323 0.076 Uiso 1 1 calc R U . . .
C15 C 0.85840(13) 0.32794(10) 0.36201(5) 0.0335(3) Uani 1 1 d . . . . .
C16 C 0.80920(14) 0.24026(10) 0.35519(6) 0.0355(3) Uani 1 1 d . . . . .
C17 C 0.88223(16) 0.17449(11) 0.33645(6) 0.0426(4) Uani 1 1 d . . . . .
C18 C 0.99417(18) 0.20029(13) 0.32420(7) 0.0556(5) Uani 1 1 d . . . . .
H18 H 1.043417 0.158542 0.310511 0.067 Uiso 1 1 calc R U . . .
C19 C 1.04091(17) 0.28519(13) 0.33066(7) 0.0555(5) Uani 1 1 d . . . . .
H19 H 1.120030 0.297894 0.321133 0.067 Uiso 1 1 calc R U . . .
C20 C 0.97881(14) 0.35002(11) 0.34984(6) 0.0422(4) Uani 1 1 d . . . . .
C21 C 0.83543(19) 0.08202(12) 0.33169(7) 0.0531(5) Uani 1 1 d . . . . .
C22 C 0.8212(2) 0.04825(13) 0.38346(8) 0.0734(6) Uani 1 1 d . . . . .
H22A H 0.902829 0.052739 0.406689 0.110 Uiso 1 1 calc R U . . .
H22B H 0.794172 -0.012430 0.380606 0.110 Uiso 1 1 calc R U . . .
H22C H 0.757273 0.082735 0.396347 0.110 Uiso 1 1 calc R U . . .
C23 C 0.7077(2) 0.07726(13) 0.29528(9) 0.0779(7) Uani 1 1 d . . . . .
H23A H 0.645802 0.114348 0.307649 0.117 Uiso 1 1 calc R U . . .
H23B H 0.677065 0.017365 0.293086 0.117 Uiso 1 1 calc R U . . .
H23C H 0.718448 0.097010 0.261812 0.117 Uiso 1 1 calc R U . . .
C24 C 0.9286(2) 0.02305(14) 0.31111(9) 0.0789(7) Uani 1 1 d . . . . .
H24A H 0.938228 0.043140 0.277575 0.118 Uiso 1 1 calc R U . . .
H24B H 0.895931 -0.036346 0.308733 0.118 Uiso 1 1 calc R U . . .
H24C H 1.011285 0.024543 0.333833 0.118 Uiso 1 1 calc R U . . .
C25 C 1.03052(16) 0.44073(12) 0.35992(8) 0.0543(5) Uani 1 1 d . . . . .
C26 C 0.94190(18) 0.50593(14) 0.32834(9) 0.0674(6) Uani 1 1 d . . . . .
H26A H 0.930786 0.490091 0.292628 0.101 Uiso 1 1 calc R U . . .
H26B H 0.979021 0.563972 0.333215 0.101 Uiso 1 1 calc R U . . .
H26C H 0.859173 0.505478 0.338965 0.101 Uiso 1 1 calc R U . . .
C27 C 1.0431(2) 0.46065(13) 0.41634(8) 0.0678(6) Uani 1 1 d . . . . .
H27A H 0.958539 0.461967 0.425327 0.102 Uiso 1 1 calc R U . . .
H27B H 1.084322 0.517016 0.423698 0.102 Uiso 1 1 calc R U . . .
H27C H 1.094573 0.415689 0.436023 0.102 Uiso 1 1 calc R U . . .
C28 C 1.16295(19) 0.44981(16) 0.34612(11) 0.0885(8) Uani 1 1 d . . . . .
H28A H 1.221392 0.408547 0.365922 0.133 Uiso 1 1 calc R U . . .
H28B H 1.194415 0.508826 0.353529 0.133 Uiso 1 1 calc R U . . .
H28C H 1.157454 0.437846 0.310116 0.133 Uiso 1 1 calc R U . . .
C29 C 0.65369(15) 0.48042(11) 0.47563(6) 0.0419(4) Uani 1 1 d . . . . .
H29 H 0.709447 0.444084 0.497974 0.050 Uiso 1 1 calc R U . . .
C30 C 0.63072(17) 0.56276(12) 0.49107(7) 0.0495(4) Uani 1 1 d . . . . .
H30 H 0.670612 0.583206 0.523315 0.059 Uiso 1 1 calc R U . . .
C31 C 0.54941(18) 0.61456(11) 0.45911(7) 0.0504(4) Uani 1 1 d . . . . .
H31 H 0.530985 0.671369 0.469144 0.061 Uiso 1 1 calc R U . . .
C32 C 0.49427(17) 0.58385(10) 0.41223(6) 0.0440(4) Uani 1 1 d . . . . .
H32 H 0.437130 0.618909 0.389614 0.053 Uiso 1 1 calc R U . . .
C33 C 0.52347(14) 0.50166(9) 0.39882(5) 0.0335(3) Uani 1 1 d . . . . .
C34 C 0.47571(14) 0.46482(10) 0.34899(6) 0.0357(3) Uani 1 1 d . . . . .
H34 H 0.420410 0.497348 0.324271 0.043 Uiso 1 1 calc R U . . .
C35 C 0.46218(16) 0.35319(11) 0.28892(6) 0.0403(4) Uani 1 1 d . . . . .
H35 H 0.394637 0.391332 0.269745 0.048 Uiso 1 1 calc R U . . .
C36 C 0.40984(15) 0.26384(11) 0.29475(6) 0.0421(4) Uani 1 1 d . . . . .
H36A H 0.336860 0.268741 0.312402 0.051 Uiso 1 1 calc R U . . .
H36B H 0.476046 0.228851 0.316266 0.051 Uiso 1 1 calc R U . . .
C37 C 0.36652(17) 0.21625(13) 0.24499(7) 0.0547(5) Uani 1 1 d . . . . .
C38 C 0.5438(2) 0.30208(13) 0.21046(7) 0.0576(5) Uani 1 1 d . . . . .
C39 C 0.57377(18) 0.34705(11) 0.26176(6) 0.0474(4) Uani 1 1 d . . . . .
H39A H 0.643424 0.315244 0.283485 0.057 Uiso 1 1 calc R U . . .
H39B H 0.604816 0.406233 0.256915 0.057 Uiso 1 1 calc R U . . .
C40 C 0.2425(2) 0.25325(19) 0.21478(8) 0.0836(8) Uani 1 1 d . . . . .
H40A H 0.250943 0.316008 0.211327 0.125 Uiso 1 1 calc R U . . .
H40B H 0.172405 0.240778 0.232474 0.125 Uiso 1 1 calc R U . . .
H40C H 0.224972 0.226606 0.181260 0.125 Uiso 1 1 calc R U . . .
C41 C 0.3473(2) 0.12150(14) 0.25592(9) 0.0720(6) Uani 1 1 d . . . . .
H41A H 0.318125 0.090618 0.224175 0.108 Uiso 1 1 calc R U . . .
H41B H 0.283529 0.116058 0.277531 0.108 Uiso 1 1 calc R U . . .
H41C H 0.427868 0.096548 0.273120 0.108 Uiso 1 1 calc R U . . .
C42 C 0.4711(3) 0.36015(18) 0.16923(8) 0.0921(9) Uani 1 1 d . . . . .
H42A H 0.449041 0.327140 0.137822 0.138 Uiso 1 1 calc R U . . .
H42B H 0.524312 0.409641 0.163903 0.138 Uiso 1 1 calc R U . . .
H42C H 0.393215 0.380965 0.179492 0.138 Uiso 1 1 calc R U . . .
C43 C 0.6701(2) 0.27632(15) 0.19600(9) 0.0775(7) Uani 1 1 d . . . . .
H43A H 0.713912 0.234751 0.220655 0.116 Uiso 1 1 calc R U . . .
H43B H 0.723196 0.327878 0.195646 0.116 Uiso 1 1 calc R U . . .
H43C H 0.654116 0.249812 0.162436 0.116 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 O2 1.989(10) . ?
Co1 O3 1.996(8) . ?
Co1 O1 2.010(8) . ?
Co1 N1 2.049(8) . ?
Co1 O4 2.054(8) . ?
Co1 N2 2.143(10) . ?
Ni1 O3 1.9951(10) . ?
Ni1 O1 2.0121(10) . ?
Ni1 O2 2.0225(11) . ?
Ni1 O4 2.0414(11) . ?
Ni1 N1 2.0612(12) . ?
Ni1 N2 2.1117(13) . ?
O1 C1 1.2821(17) . ?
O2 C2 1.2730(17) . ?
O3 C15 1.2728(17) . ?
O4 C16 1.2791(18) . ?
O5 N3 1.2726(19) . ?
N1 C29 1.328(2) . ?
N1 C33 1.3436(19) . ?
N2 C34 1.2635(18) . ?
N2 C35 1.4678(19) . ?
N3 C38 1.482(3) . ?
N3 C37 1.489(2) . ?
C1 C6 1.4297(19) . ?
C1 C2 1.470(2) . ?
C2 C3 1.433(2) . ?
C3 C4 1.358(2) . ?
C3 C7 1.525(2) . ?
C4 C5 1.417(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.368(2) . ?
C5 H5 0.9500 . ?
C6 C11 1.526(2) . ?
C7 C9 1.522(3) . ?
C7 C8 1.525(2) . ?
C7 C10 1.527(2) . ?
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 C12 1.526(2) . ?
C11 C14 1.532(2) . ?
C11 C13 1.534(2) . ?
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 C20 1.429(2) . ?
C15 C16 1.453(2) . ?
C16 C17 1.430(2) . ?
C17 C18 1.360(3) . ?
C17 C21 1.512(2) . ?
C18 C19 1.404(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.357(2) . ?
C19 H19 0.9500 . ?
C20 C25 1.513(2) . ?
C21 C22 1.525(3) . ?
C21 C24 1.529(3) . ?
C21 C23 1.532(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.531(3) . ?
C25 C27 1.535(3) . ?
C25 C28 1.537(2) . ?
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 1.375(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.366(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.378(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.372(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.463(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.509(2) . ?
C35 C39 1.515(2) . ?
C35 H35 1.0000 . ?
C36 C37 1.526(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C41 1.515(3) . ?
C37 C40 1.535(3) . ?
C38 C42 1.526(3) . ?
C38 C43 1.527(3) . ?
C38 C39 1.529(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 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
O2 Co1 O3 94.8(4) . . ?
O2 Co1 O1 81.7(3) . . ?
O3 Co1 O1 171.5(5) . . ?
O2 Co1 N1 93.5(4) . . ?
O3 Co1 N1 89.4(3) . . ?
O1 Co1 N1 98.5(4) . . ?
O2 Co1 O4 88.9(3) . . ?
O3 Co1 O4 79.7(3) . . ?
O1 Co1 O4 92.5(3) . . ?
N1 Co1 O4 169.0(5) . . ?
O2 Co1 N2 169.3(5) . . ?
O3 Co1 N2 92.3(4) . . ?
O1 Co1 N2 92.4(4) . . ?
N1 Co1 N2 78.5(3) . . ?
O4 Co1 N2 100.3(4) . . ?
O3 Ni1 O1 171.15(4) . . ?
O3 Ni1 O2 93.76(4) . . ?
O1 Ni1 O2 80.80(4) . . ?
O3 Ni1 O4 79.99(4) . . ?
O1 Ni1 O4 92.82(4) . . ?
O2 Ni1 O4 88.37(5) . . ?
O3 Ni1 N1 89.08(4) . . ?
O1 Ni1 N1 98.04(4) . . ?
O2 Ni1 N1 92.11(5) . . ?
O4 Ni1 N1 169.06(5) . . ?
O3 Ni1 N2 93.23(5) . . ?
O1 Ni1 N2 93.29(4) . . ?
O2 Ni1 N2 168.53(4) . . ?
O4 Ni1 N2 101.80(5) . . ?
N1 Ni1 N2 78.92(5) . . ?
C1 O1 Co1 111.7(3) . . ?
C1 O1 Ni1 112.58(9) . . ?
C2 O2 Co1 112.9(3) . . ?
C2 O2 Ni1 112.76(9) . . ?
C15 O3 Co1 113.9(3) . . ?
C15 O3 Ni1 113.72(9) . . ?
C16 O4 Ni1 111.95(9) . . ?
C16 O4 Co1 111.7(3) . . ?
C29 N1 C33 118.71(13) . . ?
C29 N1 Co1 126.4(3) . . ?
C33 N1 Co1 114.7(3) . . ?
C29 N1 Ni1 127.31(11) . . ?
C33 N1 Ni1 113.74(10) . . ?
C34 N2 C35 118.80(13) . . ?
C34 N2 Ni1 112.97(11) . . ?
C35 N2 Ni1 128.19(10) . . ?
C34 N2 Co1 112.5(2) . . ?
C35 N2 Co1 128.7(2) . . ?
O5 N3 C38 116.33(15) . . ?
O5 N3 C37 115.90(16) . . ?
C38 N3 C37 124.06(15) . . ?
O1 C1 C6 123.05(14) . . ?
O1 C1 C2 116.75(12) . . ?
C6 C1 C2 120.19(13) . . ?
O2 C2 C3 122.47(14) . . ?
O2 C2 C1 116.49(13) . . ?
C3 C2 C1 121.04(13) . . ?
C4 C3 C2 115.64(14) . . ?
C4 C3 C7 123.75(15) . . ?
C2 C3 C7 120.60(14) . . ?
C3 C4 C5 123.55(15) . . ?
C3 C4 H4 118.2 . . ?
C5 C4 H4 118.2 . . ?
C6 C5 C4 123.79(15) . . ?
C6 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
C5 C6 C1 115.72(14) . . ?
C5 C6 C11 123.56(14) . . ?
C1 C6 C11 120.72(14) . . ?
C9 C7 C8 110.09(17) . . ?
C9 C7 C3 110.00(14) . . ?
C8 C7 C3 109.61(14) . . ?
C9 C7 C10 107.61(17) . . ?
C8 C7 C10 107.59(15) . . ?
C3 C7 C10 111.89(15) . . ?
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 C12 111.71(14) . . ?
C6 C11 C14 110.64(13) . . ?
C12 C11 C14 107.45(13) . . ?
C6 C11 C13 109.33(13) . . ?
C12 C11 C13 108.41(14) . . ?
C14 C11 C13 109.22(15) . . ?
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 . . ?
O3 C15 C20 122.36(14) . . ?
O3 C15 C16 116.65(13) . . ?
C20 C15 C16 120.99(13) . . ?
O4 C16 C17 123.60(15) . . ?
O4 C16 C15 116.49(13) . . ?
C17 C16 C15 119.89(14) . . ?
C18 C17 C16 116.17(16) . . ?
C18 C17 C21 123.32(15) . . ?
C16 C17 C21 120.50(15) . . ?
C17 C18 C19 123.62(16) . . ?
C17 C18 H18 118.2 . . ?
C19 C18 H18 118.2 . . ?
C20 C19 C18 123.30(16) . . ?
C20 C19 H19 118.3 . . ?
C18 C19 H19 118.3 . . ?
C19 C20 C15 115.96(16) . . ?
C19 C20 C25 124.32(15) . . ?
C15 C20 C25 119.70(14) . . ?
C17 C21 C22 109.46(15) . . ?
C17 C21 C24 111.48(17) . . ?
C22 C21 C24 108.12(16) . . ?
C17 C21 C23 110.04(15) . . ?
C22 C21 C23 110.0(2) . . ?
C24 C21 C23 107.67(17) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 C26 109.94(16) . . ?
C20 C25 C27 109.06(15) . . ?
C26 C25 C27 110.63(18) . . ?
C20 C25 C28 111.36(17) . . ?
C26 C25 C28 108.05(16) . . ?
C27 C25 C28 107.79(18) . . ?
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 . . ?
N1 C29 C30 122.47(16) . . ?
N1 C29 H29 118.8 . . ?
C30 C29 H29 118.8 . . ?
C31 C30 C29 118.68(17) . . ?
C31 C30 H30 120.7 . . ?
C29 C30 H30 120.7 . . ?
C30 C31 C32 119.54(16) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C33 C32 C31 118.74(16) . . ?
C33 C32 H32 120.6 . . ?
C31 C32 H32 120.6 . . ?
N1 C33 C32 121.81(15) . . ?
N1 C33 C34 115.20(13) . . ?
C32 C33 C34 122.98(15) . . ?
N2 C34 C33 119.14(14) . . ?
N2 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
N2 C35 C36 108.67(12) . . ?
N2 C35 C39 107.83(13) . . ?
C36 C35 C39 109.52(13) . . ?
N2 C35 H35 110.3 . . ?
C36 C35 H35 110.3 . . ?
C39 C35 H35 110.3 . . ?
C35 C36 C37 114.04(15) . . ?
C35 C36 H36A 108.7 . . ?
C37 C36 H36A 108.7 . . ?
C35 C36 H36B 108.7 . . ?
C37 C36 H36B 108.7 . . ?
H36A C36 H36B 107.6 . . ?
N3 C37 C41 107.88(16) . . ?
N3 C37 C36 108.00(14) . . ?
C41 C37 C36 108.93(16) . . ?
N3 C37 C40 110.39(17) . . ?
C41 C37 C40 109.17(18) . . ?
C36 C37 C40 112.36(16) . . ?
N3 C38 C42 110.1(2) . . ?
N3 C38 C43 108.36(17) . . ?
C42 C38 C43 108.89(17) . . ?
N3 C38 C39 109.04(14) . . ?
C42 C38 C39 112.72(17) . . ?
C43 C38 C39 107.57(18) . . ?
C35 C39 C38 114.44(16) . . ?
C35 C39 H39A 108.7 . . ?
C38 C39 H39A 108.7 . . ?
C35 C39 H39B 108.7 . . ?
C38 C39 H39B 108.7 . . ?
H39A C39 H39B 107.6 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

_refine_diff_density_max         0.258
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.044

