# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_KDK_etNNNCoCl2_auto_(1)
_database_code_depnum_ccdc_archive 'CCDC 2292414'
loop_
_audit_author_name
_audit_author_address
'Mikiyas Assefa'
;University of Southern California
United States of America
;
_audit_update_record             
;
2023-09-02 deposited with the CCDC.	2023-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H35 Cl2 Co N3 O'
_chemical_formula_weight         595.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   12.9918(3)
_cell_length_b                   14.8082(3)
_cell_length_c                   15.5276(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.746(2)
_cell_angle_gamma                90
_cell_volume                     2972.27(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    127(2)
_cell_measurement_reflns_used    15607
_cell_measurement_theta_min      3.3420
_cell_measurement_theta_max      76.4230

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_F_000             1244
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    6.394
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.52141
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      127(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28064
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.419
_diffrn_reflns_theta_max         76.985
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5929
_reflns_number_gt                5325
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0817P)²+1.4557P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00054(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5929
_refine_ls_number_parameters     335
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_ref         0.1561
_refine_ls_wR_factor_gt          0.1516
_refine_ls_goodness_of_fit_ref   1.276
_refine_ls_restrained_S_all      1.276
_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
Co33 Co 0.30869(3) 0.70620(3) 0.73293(3) 0.02236(16) Uani 1 1 d . . . . .
Cl35 Cl 0.30047(5) 0.56406(4) 0.78541(4) 0.02699(18) Uani 1 1 d . . . . .
Cl34 Cl 0.25778(5) 0.82065(5) 0.81785(5) 0.03013(19) Uani 1 1 d . . . . .
N8 N 0.47783(17) 0.73475(16) 0.75777(16) 0.0241(5) Uani 1 1 d . . . . .
N6 N 0.34489(18) 0.78160(15) 0.62956(16) 0.0234(5) Uani 1 1 d . . . . .
N21 N 0.17527(18) 0.69159(16) 0.63475(16) 0.0255(5) Uani 1 1 d . . . . .
C1 C 0.4377(2) 0.82115(18) 0.63190(18) 0.0235(6) Uani 1 1 d . . . . .
C5 C 0.2740(2) 0.79383(17) 0.56192(19) 0.0243(6) Uani 1 1 d . . . . .
C9 C 0.6180(2) 0.8337(2) 0.7142(2) 0.0291(6) Uani 1 1 d . . . . .
H9A H 0.6139 0.8982 0.7276 0.044 Uiso 1 1 calc R U . . .
H9B H 0.6483 0.8259 0.6594 0.044 Uiso 1 1 calc R U . . .
H9C H 0.6613 0.8031 0.7606 0.044 Uiso 1 1 calc R U . . .
C7 C 0.5119(2) 0.79383(17) 0.70666(19) 0.0238(6) Uani 1 1 d . . . . .
C10 C 0.5466(2) 0.70403(18) 0.8303(2) 0.0259(6) Uani 1 1 d . . . . .
C20 C 0.1771(2) 0.74012(19) 0.56673(19) 0.0252(6) Uani 1 1 d . . . . .
C28 C 0.0987(2) 0.5428(2) 0.6113(2) 0.0298(6) Uani 1 1 d . . . . .
C2 C 0.4612(2) 0.87915(19) 0.56651(19) 0.0259(6) Uani 1 1 d . . . . .
H2 H 0.5259 0.9095 0.5699 0.031 Uiso 1 1 calc R U . . .
C4 C 0.2936(2) 0.84846(19) 0.49265(19) 0.0273(6) Uani 1 1 d . . . . .
H4 H 0.2434 0.8558 0.4443 0.033 Uiso 1 1 calc R U . . .
C18 C 0.5249(2) 0.85431(19) 0.9097(2) 0.0295(6) Uani 1 1 d . . . . .
H18A H 0.4772 0.8668 0.8572 0.035 Uiso 1 1 calc R U . . .
H18B H 0.5814 0.8993 0.9119 0.035 Uiso 1 1 calc R U . . .
C11 C 0.5894(2) 0.61723(19) 0.8253(2) 0.0279(6) Uani 1 1 d . . . . .
C23 C 0.0915(2) 0.6307(2) 0.6451(2) 0.0286(6) Uani 1 1 d . . . . .
C3 C 0.3882(2) 0.89186(19) 0.49590(19) 0.0279(6) Uani 1 1 d . . . . .
H3 H 0.4032 0.9304 0.4498 0.033 Uiso 1 1 calc R U . . .
C15 C 0.5706(2) 0.7604(2) 0.9022(2) 0.0280(6) Uani 1 1 d . . . . .
C16 C 0.5679(2) 0.5584(2) 0.7462(2) 0.0302(6) Uani 1 1 d . . . . .
H16A H 0.5004 0.5756 0.7154 0.036 Uiso 1 1 calc R U . . .
H16B H 0.5630 0.4946 0.7647 0.036 Uiso 1 1 calc R U . . .
C31 C 0.1870(2) 0.5191(2) 0.5585(2) 0.0339(7) Uani 1 1 d . . . . .
H31A H 0.2531 0.5319 0.5939 0.041 Uiso 1 1 calc R U . . .
H31B H 0.1833 0.5592 0.5073 0.041 Uiso 1 1 calc R U . . .
C14 C 0.6422(2) 0.7281(2) 0.9686(2) 0.0318(6) Uani 1 1 d . . . . .
H14 H 0.6602 0.7649 1.0179 0.038 Uiso 1 1 calc R U . . .
C12 C 0.6609(2) 0.5891(2) 0.8932(2) 0.0327(7) Uani 1 1 d . . . . .
H12 H 0.6920 0.5312 0.8905 0.039 Uiso 1 1 calc R U . . .
C22 C 0.0943(2) 0.7448(2) 0.4928(2) 0.0321(6) Uani 1 1 d . . . . .
H22A H 0.1214 0.7222 0.4402 0.048 Uiso 1 1 calc R U . . .
H22B H 0.0718 0.8076 0.4839 0.048 Uiso 1 1 calc R U . . .
H22C H 0.0354 0.7077 0.5058 0.048 Uiso 1 1 calc R U . . .
C27 C 0.0229(2) 0.4806(2) 0.6293(2) 0.0372(7) Uani 1 1 d . . . . .
H27 H 0.0256 0.4209 0.6072 0.045 Uiso 1 1 calc R U . . .
C13 C 0.6871(2) 0.6436(2) 0.9640(2) 0.0341(7) Uani 1 1 d . . . . .
H13 H 0.7359 0.6233 1.0096 0.041 Uiso 1 1 calc R U . . .
C19 C 0.4664(3) 0.8659(2) 0.9892(2) 0.0363(7) Uani 1 1 d . . . . .
H19A H 0.4058 0.8260 0.9845 0.054 Uiso 1 1 calc R U . . .
H19B H 0.4438 0.9287 0.9931 0.054 Uiso 1 1 calc R U . . .
H19C H 0.5119 0.8502 1.0413 0.054 Uiso 1 1 calc R U . . .
C32 C 0.1888(3) 0.4216(2) 0.5276(2) 0.0398(8) Uani 1 1 d . . . . .
H32A H 0.2473 0.4130 0.4931 0.060 Uiso 1 1 calc R U . . .
H32B H 0.1241 0.4080 0.4920 0.060 Uiso 1 1 calc R U . . .
H32C H 0.1963 0.3811 0.5777 0.060 Uiso 1 1 calc R U . . .
C17 C 0.6513(2) 0.5664(2) 0.6845(2) 0.0384(7) Uani 1 1 d . . . . .
H17A H 0.6317 0.5303 0.6326 0.058 Uiso 1 1 calc R U . . .
H17B H 0.7171 0.5442 0.7131 0.058 Uiso 1 1 calc R U . . .
H17C H 0.6588 0.6298 0.6682 0.058 Uiso 1 1 calc R U . . .
C24 C 0.0111(2) 0.6572(2) 0.6925(2) 0.0346(7) Uani 1 1 d . . . . .
C25 C -0.0622(2) 0.5915(3) 0.7089(2) 0.0417(8) Uani 1 1 d . . . . .
H25 H -0.1175 0.6073 0.7417 0.050 Uiso 1 1 calc R U . . .
C26 C -0.0555(3) 0.5039(2) 0.6783(3) 0.0422(8) Uani 1 1 d . . . . .
H26 H -0.1051 0.4601 0.6911 0.051 Uiso 1 1 calc R U . . .
C29 C 0.0004(3) 0.7533(2) 0.7227(3) 0.0437(8) Uani 1 1 d . . . . .
H29A H 0.0331 0.7577 0.7829 0.052 Uiso 1 1 calc R U . . .
H29B H 0.0402 0.7927 0.6866 0.052 Uiso 1 1 calc R U . . .
C30 C -0.1035(4) 0.7887(4) 0.7202(7) 0.134(4) Uani 1 1 d . . . . .
H30A H -0.1411 0.7756 0.6637 0.201 Uiso 1 1 calc R U . . .
H30B H -0.1007 0.8541 0.7294 0.201 Uiso 1 1 calc R U . . .
H30C H -0.1391 0.7602 0.7659 0.201 Uiso 1 1 calc R U . . .
O1 O 0.1099(5) 0.9844(5) 0.4977(5) 0.146(2) Uiso 1 1 d . . . . .
C90 C 0.0582(4) 1.0027(4) 0.5674(4) 0.0748(14) Uiso 1 1 d . . . . .
C91 C -0.0527(6) 0.9840(5) 0.5663(5) 0.106(2) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co33 N6 2.048(2) . ?
Co33 N21 2.201(2) . ?
Co33 N8 2.233(2) . ?
Co33 Cl35 2.2635(8) . ?
Co33 Cl34 2.2855(8) . ?
N8 C7 1.289(4) . ?
N8 C10 1.440(4) . ?
N6 C5 1.338(4) . ?
N6 C1 1.338(4) . ?
N21 C20 1.280(4) . ?
N21 C23 1.435(4) . ?
C1 C2 1.387(4) . ?
C1 C7 1.489(4) . ?
C5 C4 1.390(4) . ?
C5 C20 1.498(4) . ?
C9 C7 1.492(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C15 1.403(4) . ?
C10 C11 1.406(4) . ?
C20 C22 1.494(4) . ?
C28 C27 1.396(4) . ?
C28 C23 1.411(4) . ?
C28 C31 1.516(4) . ?
C2 C3 1.389(4) . ?
C2 H2 0.9500 . ?
C4 C3 1.383(4) . ?
C4 H4 0.9500 . ?
C18 C15 1.521(4) . ?
C18 C19 1.524(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C11 C12 1.397(4) . ?
C11 C16 1.508(4) . ?
C23 C24 1.393(4) . ?
C3 H3 0.9500 . ?
C15 C14 1.402(4) . ?
C16 C17 1.521(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C31 C32 1.522(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C14 C13 1.386(5) . ?
C14 H14 0.9500 . ?
C12 C13 1.380(5) . ?
C12 H12 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C27 C26 1.376(5) . ?
C27 H27 0.9500 . ?
C13 H13 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C24 C25 1.403(5) . ?
C24 C29 1.509(5) . ?
C25 C26 1.387(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C29 C30 1.445(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
O1 C91 1.269(9) 3_576 ?
O1 C90 1.358(8) . ?
C90 C91 1.465(9) . ?
C91 O1 1.269(9) 3_576 ?

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
N6 Co33 N21 74.79(9) . . ?
N6 Co33 N8 74.51(9) . . ?
N21 Co33 N8 146.23(9) . . ?
N6 Co33 Cl35 144.28(7) . . ?
N21 Co33 Cl35 95.49(7) . . ?
N8 Co33 Cl35 101.24(6) . . ?
N6 Co33 Cl34 98.65(7) . . ?
N21 Co33 Cl34 102.66(6) . . ?
N8 Co33 Cl34 95.54(6) . . ?
Cl35 Co33 Cl34 117.07(3) . . ?
C7 N8 C10 118.1(2) . . ?
C7 N8 Co33 114.52(19) . . ?
C10 N8 Co33 126.75(18) . . ?
C5 N6 C1 120.6(2) . . ?
C5 N6 Co33 119.67(19) . . ?
C1 N6 Co33 119.6(2) . . ?
C20 N21 C23 121.5(3) . . ?
C20 N21 Co33 115.99(19) . . ?
C23 N21 Co33 122.53(19) . . ?
N6 C1 C2 121.0(3) . . ?
N6 C1 C7 114.4(2) . . ?
C2 C1 C7 124.5(2) . . ?
N6 C5 C4 121.4(3) . . ?
N6 C5 C20 113.9(2) . . ?
C4 C5 C20 124.6(3) . . ?
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 . . ?
N8 C7 C1 115.4(2) . . ?
N8 C7 C9 126.2(3) . . ?
C1 C7 C9 118.3(2) . . ?
C15 C10 C11 122.1(3) . . ?
C15 C10 N8 120.3(2) . . ?
C11 C10 N8 117.6(3) . . ?
N21 C20 C22 126.1(3) . . ?
N21 C20 C5 115.1(3) . . ?
C22 C20 C5 118.8(3) . . ?
C27 C28 C23 117.4(3) . . ?
C27 C28 C31 122.9(3) . . ?
C23 C28 C31 119.8(3) . . ?
C1 C2 C3 118.6(3) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C3 C4 C5 118.3(3) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
C15 C18 C19 113.3(2) . . ?
C15 C18 H18A 108.9 . . ?
C19 C18 H18A 108.9 . . ?
C15 C18 H18B 108.9 . . ?
C19 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C12 C11 C10 117.8(3) . . ?
C12 C11 C16 119.8(3) . . ?
C10 C11 C16 122.1(3) . . ?
C24 C23 C28 122.5(3) . . ?
C24 C23 N21 120.0(3) . . ?
C28 C23 N21 117.3(3) . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C14 C15 C10 117.4(3) . . ?
C14 C15 C18 119.4(3) . . ?
C10 C15 C18 123.2(3) . . ?
C11 C16 C17 112.4(2) . . ?
C11 C16 H16A 109.1 . . ?
C17 C16 H16A 109.1 . . ?
C11 C16 H16B 109.1 . . ?
C17 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
C28 C31 C32 115.2(3) . . ?
C28 C31 H31A 108.5 . . ?
C32 C31 H31A 108.5 . . ?
C28 C31 H31B 108.5 . . ?
C32 C31 H31B 108.5 . . ?
H31A C31 H31B 107.5 . . ?
C13 C14 C15 121.5(3) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C13 C12 C11 121.3(3) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C26 C27 C28 121.4(3) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 H27 119.3 . . ?
C12 C13 C14 119.8(3) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C24 C25 117.3(3) . . ?
C23 C24 C29 121.8(3) . . ?
C25 C24 C29 120.9(3) . . ?
C26 C25 C24 121.3(3) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C27 C26 C25 120.0(3) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C30 C29 C24 116.6(3) . . ?
C30 C29 H29A 108.1 . . ?
C24 C29 H29A 108.1 . . ?
C30 C29 H29B 108.1 . . ?
C24 C29 H29B 108.1 . . ?
H29A C29 H29B 107.3 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C91 O1 C90 104.7(7) 3_576 . ?
O1 C90 C91 121.2(6) . . ?
O1 C91 C90 116.0(7) 3_576 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N6 C1 C2 3.1(4) . . . . ?
Co33 N6 C1 C2 -174.2(2) . . . . ?
C5 N6 C1 C7 -174.0(2) . . . . ?
Co33 N6 C1 C7 8.7(3) . . . . ?
C1 N6 C5 C4 -0.8(4) . . . . ?
Co33 N6 C5 C4 176.5(2) . . . . ?
C1 N6 C5 C20 176.2(2) . . . . ?
Co33 N6 C5 C20 -6.6(3) . . . . ?
C10 N8 C7 C1 178.7(2) . . . . ?
Co33 N8 C7 C1 -9.6(3) . . . . ?
C10 N8 C7 C9 0.9(4) . . . . ?
Co33 N8 C7 C9 172.6(2) . . . . ?
N6 C1 C7 N8 1.4(4) . . . . ?
C2 C1 C7 N8 -175.6(3) . . . . ?
N6 C1 C7 C9 179.3(2) . . . . ?
C2 C1 C7 C9 2.3(4) . . . . ?
C7 N8 C10 C15 73.6(4) . . . . ?
Co33 N8 C10 C15 -97.0(3) . . . . ?
C7 N8 C10 C11 -105.3(3) . . . . ?
Co33 N8 C10 C11 84.2(3) . . . . ?
C23 N21 C20 C22 3.2(4) . . . . ?
Co33 N21 C20 C22 -177.6(2) . . . . ?
C23 N21 C20 C5 -174.6(2) . . . . ?
Co33 N21 C20 C5 4.6(3) . . . . ?
N6 C5 C20 N21 0.9(4) . . . . ?
C4 C5 C20 N21 177.7(3) . . . . ?
N6 C5 C20 C22 -177.1(2) . . . . ?
C4 C5 C20 C22 -0.3(4) . . . . ?
N6 C1 C2 C3 -3.3(4) . . . . ?
C7 C1 C2 C3 173.5(3) . . . . ?
N6 C5 C4 C3 -1.3(4) . . . . ?
C20 C5 C4 C3 -177.9(3) . . . . ?
C15 C10 C11 C12 -2.5(4) . . . . ?
N8 C10 C11 C12 176.3(2) . . . . ?
C15 C10 C11 C16 -176.9(3) . . . . ?
N8 C10 C11 C16 1.9(4) . . . . ?
C27 C28 C23 C24 -2.0(5) . . . . ?
C31 C28 C23 C24 178.6(3) . . . . ?
C27 C28 C23 N21 173.3(3) . . . . ?
C31 C28 C23 N21 -6.1(4) . . . . ?
C20 N21 C23 C24 -97.3(4) . . . . ?
Co33 N21 C23 C24 83.5(3) . . . . ?
C20 N21 C23 C28 87.3(3) . . . . ?
Co33 N21 C23 C28 -91.9(3) . . . . ?
C5 C4 C3 C2 1.0(4) . . . . ?
C1 C2 C3 C4 1.2(4) . . . . ?
C11 C10 C15 C14 1.9(4) . . . . ?
N8 C10 C15 C14 -176.8(3) . . . . ?
C11 C10 C15 C18 -179.5(3) . . . . ?
N8 C10 C15 C18 1.7(4) . . . . ?
C19 C18 C15 C14 -59.6(4) . . . . ?
C19 C18 C15 C10 121.9(3) . . . . ?
C12 C11 C16 C17 -79.1(4) . . . . ?
C10 C11 C16 C17 95.2(3) . . . . ?
C27 C28 C31 C32 -1.1(5) . . . . ?
C23 C28 C31 C32 178.3(3) . . . . ?
C10 C15 C14 C13 -0.4(4) . . . . ?
C18 C15 C14 C13 -179.0(3) . . . . ?
C10 C11 C12 C13 1.4(4) . . . . ?
C16 C11 C12 C13 176.0(3) . . . . ?
C23 C28 C27 C26 -0.2(5) . . . . ?
C31 C28 C27 C26 179.2(3) . . . . ?
C11 C12 C13 C14 0.1(5) . . . . ?
C15 C14 C13 C12 -0.6(5) . . . . ?
C28 C23 C24 C25 2.4(5) . . . . ?
N21 C23 C24 C25 -172.8(3) . . . . ?
C28 C23 C24 C29 -175.5(3) . . . . ?
N21 C23 C24 C29 9.3(5) . . . . ?
C23 C24 C25 C26 -0.7(5) . . . . ?
C29 C24 C25 C26 177.2(4) . . . . ?
C28 C27 C26 C25 1.8(6) . . . . ?
C24 C25 C26 C27 -1.3(6) . . . . ?
C23 C24 C29 C30 142.2(6) . . . . ?
C25 C24 C29 C30 -35.7(7) . . . . ?
C91 O1 C90 C91 46.6(10) 3_576 . . . ?
O1 C90 C91 O1 -51.4(11) . . . 3_576 ?

_refine_diff_density_max         0.866
_refine_diff_density_min         -1.040
_refine_diff_density_rms         0.095



