# Supplementary Information (SI) for ChemComm.
# 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_0998_sw_jsa1
_database_code_depnum_ccdc_archive 'CCDC 2363972'
loop_
_audit_author_name
_audit_author_address
'Sophie Anferov'
;Uchicago
United States of America
;
_audit_update_record             
;
2024-06-19 deposited with the CCDC.	2024-08-07 downloaded from the CCDC.
;
_audit_creation_date             2023-05-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        '[[tBu,TolDHP]CoOK]2'
_chemical_formula_moiety         'C28 H34 Co K N5 O'
_chemical_formula_sum            'C28 H34 Co K N5 O'
_chemical_formula_weight         554.63
_chemical_melting_point          ?
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.153(7)
_cell_length_b                   11.686(8)
_cell_length_c                   13.651(10)
_cell_angle_alpha                89.533(19)
_cell_angle_beta                 73.197(17)
_cell_angle_gamma                64.696(15)
_cell_volume                     1389.1(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1128
_cell_measurement_temperature    100.02
_cell_measurement_theta_max      22.41
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.831
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_correction_T_min  0.4624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1297 before and 0.0892 after correction.
The Ratio of minimum to maximum transmission is 0.6210.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             582
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 -1.00 0.0600
0.00 -1.00 1.00 0.0100
0.00 -1.00 0.00 0.0580
0.00 0.00 -1.00 0.1090
1.00 1.00 0.00 0.0270
-1.00 -1.00 0.00 0.0370
1.00 0.00 -1.00 0.0720
1.00 -1.00 0.00 0.0390
-1.00 1.00 -1.00 0.0430
0.00 -1.00 -1.00 0.0830
1.00 1.00 -1.00 0.0680

_exptl_crystal_size_max          0.242
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.052
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2607
_diffrn_reflns_av_unetI/netI     0.2678
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14083
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        23.459
_diffrn_reflns_theta_max         23.459
_diffrn_reflns_theta_min         2.283
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            CMOS
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'INCOATEC ImuS'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1757
_reflns_number_total             4025
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'APEX4, v.2021.4-0 (Bruker AXS Inc., 2021)'
_computing_data_collection       'APEX3 v.2015.9-0 (Bruker AXS Inc., 2015)'
_computing_data_reduction        'APEX4, v.2021.4-0 (Bruker AXS Inc., 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL-2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'XT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         1.758
_refine_diff_density_min         -0.990
_refine_diff_density_rms         0.179
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         4025
_refine_ls_number_restraints     216
_refine_ls_R_factor_all          0.2880
_refine_ls_R_factor_gt           0.1435
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3264
_refine_ls_wR_factor_ref         0.4058
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(C00Z) \\sim Ueq, Uanis(C00I) \\sim Ueq, Uanis(N007) \\sim Ueq,
Uanis(C00L) \\sim Ueq, Uanis(C00U) \\sim Ueq, Uanis(C00A) \\sim Ueq,
Uanis(C00B) \\sim Ueq, Uanis(C00W) \\sim Ueq, Uanis(C00H) \\sim Ueq,
Uanis(C00V) \\sim Ueq, Uanis(O003) \\sim Ueq, Uanis(K002) \\sim Ueq,
Uanis(C00S) \\sim Ueq, Uanis(Co01) \\sim Ueq, Uanis(N006) \\sim Ueq,
Uanis(C00Q) \\sim Ueq, Uanis(C00T) \\sim Ueq, Uanis(C00O) \\sim Ueq,
Uanis(C00N) \\sim Ueq, Uanis(C00G) \\sim Ueq, Uanis(C00K) \\sim Ueq,
Uanis(C00P) \\sim Ueq, Uanis(C00R) \\sim Ueq, Uanis(C00J) \\sim Ueq,
Uanis(C00M) \\sim Ueq, Uanis(C00D) \\sim Ueq, Uanis(C00X) \\sim Ueq,
Uanis(C00Y) \\sim Ueq, Uanis(C009) \\sim Ueq, Uanis(C00F) \\sim Ueq,
Uanis(N005) \\sim Ueq, Uanis(N004) \\sim Ueq, Uanis(N008) \\sim Ueq,
Uanis(C010) \\sim Ueq, Uanis(C00C) \\sim Ueq, Uanis(C00E) \\sim Ueq: with sigma
of 0.1 and sigma for terminal atoms of 0.2
Uanis(N008) = Uanis(N006) = Uanis(N005)
Uanis(C009) = Uanis(C00I) = Uanis(C00Q) = Uanis(C00C)
Uanis(C00A) = Uanis(C00E)
Uanis(C00R) = Uanis(C00Y)
Uanis(C00J) = Uanis(C00V) = Uanis(C00N) = Uanis(C00W) = Uanis(C00M) =
Uanis(C00K) = Uanis(C00O)
2.a Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00G(H00G), C00H(H00H), C00K(H00K), C00L(H00L), C00O(H00O),
 C00P(H00P), C00S(H00S)
2.b Idealised Me refined as rotating group:
 C00N(H00A,H00B,H00C), C00T(H00D,H00E,H00I), C00U(H00N,H00Q,H00R), C00V(H00T,
 H00U,H00V), C00W(H00W,H00X,H00Y), C00X(H00Z,H,HA), C00Z(H00,HB,HC), C010(H01A,
 H01B,H01C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Co01 Co 0.6108(2) 0.6911(2) 0.45589(19) 0.0379(9) Uani 1 1 d . U . . .
K002 K 0.5909(4) 0.4454(4) 0.3590(3) 0.0473(12) Uani 1 1 d . U . . .
O003 O 0.6684(12) 0.5218(11) 0.5004(9) 0.047(3) Uani 1 1 d . U . . .
N004 N 0.3852(14) 0.8482(12) 0.6490(10) 0.034(3) Uani 1 1 d . U . . .
N005 N 0.7061(14) 0.6550(12) 0.3083(11) 0.038(2) Uani 1 1 d . U . . .
N006 N 0.5243(15) 0.8083(12) 0.5820(11) 0.038(2) Uani 1 1 d . U . . .
N007 N 0.6339(15) 0.6654(12) 0.2351(11) 0.042(4) Uani 1 1 d . U . . .
N008 N 0.4081(14) 0.7493(12) 0.4423(11) 0.038(2) Uani 1 1 d . U . . .
C009 C 0.1291(17) 0.8758(15) 0.7103(13) 0.035(2) Uani 1 1 d . U . . .
C00A C 0.2747(17) 0.8080(15) 0.5210(12) 0.033(3) Uani 1 1 d . U . . .
C00B C 0.2702(17) 0.8414(14) 0.6230(13) 0.034(4) Uani 1 1 d . U . . .
C00C C -0.1272(17) 0.9276(15) 0.8914(13) 0.035(2) Uani 1 1 d . U . . .
C00D C 0.4848(16) 0.6999(15) 0.2561(12) 0.029(4) Uani 1 1 d . U . . .
C00E C 0.3698(17) 0.7482(15) 0.3534(12) 0.033(3) Uani 1 1 d . U . . .
C00F C 0.3073(18) 0.6345(16) 0.0650(14) 0.044(5) Uani 1 1 d . U . . .
H00F H 0.239022 0.599408 0.063206 0.053 Uiso 1 1 calc R U . . .
C00G C 0.0856(18) 0.9669(15) 0.7927(13) 0.037(4) Uani 1 1 d . U . . .
H00G H 0.146580 1.010531 0.790314 0.044 Uiso 1 1 calc R U . . .
C00H C -0.0811(17) 0.8344(16) 0.8102(12) 0.039(4) Uani 1 1 d . U . . .
H00H H -0.137506 0.786250 0.814612 0.047 Uiso 1 1 calc R U . . .
C00I C 0.4425(17) 0.6914(15) 0.1612(13) 0.035(2) Uani 1 1 d . U . . .
C00J C 0.2077(19) 0.8046(17) 0.3782(15) 0.0440(19) Uani 1 1 d . U . . .
H00J H 0.162(17) 0.801(13) 0.324(13) 0.053 Uiso 1 1 d . U . . .
C00K C 0.0392(18) 0.8089(17) 0.7257(15) 0.0440(19) Uani 1 1 d . U . . .
H00K H 0.065323 0.742482 0.673637 0.053 Uiso 1 1 calc R U . . .
C00L C 0.478(2) 0.7165(15) -0.0198(13) 0.047(5) Uani 1 1 d . U . . .
H00L H 0.526370 0.742041 -0.080348 0.056 Uiso 1 1 calc R U . . .
C00M C 0.1461(19) 0.8383(18) 0.4841(15) 0.0440(19) Uani 1 1 d . U . . .
H00M H 0.057(17) 0.877(14) 0.514(12) 0.053 Uiso 1 1 d . U . . .
C00N C 0.7465(17) 0.7275(16) 0.6446(14) 0.0440(19) Uani 1 1 d . U . . .
H00A H 0.698726 0.690714 0.700429 0.066 Uiso 1 1 calc R U . . .
H00B H 0.822068 0.746023 0.663646 0.066 Uiso 1 1 calc R U . . .
H00C H 0.797882 0.666610 0.581157 0.066 Uiso 1 1 calc R U . . .
C00O C 0.3390(17) 0.6447(16) 0.1583(14) 0.0440(19) Uani 1 1 d . U . . .
H00O H 0.289276 0.619497 0.218647 0.053 Uiso 1 1 calc R U . . .
C00P C -0.0379(19) 0.9959(15) 0.8751(14) 0.040(4) Uani 1 1 d . U . . .
H00P H -0.067328 1.065627 0.925137 0.047 Uiso 1 1 calc R U . . .
C00Q C 0.3713(17) 0.6729(15) -0.0204(13) 0.035(2) Uani 1 1 d . U . . .
C00R C 0.6264(18) 0.8478(16) 0.6273(14) 0.042(3) Uani 1 1 d . U . . .
C00S C 0.512(2) 0.7226(15) 0.0699(15) 0.049(5) Uani 1 1 d . U . . .
H00S H 0.588648 0.749770 0.068539 0.059 Uiso 1 1 calc R U . . .
C00T C 0.876(2) 0.7481(18) 0.2253(14) 0.055(5) Uani 1 1 d . U . . .
H00D H 0.829235 0.776238 0.170428 0.083 Uiso 1 1 calc R U . . .
H00E H 0.983129 0.733777 0.200515 0.083 Uiso 1 1 calc R U . . .
H00I H 0.819406 0.813984 0.285645 0.083 Uiso 1 1 calc R U . . .
C00U C 0.939(2) 0.5214(18) 0.1655(16) 0.065(6) Uani 1 1 d . U . . .
H00N H 0.928672 0.445584 0.189707 0.097 Uiso 1 1 calc R U . . .
H00Q H 1.048129 0.499761 0.134385 0.097 Uiso 1 1 calc R U . . .
H00R H 0.886088 0.551302 0.114030 0.097 Uiso 1 1 calc R U . . .
C00V C 0.6920(18) 0.9130(16) 0.5424(14) 0.0440(19) Uani 1 1 d . U . . .
H00T H 0.754735 0.851707 0.479521 0.066 Uiso 1 1 calc R U . . .
H00U H 0.755709 0.943762 0.565189 0.066 Uiso 1 1 calc R U . . .
H00V H 0.607611 0.985360 0.528246 0.066 Uiso 1 1 calc R U . . .
C00W C 0.5331(17) 0.9431(16) 0.7244(14) 0.0440(19) Uani 1 1 d . U . . .
H00W H 0.447755 1.015553 0.711258 0.066 Uiso 1 1 calc R U . . .
H00X H 0.598652 0.973490 0.744985 0.066 Uiso 1 1 calc R U . . .
H00Y H 0.492389 0.901828 0.779944 0.066 Uiso 1 1 calc R U . . .
C00X C 0.330(2) 0.6652(17) -0.1195(14) 0.057(5) Uani 1 1 d . U . . .
H00Z H 0.324468 0.584474 -0.129104 0.086 Uiso 1 1 calc R U . . .
H H 0.408584 0.669572 -0.179027 0.086 Uiso 1 1 calc R U . . .
HA H 0.230019 0.736764 -0.113433 0.086 Uiso 1 1 calc R U . . .
C00Y C 0.8694(18) 0.6247(16) 0.2550(14) 0.042(3) Uani 1 1 d . U . . .
C00Z C -0.258(2) 0.9484(19) 0.9859(15) 0.061(6) Uani 1 1 d . U . . .
H00 H -0.354206 0.987671 0.969680 0.092 Uiso 1 1 calc R U . . .
HB H -0.260305 1.004976 1.039787 0.092 Uiso 1 1 calc R U . . .
HC H -0.244059 0.866240 1.010313 0.092 Uiso 1 1 calc R U . . .
C010 C 0.9501(19) 0.5789(18) 0.3362(16) 0.058(6) Uani 1 1 d . U . . .
H01A H 0.898615 0.644229 0.396784 0.087 Uiso 1 1 calc R U . . .
H01B H 1.057464 0.563346 0.307402 0.087 Uiso 1 1 calc R U . . .
H01C H 0.946010 0.499499 0.356471 0.087 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
Co01 K002 3.586(5) 2_666 ?
Co01 K002 3.278(5) . ?
Co01 O003 1.956(12) . ?
Co01 N005 1.926(14) . ?
Co01 N006 1.935(14) . ?
Co01 N008 1.938(12) . ?
K002 O003 2.643(11) 2_666 ?
K002 O003 2.577(11) . ?
K002 N004 3.335(13) 2_666 ?
K002 N005 3.130(13) . ?
K002 N007 3.182(14) . ?
K002 N008 3.249(13) . ?
K002 C00A 3.328(17) 2_666 ?
K002 C00B 3.070(15) 2_666 ?
K002 C00D 3.170(16) . ?
K002 C00E 3.296(16) . ?
K002 C00X 3.266(18) 2_665 ?
N004 N006 1.322(17) . ?
N004 C00B 1.348(18) . ?
N005 N007 1.377(17) . ?
N005 C00Y 1.49(2) . ?
N006 C00R 1.567(19) . ?
N007 C00D 1.329(18) . ?
N008 C00A 1.354(19) . ?
N008 C00E 1.379(19) . ?
C009 C00B 1.47(2) . ?
C009 C00G 1.39(2) . ?
C009 C00K 1.41(2) . ?
C00A C00B 1.43(2) . ?
C00A C00M 1.44(2) . ?
C00C C00H 1.38(2) . ?
C00C C00P 1.42(2) . ?
C00C C00Z 1.49(2) . ?
C00D C00E 1.41(2) . ?
C00D C00I 1.49(2) . ?
C00E C00J 1.42(2) . ?
C00F H00F 0.9500 . ?
C00F C00O 1.42(2) . ?
C00F C00Q 1.34(2) . ?
C00G H00G 0.9500 . ?
C00G C00P 1.33(2) . ?
C00H H00H 0.9500 . ?
C00H C00K 1.34(2) . ?
C00I C00O 1.39(2) . ?
C00I C00S 1.38(2) . ?
C00J H00J 0.98(16) . ?
C00J C00M 1.38(2) . ?
C00K H00K 0.9500 . ?
C00L H00L 0.9500 . ?
C00L C00Q 1.38(2) . ?
C00L C00S 1.38(2) . ?
C00M H00M 0.79(14) . ?
C00N H00A 0.9800 . ?
C00N H00B 0.9800 . ?
C00N H00C 0.9800 . ?
C00N C00R 1.49(2) . ?
C00O H00O 0.9500 . ?
C00P H00P 0.9500 . ?
C00Q C00X 1.54(2) . ?
C00R C00V 1.53(2) . ?
C00R C00W 1.51(2) . ?
C00S H00S 0.9500 . ?
C00T H00D 0.9800 . ?
C00T H00E 0.9800 . ?
C00T H00I 0.9800 . ?
C00T C00Y 1.52(2) . ?
C00U H00N 0.9800 . ?
C00U H00Q 0.9800 . ?
C00U H00R 0.9800 . ?
C00U C00Y 1.50(2) . ?
C00V H00T 0.9800 . ?
C00V H00U 0.9800 . ?
C00V H00V 0.9800 . ?
C00W H00W 0.9800 . ?
C00W H00X 0.9800 . ?
C00W H00Y 0.9800 . ?
C00X H00Z 0.9800 . ?
C00X H 0.9800 . ?
C00X HA 0.9800 . ?
C00Y C010 1.52(2) . ?
C00Z H00 0.9800 . ?
C00Z HB 0.9800 . ?
C00Z HC 0.9800 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 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
K002 Co01 K002 65.36(13) . 2_666 ?
O003 Co01 K002 46.3(3) . 2_666 ?
O003 Co01 K002 51.8(3) . . ?
N005 Co01 K002 133.7(4) . 2_666 ?
N005 Co01 K002 68.3(4) . . ?
N005 Co01 O003 103.6(5) . . ?
N005 Co01 N006 149.4(6) . . ?
N005 Co01 N008 91.8(5) . . ?
N006 Co01 K002 140.4(4) . . ?
N006 Co01 K002 75.7(4) . 2_666 ?
N006 Co01 O003 105.0(5) . . ?
N006 Co01 N008 90.2(5) . . ?
N008 Co01 K002 71.9(4) . . ?
N008 Co01 K002 72.5(4) . 2_666 ?
N008 Co01 O003 107.4(5) . . ?
Co01 K002 N004 154.9(3) . 2_666 ?
Co01 K002 C00A 111.6(3) . 2_666 ?
Co01 K002 C00E 54.2(3) . . ?
O003 K002 Co01 36.6(3) . . ?
O003 K002 Co01 96.2(3) 2_666 . ?
O003 K002 O003 89.3(3) . 2_666 ?
O003 K002 N004 118.4(3) . 2_666 ?
O003 K002 N004 77.6(3) 2_666 2_666 ?
O003 K002 N005 63.7(4) . . ?
O003 K002 N005 125.6(4) 2_666 . ?
O003 K002 N007 123.7(4) 2_666 . ?
O003 K002 N007 88.0(4) . . ?
O003 K002 N008 74.5(3) 2_666 . ?
O003 K002 N008 64.0(3) . . ?
O003 K002 C00A 80.6(4) 2_666 2_666 ?
O003 K002 C00A 75.0(4) . 2_666 ?
O003 K002 C00B 89.9(4) 2_666 2_666 ?
O003 K002 C00B 98.8(4) . 2_666 ?
O003 K002 C00D 101.9(4) 2_666 . ?
O003 K002 C00D 98.4(4) . . ?
O003 K002 C00E 87.6(4) . . ?
O003 K002 C00E 79.2(4) 2_666 . ?
O003 K002 C00X 120.6(4) 2_666 2_665 ?
O003 K002 C00X 150.1(4) . 2_665 ?
N005 K002 Co01 34.9(3) . . ?
N005 K002 N004 156.5(3) . 2_666 ?
N005 K002 N007 25.2(3) . . ?
N005 K002 N008 51.5(3) . . ?
N005 K002 C00A 128.7(3) . 2_666 ?
N005 K002 C00D 44.7(3) . . ?
N005 K002 C00E 55.1(3) . . ?
N005 K002 C00X 96.1(4) . 2_665 ?
N007 K002 Co01 54.6(3) . . ?
N007 K002 N004 147.9(4) . 2_666 ?
N007 K002 N008 54.2(4) . . ?
N007 K002 C00A 150.6(4) . 2_666 ?
N007 K002 C00E 44.5(4) . . ?
N007 K002 C00X 77.0(4) . 2_665 ?
N008 K002 Co01 34.5(2) . . ?
N008 K002 N004 152.0(3) . 2_666 ?
N008 K002 C00A 131.6(4) . 2_666 ?
N008 K002 C00E 24.3(3) . . ?
N008 K002 C00X 122.1(4) . 2_665 ?
C00A K002 N004 43.6(3) 2_666 2_666 ?
C00B K002 Co01 134.5(3) 2_666 . ?
C00B K002 N004 23.8(3) 2_666 2_666 ?
C00B K002 N005 137.6(4) 2_666 . ?
C00B K002 N007 146.0(4) 2_666 . ?
C00B K002 N008 156.3(4) 2_666 . ?
C00B K002 C00A 25.5(4) 2_666 2_666 ?
C00B K002 C00D 159.2(4) 2_666 . ?
C00B K002 C00E 167.3(4) 2_666 . ?
C00B K002 C00X 81.1(5) 2_666 2_665 ?
C00D K002 Co01 61.8(3) . . ?
C00D K002 N004 143.1(4) . 2_666 ?
C00D K002 N007 24.2(3) . . ?
C00D K002 N008 44.4(4) . . ?
C00D K002 C00A 173.1(4) . 2_666 ?
C00D K002 C00E 25.2(4) . . ?
C00D K002 C00X 78.1(4) . 2_665 ?
C00E K002 N004 144.5(3) . 2_666 ?
C00E K002 C00A 153.4(4) . 2_666 ?
C00X K002 Co01 130.6(4) 2_665 . ?
C00X K002 N004 71.2(4) 2_665 2_666 ?
C00X K002 C00A 106.3(4) 2_665 2_666 ?
C00X K002 C00E 98.9(4) 2_665 . ?
Co01 O003 K002 91.6(4) . . ?
Co01 O003 K002 101.4(4) . 2_666 ?
K002 O003 K002 90.7(3) . 2_666 ?
N006 N004 K002 92.0(8) . 2_666 ?
N006 N004 C00B 121.7(13) . . ?
C00B N004 K002 67.0(8) . 2_666 ?
Co01 N005 K002 76.8(4) . . ?
N007 N005 Co01 126.7(10) . . ?
N007 N005 K002 79.5(7) . . ?
N007 N005 C00Y 108.7(13) . . ?
C00Y N005 Co01 124.3(10) . . ?
C00Y N005 K002 123.2(9) . . ?
N004 N006 Co01 126.9(9) . . ?
N004 N006 C00R 110.6(12) . . ?
C00R N006 Co01 121.7(10) . . ?
N005 N007 K002 75.3(8) . . ?
C00D N007 K002 77.4(9) . . ?
C00D N007 N005 124.7(14) . . ?
Co01 N008 K002 73.6(4) . . ?
C00A N008 Co01 124.7(11) . . ?
C00A N008 K002 126.0(10) . . ?
C00A N008 C00E 107.0(12) . . ?
C00E N008 Co01 128.2(11) . . ?
C00E N008 K002 79.8(9) . . ?
C00B C009 K002 60.0(8) . 2_666 ?
C00G C009 K002 132.6(10) . 2_666 ?
C00G C009 C00B 121.6(14) . . ?
C00G C009 C00K 113.9(16) . . ?
C00K C009 K002 77.5(10) . 2_666 ?
C00K C009 C00B 123.9(15) . . ?
N008 C00A K002 86.9(9) . 2_666 ?
N008 C00A C00B 122.4(13) . . ?
N008 C00A C00M 110.3(14) . . ?
C00B C00A K002 67.2(8) . 2_666 ?
C00B C00A C00M 127.2(15) . . ?
C00M C00A K002 122.9(11) . 2_666 ?
N004 C00B K002 89.2(8) . 2_666 ?
N004 C00B C009 114.1(14) . . ?
N004 C00B C00A 125.9(14) . . ?
C009 C00B K002 95.5(9) . 2_666 ?
C00A C00B K002 87.4(9) . 2_666 ?
C00A C00B C009 120.0(13) . . ?
C00H C00C C00P 113.6(15) . . ?
C00H C00C C00Z 121.1(15) . . ?
C00P C00C C00Z 125.3(16) . . ?
N007 C00D K002 78.5(9) . . ?
N007 C00D C00E 127.2(14) . . ?
N007 C00D C00I 112.4(13) . . ?
C00E C00D K002 82.4(9) . . ?
C00E C00D C00I 120.2(13) . . ?
C00I C00D K002 115.4(10) . . ?
N008 C00E K002 75.9(8) . . ?
N008 C00E C00D 120.8(13) . . ?
N008 C00E C00J 109.5(14) . . ?
C00D C00E K002 72.4(9) . . ?
C00D C00E C00J 129.7(15) . . ?
C00J C00E K002 125.3(11) . . ?
C00O C00F H00F 119.2 . . ?
C00Q C00F H00F 119.2 . . ?
C00Q C00F C00O 121.6(15) . . ?
C009 C00G H00G 118.5 . . ?
C00P C00G C009 123.0(15) . . ?
C00P C00G H00G 118.5 . . ?
C00C C00H H00H 118.5 . . ?
C00K C00H C00C 123.1(16) . . ?
C00K C00H H00H 118.5 . . ?
C00O C00I C00D 122.4(15) . . ?
C00S C00I C00D 121.1(14) . . ?
C00S C00I C00O 116.4(15) . . ?
C00E C00J H00J 119(9) . . ?
C00M C00J C00E 107.4(15) . . ?
C00M C00J H00J 133(9) . . ?
K002 C00K H00K 59.2 2_666 . ?
C009 C00K K002 79.4(9) . 2_666 ?
C009 C00K H00K 118.4 . . ?
C00H C00K K002 132.2(11) . 2_666 ?
C00H C00K C009 123.2(17) . . ?
C00H C00K H00K 118.4 . . ?
C00Q C00L H00L 120.5 . . ?
C00S C00L H00L 120.5 . . ?
C00S C00L C00Q 119.1(17) . . ?
C00A C00M H00M 129(10) . . ?
C00J C00M C00A 105.7(15) . . ?
C00J C00M H00M 124(10) . . ?
H00A C00N H00B 109.5 . . ?
H00A C00N H00C 109.5 . . ?
H00B C00N H00C 109.5 . . ?
C00R C00N H00A 109.5 . . ?
C00R C00N H00B 109.5 . . ?
C00R C00N H00C 109.5 . . ?
C00F C00O H00O 120.1 . . ?
C00I C00O C00F 119.9(16) . . ?
C00I C00O H00O 120.1 . . ?
C00C C00P H00P 118.5 . . ?
C00G C00P C00C 123.0(16) . . ?
C00G C00P H00P 118.5 . . ?
C00F C00Q C00L 119.3(15) . . ?
C00F C00Q C00X 120.4(15) . . ?
C00L C00Q C00X 120.3(16) . . ?
C00N C00R N006 106.5(12) . . ?
C00N C00R C00V 112.8(14) . . ?
C00N C00R C00W 112.6(15) . . ?
C00V C00R N006 103.7(13) . . ?
C00W C00R N006 112.2(12) . . ?
C00W C00R C00V 108.7(14) . . ?
C00I C00S C00L 123.5(17) . . ?
C00I C00S H00S 118.2 . . ?
C00L C00S H00S 118.3 . . ?
H00D C00T H00E 109.5 . . ?
H00D C00T H00I 109.5 . . ?
H00E C00T H00I 109.5 . . ?
C00Y C00T H00D 109.5 . . ?
C00Y C00T H00E 109.5 . . ?
C00Y C00T H00I 109.5 . . ?
H00N C00U H00Q 109.5 . . ?
H00N C00U H00R 109.5 . . ?
H00Q C00U H00R 109.5 . . ?
C00Y C00U H00N 109.5 . . ?
C00Y C00U H00Q 109.5 . . ?
C00Y C00U H00R 109.5 . . ?
C00R C00V H00T 109.5 . . ?
C00R C00V H00U 109.5 . . ?
C00R C00V H00V 109.5 . . ?
H00T C00V H00U 109.5 . . ?
H00T C00V H00V 109.5 . . ?
H00U C00V H00V 109.5 . . ?
C00R C00W H00W 109.5 . . ?
C00R C00W H00X 109.5 . . ?
C00R C00W H00Y 109.5 . . ?
H00W C00W H00X 109.5 . . ?
H00W C00W H00Y 109.5 . . ?
H00X C00W H00Y 109.5 . . ?
K002 C00X H00Z 64.9 2_665 . ?
K002 C00X H 54.2 2_665 . ?
K002 C00X HA 96.6 2_665 . ?
C00Q C00X K002 153.3(11) . 2_665 ?
C00Q C00X H00Z 109.5 . . ?
C00Q C00X H 109.5 . . ?
C00Q C00X HA 109.5 . . ?
H00Z C00X H 109.5 . . ?
H00Z C00X HA 109.5 . . ?
H C00X HA 109.5 . . ?
N005 C00Y C00T 107.8(13) . . ?
N005 C00Y C00U 111.1(13) . . ?
N005 C00Y C010 105.2(14) . . ?
C00T C00Y C010 108.6(14) . . ?
C00U C00Y C00T 113.7(16) . . ?
C00U C00Y C010 109.9(16) . . ?
C00C C00Z H00 109.5 . . ?
C00C C00Z HB 109.5 . . ?
C00C C00Z HC 109.5 . . ?
H00 C00Z HB 109.5 . . ?
H00 C00Z HC 109.5 . . ?
HB C00Z HC 109.5 . . ?
C00Y C010 H01A 109.5 . . ?
C00Y C010 H01B 109.5 . . ?
C00Y C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?

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
Co01 N005 N007 K002 -64.7(9) . . . . ?
Co01 N005 N007 C00D -2(2) . . . . ?
Co01 N005 C00Y C00T -94.4(15) . . . . ?
Co01 N005 C00Y C00U 140.4(13) . . . . ?
Co01 N005 C00Y C010 21.4(18) . . . . ?
Co01 N006 C00R C00N -58.0(16) . . . . ?
Co01 N006 C00R C00V 61.3(15) . . . . ?
Co01 N006 C00R C00W 178.3(11) . . . . ?
Co01 N008 C00A K002 -56.0(10) . . . 2_666 ?
Co01 N008 C00A C00B 4(2) . . . . ?
Co01 N008 C00A C00M 180.0(11) . . . . ?
Co01 N008 C00E K002 59.5(10) . . . . ?
Co01 N008 C00E C00D 0(2) . . . . ?
Co01 N008 C00E C00J -177.6(11) . . . . ?
K002 N004 N006 Co01 44.0(11) 2_666 . . . ?
K002 N004 N006 C00R -125.2(10) 2_666 . . . ?
K002 N004 C00B C009 95.6(12) 2_666 . . . ?
K002 N004 C00B C00A -86.1(15) 2_666 . . . ?
K002 N005 N007 C00D 62.9(14) . . . . ?
K002 N005 C00Y C00T 168.9(10) . . . . ?
K002 N005 C00Y C00U 43.8(19) . . . . ?
K002 N005 C00Y C010 -75.2(15) . . . . ?
K002 N007 C00D C00E 71.1(15) . . . . ?
K002 N007 C00D C00I -113.0(12) . . . . ?
K002 N008 C00A K002 38.5(9) . . . 2_666 ?
K002 N008 C00A C00B 98.9(15) . . . . ?
K002 N008 C00A C00M -85.5(16) . . . . ?
K002 N008 C00E C00D -59.2(13) . . . . ?
K002 N008 C00E C00J 123.0(12) . . . . ?
K002 C009 C00B N004 -91.5(12) 2_666 . . . ?
K002 C009 C00B C00A 90.1(13) 2_666 . . . ?
K002 C009 C00G C00P -100.2(17) 2_666 . . . ?
K002 C009 C00K C00H 133.9(16) 2_666 . . . ?
K002 C00A C00B N004 87.1(14) 2_666 . . . ?
K002 C00A C00B C009 -94.8(13) 2_666 . . . ?
K002 C00A C00M C00J -104.6(15) 2_666 . . . ?
K002 C00D C00E N008 60.9(13) . . . . ?
K002 C00D C00E C00J -121.7(17) . . . . ?
K002 C00D C00I C00O 51.5(18) . . . . ?
K002 C00D C00I C00S -124.4(14) . . . . ?
K002 C00E C00J C00M 85.0(16) . . . . ?
N004 N006 C00R C00N 111.9(14) . . . . ?
N004 N006 C00R C00V -128.9(13) . . . . ?
N004 N006 C00R C00W -11.8(18) . . . . ?
N005 N007 C00D K002 -61.9(13) . . . . ?
N005 N007 C00D C00E 9(2) . . . . ?
N005 N007 C00D C00I -174.8(13) . . . . ?
N006 N004 C00B K002 77.5(13) . . . 2_666 ?
N006 N004 C00B C009 173.1(13) . . . . ?
N006 N004 C00B C00A -9(2) . . . . ?
N007 N005 C00Y C00T 79.4(15) . . . . ?
N007 N005 C00Y C00U -45.8(18) . . . . ?
N007 N005 C00Y C010 -164.8(13) . . . . ?
N007 C00D C00E K002 -69.3(15) . . . . ?
N007 C00D C00E N008 -8(2) . . . . ?
N007 C00D C00E C00J 169.1(16) . . . . ?
N007 C00D C00I C00O 139.0(15) . . . . ?
N007 C00D C00I C00S -37(2) . . . . ?
N008 C00A C00B K002 -70.4(15) . . . 2_666 ?
N008 C00A C00B N004 17(2) . . . . ?
N008 C00A C00B C009 -165.2(14) . . . . ?
N008 C00A C00M C00J -5(2) . . . . ?
N008 C00E C00J C00M -1(2) . . . . ?
C009 C00G C00P C00C 7(3) . . . . ?
C00A N008 C00E K002 -124.7(11) . . . . ?
C00A N008 C00E C00D 176.1(14) . . . . ?
C00A N008 C00E C00J -1.8(18) . . . . ?
C00B N004 N006 Co01 -20(2) . . . . ?
C00B N004 N006 C00R 170.8(13) . . . . ?
C00B C009 C00G C00P -176.9(14) . . . . ?
C00B C009 C00K K002 40.0(14) . . . 2_666 ?
C00B C009 C00K C00H 173.9(15) . . . . ?
C00B C00A C00M C00J 170.6(16) . . . . ?
C00C C00H C00K K002 106.1(18) . . . 2_666 ?
C00C C00H C00K C009 -1(3) . . . . ?
C00D C00E C00J C00M -178.8(16) . . . . ?
C00D C00I C00O C00F -177.7(15) . . . . ?
C00D C00I C00S C00L -180.0(15) . . . . ?
C00E N008 C00A K002 128.0(10) . . . 2_666 ?
C00E N008 C00A C00B -171.6(14) . . . . ?
C00E N008 C00A C00M 4.0(18) . . . . ?
C00E C00D C00I C00O -45(2) . . . . ?
C00E C00D C00I C00S 139.4(16) . . . . ?
C00E C00J C00M C00A 3(2) . . . . ?
C00F C00Q C00X K002 -114(3) . . . 2_665 ?
C00G C009 C00B K002 124.2(14) . . . 2_666 ?
C00G C009 C00B N004 33(2) . . . . ?
C00G C009 C00B C00A -145.7(16) . . . . ?
C00G C009 C00K K002 -131.3(13) . . . 2_666 ?
C00G C009 C00K C00H 3(2) . . . . ?
C00H C00C C00P C00G -5(2) . . . . ?
C00I C00D C00E K002 115.1(14) . . . . ?
C00I C00D C00E N008 176.0(14) . . . . ?
C00I C00D C00E C00J -7(3) . . . . ?
C00K C009 C00B K002 -46.4(16) . . . 2_666 ?
C00K C009 C00B N004 -137.9(16) . . . . ?
C00K C009 C00B C00A 44(2) . . . . ?
C00K C009 C00G C00P -5(2) . . . . ?
C00L C00Q C00X K002 64(3) . . . 2_665 ?
C00M C00A C00B K002 114.8(16) . . . 2_666 ?
C00M C00A C00B N004 -158.1(16) . . . . ?
C00M C00A C00B C009 20(2) . . . . ?
C00O C00F C00Q C00L 4(2) . . . . ?
C00O C00F C00Q C00X -177.7(15) . . . . ?
C00O C00I C00S C00L 4(3) . . . . ?
C00P C00C C00H C00K 2(2) . . . . ?
C00Q C00F C00O C00I -2(2) . . . . ?
C00Q C00L C00S C00I -2(3) . . . . ?
C00S C00I C00O C00F -2(2) . . . . ?
C00S C00L C00Q C00F -2(2) . . . . ?
C00S C00L C00Q C00X 179.9(15) . . . . ?
C00Y N005 N007 K002 121.7(10) . . . . ?
C00Y N005 N007 C00D -175.5(14) . . . . ?
C00Z C00C C00H C00K -177.2(15) . . . . ?
C00Z C00C C00P C00G 174.4(16) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT020_0998_sw_jsa1        
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.261 Report
RESPONSE: See above explanation
;
_vrf_PLAT084_0998_sw_jsa1        
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.41 Report
RESPONSE: See above explanation
;
_vrf_PLAT341_0998_sw_jsa1        
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02815 Ang.  
RESPONSE: See above explanation
;
# start Validation Reply Form
_vrf_RINTA01_0998_sw_jsa1        
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The investigated single crystal was a small-sized,brittle 
and poorly diffracting needle. Numerous datasets were collected on single 
crystals from different batches, whereof the one of the highest quality is 
reported herein.
;
_vrf_THETM01_0998_sw_jsa1        
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: See above explanation
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: petroleum ether'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_1246_sw_jsa1
_database_code_depnum_ccdc_archive 'CCDC 2364250'
loop_
_audit_author_name
_audit_author_address
'Sophie Anferov'
;Uchicago
United States of America
;
_audit_update_record             
;
2024-06-20 deposited with the CCDC.	2024-08-07 downloaded from the CCDC.
;
_audit_creation_date             2024-05-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        '[[tBu,TolDHP]Co](MeCN)'
_chemical_formula_moiety         'C30 H37 Co N6'
_chemical_formula_sum            'C30 H37 Co N6'
_chemical_formula_weight         540.58
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Co Co 0.3494 0.9721 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.9652(6)
_cell_length_b                   11.2879(7)
_cell_length_c                   27.8086(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2814.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.62
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.833
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1263 before and 0.0654 after correction.
The Ratio of minimum to maximum transmission is 0.9255.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1144
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 1.00 0.1360

_exptl_crystal_size_max          0.297
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.059
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1142
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            54762
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.132
_diffrn_reflns_theta_max         25.132
_diffrn_reflns_theta_min         2.324
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            CMOS
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'INCOATEC ImuS'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.750
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                4049
_reflns_number_total             5025
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'APEX4, v.2021.4-0 (Bruker AXS Inc., 2021)'
_computing_data_collection       'APEX3 v.2015.9-0 (Bruker AXS Inc., 2015)'
_computing_data_reduction        'APEX4, v.2021.4-0 (Bruker AXS Inc., 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL-2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'XT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 
;
 Flack x determined using 1455 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.022(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         5025
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0459
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0253P)²+1.5664P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0791
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(C16) = Uanis(C17)
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C13(H13), C14(H14), C16(H16), C17(H17), C21(H21), C22(H22),
 C25(H25), C26(H26)
2.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C12(H12A,
 H12B,H12C), C24(H24A,H24B,H24C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C),
 C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.56312(6) 0.49030(5) 0.37860(2) 0.01450(16) Uani 1 1 d . . . . .
N1 N 0.5678(4) 0.4632(3) 0.30978(12) 0.0155(9) Uani 1 1 d . . . . .
N2 N 0.6672(4) 0.5018(4) 0.27849(12) 0.0152(8) Uani 1 1 d . . . . .
N3 N 0.7685(3) 0.5439(3) 0.37863(14) 0.0129(8) Uani 1 1 d . . . . .
N4 N 0.6789(4) 0.4866(4) 0.47827(12) 0.0147(8) Uani 1 1 d . . . . .
N5 N 0.5722(4) 0.4603(3) 0.44708(12) 0.0155(9) Uani 1 1 d . . . . .
N6 N 0.4066(4) 0.6258(3) 0.37811(14) 0.0168(8) Uani 1 1 d . . . . .
C1 C 0.3344(5) 0.7080(4) 0.38061(18) 0.0179(10) Uani 1 1 d . . . . .
C2 C 0.2384(5) 0.8120(4) 0.38439(19) 0.0252(12) Uani 1 1 d . . . . .
H2A H 0.285860 0.879211 0.368147 0.038 Uiso 1 1 calc R U . . .
H2B H 0.222812 0.831430 0.418371 0.038 Uiso 1 1 calc R U . . .
H2C H 0.142052 0.795261 0.369195 0.038 Uiso 1 1 calc R U . . .
C3 C 0.4490(6) 0.3961(4) 0.28224(16) 0.0197(11) Uani 1 1 d . . . . .
C4 C 0.3511(6) 0.3350(5) 0.31854(18) 0.0339(15) Uani 1 1 d . . . . .
H4A H 0.412175 0.282897 0.338708 0.051 Uiso 1 1 calc R U . . .
H4B H 0.275426 0.287960 0.301776 0.051 Uiso 1 1 calc R U . . .
H4C H 0.302068 0.394486 0.338766 0.051 Uiso 1 1 calc R U . . .
C5 C 0.3571(5) 0.4852(5) 0.25374(16) 0.0294(13) Uani 1 1 d . . . . .
H5A H 0.321741 0.547881 0.275304 0.044 Uiso 1 1 calc R U . . .
H5B H 0.271365 0.445009 0.239188 0.044 Uiso 1 1 calc R U . . .
H5C H 0.419004 0.520119 0.228383 0.044 Uiso 1 1 calc R U . . .
C6 C 0.5215(6) 0.3052(4) 0.24920(19) 0.0306(14) Uani 1 1 d . . . . .
H6A H 0.578179 0.346259 0.224070 0.046 Uiso 1 1 calc R U . . .
H6B H 0.444102 0.256135 0.234322 0.046 Uiso 1 1 calc R U . . .
H6C H 0.588993 0.254878 0.267931 0.046 Uiso 1 1 calc R U . . .
C7 C 0.7959(5) 0.5537(4) 0.29156(16) 0.0153(11) Uani 1 1 d . . . . .
C8 C 0.8859(5) 0.5987(4) 0.25098(16) 0.0123(11) Uani 1 1 d . . . . .
C9 C 0.8905(5) 0.5387(4) 0.20749(16) 0.0186(11) Uani 1 1 d . . . . .
H9 H 0.835086 0.467506 0.203743 0.022 Uiso 1 1 calc R U . . .
C10 C 0.9748(5) 0.5810(4) 0.16943(16) 0.0230(12) Uani 1 1 d . . . . .
H10 H 0.976021 0.538232 0.140022 0.028 Uiso 1 1 calc R U . . .
C11 C 1.0574(6) 0.6846(4) 0.17330(15) 0.0194(10) Uani 1 1 d . . . . .
C12 C 1.1504(6) 0.7308(4) 0.13221(16) 0.0305(14) Uani 1 1 d . . . . .
H12A H 1.095547 0.793457 0.115419 0.046 Uiso 1 1 calc R U . . .
H12B H 1.171786 0.666022 0.109768 0.046 Uiso 1 1 calc R U . . .
H12C H 1.244255 0.762826 0.144724 0.046 Uiso 1 1 calc R U . . .
C13 C 1.0515(6) 0.7447(4) 0.21650(15) 0.0191(11) Uani 1 1 d . . . . .
H13 H 1.106964 0.815838 0.220217 0.023 Uiso 1 1 calc R U . . .
C14 C 0.9664(5) 0.7034(4) 0.25450(15) 0.0145(11) Uani 1 1 d . . . . .
H14 H 0.963073 0.747566 0.283565 0.017 Uiso 1 1 calc R U . . .
C15 C 0.8529(5) 0.5613(4) 0.33842(16) 0.0119(11) Uani 1 1 d . . . . .
C16 C 1.0061(5) 0.5760(4) 0.35286(17) 0.0159(7) Uani 1 1 d . . . . .
H16 H 1.089347 0.588153 0.332284 0.019 Uiso 1 1 calc R U . . .
C17 C 1.0085(5) 0.5693(4) 0.40138(17) 0.0159(7) Uani 1 1 d . . . . .
H17 H 1.094399 0.576050 0.421191 0.019 Uiso 1 1 calc R U . . .
C18 C 0.8605(5) 0.5503(4) 0.41754(16) 0.0142(11) Uani 1 1 d . . . . .
C19 C 0.8103(5) 0.5319(4) 0.46460(15) 0.0115(11) Uani 1 1 d . . . . .
C20 C 0.9113(5) 0.5591(4) 0.50542(15) 0.0127(10) Uani 1 1 d . . . . .
C21 C 0.9914(5) 0.6649(4) 0.50685(16) 0.0157(11) Uani 1 1 d . . . . .
H21 H 0.981026 0.720222 0.481336 0.019 Uiso 1 1 calc R U . . .
C22 C 1.0855(5) 0.6905(4) 0.54466(15) 0.0158(11) Uani 1 1 d . . . . .
H22 H 1.138368 0.763415 0.544672 0.019 Uiso 1 1 calc R U . . .
C23 C 1.1050(5) 0.6125(4) 0.58268(15) 0.0152(11) Uani 1 1 d . . . . .
C24 C 1.2110(5) 0.6402(4) 0.62313(18) 0.0252(11) Uani 1 1 d . . . . .
H24A H 1.232190 0.567757 0.641285 0.038 Uiso 1 1 calc R U . . .
H24B H 1.165750 0.699100 0.644538 0.038 Uiso 1 1 calc R U . . .
H24C H 1.304150 0.671953 0.609904 0.038 Uiso 1 1 calc R U . . .
C25 C 1.0226(4) 0.5080(4) 0.58176(14) 0.0169(10) Uani 1 1 d . . . . .
H25 H 1.032380 0.453200 0.607487 0.020 Uiso 1 1 calc R U . . .
C26 C 0.9268(5) 0.4823(4) 0.54414(14) 0.0154(9) Uani 1 1 d . . . . .
H26 H 0.870728 0.410942 0.544809 0.019 Uiso 1 1 calc R U . . .
C27 C 0.4451(6) 0.4076(4) 0.47515(16) 0.0175(11) Uani 1 1 d . . . . .
C28 C 0.3304(5) 0.3627(4) 0.43962(17) 0.0224(12) Uani 1 1 d . . . . .
H28A H 0.300960 0.427224 0.418058 0.034 Uiso 1 1 calc R U . . .
H28B H 0.242684 0.333833 0.457068 0.034 Uiso 1 1 calc R U . . .
H28C H 0.373428 0.297824 0.420715 0.034 Uiso 1 1 calc R U . . .
C29 C 0.3767(5) 0.5035(5) 0.50664(16) 0.0285(12) Uani 1 1 d . . . . .
H29A H 0.451987 0.533025 0.529220 0.043 Uiso 1 1 calc R U . . .
H29B H 0.292439 0.470466 0.524612 0.043 Uiso 1 1 calc R U . . .
H29C H 0.341764 0.568863 0.486355 0.043 Uiso 1 1 calc R U . . .
C30 C 0.4999(5) 0.3048(4) 0.50564(16) 0.0213(12) Uani 1 1 d . . . . .
H30A H 0.551148 0.247189 0.485099 0.032 Uiso 1 1 calc R U . . .
H30B H 0.414698 0.266597 0.521356 0.032 Uiso 1 1 calc R U . . .
H30C H 0.569154 0.334301 0.530129 0.032 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 N1 1.938(3) . ?
Co1 N3 1.938(3) . ?
Co1 N5 1.936(3) . ?
Co1 N6 2.076(4) . ?
N1 N2 1.320(5) . ?
N1 C3 1.515(6) . ?
N2 C7 1.344(6) . ?
N3 C15 1.365(5) . ?
N3 C18 1.363(5) . ?
N4 N5 1.325(5) . ?
N4 C19 1.339(6) . ?
N5 C27 1.504(6) . ?
N6 C1 1.133(5) . ?
C1 C2 1.460(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.505(6) . ?
C3 C5 1.523(6) . ?
C3 C6 1.523(6) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.477(6) . ?
C7 C15 1.402(6) . ?
C8 C9 1.387(6) . ?
C8 C14 1.389(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(6) . ?
C11 C12 1.507(6) . ?
C11 C13 1.381(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.384(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.441(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.351(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.417(6) . ?
C18 C19 1.399(6) . ?
C19 C20 1.485(6) . ?
C20 C21 1.393(6) . ?
C20 C26 1.389(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.379(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(6) . ?
C23 C24 1.506(6) . ?
C23 C25 1.392(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 0.9500 . ?
C25 C26 1.384(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.513(6) . ?
C27 C29 1.521(6) . ?
C27 C30 1.519(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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
N1 Co1 N6 97.13(15) . . ?
N3 Co1 N1 91.68(17) . . ?
N3 Co1 N6 114.32(13) . . ?
N5 Co1 N1 160.51(12) . . ?
N5 Co1 N3 90.81(16) . . ?
N5 Co1 N6 99.44(15) . . ?
N2 N1 Co1 127.8(3) . . ?
N2 N1 C3 107.8(3) . . ?
C3 N1 Co1 124.3(3) . . ?
N1 N2 C7 123.1(4) . . ?
C15 N3 Co1 124.9(3) . . ?
C18 N3 Co1 126.3(3) . . ?
C18 N3 C15 107.9(3) . . ?
N5 N4 C19 122.3(3) . . ?
N4 N5 Co1 129.4(3) . . ?
N4 N5 C27 107.2(3) . . ?
C27 N5 Co1 123.2(3) . . ?
C1 N6 Co1 171.5(4) . . ?
N6 C1 C2 178.6(5) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 C5 108.2(4) . . ?
N1 C3 C6 110.0(4) . . ?
C4 C3 N1 107.4(4) . . ?
C4 C3 C5 109.6(4) . . ?
C4 C3 C6 110.2(4) . . ?
C6 C3 C5 111.2(4) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C8 114.3(4) . . ?
N2 C7 C15 126.2(4) . . ?
C15 C7 C8 119.3(4) . . ?
C9 C8 C7 121.0(4) . . ?
C9 C8 C14 117.5(4) . . ?
C14 C8 C7 121.5(4) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 120.9(4) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.5(4) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 C12 121.8(4) . . ?
C13 C11 C10 117.4(4) . . ?
C13 C11 C12 120.7(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13 119.3 . . ?
C11 C13 C14 121.3(4) . . ?
C14 C13 H13 119.3 . . ?
C8 C14 H14 119.4 . . ?
C13 C14 C8 121.3(4) . . ?
C13 C14 H14 119.4 . . ?
N3 C15 C7 123.4(4) . . ?
N3 C15 C16 108.5(4) . . ?
C7 C15 C16 127.9(4) . . ?
C15 C16 H16 126.7 . . ?
C17 C16 C15 106.7(4) . . ?
C17 C16 H16 126.7 . . ?
C16 C17 H17 126.0 . . ?
C16 C17 C18 108.1(5) . . ?
C18 C17 H17 126.0 . . ?
N3 C18 C17 108.8(4) . . ?
N3 C18 C19 122.7(4) . . ?
C19 C18 C17 128.3(4) . . ?
N4 C19 C18 127.2(4) . . ?
N4 C19 C20 113.5(4) . . ?
C18 C19 C20 119.2(4) . . ?
C21 C20 C19 120.9(4) . . ?
C26 C20 C19 121.6(4) . . ?
C26 C20 C21 117.4(4) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.1(4) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 119.1 . . ?
C21 C22 C23 121.7(4) . . ?
C23 C22 H22 119.1 . . ?
C22 C23 C24 121.1(4) . . ?
C22 C23 C25 117.2(4) . . ?
C25 C23 C24 121.7(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25 119.3 . . ?
C26 C25 C23 121.4(4) . . ?
C26 C25 H25 119.3 . . ?
C20 C26 H26 119.4 . . ?
C25 C26 C20 121.1(4) . . ?
C25 C26 H26 119.4 . . ?
N5 C27 C28 108.0(3) . . ?
N5 C27 C29 108.8(3) . . ?
N5 C27 C30 110.3(4) . . ?
C28 C27 C29 109.9(4) . . ?
C28 C27 C30 109.1(4) . . ?
C30 C27 C29 110.7(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

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
Co1 N1 N2 C7 10.0(6) . . . . ?
Co1 N1 C3 C4 -11.9(5) . . . . ?
Co1 N1 C3 C5 106.4(4) . . . . ?
Co1 N1 C3 C6 -131.9(3) . . . . ?
Co1 N3 C15 C7 6.7(6) . . . . ?
Co1 N3 C15 C16 -167.8(3) . . . . ?
Co1 N3 C18 C17 167.7(3) . . . . ?
Co1 N3 C18 C19 -8.3(6) . . . . ?
Co1 N5 C27 C28 11.0(5) . . . . ?
Co1 N5 C27 C29 -108.2(4) . . . . ?
Co1 N5 C27 C30 130.2(3) . . . . ?
N1 N2 C7 C8 -175.5(4) . . . . ?
N1 N2 C7 C15 8.6(7) . . . . ?
N2 N1 C3 C4 170.5(4) . . . . ?
N2 N1 C3 C5 -71.2(4) . . . . ?
N2 N1 C3 C6 50.5(5) . . . . ?
N2 C7 C8 C9 -35.6(6) . . . . ?
N2 C7 C8 C14 143.1(4) . . . . ?
N2 C7 C15 N3 -17.4(7) . . . . ?
N2 C7 C15 C16 155.9(5) . . . . ?
N3 C15 C16 C17 -1.1(5) . . . . ?
N3 C18 C19 N4 12.6(7) . . . . ?
N3 C18 C19 C20 -170.2(4) . . . . ?
N4 N5 C27 C28 -172.9(3) . . . . ?
N4 N5 C27 C29 67.9(4) . . . . ?
N4 N5 C27 C30 -53.7(4) . . . . ?
N4 C19 C20 C21 -136.1(4) . . . . ?
N4 C19 C20 C26 42.2(6) . . . . ?
N5 N4 C19 C18 -4.9(7) . . . . ?
N5 N4 C19 C20 177.7(4) . . . . ?
C3 N1 N2 C7 -172.5(4) . . . . ?
C7 C8 C9 C10 179.9(4) . . . . ?
C7 C8 C14 C13 179.5(4) . . . . ?
C7 C15 C16 C17 -175.3(4) . . . . ?
C8 C7 C15 N3 166.9(4) . . . . ?
C8 C7 C15 C16 -19.8(7) . . . . ?
C8 C9 C10 C11 0.0(7) . . . . ?
C9 C8 C14 C13 -1.8(6) . . . . ?
C9 C10 C11 C12 179.5(4) . . . . ?
C9 C10 C11 C13 -0.6(7) . . . . ?
C10 C11 C13 C14 -0.1(7) . . . . ?
C11 C13 C14 C8 1.2(7) . . . . ?
C12 C11 C13 C14 179.9(4) . . . . ?
C14 C8 C9 C10 1.1(7) . . . . ?
C15 N3 C18 C17 -1.5(4) . . . . ?
C15 N3 C18 C19 -177.6(4) . . . . ?
C15 C7 C8 C9 140.6(4) . . . . ?
C15 C7 C8 C14 -40.7(6) . . . . ?
C15 C16 C17 C18 0.2(6) . . . . ?
C16 C17 C18 N3 0.8(5) . . . . ?
C16 C17 C18 C19 176.5(4) . . . . ?
C17 C18 C19 N4 -162.6(5) . . . . ?
C17 C18 C19 C20 14.6(7) . . . . ?
C18 N3 C15 C7 176.1(4) . . . . ?
C18 N3 C15 C16 1.6(4) . . . . ?
C18 C19 C20 C21 46.3(6) . . . . ?
C18 C19 C20 C26 -135.4(4) . . . . ?
C19 N4 N5 Co1 -6.4(6) . . . . ?
C19 N4 N5 C27 177.8(4) . . . . ?
C19 C20 C21 C22 -179.9(4) . . . . ?
C19 C20 C26 C25 179.2(4) . . . . ?
C20 C21 C22 C23 0.2(7) . . . . ?
C21 C20 C26 C25 -2.4(6) . . . . ?
C21 C22 C23 C24 178.5(4) . . . . ?
C21 C22 C23 C25 -1.5(6) . . . . ?
C22 C23 C25 C26 0.9(6) . . . . ?
C23 C25 C26 C20 1.1(6) . . . . ?
C24 C23 C25 C26 -179.1(4) . . . . ?
C26 C20 C21 C22 1.7(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: petroleum ether, acetonitrile'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
