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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1877107'
_audit_update_record             
;
2018-11-03 deposited with the CCDC.	2019-06-18 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            'C29 H60 Co2 N12 O S4'
_chemical_formula_weight         838.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   8.6349(9)
_cell_length_b                   30.343(3)
_cell_length_c                   15.6740(13)
_cell_angle_alpha                90
_cell_angle_beta                 104.369(3)
_cell_angle_gamma                90
_cell_volume                     3978.2(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    155(2)
_cell_measurement_reflns_used    9873
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      27.48

_exptl_crystal_description       black
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_F_000             1776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.350
_exptl_absorpt_coefficient_mu    1.085
_shelx_estimated_absorpt_T_min   0.671
_shelx_estimated_absorpt_T_max   0.703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6709
_exptl_absorpt_correction_T_max  0.7027
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      155(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31449
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.342
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7785
_reflns_number_gt                6813
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0675P)²+3.1850P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7785
_refine_ls_number_parameters     450
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0437
_refine_ls_wR_factor_ref         0.1374
_refine_ls_wR_factor_gt          0.1186
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_restrained_S_all      1.178
_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 0.56380(4) 0.74452(2) 0.34404(2) 0.01766(12) Uani 1 1 d . . . . .
Co2 Co 0.69093(5) 0.51683(2) 0.75671(3) 0.02047(12) Uani 1 1 d . . . . .
N1 N 0.6741(3) 0.69326(8) 0.28027(17) 0.0222(5) Uani 1 1 d . . . . .
N2 N 0.4371(3) 0.68273(8) 0.37709(17) 0.0250(6) Uani 1 1 d . . . . .
N3 N 0.5025(3) 0.76665(8) 0.46474(17) 0.0230(5) Uani 1 1 d . . . . .
N4 N 0.8052(3) 0.73930(8) 0.44163(16) 0.0227(5) Uani 1 1 d . . . . .
N5 N 0.3445(3) 0.76219(9) 0.26426(18) 0.0289(6) Uani 1 1 d . . . . .
N6 N 0.6484(3) 0.79779(9) 0.28531(19) 0.0279(6) Uani 1 1 d . . . . .
N7 N 0.7240(3) 0.57024(8) 0.65827(17) 0.0249(6) Uani 1 1 d . . . . .
N8 N 0.8957(3) 0.55216(9) 0.83692(18) 0.0252(6) Uani 1 1 d . . . . .
N9 N 0.5684(3) 0.55705(8) 0.84711(16) 0.0226(5) Uani 1 1 d . . . . .
N10 N 0.4467(3) 0.52106(9) 0.67548(18) 0.0273(6) Uani 1 1 d . . . . .
N11 N 0.7820(4) 0.47310(10) 0.6799(2) 0.0388(7) Uani 1 1 d . . . . .
N12 N 0.6911(4) 0.46417(9) 0.8409(2) 0.0360(7) Uani 1 1 d . . . . .
O1 O 0.2753(7) 0.4349(2) 0.8733(4) 0.0893(17) Uani 0.667(6) 1 d D . P A 1
H1 H 0.3545 0.4193 0.8905 0.134 Uiso 0.667(6) 1 calc R U P A 1
O1' O 0.1751(15) 0.4323(4) 0.7854(10) 0.0893(17) Uani 0.333(6) 1 d D . P A 2
H1' H 0.1294 0.4318 0.7328 0.107 Uiso 0.333(6) 1 calc R U P A 2
S1 S 0.03963(9) 0.80003(3) 0.22433(6) 0.02745(19) Uani 1 1 d . . . . .
S2 S 0.65220(10) 0.84511(3) 0.13267(5) 0.02869(19) Uani 1 1 d . . . . .
S3 S 0.93756(12) 0.41962(3) 0.58246(7) 0.0405(2) Uani 1 1 d . . . . .
S4 S 0.67443(18) 0.38837(3) 0.93766(8) 0.0593(3) Uani 1 1 d D . . . .
C1 C 0.6159(4) 0.64834(10) 0.2962(2) 0.0310(7) Uani 1 1 d . . . . .
H1A H 0.7033 0.6275 0.3026 0.037 Uiso 1 1 calc R U . . .
H1B H 0.5324 0.6395 0.2454 0.037 Uiso 1 1 calc R U . . .
C2 C 0.5513(4) 0.64627(10) 0.3774(2) 0.0295(7) Uani 1 1 d . . . . .
H2A H 0.4980 0.6183 0.3790 0.035 Uiso 1 1 calc R U . . .
H2B H 0.6391 0.6483 0.4297 0.035 Uiso 1 1 calc R U . . .
C3 C 0.4059(4) 0.68950(11) 0.4652(2) 0.0291(7) Uani 1 1 d . . . . .
H3A H 0.4984 0.6804 0.5107 0.035 Uiso 1 1 calc R U . . .
H3B H 0.3154 0.6717 0.4705 0.035 Uiso 1 1 calc R U . . .
C4 C 0.3712(4) 0.73715(11) 0.4771(2) 0.0298(7) Uani 1 1 d . . . . .
H4A H 0.2725 0.7452 0.4350 0.036 Uiso 1 1 calc R U . . .
H4B H 0.3559 0.7415 0.5358 0.036 Uiso 1 1 calc R U . . .
C5 C 0.6451(4) 0.76505(11) 0.5412(2) 0.0264(7) Uani 1 1 d . . . . .
H5A H 0.6108 0.7571 0.5936 0.032 Uiso 1 1 calc R U . . .
H5B H 0.6923 0.7942 0.5506 0.032 Uiso 1 1 calc R U . . .
C6 C 0.7720(4) 0.73241(12) 0.5290(2) 0.0282(7) Uani 1 1 d . . . . .
H6A H 0.8693 0.7366 0.5750 0.034 Uiso 1 1 calc R U . . .
H6B H 0.7348 0.7025 0.5332 0.034 Uiso 1 1 calc R U . . .
C7 C 0.8929(4) 0.70156(11) 0.4158(2) 0.0295(7) Uani 1 1 d . . . . .
H7A H 0.8650 0.6746 0.4416 0.035 Uiso 1 1 calc R U . . .
H7B H 1.0072 0.7061 0.4371 0.035 Uiso 1 1 calc R U . . .
C8 C 0.8489(4) 0.69775(11) 0.3164(2) 0.0270(7) Uani 1 1 d . . . . .
H8A H 0.8862 0.7237 0.2914 0.032 Uiso 1 1 calc R U . . .
H8B H 0.9022 0.6723 0.2993 0.032 Uiso 1 1 calc R U . . .
C9 C 0.6356(4) 0.70143(11) 0.1837(2) 0.0316(7) Uani 1 1 d . . . . .
H9A H 0.6706 0.7304 0.1728 0.047 Uiso 1 1 calc R U . . .
H9B H 0.5222 0.6991 0.1599 0.047 Uiso 1 1 calc R U . . .
H9C H 0.6890 0.6800 0.1562 0.047 Uiso 1 1 calc R U . . .
C10 C 0.2836(4) 0.67279(12) 0.3126(3) 0.0369(8) Uani 1 1 d . . . . .
H10A H 0.2993 0.6734 0.2541 0.055 Uiso 1 1 calc R U . . .
H10B H 0.2053 0.6945 0.3175 0.055 Uiso 1 1 calc R U . . .
H10C H 0.2470 0.6441 0.3245 0.055 Uiso 1 1 calc R U . . .
C11 C 0.4420(5) 0.81243(11) 0.4552(2) 0.0348(8) Uani 1 1 d . . . . .
H11A H 0.4106 0.8209 0.5075 0.052 Uiso 1 1 calc R U . . .
H11B H 0.3515 0.8143 0.4054 0.052 Uiso 1 1 calc R U . . .
H11C H 0.5247 0.8318 0.4466 0.052 Uiso 1 1 calc R U . . .
C12 C 0.9033(4) 0.77974(12) 0.4441(2) 0.0326(7) Uani 1 1 d . . . . .
H12A H 0.9969 0.7778 0.4922 0.049 Uiso 1 1 calc R U . . .
H12B H 0.8416 0.8050 0.4521 0.049 Uiso 1 1 calc R U . . .
H12C H 0.9347 0.7825 0.3898 0.049 Uiso 1 1 calc R U . . .
C13 C 0.2188(4) 0.77859(10) 0.24797(19) 0.0223(6) Uani 1 1 d . . . . .
C14 C 0.6500(3) 0.81771(10) 0.2220(2) 0.0224(6) Uani 1 1 d . . . . .
C15 C 0.8084(4) 0.60647(10) 0.7141(2) 0.0288(7) Uani 1 1 d . . . . .
H15A H 0.7344 0.6221 0.7408 0.035 Uiso 1 1 calc R U . . .
H15B H 0.8500 0.6272 0.6782 0.035 Uiso 1 1 calc R U . . .
C16 C 0.9444(4) 0.58801(11) 0.7853(2) 0.0319(7) Uani 1 1 d . . . . .
H16A H 1.0263 0.5770 0.7582 0.038 Uiso 1 1 calc R U . . .
H16B H 0.9911 0.6117 0.8250 0.038 Uiso 1 1 calc R U . . .
C17 C 0.8506(4) 0.56848(11) 0.9165(2) 0.0303(7) Uani 1 1 d . . . . .
H17A H 0.9289 0.5899 0.9461 0.036 Uiso 1 1 calc R U . . .
H17B H 0.8520 0.5441 0.9567 0.036 Uiso 1 1 calc R U . . .
C18 C 0.6852(4) 0.58964(11) 0.8946(2) 0.0276(7) Uani 1 1 d . . . . .
H18A H 0.6575 0.5987 0.9483 0.033 Uiso 1 1 calc R U . . .
H18B H 0.6845 0.6155 0.8581 0.033 Uiso 1 1 calc R U . . .
C19 C 0.4296(4) 0.57836(11) 0.7875(2) 0.0282(7) Uani 1 1 d . . . . .
H19A H 0.4653 0.6029 0.7575 0.034 Uiso 1 1 calc R U . . .
H19B H 0.3584 0.5898 0.8213 0.034 Uiso 1 1 calc R U . . .
C20 C 0.3410(4) 0.54531(11) 0.7204(2) 0.0325(7) Uani 1 1 d . . . . .
H20A H 0.2870 0.5243 0.7497 0.039 Uiso 1 1 calc R U . . .
H20B H 0.2599 0.5607 0.6765 0.039 Uiso 1 1 calc R U . . .
C21 C 0.4553(4) 0.54309(13) 0.5917(2) 0.0371(8) Uani 1 1 d . . . . .
H21A H 0.3487 0.5520 0.5598 0.044 Uiso 1 1 calc R U . . .
H21B H 0.4952 0.5223 0.5552 0.044 Uiso 1 1 calc R U . . .
C22 C 0.5627(4) 0.58297(12) 0.6080(2) 0.0333(8) Uani 1 1 d . . . . .
H22A H 0.5682 0.5959 0.5523 0.040 Uiso 1 1 calc R U . . .
H22B H 0.5191 0.6048 0.6408 0.040 Uiso 1 1 calc R U . . .
C23 C 0.8206(5) 0.55708(13) 0.5958(2) 0.0383(8) Uani 1 1 d . . . . .
H23A H 0.8380 0.5823 0.5624 0.057 Uiso 1 1 calc R U . . .
H23B H 0.7642 0.5349 0.5564 0.057 Uiso 1 1 calc R U . . .
H23C H 0.9216 0.5456 0.6282 0.057 Uiso 1 1 calc R U . . .
C24 C 1.0322(4) 0.52124(13) 0.8672(3) 0.0414(9) Uani 1 1 d . . . . .
H24A H 1.0662 0.5104 0.8172 0.062 Uiso 1 1 calc R U . . .
H24B H 0.9991 0.4969 0.8977 0.062 Uiso 1 1 calc R U . . .
H24C H 1.1192 0.5364 0.9062 0.062 Uiso 1 1 calc R U . . .
C25 C 0.5132(5) 0.53036(12) 0.9128(2) 0.0362(8) Uani 1 1 d . . . . .
H25A H 0.4466 0.5481 0.9399 0.054 Uiso 1 1 calc R U . . .
H25B H 0.6040 0.5201 0.9571 0.054 Uiso 1 1 calc R U . . .
H25C H 0.4532 0.5055 0.8842 0.054 Uiso 1 1 calc R U . . .
C26 C 0.3829(5) 0.47578(12) 0.6544(3) 0.0442(9) Uani 1 1 d . . . . .
H26A H 0.2755 0.4774 0.6184 0.066 Uiso 1 1 calc R U . . .
H26B H 0.3835 0.4604 0.7080 0.066 Uiso 1 1 calc R U . . .
H26C H 0.4486 0.4603 0.6231 0.066 Uiso 1 1 calc R U . . .
C27 C 0.8467(4) 0.45074(10) 0.6400(2) 0.0289(7) Uani 1 1 d . . . . .
C28 C 0.6861(4) 0.43265(11) 0.8803(2) 0.0288(7) Uani 1 1 d . . . . .
C29 C 0.1355(9) 0.4077(4) 0.8496(8) 0.065(3) Uani 0.667(6) 1 d D . P A 1
H29A H 0.1420 0.3849 0.8928 0.097 Uiso 0.667(6) 1 calc R U P A 1
H29B H 0.1286 0.3946 0.7930 0.097 Uiso 0.667(6) 1 calc R U P A 1
H29C H 0.0422 0.4253 0.8470 0.097 Uiso 0.667(6) 1 calc R U P A 1
C29' C 0.081(2) 0.4086(9) 0.8346(18) 0.065(3) Uani 0.333(6) 1 d D . P A 2
H29D H 0.1371 0.3824 0.8595 0.097 Uiso 0.333(6) 1 calc R U P A 2
H29E H -0.0199 0.4005 0.7961 0.097 Uiso 0.333(6) 1 calc R U P A 2
H29F H 0.0630 0.4270 0.8810 0.097 Uiso 0.333(6) 1 calc R U P A 2


_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 N5 2.065(3) . ?
Co1 N6 2.080(3) . ?
Co1 N1 2.190(3) . ?
Co1 N3 2.193(2) . ?
Co1 N4 2.264(3) . ?
Co1 N2 2.294(3) . ?
Co2 N12 2.072(3) . ?
Co2 N11 2.073(3) . ?
Co2 N10 2.180(3) . ?
Co2 N8 2.180(3) . ?
Co2 N7 2.304(3) . ?
Co2 N9 2.316(2) . ?
N1 C8 1.481(4) . ?
N1 C9 1.487(4) . ?
N1 C1 1.495(4) . ?
N2 C2 1.482(4) . ?
N2 C10 1.484(4) . ?
N2 C3 1.486(4) . ?
N3 C11 1.479(4) . ?
N3 C5 1.491(4) . ?
N3 C4 1.495(4) . ?
N4 C6 1.482(4) . ?
N4 C7 1.484(4) . ?
N4 C12 1.486(4) . ?
N5 C13 1.163(4) . ?
N6 C14 1.166(4) . ?
N7 C22 1.472(4) . ?
N7 C15 1.480(4) . ?
N7 C23 1.490(4) . ?
N8 C16 1.478(4) . ?
N8 C17 1.482(4) . ?
N8 C24 1.489(4) . ?
N9 C19 1.474(4) . ?
N9 C18 1.475(4) . ?
N9 C25 1.479(4) . ?
N10 C20 1.480(4) . ?
N10 C26 1.487(4) . ?
N10 C21 1.492(4) . ?
N11 C27 1.157(4) . ?
N12 C28 1.145(4) . ?
O1 C29 1.434(8) . ?
O1 H1 0.8200 . ?
O1' C29' 1.444(10) . ?
O1' H1' 0.8200 . ?
S1 C13 1.634(3) . ?
S2 C14 1.632(3) . ?
S3 C27 1.635(3) . ?
S4 C28 1.633(3) . ?
C1 C2 1.512(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.497(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.524(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.513(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C15 C16 1.512(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.525(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.516(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.507(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29' H29D 0.9600 . ?
C29' H29E 0.9600 . ?
C29' H29F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Co1 N6 84.28(11) . . ?
N5 Co1 N1 110.21(11) . . ?
N6 Co1 N1 96.30(10) . . ?
N5 Co1 N3 93.53(10) . . ?
N6 Co1 N3 109.29(10) . . ?
N1 Co1 N3 146.78(9) . . ?
N5 Co1 N4 168.41(10) . . ?
N6 Co1 N4 89.30(10) . . ?
N1 Co1 N4 80.03(9) . . ?
N3 Co1 N4 79.47(9) . . ?
N5 Co1 N2 86.09(10) . . ?
N6 Co1 N2 167.05(11) . . ?
N1 Co1 N2 78.96(9) . . ?
N3 Co1 N2 79.90(10) . . ?
N4 Co1 N2 101.60(9) . . ?
N12 Co2 N11 86.33(12) . . ?
N12 Co2 N10 105.38(11) . . ?
N11 Co2 N10 98.63(12) . . ?
N12 Co2 N8 98.02(11) . . ?
N11 Co2 N8 106.22(12) . . ?
N10 Co2 N8 146.76(10) . . ?
N12 Co2 N7 171.26(10) . . ?
N11 Co2 N7 86.19(11) . . ?
N10 Co2 N7 80.22(10) . . ?
N8 Co2 N7 79.78(10) . . ?
N12 Co2 N9 86.82(10) . . ?
N11 Co2 N9 171.68(11) . . ?
N10 Co2 N9 78.67(10) . . ?
N8 Co2 N9 79.42(9) . . ?
N7 Co2 N9 100.99(9) . . ?
C8 N1 C9 108.9(2) . . ?
C8 N1 C1 111.9(2) . . ?
C9 N1 C1 108.8(3) . . ?
C8 N1 Co1 106.10(18) . . ?
C9 N1 Co1 109.45(18) . . ?
C1 N1 Co1 111.64(18) . . ?
C2 N2 C10 109.4(3) . . ?
C2 N2 C3 112.0(2) . . ?
C10 N2 C3 108.9(3) . . ?
C2 N2 Co1 104.86(18) . . ?
C10 N2 Co1 114.1(2) . . ?
C3 N2 Co1 107.69(18) . . ?
C11 N3 C5 108.2(3) . . ?
C11 N3 C4 108.4(3) . . ?
C5 N3 C4 112.2(2) . . ?
C11 N3 Co1 110.83(19) . . ?
C5 N3 Co1 110.85(18) . . ?
C4 N3 Co1 106.37(19) . . ?
C6 N4 C7 111.9(2) . . ?
C6 N4 C12 109.4(2) . . ?
C7 N4 C12 108.6(3) . . ?
C6 N4 Co1 106.11(18) . . ?
C7 N4 Co1 108.43(19) . . ?
C12 N4 Co1 112.52(19) . . ?
C13 N5 Co1 155.5(3) . . ?
C14 N6 Co1 149.3(3) . . ?
C22 N7 C15 112.5(3) . . ?
C22 N7 C23 109.2(3) . . ?
C15 N7 C23 108.3(3) . . ?
C22 N7 Co2 106.53(18) . . ?
C15 N7 Co2 104.56(18) . . ?
C23 N7 Co2 115.8(2) . . ?
C16 N8 C17 112.7(3) . . ?
C16 N8 C24 109.2(3) . . ?
C17 N8 C24 107.2(3) . . ?
C16 N8 Co2 110.2(2) . . ?
C17 N8 Co2 107.73(18) . . ?
C24 N8 Co2 109.8(2) . . ?
C19 N9 C18 111.8(3) . . ?
C19 N9 C25 109.3(3) . . ?
C18 N9 C25 108.3(3) . . ?
C19 N9 Co2 105.48(18) . . ?
C18 N9 Co2 107.62(17) . . ?
C25 N9 Co2 114.4(2) . . ?
C20 N10 C26 109.1(3) . . ?
C20 N10 C21 111.5(3) . . ?
C26 N10 C21 108.4(3) . . ?
C20 N10 Co2 111.9(2) . . ?
C26 N10 Co2 109.1(2) . . ?
C21 N10 Co2 106.8(2) . . ?
C27 N11 Co2 173.4(3) . . ?
C28 N12 Co2 173.4(3) . . ?
C29 O1 H1 109.5 . . ?
C29' O1' H1' 109.5 . . ?
N1 C1 C2 112.8(3) . . ?
N1 C1 H1A 109.0 . . ?
C2 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
C2 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
N2 C2 C1 110.5(3) . . ?
N2 C2 H2A 109.5 . . ?
C1 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
N2 C3 C4 109.7(3) . . ?
N2 C3 H3A 109.7 . . ?
C4 C3 H3A 109.7 . . ?
N2 C3 H3B 109.7 . . ?
C4 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
N3 C4 C3 112.4(2) . . ?
N3 C4 H4A 109.1 . . ?
C3 C4 H4A 109.1 . . ?
N3 C4 H4B 109.1 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.9 . . ?
N3 C5 C6 113.3(2) . . ?
N3 C5 H5A 108.9 . . ?
C6 C5 H5A 108.9 . . ?
N3 C5 H5B 108.9 . . ?
C6 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
N4 C6 C5 109.5(3) . . ?
N4 C6 H6A 109.8 . . ?
C5 C6 H6A 109.8 . . ?
N4 C6 H6B 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
N4 C7 C8 109.0(2) . . ?
N4 C7 H7A 109.9 . . ?
C8 C7 H7A 109.9 . . ?
N4 C7 H7B 109.9 . . ?
C8 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
N1 C8 C7 111.9(2) . . ?
N1 C8 H8A 109.2 . . ?
C7 C8 H8A 109.2 . . ?
N1 C8 H8B 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N5 C13 S1 178.1(3) . . ?
N6 C14 S2 179.4(3) . . ?
N7 C15 C16 109.8(3) . . ?
N7 C15 H15A 109.7 . . ?
C16 C15 H15A 109.7 . . ?
N7 C15 H15B 109.7 . . ?
C16 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
N8 C16 C15 113.8(3) . . ?
N8 C16 H16A 108.8 . . ?
C15 C16 H16A 108.8 . . ?
N8 C16 H16B 108.8 . . ?
C15 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
N8 C17 C18 112.2(3) . . ?
N8 C17 H17A 109.2 . . ?
C18 C17 H17A 109.2 . . ?
N8 C17 H17B 109.2 . . ?
C18 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
N9 C18 C17 108.4(3) . . ?
N9 C18 H18A 110.0 . . ?
C17 C18 H18A 110.0 . . ?
N9 C18 H18B 110.0 . . ?
C17 C18 H18B 110.0 . . ?
H18A C18 H18B 108.4 . . ?
N9 C19 C20 109.9(3) . . ?
N9 C19 H19A 109.7 . . ?
C20 C19 H19A 109.7 . . ?
N9 C19 H19B 109.7 . . ?
C20 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
N10 C20 C19 113.2(3) . . ?
N10 C20 H20A 108.9 . . ?
C19 C20 H20A 108.9 . . ?
N10 C20 H20B 108.9 . . ?
C19 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
N10 C21 C22 111.9(3) . . ?
N10 C21 H21A 109.2 . . ?
C22 C21 H21A 109.2 . . ?
N10 C21 H21B 109.2 . . ?
C22 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
N7 C22 C21 109.9(3) . . ?
N7 C22 H22A 109.7 . . ?
C21 C22 H22A 109.7 . . ?
N7 C22 H22B 109.7 . . ?
C21 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
N7 C23 H23A 109.5 . . ?
N7 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N7 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N8 C24 H24A 109.5 . . ?
N8 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N8 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N9 C25 H25A 109.5 . . ?
N9 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N9 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N10 C26 H26A 109.5 . . ?
N10 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N10 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N11 C27 S3 179.2(3) . . ?
N12 C28 S4 178.2(3) . . ?
O1 C29 H29A 109.5 . . ?
O1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O1' C29' H29D 109.5 . . ?
O1' C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
O1' C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 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
C8 N1 C1 C2 96.1(3) . . . . ?
C9 N1 C1 C2 -143.6(3) . . . . ?
Co1 N1 C1 C2 -22.7(3) . . . . ?
C10 N2 C2 C1 75.1(3) . . . . ?
C3 N2 C2 C1 -164.1(3) . . . . ?
Co1 N2 C2 C1 -47.6(3) . . . . ?
N1 C1 C2 N2 49.0(4) . . . . ?
C2 N2 C3 C4 149.0(3) . . . . ?
C10 N2 C3 C4 -90.0(3) . . . . ?
Co1 N2 C3 C4 34.2(3) . . . . ?
C11 N3 C4 C3 165.9(3) . . . . ?
C5 N3 C4 C3 -74.7(3) . . . . ?
Co1 N3 C4 C3 46.7(3) . . . . ?
N2 C3 C4 N3 -56.2(4) . . . . ?
C11 N3 C5 C6 -145.8(3) . . . . ?
C4 N3 C5 C6 94.7(3) . . . . ?
Co1 N3 C5 C6 -24.1(3) . . . . ?
C7 N4 C6 C5 -164.6(3) . . . . ?
C12 N4 C6 C5 75.1(3) . . . . ?
Co1 N4 C6 C5 -46.5(3) . . . . ?
N3 C5 C6 N4 48.8(4) . . . . ?
C6 N4 C7 C8 150.3(3) . . . . ?
C12 N4 C7 C8 -88.9(3) . . . . ?
Co1 N4 C7 C8 33.6(3) . . . . ?
C9 N1 C8 C7 165.3(3) . . . . ?
C1 N1 C8 C7 -74.3(3) . . . . ?
Co1 N1 C8 C7 47.7(3) . . . . ?
N4 C7 C8 N1 -56.3(3) . . . . ?
C22 N7 C15 C16 160.8(3) . . . . ?
C23 N7 C15 C16 -78.4(3) . . . . ?
Co2 N7 C15 C16 45.6(3) . . . . ?
C17 N8 C16 C15 -91.6(3) . . . . ?
C24 N8 C16 C15 149.4(3) . . . . ?
Co2 N8 C16 C15 28.8(3) . . . . ?
N7 C15 C16 N8 -52.4(3) . . . . ?
C16 N8 C17 C18 76.3(3) . . . . ?
C24 N8 C17 C18 -163.6(3) . . . . ?
Co2 N8 C17 C18 -45.5(3) . . . . ?
C19 N9 C18 C17 -152.2(3) . . . . ?
C25 N9 C18 C17 87.4(3) . . . . ?
Co2 N9 C18 C17 -36.8(3) . . . . ?
N8 C17 C18 N9 57.0(3) . . . . ?
C18 N9 C19 C20 162.1(3) . . . . ?
C25 N9 C19 C20 -78.0(3) . . . . ?
Co2 N9 C19 C20 45.4(3) . . . . ?
C26 N10 C20 C19 147.4(3) . . . . ?
C21 N10 C20 C19 -92.9(3) . . . . ?
Co2 N10 C20 C19 26.6(3) . . . . ?
N9 C19 C20 N10 -50.3(4) . . . . ?
C20 N10 C21 C22 77.2(4) . . . . ?
C26 N10 C21 C22 -162.7(3) . . . . ?
Co2 N10 C21 C22 -45.3(3) . . . . ?
C15 N7 C22 C21 -150.9(3) . . . . ?
C23 N7 C22 C21 88.8(3) . . . . ?
Co2 N7 C22 C21 -36.9(3) . . . . ?
N10 C21 C22 N7 57.5(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1' H1' S3 0.82 2.55 3.351(14) 166.2 1_455
O1 H1 S4 0.82 2.84 3.628(5) 162.8 .

_refine_diff_density_max         0.864
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.127

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1877108'
_audit_update_record             
;
2018-11-03 deposited with the CCDC.	2019-06-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H59 Co2 N13 Se4'
_chemical_formula_weight         1035.60

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   8.8160(6)
_cell_length_b                   30.768(2)
_cell_length_c                   15.7142(11)
_cell_angle_alpha                90
_cell_angle_beta                 104.702(2)
_cell_angle_gamma                90
_cell_volume                     4122.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    155(2)
_cell_measurement_reflns_used    9952
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      27.62

_exptl_crystal_description       black
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_F_000             2080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.400
_exptl_absorpt_coefficient_mu    4.375
_shelx_estimated_absorpt_T_min   0.255
_shelx_estimated_absorpt_T_max   0.274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2549
_exptl_absorpt_correction_T_max  0.2735
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      155(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29345
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.396
_diffrn_reflns_theta_max         25.018
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             7272
_reflns_number_gt                6283
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0284P)²+4.3210P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7272
_refine_ls_number_parameters     451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_ref         0.0749
_refine_ls_wR_factor_gt          0.0721
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.003
_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
Se1 Se 0.02697(4) 0.69944(2) 0.71656(2) 0.01926(9) Uani 1 1 d . . . . .
Se2 Se 0.64836(4) 0.65042(2) 0.62511(2) 0.02006(9) Uani 1 1 d . . . . .
Se3 Se 0.55887(4) 0.58226(2) 0.42265(2) 0.02734(10) Uani 1 1 d . . . . .
Se4 Se 0.81079(4) 0.61387(2) 0.04866(2) 0.02661(10) Uani 1 1 d . . . . .
Co1 Co 0.55496(5) 0.75749(2) 0.83862(3) 0.01245(10) Uani 1 1 d . . . . .
Co2 Co 0.80726(5) 0.48352(2) 0.24108(3) 0.01390(10) Uani 1 1 d . . . . .
N1 N 0.6721(3) 0.80735(8) 0.77820(17) 0.0166(6) Uani 1 1 d . . . . .
N2 N 0.7907(3) 0.75850(8) 0.93677(17) 0.0174(6) Uani 1 1 d . . . . .
N3 N 0.4892(3) 0.73430(8) 0.95626(17) 0.0168(6) Uani 1 1 d . . . . .
N4 N 0.4412(3) 0.81882(8) 0.87477(18) 0.0185(6) Uani 1 1 d . . . . .
N5 N 0.9231(3) 0.44438(8) 0.14957(17) 0.0154(6) Uani 1 1 d . . . . .
N6 N 0.6053(3) 0.44811(8) 0.16419(18) 0.0186(6) Uani 1 1 d . . . . .
N7 N 0.7821(3) 0.43130(8) 0.34196(18) 0.0182(6) Uani 1 1 d . . . . .
N8 N 1.0468(3) 0.48115(8) 0.31977(18) 0.0196(6) Uani 1 1 d . . . . .
N9 N 0.3366(3) 0.74263(9) 0.75736(18) 0.0218(6) Uani 1 1 d . . . . .
N10 N 0.6289(3) 0.70457(9) 0.7772(2) 0.0230(6) Uani 1 1 d . . . . .
N11 N 0.7140(4) 0.52643(9) 0.3168(2) 0.0273(7) Uani 1 1 d . . . . .
N12 N 0.8035(3) 0.53593(9) 0.1567(2) 0.0253(7) Uani 1 1 d . . . . .
N13 N 0.2323(5) 0.56254(14) 0.1446(3) 0.0596(11) Uani 1 1 d . . . . .
C1 C 0.8426(4) 0.80052(11) 0.8154(2) 0.0219(7) Uani 1 1 d . . . . .
H1A H 0.8995 0.8252 0.8006 0.026 Uiso 1 1 calc R U . . .
H1B H 0.8753 0.7748 0.7890 0.026 Uiso 1 1 calc R U . . .
C2 C 0.8838(4) 0.79508(12) 0.9143(2) 0.0245(8) Uani 1 1 d . . . . .
H2A H 0.9949 0.7890 0.9360 0.029 Uiso 1 1 calc R U . . .
H2B H 0.8605 0.8216 0.9417 0.029 Uiso 1 1 calc R U . . .
C3 C 0.7575(4) 0.76441(11) 1.0240(2) 0.0200(7) Uani 1 1 d . . . . .
H3A H 0.7253 0.7942 1.0300 0.024 Uiso 1 1 calc R U . . .
H3B H 0.8517 0.7588 1.0702 0.024 Uiso 1 1 calc R U . . .
C4 C 0.6281(4) 0.73343(11) 1.0333(2) 0.0198(7) Uani 1 1 d . . . . .
H4A H 0.6698 0.7041 1.0409 0.024 Uiso 1 1 calc R U . . .
H4B H 0.5951 0.7410 1.0858 0.024 Uiso 1 1 calc R U . . .
C5 C 0.3641(4) 0.76442(10) 0.9696(2) 0.0202(7) Uani 1 1 d . . . . .
H5A H 0.3472 0.7595 1.0275 0.024 Uiso 1 1 calc R U . . .
H5B H 0.2668 0.7581 0.9263 0.024 Uiso 1 1 calc R U . . .
C6 C 0.4074(4) 0.81145(10) 0.9615(2) 0.0218(7) Uani 1 1 d . . . . .
H6A H 0.3217 0.8300 0.9672 0.026 Uiso 1 1 calc R U . . .
H6B H 0.4991 0.8187 1.0082 0.026 Uiso 1 1 calc R U . . .
C7 C 0.5579(4) 0.85336(10) 0.8775(2) 0.0250(8) Uani 1 1 d . . . . .
H7A H 0.6434 0.8499 0.9298 0.030 Uiso 1 1 calc R U . . .
H7B H 0.5098 0.8814 0.8809 0.030 Uiso 1 1 calc R U . . .
C8 C 0.6220(4) 0.85203(10) 0.7969(2) 0.0242(8) Uani 1 1 d . . . . .
H8A H 0.5421 0.8623 0.7465 0.029 Uiso 1 1 calc R U . . .
H8B H 0.7110 0.8715 0.8055 0.029 Uiso 1 1 calc R U . . .
C9 C 0.6349(4) 0.80065(11) 0.6816(2) 0.0233(7) Uani 1 1 d . . . . .
H9A H 0.6888 0.8220 0.6558 0.035 Uiso 1 1 calc R U . . .
H9B H 0.5239 0.8035 0.6573 0.035 Uiso 1 1 calc R U . . .
H9C H 0.6680 0.7721 0.6693 0.035 Uiso 1 1 calc R U . . .
C10 C 0.8804(4) 0.71767(12) 0.9368(2) 0.0269(8) Uani 1 1 d . . . . .
H10A H 0.9099 0.7151 0.8823 0.040 Uiso 1 1 calc R U . . .
H10B H 0.8164 0.6933 0.9435 0.040 Uiso 1 1 calc R U . . .
H10C H 0.9730 0.7182 0.9848 0.040 Uiso 1 1 calc R U . . .
C11 C 0.4224(4) 0.68976(11) 0.9438(2) 0.0257(8) Uani 1 1 d . . . . .
H11A H 0.3956 0.6806 0.9966 0.039 Uiso 1 1 calc R U . . .
H11B H 0.4985 0.6701 0.9312 0.039 Uiso 1 1 calc R U . . .
H11C H 0.3301 0.6897 0.8958 0.039 Uiso 1 1 calc R U . . .
C12 C 0.2935(4) 0.83099(12) 0.8095(2) 0.0297(9) Uani 1 1 d . . . . .
H12A H 0.2610 0.8594 0.8232 0.045 Uiso 1 1 calc R U . . .
H12B H 0.2132 0.8102 0.8115 0.045 Uiso 1 1 calc R U . . .
H12C H 0.3109 0.8312 0.7516 0.045 Uiso 1 1 calc R U . . .
C13 C 0.8088(4) 0.41130(10) 0.1045(2) 0.0197(7) Uani 1 1 d . . . . .
H13A H 0.8135 0.3860 0.1420 0.024 Uiso 1 1 calc R U . . .
H13B H 0.8333 0.4022 0.0505 0.024 Uiso 1 1 calc R U . . .
C14 C 0.6459(4) 0.43108(11) 0.0842(2) 0.0232(7) Uani 1 1 d . . . . .
H14A H 0.6399 0.4546 0.0424 0.028 Uiso 1 1 calc R U . . .
H14B H 0.5697 0.4092 0.0571 0.028 Uiso 1 1 calc R U . . .
C15 C 0.5603(4) 0.41269(11) 0.2181(2) 0.0244(8) Uani 1 1 d . . . . .
H15A H 0.5129 0.3891 0.1794 0.029 Uiso 1 1 calc R U . . .
H15B H 0.4821 0.4238 0.2462 0.029 Uiso 1 1 calc R U . . .
C16 C 0.6971(4) 0.39501(10) 0.2880(2) 0.0211(7) Uani 1 1 d . . . . .
H16A H 0.6593 0.3748 0.3253 0.025 Uiso 1 1 calc R U . . .
H16B H 0.7677 0.3795 0.2604 0.025 Uiso 1 1 calc R U . . .
C17 C 0.9434(4) 0.41896(11) 0.3897(2) 0.0257(8) Uani 1 1 d . . . . .
H17A H 0.9841 0.3976 0.3559 0.031 Uiso 1 1 calc R U . . .
H17B H 0.9427 0.4062 0.4460 0.031 Uiso 1 1 calc R U . . .
C18 C 1.0465(4) 0.45878(12) 0.4037(2) 0.0267(8) Uani 1 1 d . . . . .
H18A H 1.0101 0.4789 0.4418 0.032 Uiso 1 1 calc R U . . .
H18B H 1.1529 0.4504 0.4332 0.032 Uiso 1 1 calc R U . . .
C19 C 1.1504(4) 0.45855(11) 0.2725(2) 0.0249(8) Uani 1 1 d . . . . .
H19A H 1.2349 0.4445 0.3152 0.030 Uiso 1 1 calc R U . . .
H19B H 1.1966 0.4799 0.2413 0.030 Uiso 1 1 calc R U . . .
C20 C 1.0643(4) 0.42472(11) 0.2072(2) 0.0214(7) Uani 1 1 d . . . . .
H20A H 1.1325 0.4141 0.1721 0.026 Uiso 1 1 calc R U . . .
H20B H 1.0348 0.4003 0.2386 0.026 Uiso 1 1 calc R U . . .
C21 C 0.4713(4) 0.47841(12) 0.1360(3) 0.0310(9) Uani 1 1 d . . . . .
H21A H 0.5008 0.5021 0.1039 0.047 Uiso 1 1 calc R U . . .
H21B H 0.4423 0.4894 0.1869 0.047 Uiso 1 1 calc R U . . .
H21C H 0.3838 0.4633 0.0990 0.047 Uiso 1 1 calc R U . . .
C22 C 0.6948(4) 0.44445(12) 0.4069(2) 0.0292(8) Uani 1 1 d . . . . .
H22A H 0.6840 0.4199 0.4426 0.044 Uiso 1 1 calc R U . . .
H22B H 0.5928 0.4549 0.3765 0.044 Uiso 1 1 calc R U . . .
H22C H 0.7511 0.4671 0.4436 0.044 Uiso 1 1 calc R U . . .
C23 C 1.1066(4) 0.52597(11) 0.3404(3) 0.0324(9) Uani 1 1 d . . . . .
H23A H 1.0411 0.5411 0.3710 0.049 Uiso 1 1 calc R U . . .
H23B H 1.1055 0.5410 0.2867 0.049 Uiso 1 1 calc R U . . .
H23C H 1.2120 0.5248 0.3768 0.049 Uiso 1 1 calc R U . . .
C24 C 0.9692(4) 0.47093(11) 0.0809(2) 0.0250(8) Uani 1 1 d . . . . .
H24A H 1.0342 0.4947 0.1084 0.037 Uiso 1 1 calc R U . . .
H24B H 0.8768 0.4821 0.0406 0.037 Uiso 1 1 calc R U . . .
H24C H 1.0263 0.4531 0.0496 0.037 Uiso 1 1 calc R U . . .
C25 C 0.2159(4) 0.72527(10) 0.7413(2) 0.0180(7) Uani 1 1 d . . . . .
C26 C 0.6367(4) 0.68308(10) 0.7179(2) 0.0165(7) Uani 1 1 d . . . . .
C27 C 0.6517(4) 0.54880(10) 0.3579(2) 0.0200(7) Uani 1 1 d . . . . .
C28 C 0.8071(4) 0.56671(10) 0.1147(2) 0.0186(7) Uani 1 1 d . . . . .
C29 C 0.3392(5) 0.58378(14) 0.1540(3) 0.0362(9) Uani 1 1 d . . . . .
C30 C 0.4778(4) 0.61040(14) 0.1664(3) 0.0396(10) Uani 1 1 d . . . . .
H30A H 0.5448 0.6054 0.2240 0.059 Uiso 1 1 calc R U . . .
H30B H 0.4481 0.6405 0.1606 0.059 Uiso 1 1 calc R U . . .
H30C H 0.5328 0.6031 0.1229 0.059 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
Se1 C25 1.797(3) . ?
Se2 C26 1.795(3) . ?
Se3 C27 1.785(3) . ?
Se4 C28 1.789(3) . ?
Co1 N9 2.073(3) . ?
Co1 N10 2.080(3) . ?
Co1 N3 2.192(3) . ?
Co1 N1 2.195(3) . ?
Co1 N2 2.252(3) . ?
Co1 N4 2.276(3) . ?
Co2 N11 2.081(3) . ?
Co2 N12 2.083(3) . ?
Co2 N8 2.161(3) . ?
Co2 N6 2.174(3) . ?
Co2 N5 2.304(2) . ?
Co2 N7 2.307(3) . ?
N1 C1 1.483(4) . ?
N1 C9 1.483(4) . ?
N1 C8 1.496(4) . ?
N2 C10 1.484(4) . ?
N2 C3 1.484(4) . ?
N2 C2 1.487(4) . ?
N3 C11 1.485(4) . ?
N3 C4 1.488(4) . ?
N3 C5 1.495(4) . ?
N4 C7 1.473(4) . ?
N4 C6 1.484(4) . ?
N4 C12 1.487(4) . ?
N5 C20 1.471(4) . ?
N5 C13 1.480(4) . ?
N5 C24 1.489(4) . ?
N6 C21 1.482(4) . ?
N6 C14 1.486(4) . ?
N6 C15 1.495(4) . ?
N7 C17 1.479(4) . ?
N7 C22 1.482(4) . ?
N7 C16 1.485(4) . ?
N8 C23 1.483(4) . ?
N8 C19 1.487(4) . ?
N8 C18 1.489(4) . ?
N9 C25 1.160(4) . ?
N10 C26 1.158(4) . ?
N11 C27 1.172(4) . ?
N12 C28 1.159(4) . ?
N13 C29 1.126(5) . ?
C1 C2 1.513(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.521(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.510(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.512(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.517(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.511(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.508(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.523(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C29 C30 1.443(6) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N9 Co1 N10 83.85(11) . . ?
N9 Co1 N3 92.57(10) . . ?
N10 Co1 N3 108.53(11) . . ?
N9 Co1 N1 110.66(10) . . ?
N10 Co1 N1 96.25(10) . . ?
N3 Co1 N1 147.80(10) . . ?
N9 Co1 N2 167.46(10) . . ?
N10 Co1 N2 89.14(10) . . ?
N3 Co1 N2 79.79(10) . . ?
N1 Co1 N2 80.38(10) . . ?
N9 Co1 N4 86.42(10) . . ?
N10 Co1 N4 167.10(11) . . ?
N3 Co1 N4 80.31(10) . . ?
N1 Co1 N4 79.29(9) . . ?
N2 Co1 N4 101.90(10) . . ?
N11 Co2 N12 85.88(11) . . ?
N11 Co2 N8 99.48(11) . . ?
N12 Co2 N8 104.22(11) . . ?
N11 Co2 N6 104.43(11) . . ?
N12 Co2 N6 98.96(11) . . ?
N8 Co2 N6 147.67(10) . . ?
N11 Co2 N5 172.12(10) . . ?
N12 Co2 N5 86.85(10) . . ?
N8 Co2 N5 79.39(10) . . ?
N6 Co2 N5 79.71(9) . . ?
N11 Co2 N7 85.88(10) . . ?
N12 Co2 N7 171.12(10) . . ?
N8 Co2 N7 80.43(10) . . ?
N6 Co2 N7 79.92(10) . . ?
N5 Co2 N7 101.54(9) . . ?
C1 N1 C9 108.8(3) . . ?
C1 N1 C8 111.9(3) . . ?
C9 N1 C8 109.2(3) . . ?
C1 N1 Co1 105.76(18) . . ?
C9 N1 Co1 109.84(19) . . ?
C8 N1 Co1 111.25(19) . . ?
C10 N2 C3 109.5(2) . . ?
C10 N2 C2 108.3(3) . . ?
C3 N2 C2 112.1(3) . . ?
C10 N2 Co1 112.8(2) . . ?
C3 N2 Co1 105.66(18) . . ?
C2 N2 Co1 108.47(19) . . ?
C11 N3 C4 107.9(2) . . ?
C11 N3 C5 108.0(2) . . ?
C4 N3 C5 112.4(2) . . ?
C11 N3 Co1 111.73(19) . . ?
C4 N3 Co1 110.65(18) . . ?
C5 N3 Co1 106.19(18) . . ?
C7 N4 C6 112.6(3) . . ?
C7 N4 C12 108.8(3) . . ?
C6 N4 C12 109.1(3) . . ?
C7 N4 Co1 104.86(19) . . ?
C6 N4 Co1 107.84(18) . . ?
C12 N4 Co1 113.6(2) . . ?
C20 N5 C13 112.3(2) . . ?
C20 N5 C24 109.1(2) . . ?
C13 N5 C24 108.0(3) . . ?
C20 N5 Co2 105.69(18) . . ?
C13 N5 Co2 107.57(17) . . ?
C24 N5 Co2 114.27(19) . . ?
C21 N6 C14 108.3(3) . . ?
C21 N6 C15 108.8(3) . . ?
C14 N6 C15 112.2(3) . . ?
C21 N6 Co2 109.2(2) . . ?
C14 N6 Co2 107.91(19) . . ?
C15 N6 Co2 110.4(2) . . ?
C17 N7 C22 108.8(3) . . ?
C17 N7 C16 112.2(3) . . ?
C22 N7 C16 108.9(3) . . ?
C17 N7 Co2 106.23(18) . . ?
C22 N7 Co2 116.1(2) . . ?
C16 N7 Co2 104.70(19) . . ?
C23 N8 C19 108.3(3) . . ?
C23 N8 C18 108.5(3) . . ?
C19 N8 C18 111.5(3) . . ?
C23 N8 Co2 109.6(2) . . ?
C19 N8 Co2 111.4(2) . . ?
C18 N8 Co2 107.5(2) . . ?
C25 N9 Co1 153.2(3) . . ?
C26 N10 Co1 155.4(3) . . ?
C27 N11 Co2 175.1(3) . . ?
C28 N12 Co2 175.3(3) . . ?
N1 C1 C2 112.1(3) . . ?
N1 C1 H1A 109.2 . . ?
C2 C1 H1A 109.2 . . ?
N1 C1 H1B 109.2 . . ?
C2 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
N2 C2 C1 108.9(3) . . ?
N2 C2 H2A 109.9 . . ?
C1 C2 H2A 109.9 . . ?
N2 C2 H2B 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
N2 C3 C4 109.9(3) . . ?
N2 C3 H3A 109.7 . . ?
C4 C3 H3A 109.7 . . ?
N2 C3 H3B 109.7 . . ?
C4 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
N3 C4 C3 113.1(3) . . ?
N3 C4 H4A 109.0 . . ?
C3 C4 H4A 109.0 . . ?
N3 C4 H4B 109.0 . . ?
C3 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
N3 C5 C6 111.8(3) . . ?
N3 C5 H5A 109.3 . . ?
C6 C5 H5A 109.3 . . ?
N3 C5 H5B 109.3 . . ?
C6 C5 H5B 109.3 . . ?
H5A C5 H5B 107.9 . . ?
N4 C6 C5 109.7(3) . . ?
N4 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
N4 C6 H6B 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
N4 C7 C8 111.3(3) . . ?
N4 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
N4 C7 H7B 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
N1 C8 C7 112.4(3) . . ?
N1 C8 H8A 109.1 . . ?
C7 C8 H8A 109.1 . . ?
N1 C8 H8B 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.9 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N5 C13 C14 108.6(3) . . ?
N5 C13 H13A 110.0 . . ?
C14 C13 H13A 110.0 . . ?
N5 C13 H13B 110.0 . . ?
C14 C13 H13B 110.0 . . ?
H13A C13 H13B 108.4 . . ?
N6 C14 C13 112.4(3) . . ?
N6 C14 H14A 109.1 . . ?
C13 C14 H14A 109.1 . . ?
N6 C14 H14B 109.1 . . ?
C13 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
N6 C15 C16 113.4(3) . . ?
N6 C15 H15A 108.9 . . ?
C16 C15 H15A 108.9 . . ?
N6 C15 H15B 108.9 . . ?
C16 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
N7 C16 C15 109.8(3) . . ?
N7 C16 H16A 109.7 . . ?
C15 C16 H16A 109.7 . . ?
N7 C16 H16B 109.7 . . ?
C15 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
N7 C17 C18 109.4(3) . . ?
N7 C17 H17A 109.8 . . ?
C18 C17 H17A 109.8 . . ?
N7 C17 H17B 109.8 . . ?
C18 C17 H17B 109.8 . . ?
H17A C17 H17B 108.2 . . ?
N8 C18 C17 112.5(3) . . ?
N8 C18 H18A 109.1 . . ?
C17 C18 H18A 109.1 . . ?
N8 C18 H18B 109.1 . . ?
C17 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
N8 C19 C20 113.1(3) . . ?
N8 C19 H19A 109.0 . . ?
C20 C19 H19A 109.0 . . ?
N8 C19 H19B 109.0 . . ?
C20 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
N5 C20 C19 109.5(3) . . ?
N5 C20 H20A 109.8 . . ?
C19 C20 H20A 109.8 . . ?
N5 C20 H20B 109.8 . . ?
C19 C20 H20B 109.8 . . ?
H20A C20 H20B 108.2 . . ?
N6 C21 H21A 109.5 . . ?
N6 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N6 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N7 C22 H22A 109.5 . . ?
N7 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N7 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N8 C23 H23A 109.5 . . ?
N8 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N8 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N5 C24 H24A 109.5 . . ?
N5 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N5 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N9 C25 Se1 178.8(3) . . ?
N10 C26 Se2 179.2(3) . . ?
N11 C27 Se3 178.8(3) . . ?
N12 C28 Se4 179.2(3) . . ?
N13 C29 C30 179.1(5) . . ?
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 . . ?

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
C9 N1 C1 C2 -165.1(3) . . . . ?
C8 N1 C1 C2 74.2(3) . . . . ?
Co1 N1 C1 C2 -47.1(3) . . . . ?
C10 N2 C2 C1 88.8(3) . . . . ?
C3 N2 C2 C1 -150.3(3) . . . . ?
Co1 N2 C2 C1 -34.0(3) . . . . ?
N1 C1 C2 N2 56.3(4) . . . . ?
C10 N2 C3 C4 -74.9(3) . . . . ?
C2 N2 C3 C4 164.9(3) . . . . ?
Co1 N2 C3 C4 46.9(3) . . . . ?
C11 N3 C4 C3 146.1(3) . . . . ?
C5 N3 C4 C3 -94.9(3) . . . . ?
Co1 N3 C4 C3 23.6(3) . . . . ?
N2 C3 C4 N3 -48.9(3) . . . . ?
C11 N3 C5 C6 -166.6(3) . . . . ?
C4 N3 C5 C6 74.5(3) . . . . ?
Co1 N3 C5 C6 -46.6(3) . . . . ?
C7 N4 C6 C5 -149.6(3) . . . . ?
C12 N4 C6 C5 89.5(3) . . . . ?
Co1 N4 C6 C5 -34.3(3) . . . . ?
N3 C5 C6 N4 56.2(3) . . . . ?
C6 N4 C7 C8 164.7(3) . . . . ?
C12 N4 C7 C8 -74.2(3) . . . . ?
Co1 N4 C7 C8 47.7(3) . . . . ?
C1 N1 C8 C7 -95.9(3) . . . . ?
C9 N1 C8 C7 143.6(3) . . . . ?
Co1 N1 C8 C7 22.2(3) . . . . ?
N4 C7 C8 N1 -48.7(4) . . . . ?
C20 N5 C13 C14 153.0(3) . . . . ?
C24 N5 C13 C14 -86.6(3) . . . . ?
Co2 N5 C13 C14 37.1(3) . . . . ?
C21 N6 C14 C13 162.3(3) . . . . ?
C15 N6 C14 C13 -77.7(3) . . . . ?
Co2 N6 C14 C13 44.1(3) . . . . ?
N5 C13 C14 N6 -56.2(3) . . . . ?
C21 N6 C15 C16 -149.0(3) . . . . ?
C14 N6 C15 C16 91.2(3) . . . . ?
Co2 N6 C15 C16 -29.1(3) . . . . ?
C17 N7 C16 C15 -160.3(3) . . . . ?
C22 N7 C16 C15 79.3(3) . . . . ?
Co2 N7 C16 C15 -45.5(3) . . . . ?
N6 C15 C16 N7 52.4(4) . . . . ?
C22 N7 C17 C18 -88.0(3) . . . . ?
C16 N7 C17 C18 151.5(3) . . . . ?
Co2 N7 C17 C18 37.6(3) . . . . ?
C23 N8 C18 C17 162.2(3) . . . . ?
C19 N8 C18 C17 -78.6(3) . . . . ?
Co2 N8 C18 C17 43.7(3) . . . . ?
N7 C17 C18 N8 -56.8(4) . . . . ?
C23 N8 C19 C20 -149.0(3) . . . . ?
C18 N8 C19 C20 91.7(3) . . . . ?
Co2 N8 C19 C20 -28.4(3) . . . . ?
C13 N5 C20 C19 -161.8(3) . . . . ?
C24 N5 C20 C19 78.5(3) . . . . ?
Co2 N5 C20 C19 -44.8(3) . . . . ?
N8 C19 C20 N5 51.0(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C30 H30C Se4 0.96 2.99 3.848(4) 149.8 .
C24 H24C Se4 0.96 3.13 4.089(3) 173.4 3_765
C24 H24A N13 0.96 2.69 3.626(5) 165.3 1_655
C19 H19A Se2 0.97 3.16 3.941(4) 139.0 3_766
C18 H18B Se3 0.97 3.11 4.040(3) 161.1 3_766
C16 H16B Se1 0.97 3.00 3.802(3) 141.5 3_666
C16 H16A Se2 0.97 3.10 3.899(3) 140.2 3_666
C10 H10B Se4 0.96 2.96 3.770(4) 143.1 1_556
C10 H10A Se1 0.96 3.07 4.029(3) 174.1 1_655
C4 H4B Se1 0.97 2.93 3.828(3) 155.0 4_676
C4 H4A Se4 0.97 3.03 3.998(3) 174.5 1_556
C1 H1B Se1 0.97 3.04 4.001(4) 171.5 1_655

_refine_diff_density_max         1.305
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.089

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1877110'
_audit_update_record             
;
2018-11-03 deposited with the CCDC.	2019-06-18 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            'C37 H48 B Co N5 O'
_chemical_formula_weight         648.54

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   15.0413(7)
_cell_length_b                   9.6313(4)
_cell_length_c                   23.5659(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.5000(10)
_cell_angle_gamma                90
_cell_volume                     3367.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    155(2)
_cell_measurement_reflns_used    9974
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      27.45

_exptl_crystal_description       black
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_F_000             1380
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.370
_exptl_absorpt_coefficient_mu    0.547
_shelx_estimated_absorpt_T_min   0.811
_shelx_estimated_absorpt_T_max   0.823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8110
_exptl_absorpt_correction_T_max  0.8233
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      155(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26122
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.289
_diffrn_reflns_theta_max         25.994
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6576
_reflns_number_gt                5460
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0353P)²+1.6406P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6576
_refine_ls_number_parameters     463
_refine_ls_number_restraints     372
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.0846
_refine_ls_wR_factor_gt          0.0803
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.018
_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 0.30579(2) 0.37033(2) 0.40956(2) 0.01759(8) Uani 1 1 d . . . . .
N1 N 0.22007(18) 0.2979(3) 0.33559(13) 0.0214(6) Uani 0.6293(15) 1 d . U P A 1
N2 N 0.3956(2) 0.2164(4) 0.38362(13) 0.0219(6) Uani 0.6293(15) 1 d . U P A 1
N3 N 0.3572(3) 0.2891(7) 0.4945(3) 0.0260(10) Uani 0.6293(15) 1 d . U P A 1
N4 N 0.1797(2) 0.3705(3) 0.44581(12) 0.0220(6) Uani 0.6293(15) 1 d . U P A 1
N1' N 0.2576(3) 0.2706(6) 0.3293(2) 0.0214(6) Uani 0.3707(15) 1 d . . P A 2
N2' N 0.4191(4) 0.2336(7) 0.4048(2) 0.0219(6) Uani 0.3707(15) 1 d . . P A 2
N3' N 0.3312(6) 0.3118(14) 0.4967(6) 0.0260(10) Uani 0.3707(15) 1 d . . P A 2
N4' N 0.1690(4) 0.3545(7) 0.4205(2) 0.0220(6) Uani 0.3707(15) 1 d . . P A 2
O1 O 0.41204(14) 0.77319(17) 0.38488(9) 0.0644(6) Uani 1 1 d . . . . .
N5 N 0.36256(12) 0.54963(17) 0.40416(8) 0.0349(4) Uani 1 1 d . . . . .
B1 B 0.21206(13) 0.7002(2) 0.13930(9) 0.0193(4) Uani 1 1 d . . . . .
C1 C 0.2509(2) 0.1557(3) 0.32460(13) 0.0279(7) Uani 0.6293(15) 1 d . U P A 1
H1A H 0.2231 0.1262 0.2864 0.034 Uiso 0.6293(15) 1 calc R U P A 1
H1B H 0.2321 0.0920 0.3523 0.034 Uiso 0.6293(15) 1 calc R U P A 1
C2 C 0.3522(2) 0.1507(4) 0.32925(17) 0.0282(7) Uani 0.6293(15) 1 d . U P A 1
H2A H 0.3718 0.0549 0.3282 0.034 Uiso 0.6293(15) 1 calc R U P A 1
H2B H 0.3701 0.1990 0.2968 0.034 Uiso 0.6293(15) 1 calc R U P A 1
C3 C 0.4077(2) 0.1138(3) 0.43055(14) 0.0345(7) Uani 0.6293(15) 1 d . U P A 1
H3A H 0.4571 0.0522 0.4261 0.041 Uiso 0.6293(15) 1 calc R U P A 1
H3B H 0.3534 0.0582 0.4283 0.041 Uiso 0.6293(15) 1 calc R U P A 1
C4 C 0.4272(3) 0.1836(5) 0.48859(18) 0.0412(10) Uani 0.6293(15) 1 d . U P A 1
H4A H 0.4287 0.1144 0.5186 0.049 Uiso 0.6293(15) 1 calc R U P A 1
H4B H 0.4858 0.2279 0.4931 0.049 Uiso 0.6293(15) 1 calc R U P A 1
C5 C 0.2783(2) 0.2243(4) 0.51459(13) 0.0309(7) Uani 0.6293(15) 1 d . U P A 1
H5A H 0.2938 0.2015 0.5551 0.037 Uiso 0.6293(15) 1 calc R U P A 1
H5B H 0.2626 0.1388 0.4935 0.037 Uiso 0.6293(15) 1 calc R U P A 1
C6 C 0.1980(3) 0.3220(4) 0.50562(15) 0.0309(7) Uani 0.6293(15) 1 d . U P A 1
H6A H 0.1454 0.2743 0.5148 0.037 Uiso 0.6293(15) 1 calc R U P A 1
H6B H 0.2103 0.4011 0.5312 0.037 Uiso 0.6293(15) 1 calc R U P A 1
C7 C 0.12282(19) 0.2685(3) 0.40873(13) 0.0255(6) Uani 0.6293(15) 1 d . U P A 1
H7A H 0.0611 0.2748 0.4155 0.031 Uiso 0.6293(15) 1 calc R U P A 1
H7B H 0.1444 0.1752 0.4185 0.031 Uiso 0.6293(15) 1 calc R U P A 1
C8 C 0.1260(3) 0.2970(5) 0.34575(15) 0.0285(7) Uani 0.6293(15) 1 d . U P A 1
H8A H 0.0923 0.2259 0.3222 0.034 Uiso 0.6293(15) 1 calc R U P A 1
H8B H 0.0981 0.3860 0.3349 0.034 Uiso 0.6293(15) 1 calc R U P A 1
C9 C 0.2291(16) 0.382(2) 0.2844(10) 0.034(2) Uani 0.6293(15) 1 d . U P A 1
H9A H 0.1940 0.3406 0.2509 0.050 Uiso 0.6293(15) 1 calc R U P A 1
H9B H 0.2913 0.3852 0.2797 0.050 Uiso 0.6293(15) 1 calc R U P A 1
H9C H 0.2077 0.4744 0.2892 0.050 Uiso 0.6293(15) 1 calc R U P A 1
C10 C 0.4842(18) 0.278(3) 0.3749(11) 0.030(2) Uani 0.6293(15) 1 d . U P A 1
H10A H 0.5127 0.3209 0.4100 0.045 Uiso 0.6293(15) 1 calc R U P A 1
H10B H 0.4740 0.3461 0.3449 0.045 Uiso 0.6293(15) 1 calc R U P A 1
H10C H 0.5224 0.2058 0.3644 0.045 Uiso 0.6293(15) 1 calc R U P A 1
C11 C 0.3952(18) 0.400(3) 0.5353(11) 0.037(3) Uani 0.6293(15) 1 d . U P A 1
H11A H 0.3500 0.4692 0.5374 0.056 Uiso 0.6293(15) 1 calc R U P A 1
H11B H 0.4460 0.4419 0.5220 0.056 Uiso 0.6293(15) 1 calc R U P A 1
H11C H 0.4143 0.3603 0.5727 0.056 Uiso 0.6293(15) 1 calc R U P A 1
C12 C 0.1346(16) 0.505(2) 0.4439(7) 0.036(2) Uani 0.6293(15) 1 d . U P A 1
H12A H 0.0776 0.4949 0.4567 0.054 Uiso 0.6293(15) 1 calc R U P A 1
H12B H 0.1251 0.5398 0.4052 0.054 Uiso 0.6293(15) 1 calc R U P A 1
H12C H 0.1716 0.5692 0.4686 0.054 Uiso 0.6293(15) 1 calc R U P A 1
C1' C 0.3239(5) 0.1686(8) 0.3157(3) 0.0279(7) Uani 0.3707(15) 1 d . . P A 2
H1'1 H 0.3629 0.2120 0.2920 0.034 Uiso 0.3707(15) 1 calc R U P A 2
H1'2 H 0.2928 0.0922 0.2942 0.034 Uiso 0.3707(15) 1 calc R U P A 2
C2' C 0.3794(4) 0.1145(6) 0.3695(2) 0.0282(7) Uani 0.3707(15) 1 d . . P A 2
H2'1 H 0.3420 0.0600 0.3910 0.034 Uiso 0.3707(15) 1 calc R U P A 2
H2'2 H 0.4270 0.0552 0.3600 0.034 Uiso 0.3707(15) 1 calc R U P A 2
C3' C 0.4546(5) 0.1843(7) 0.4641(3) 0.0345(7) Uani 0.3707(15) 1 d . . P A 2
H3'1 H 0.5025 0.2455 0.4817 0.041 Uiso 0.3707(15) 1 calc R U P A 2
H3'2 H 0.4795 0.0918 0.4623 0.041 Uiso 0.3707(15) 1 calc R U P A 2
C4' C 0.3807(5) 0.1817(9) 0.5000(3) 0.0412(10) Uani 0.3707(15) 1 d . . P A 2
H4'1 H 0.3393 0.1067 0.4870 0.049 Uiso 0.3707(15) 1 calc R U P A 2
H4'2 H 0.4067 0.1636 0.5398 0.049 Uiso 0.3707(15) 1 calc R U P A 2
C5' C 0.2430(5) 0.2970(8) 0.5171(3) 0.0309(7) Uani 0.3707(15) 1 d . . P A 2
H5'1 H 0.2272 0.3841 0.5336 0.037 Uiso 0.3707(15) 1 calc R U P A 2
H5'2 H 0.2479 0.2265 0.5469 0.037 Uiso 0.3707(15) 1 calc R U P A 2
C6' C 0.1710(4) 0.2572(6) 0.4682(2) 0.0309(7) Uani 0.3707(15) 1 d . . P A 2
H6'1 H 0.1823 0.1641 0.4554 0.037 Uiso 0.3707(15) 1 calc R U P A 2
H6'2 H 0.1129 0.2571 0.4811 0.037 Uiso 0.3707(15) 1 calc R U P A 2
C7' C 0.1155(5) 0.2947(8) 0.3663(3) 0.0255(6) Uani 0.3707(15) 1 d . . P A 2
H7'1 H 0.0647 0.2425 0.3757 0.031 Uiso 0.3707(15) 1 calc R U P A 2
H7'2 H 0.0922 0.3694 0.3405 0.031 Uiso 0.3707(15) 1 calc R U P A 2
C8' C 0.1736(3) 0.2013(6) 0.3371(2) 0.0285(7) Uani 0.3707(15) 1 d . . P A 2
H8'1 H 0.1877 0.1180 0.3600 0.034 Uiso 0.3707(15) 1 calc R U P A 2
H8'2 H 0.1408 0.1738 0.2999 0.034 Uiso 0.3707(15) 1 calc R U P A 2
C9' C 0.240(3) 0.395(4) 0.2872(18) 0.034(2) Uani 0.3707(15) 1 d . . P A 2
H9'1 H 0.1970 0.3683 0.2543 0.050 Uiso 0.3707(15) 1 calc R U P A 2
H9'2 H 0.2955 0.4214 0.2751 0.050 Uiso 0.3707(15) 1 calc R U P A 2
H9'3 H 0.2169 0.4717 0.3062 0.050 Uiso 0.3707(15) 1 calc R U P A 2
C10' C 0.491(3) 0.295(5) 0.3795(19) 0.030(2) Uani 0.3707(15) 1 d . . P A 2
H10D H 0.5215 0.3633 0.4054 0.045 Uiso 0.3707(15) 1 calc R U P A 2
H10E H 0.4658 0.3395 0.3438 0.045 Uiso 0.3707(15) 1 calc R U P A 2
H10F H 0.5324 0.2247 0.3723 0.045 Uiso 0.3707(15) 1 calc R U P A 2
C11' C 0.387(3) 0.422(5) 0.532(2) 0.037(3) Uani 0.3707(15) 1 d . . P A 2
H11D H 0.3979 0.3936 0.5716 0.056 Uiso 0.3707(15) 1 calc R U P A 2
H11E H 0.3541 0.5079 0.5284 0.056 Uiso 0.3707(15) 1 calc R U P A 2
H11F H 0.4428 0.4332 0.5183 0.056 Uiso 0.3707(15) 1 calc R U P A 2
C12' C 0.131(3) 0.494(4) 0.4327(13) 0.036(2) Uani 0.3707(15) 1 d . . P A 2
H12D H 0.0691 0.4832 0.4375 0.054 Uiso 0.3707(15) 1 calc R U P A 2
H12E H 0.1342 0.5555 0.4011 0.054 Uiso 0.3707(15) 1 calc R U P A 2
H12F H 0.1650 0.5319 0.4672 0.054 Uiso 0.3707(15) 1 calc R U P A 2
C13 C 0.38540(15) 0.6590(2) 0.39396(10) 0.0361(5) Uani 1 1 d . . . . .
C14 C 0.30539(11) 0.62521(18) 0.17185(7) 0.0190(4) Uani 1 1 d . . . . .
C15 C 0.34078(12) 0.50631(18) 0.14973(8) 0.0224(4) Uani 1 1 d . . . . .
H15 H 0.3115 0.4708 0.1149 0.027 Uiso 1 1 calc R U . . .
C16 C 0.41754(12) 0.43875(19) 0.17723(8) 0.0258(4) Uani 1 1 d . . . . .
H16 H 0.4388 0.3606 0.1606 0.031 Uiso 1 1 calc R U . . .
C17 C 0.46239(12) 0.4875(2) 0.22933(8) 0.0277(4) Uani 1 1 d . . . . .
H17 H 0.5143 0.4437 0.2477 0.033 Uiso 1 1 calc R U . . .
C18 C 0.42849(12) 0.6027(2) 0.25353(8) 0.0271(4) Uani 1 1 d . . . . .
H18 H 0.4575 0.6362 0.2888 0.033 Uiso 1 1 calc R U . . .
C19 C 0.35121(12) 0.66896(19) 0.22552(8) 0.0232(4) Uani 1 1 d . . . . .
H19 H 0.3292 0.7451 0.2431 0.028 Uiso 1 1 calc R U . . .
C20 C 0.19701(12) 0.67405(17) 0.06916(8) 0.0200(4) Uani 1 1 d . . . . .
C21 C 0.26913(13) 0.6826(2) 0.03877(8) 0.0266(4) Uani 1 1 d . . . . .
H21 H 0.3263 0.7000 0.0593 0.032 Uiso 1 1 calc R U . . .
C22 C 0.26006(15) 0.6663(2) -0.02047(9) 0.0343(5) Uani 1 1 d . . . . .
H22 H 0.3104 0.6724 -0.0386 0.041 Uiso 1 1 calc R U . . .
C23 C 0.17573(16) 0.6411(2) -0.05246(9) 0.0367(5) Uani 1 1 d . . . . .
H23 H 0.1689 0.6284 -0.0921 0.044 Uiso 1 1 calc R U . . .
C24 C 0.10217(15) 0.6350(2) -0.02458(9) 0.0357(5) Uani 1 1 d . . . . .
H24 H 0.0450 0.6194 -0.0455 0.043 Uiso 1 1 calc R U . . .
C25 C 0.11301(13) 0.6520(2) 0.03467(8) 0.0270(4) Uani 1 1 d . . . . .
H25 H 0.0621 0.6487 0.0523 0.032 Uiso 1 1 calc R U . . .
C26 C 0.13235(11) 0.63128(18) 0.17017(7) 0.0192(4) Uani 1 1 d . . . . .
C27 C 0.11154(12) 0.68497(19) 0.22177(8) 0.0237(4) Uani 1 1 d . . . . .
H27 H 0.1407 0.7653 0.2368 0.028 Uiso 1 1 calc R U . . .
C28 C 0.04934(13) 0.6235(2) 0.25144(9) 0.0291(4) Uani 1 1 d . . . . .
H28 H 0.0383 0.6622 0.2858 0.035 Uiso 1 1 calc R U . . .
C29 C 0.00383(13) 0.5050(2) 0.23004(9) 0.0300(5) Uani 1 1 d . . . . .
H29 H -0.0388 0.4643 0.2493 0.036 Uiso 1 1 calc R U . . .
C30 C 0.02276(13) 0.4480(2) 0.17960(9) 0.0287(5) Uani 1 1 d . . . . .
H30 H -0.0071 0.3681 0.1647 0.034 Uiso 1 1 calc R U . . .
C31 C 0.08623(12) 0.50940(19) 0.15097(8) 0.0237(4) Uani 1 1 d . . . . .
H31 H 0.0986 0.4677 0.1176 0.028 Uiso 1 1 calc R U . . .
C32 C 0.21364(12) 0.86980(18) 0.14699(7) 0.0206(4) Uani 1 1 d . . . . .
C33 C 0.13330(13) 0.9458(2) 0.13737(8) 0.0277(4) Uani 1 1 d . . . . .
H33 H 0.0792 0.8978 0.1282 0.033 Uiso 1 1 calc R U . . .
C34 C 0.13060(15) 1.0895(2) 0.14089(9) 0.0331(5) Uani 1 1 d . . . . .
H34 H 0.0755 1.1356 0.1340 0.040 Uiso 1 1 calc R U . . .
C35 C 0.20950(16) 1.1640(2) 0.15467(8) 0.0328(5) Uani 1 1 d . . . . .
H35 H 0.2082 1.2603 0.1576 0.039 Uiso 1 1 calc R U . . .
C36 C 0.29036(15) 1.0935(2) 0.16407(8) 0.0317(5) Uani 1 1 d . . . . .
H36 H 0.3441 1.1424 0.1735 0.038 Uiso 1 1 calc R U . . .
C37 C 0.29201(13) 0.94939(19) 0.15959(8) 0.0242(4) Uani 1 1 d . . . . .
H37 H 0.3475 0.9044 0.1652 0.029 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 N5 1.9399(17) . ?
Co1 N3' 2.102(14) . ?
Co1 N1 2.108(3) . ?
Co1 N4' 2.122(7) . ?
Co1 N1' 2.138(6) . ?
Co1 N2 2.161(4) . ?
Co1 N3 2.169(7) . ?
Co1 N2' 2.171(7) . ?
Co1 N4 2.205(3) . ?
N1 C8 1.474(5) . ?
N1 C9 1.48(3) . ?
N1 C1 1.483(4) . ?
N2 C3 1.472(5) . ?
N2 C2 1.481(5) . ?
N2 C10 1.50(3) . ?
N3 C4 1.486(5) . ?
N3 C11 1.49(3) . ?
N3 C5 1.486(7) . ?
N4 C12 1.46(2) . ?
N4 C6 1.467(4) . ?
N4 C7 1.487(4) . ?
N1' C8' 1.467(7) . ?
N1' C1' 1.473(9) . ?
N1' C9' 1.55(4) . ?
N2' C10' 1.44(5) . ?
N2' C2' 1.483(7) . ?
N2' C3' 1.489(8) . ?
N3' C4' 1.453(10) . ?
N3' C5' 1.492(12) . ?
N3' C11' 1.51(5) . ?
N4' C6' 1.461(8) . ?
N4' C12' 1.51(4) . ?
N4' C7' 1.508(8) . ?
O1 C13 1.201(3) . ?
N5 C13 1.146(3) . ?
B1 C26 1.642(3) . ?
B1 C32 1.643(3) . ?
B1 C20 1.650(3) . ?
B1 C14 1.651(2) . ?
C1 C2 1.510(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.509(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.518(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.518(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C1' C2' 1.492(8) . ?
C1' H1'1 0.9700 . ?
C1' H1'2 0.9700 . ?
C2' H2'1 0.9700 . ?
C2' H2'2 0.9700 . ?
C3' C4' 1.505(9) . ?
C3' H3'1 0.9700 . ?
C3' H3'2 0.9700 . ?
C4' H4'1 0.9700 . ?
C4' H4'2 0.9700 . ?
C5' C6' 1.496(8) . ?
C5' H5'1 0.9700 . ?
C5' H5'2 0.9700 . ?
C6' H6'1 0.9700 . ?
C6' H6'2 0.9700 . ?
C7' C8' 1.498(9) . ?
C7' H7'1 0.9700 . ?
C7' H7'2 0.9700 . ?
C8' H8'1 0.9700 . ?
C8' H8'2 0.9700 . ?
C9' H9'1 0.9600 . ?
C9' H9'2 0.9600 . ?
C9' H9'3 0.9600 . ?
C10' H10D 0.9600 . ?
C10' H10E 0.9600 . ?
C10' H10F 0.9600 . ?
C11' H11D 0.9600 . ?
C11' H11E 0.9600 . ?
C11' H11F 0.9600 . ?
C12' H12D 0.9600 . ?
C12' H12E 0.9600 . ?
C12' H12F 0.9600 . ?
C14 C15 1.399(2) . ?
C14 C19 1.402(2) . ?
C15 C16 1.389(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.382(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.383(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.393(3) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.397(3) . ?
C20 C25 1.401(2) . ?
C21 C22 1.389(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.386(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.378(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.388(3) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C31 1.400(2) . ?
C26 C27 1.404(3) . ?
C27 C28 1.389(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.383(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.381(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.389(3) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C37 1.396(3) . ?
C32 C33 1.399(3) . ?
C33 C34 1.387(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.379(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.379(3) . ?
C35 H35 0.9300 . ?
C36 C37 1.392(3) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?

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
N5 Co1 N3' 107.0(4) . . ?
N5 Co1 N1 117.12(10) . . ?
N5 Co1 N4' 121.21(18) . . ?
N3' Co1 N4' 83.4(3) . . ?
N5 Co1 N1' 115.51(17) . . ?
N3' Co1 N1' 136.4(4) . . ?
N4' Co1 N1' 83.18(19) . . ?
N5 Co1 N2 106.84(11) . . ?
N1 Co1 N2 82.23(10) . . ?
N5 Co1 N3 106.7(2) . . ?
N1 Co1 N3 136.0(2) . . ?
N2 Co1 N3 82.48(14) . . ?
N5 Co1 N2' 100.30(19) . . ?
N3' Co1 N2' 82.6(3) . . ?
N4' Co1 N2' 138.4(3) . . ?
N1' Co1 N2' 80.57(18) . . ?
N5 Co1 N4 116.16(10) . . ?
N1 Co1 N4 82.68(10) . . ?
N2 Co1 N4 136.71(13) . . ?
N3 Co1 N4 80.88(14) . . ?
C8 N1 C9 110.9(10) . . ?
C8 N1 C1 111.0(3) . . ?
C9 N1 C1 106.8(10) . . ?
C8 N1 Co1 109.9(2) . . ?
C9 N1 Co1 111.6(7) . . ?
C1 N1 Co1 106.49(19) . . ?
C3 N2 C2 110.2(3) . . ?
C3 N2 C10 111.4(11) . . ?
C2 N2 C10 109.0(10) . . ?
C3 N2 Co1 104.7(2) . . ?
C2 N2 Co1 109.3(2) . . ?
C10 N2 Co1 112.2(10) . . ?
C4 N3 C11 110.4(10) . . ?
C4 N3 C5 110.9(5) . . ?
C11 N3 C5 109.7(12) . . ?
C4 N3 Co1 108.1(4) . . ?
C11 N3 Co1 112.2(9) . . ?
C5 N3 Co1 105.3(3) . . ?
C12 N4 C6 108.9(7) . . ?
C12 N4 C7 110.5(7) . . ?
C6 N4 C7 110.7(3) . . ?
C12 N4 Co1 114.4(9) . . ?
C6 N4 Co1 109.5(2) . . ?
C7 N4 Co1 102.7(2) . . ?
C8' N1' C1' 110.6(5) . . ?
C8' N1' C9' 111.9(16) . . ?
C1' N1' C9' 115.1(18) . . ?
C8' N1' Co1 105.5(4) . . ?
C1' N1' Co1 110.4(4) . . ?
C9' N1' Co1 102.5(14) . . ?
C10' N2' C2' 110.3(18) . . ?
C10' N2' C3' 110.0(18) . . ?
C2' N2' C3' 109.1(6) . . ?
C10' N2' Co1 115(2) . . ?
C2' N2' Co1 104.6(4) . . ?
C3' N2' Co1 107.9(4) . . ?
C4' N3' C5' 112.0(10) . . ?
C4' N3' C11' 110.1(17) . . ?
C5' N3' C11' 109(2) . . ?
C4' N3' Co1 107.0(7) . . ?
C5' N3' Co1 108.3(6) . . ?
C11' N3' Co1 110.2(19) . . ?
C6' N4' C12' 112.7(13) . . ?
C6' N4' C7' 110.3(6) . . ?
C12' N4' C7' 109.6(13) . . ?
C6' N4' Co1 104.1(4) . . ?
C12' N4' Co1 111.5(15) . . ?
C7' N4' Co1 108.5(4) . . ?
C13 N5 Co1 169.32(19) . . ?
C26 B1 C32 110.56(15) . . ?
C26 B1 C20 113.12(14) . . ?
C32 B1 C20 105.03(14) . . ?
C26 B1 C14 104.15(14) . . ?
C32 B1 C14 112.82(14) . . ?
C20 B1 C14 111.37(15) . . ?
N1 C1 C2 110.9(3) . . ?
N1 C1 H1A 109.5 . . ?
C2 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 108.0 . . ?
N2 C2 C1 110.2(3) . . ?
N2 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
N2 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
N2 C3 C4 111.3(3) . . ?
N2 C3 H3A 109.4 . . ?
C4 C3 H3A 109.4 . . ?
N2 C3 H3B 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
N3 C4 C3 110.8(4) . . ?
N3 C4 H4A 109.5 . . ?
C3 C4 H4A 109.5 . . ?
N3 C4 H4B 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
N3 C5 C6 110.7(3) . . ?
N3 C5 H5A 109.5 . . ?
C6 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
N4 C6 C5 110.5(3) . . ?
N4 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
N4 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
N4 C7 C8 110.3(3) . . ?
N4 C7 H7A 109.6 . . ?
C8 C7 H7A 109.6 . . ?
N4 C7 H7B 109.6 . . ?
C8 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
N1 C8 C7 110.2(3) . . ?
N1 C8 H8A 109.6 . . ?
C7 C8 H8A 109.6 . . ?
N1 C8 H8B 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1' C1' C2' 110.6(6) . . ?
N1' C1' H1'1 109.5 . . ?
C2' C1' H1'1 109.5 . . ?
N1' C1' H1'2 109.5 . . ?
C2' C1' H1'2 109.5 . . ?
H1'1 C1' H1'2 108.1 . . ?
N2' C2' C1' 108.8(5) . . ?
N2' C2' H2'1 109.9 . . ?
C1' C2' H2'1 109.9 . . ?
N2' C2' H2'2 109.9 . . ?
C1' C2' H2'2 109.9 . . ?
H2'1 C2' H2'2 108.3 . . ?
N2' C3' C4' 110.4(6) . . ?
N2' C3' H3'1 109.6 . . ?
C4' C3' H3'1 109.6 . . ?
N2' C3' H3'2 109.6 . . ?
C4' C3' H3'2 109.6 . . ?
H3'1 C3' H3'2 108.1 . . ?
N3' C4' C3' 112.0(8) . . ?
N3' C4' H4'1 109.2 . . ?
C3' C4' H4'1 109.2 . . ?
N3' C4' H4'2 109.2 . . ?
C3' C4' H4'2 109.2 . . ?
H4'1 C4' H4'2 107.9 . . ?
N3' C5' C6' 110.2(7) . . ?
N3' C5' H5'1 109.6 . . ?
C6' C5' H5'1 109.6 . . ?
N3' C5' H5'2 109.6 . . ?
C6' C5' H5'2 109.6 . . ?
H5'1 C5' H5'2 108.1 . . ?
N4' C6' C5' 110.4(5) . . ?
N4' C6' H6'1 109.6 . . ?
C5' C6' H6'1 109.6 . . ?
N4' C6' H6'2 109.6 . . ?
C5' C6' H6'2 109.6 . . ?
H6'1 C6' H6'2 108.1 . . ?
C8' C7' N4' 110.4(5) . . ?
C8' C7' H7'1 109.6 . . ?
N4' C7' H7'1 109.6 . . ?
C8' C7' H7'2 109.6 . . ?
N4' C7' H7'2 109.6 . . ?
H7'1 C7' H7'2 108.1 . . ?
N1' C8' C7' 111.3(5) . . ?
N1' C8' H8'1 109.4 . . ?
C7' C8' H8'1 109.4 . . ?
N1' C8' H8'2 109.4 . . ?
C7' C8' H8'2 109.4 . . ?
H8'1 C8' H8'2 108.0 . . ?
N1' C9' H9'1 109.5 . . ?
N1' C9' H9'2 109.5 . . ?
H9'1 C9' H9'2 109.5 . . ?
N1' C9' H9'3 109.5 . . ?
H9'1 C9' H9'3 109.5 . . ?
H9'2 C9' H9'3 109.5 . . ?
N2' C10' H10D 109.5 . . ?
N2' C10' H10E 109.5 . . ?
H10D C10' H10E 109.5 . . ?
N2' C10' H10F 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?
N3' C11' H11D 109.5 . . ?
N3' C11' H11E 109.5 . . ?
H11D C11' H11E 109.5 . . ?
N3' C11' H11F 109.5 . . ?
H11D C11' H11F 109.5 . . ?
H11E C11' H11F 109.5 . . ?
N4' C12' H12D 109.5 . . ?
N4' C12' H12E 109.5 . . ?
H12D C12' H12E 109.5 . . ?
N4' C12' H12F 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
N5 C13 O1 177.6(3) . . ?
C15 C14 C19 114.94(16) . . ?
C15 C14 B1 122.10(15) . . ?
C19 C14 B1 122.79(16) . . ?
C16 C15 C14 123.19(17) . . ?
C16 C15 H15 118.4 . . ?
C14 C15 H15 118.4 . . ?
C17 C16 C15 120.11(18) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 118.67(17) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
C17 C18 C19 120.52(17) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C14 122.50(18) . . ?
C18 C19 H19 118.7 . . ?
C14 C19 H19 118.7 . . ?
C21 C20 C25 114.42(17) . . ?
C21 C20 B1 120.97(16) . . ?
C25 C20 B1 124.46(17) . . ?
C22 C21 C20 123.56(18) . . ?
C22 C21 H21 118.2 . . ?
C20 C21 H21 118.2 . . ?
C23 C22 C21 119.7(2) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C24 C23 C22 118.87(19) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C23 C24 C25 120.27(19) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C20 123.12(19) . . ?
C24 C25 H25 118.4 . . ?
C20 C25 H25 118.4 . . ?
C31 C26 C27 114.79(17) . . ?
C31 C26 B1 123.71(16) . . ?
C27 C26 B1 121.24(16) . . ?
C28 C27 C26 122.95(18) . . ?
C28 C27 H27 118.5 . . ?
C26 C27 H27 118.5 . . ?
C29 C28 C27 120.15(19) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C30 C29 C28 118.82(19) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
C29 C30 C31 120.32(18) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C30 C31 C26 122.94(18) . . ?
C30 C31 H31 118.5 . . ?
C26 C31 H31 118.5 . . ?
C37 C32 C33 115.05(17) . . ?
C37 C32 B1 124.43(16) . . ?
C33 C32 B1 120.40(16) . . ?
C34 C33 C32 123.05(19) . . ?
C34 C33 H33 118.5 . . ?
C32 C33 H33 118.5 . . ?
C35 C34 C33 120.05(19) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C36 C35 C34 118.89(18) . . ?
C36 C35 H35 120.6 . . ?
C34 C35 H35 120.6 . . ?
C35 C36 C37 120.35(19) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C36 C37 C32 122.57(18) . . ?
C36 C37 H37 118.7 . . ?
C32 C37 H37 118.7 . . ?

_refine_diff_density_max         0.381
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1877109'
_audit_update_record             
;
2018-11-03 deposited with the CCDC.	2019-06-18 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            'C16 H28 Co N10'
_chemical_formula_weight         419.41

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'
Co Co 0.3494 0.9721 '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/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   11.4759(19)
_cell_length_b                   14.976(3)
_cell_length_c                   11.4761(19)
_cell_angle_alpha                90
_cell_angle_beta                 90.840(2)
_cell_angle_gamma                90
_cell_volume                     1972.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    155(2)
_cell_measurement_reflns_used    6726
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      27.41

_exptl_crystal_description       black
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_F_000             884
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.390
_exptl_absorpt_coefficient_mu    0.894
_shelx_estimated_absorpt_T_min   0.700
_shelx_estimated_absorpt_T_max   0.722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6998
_exptl_absorpt_correction_T_max  0.7219
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      155(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15710
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.236
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3876
_reflns_number_gt                3396
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0391P)²+0.5928P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3876
_refine_ls_number_parameters     248
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0295
_refine_ls_wR_factor_ref         0.0779
_refine_ls_wR_factor_gt          0.0751
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_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 0.74905(2) 0.25121(2) 0.54419(2) 0.01363(9) Uani 1 1 d . . . . .
N1 N 0.83708(11) 0.13085(9) 0.46290(12) 0.0172(3) Uani 1 1 d . . . . .
N2 N 0.81410(11) 0.31177(9) 0.38551(12) 0.0169(3) Uani 1 1 d . . . . .
N3 N 0.90380(11) 0.32986(9) 0.61777(12) 0.0176(3) Uani 1 1 d . . . . .
N4 N 0.78688(11) 0.17354(9) 0.70079(12) 0.0191(3) Uani 1 1 d . . . . .
N5 N 0.58956(12) 0.18864(10) 0.50222(14) 0.0255(3) Uani 1 1 d . . . . .
N6 N 0.40425(14) 0.10897(12) 0.5147(2) 0.0467(5) Uani 1 1 d . . . . .
N7 N 0.20269(14) 0.16376(12) 0.50638(16) 0.0388(4) Uani 1 1 d . . . . .
N8 N 0.64219(13) 0.35508(10) 0.59669(14) 0.0272(3) Uani 1 1 d . . . . .
N9 N 0.47289(12) 0.45194(10) 0.62733(13) 0.0253(3) Uani 1 1 d . . . . .
N10 N 0.27479(16) 0.42272(13) 0.55048(19) 0.0490(5) Uani 1 1 d . . . . .
C1 C 0.92691(14) 0.16874(11) 0.38622(15) 0.0199(3) Uani 1 1 d . . . . .
H1A H 0.9567 0.1225 0.3356 0.024 Uiso 1 1 calc R U . . .
H1B H 0.9913 0.1917 0.4331 0.024 Uiso 1 1 calc R U . . .
C2 C 0.87434(17) 0.24344(11) 0.31341(16) 0.0224(4) Uani 1 1 d . . . . .
H2A H 0.9356 0.2722 0.2698 0.027 Uiso 1 1 calc R U . . .
H2B H 0.8190 0.2182 0.2579 0.027 Uiso 1 1 calc R U . . .
C3 C 0.89323(14) 0.38642(11) 0.41956(15) 0.0204(3) Uani 1 1 d . . . . .
H3A H 0.8469 0.4375 0.4424 0.025 Uiso 1 1 calc R U . . .
H3B H 0.9389 0.4038 0.3528 0.025 Uiso 1 1 calc R U . . .
C4 C 0.97444(14) 0.36123(11) 0.51886(15) 0.0200(3) Uani 1 1 d . . . . .
H4A H 1.0269 0.3143 0.4944 0.024 Uiso 1 1 calc R U . . .
H4B H 1.0207 0.4125 0.5424 0.024 Uiso 1 1 calc R U . . .
C5 C 0.96956(15) 0.26632(12) 0.69172(16) 0.0216(4) Uani 1 1 d . . . . .
H5A H 1.0244 0.2987 0.7410 0.026 Uiso 1 1 calc R U . . .
H5B H 1.0134 0.2259 0.6429 0.026 Uiso 1 1 calc R U . . .
C6 C 0.88686(15) 0.21295(13) 0.76735(15) 0.0254(4) Uani 1 1 d . . . . .
H6A H 0.9301 0.1652 0.8053 0.030 Uiso 1 1 calc R U . . .
H6B H 0.8569 0.2517 0.8277 0.030 Uiso 1 1 calc R U . . .
C7 C 0.81054(16) 0.08052(11) 0.66294(16) 0.0243(4) Uani 1 1 d . . . . .
H7A H 0.7374 0.0513 0.6433 0.029 Uiso 1 1 calc R U . . .
H7B H 0.8466 0.0479 0.7269 0.029 Uiso 1 1 calc R U . . .
C8 C 0.88943(15) 0.07740(11) 0.55881(15) 0.0222(4) Uani 1 1 d . . . . .
H8A H 0.9654 0.1013 0.5798 0.027 Uiso 1 1 calc R U . . .
H8B H 0.8994 0.0161 0.5337 0.027 Uiso 1 1 calc R U . . .
C9 C 0.75889(16) 0.07261(11) 0.39303(17) 0.0266(4) Uani 1 1 d . . . . .
H9A H 0.7194 0.1076 0.3346 0.040 Uiso 1 1 calc R U . . .
H9B H 0.7026 0.0455 0.4430 0.040 Uiso 1 1 calc R U . . .
H9C H 0.8039 0.0269 0.3561 0.040 Uiso 1 1 calc R U . . .
C10 C 0.71571(16) 0.35029(12) 0.31739(16) 0.0272(4) Uani 1 1 d . . . . .
H10A H 0.6768 0.3943 0.3636 0.041 Uiso 1 1 calc R U . . .
H10B H 0.6618 0.3038 0.2964 0.041 Uiso 1 1 calc R U . . .
H10C H 0.7448 0.3778 0.2481 0.041 Uiso 1 1 calc R U . . .
C11 C 0.86875(16) 0.40791(12) 0.68800(17) 0.0277(4) Uani 1 1 d . . . . .
H11A H 0.8158 0.3891 0.7472 0.042 Uiso 1 1 calc R U . . .
H11B H 0.8311 0.4511 0.6384 0.042 Uiso 1 1 calc R U . . .
H11C H 0.9366 0.4342 0.7240 0.042 Uiso 1 1 calc R U . . .
C12 C 0.68338(15) 0.17162(13) 0.77754(16) 0.0282(4) Uani 1 1 d . . . . .
H12A H 0.6189 0.1449 0.7364 0.042 Uiso 1 1 calc R U . . .
H12B H 0.6634 0.2315 0.7995 0.042 Uiso 1 1 calc R U . . .
H12C H 0.7012 0.1373 0.8462 0.042 Uiso 1 1 calc R U . . .
C13 C 0.49855(15) 0.15589(11) 0.50829(16) 0.0226(4) Uani 1 1 d . . . . .
C14 C 0.29921(15) 0.14335(12) 0.51003(16) 0.0249(4) Uani 1 1 d . . . . .
C15 C 0.55959(14) 0.39839(11) 0.60743(14) 0.0192(3) Uani 1 1 d . . . . .
C16 C 0.36900(15) 0.43262(11) 0.58332(16) 0.0255(4) Uani 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
Co1 N8 2.0756(15) . ?
Co1 N5 2.1058(14) . ?
Co1 N2 2.1762(14) . ?
Co1 N4 2.1791(14) . ?
Co1 N1 2.2731(13) . ?
Co1 N3 2.2826(13) . ?
N1 C1 1.478(2) . ?
N1 C9 1.479(2) . ?
N1 C8 1.481(2) . ?
N2 C10 1.481(2) . ?
N2 C3 1.489(2) . ?
N2 C2 1.492(2) . ?
N3 C5 1.475(2) . ?
N3 C11 1.479(2) . ?
N3 C4 1.481(2) . ?
N4 C7 1.486(2) . ?
N4 C12 1.489(2) . ?
N4 C6 1.491(2) . ?
N5 C13 1.157(2) . ?
N6 C13 1.293(2) . ?
N6 C14 1.311(2) . ?
N7 C14 1.149(2) . ?
N8 C15 1.157(2) . ?
N9 C15 1.301(2) . ?
N9 C16 1.320(2) . ?
N10 C16 1.149(2) . ?
C1 C2 1.516(2) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.509(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.522(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.510(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N8 Co1 N5 83.38(6) . . ?
N8 Co1 N2 98.16(6) . . ?
N5 Co1 N2 107.56(5) . . ?
N8 Co1 N4 105.78(6) . . ?
N5 Co1 N4 96.50(6) . . ?
N2 Co1 N4 147.78(5) . . ?
N8 Co1 N1 168.93(5) . . ?
N5 Co1 N1 86.75(5) . . ?
N2 Co1 N1 80.04(5) . . ?
N4 Co1 N1 80.26(5) . . ?
N8 Co1 N3 88.03(5) . . ?
N5 Co1 N3 169.47(5) . . ?
N2 Co1 N3 79.63(5) . . ?
N4 Co1 N3 79.97(5) . . ?
N1 Co1 N3 102.29(5) . . ?
C1 N1 C9 109.05(13) . . ?
C1 N1 C8 111.78(13) . . ?
C9 N1 C8 108.68(13) . . ?
C1 N1 Co1 104.95(9) . . ?
C9 N1 Co1 114.86(10) . . ?
C8 N1 Co1 107.55(10) . . ?
C10 N2 C3 107.67(12) . . ?
C10 N2 C2 109.29(13) . . ?
C3 N2 C2 112.01(13) . . ?
C10 N2 Co1 109.63(10) . . ?
C3 N2 Co1 107.98(10) . . ?
C2 N2 Co1 110.22(10) . . ?
C5 N3 C11 109.71(13) . . ?
C5 N3 C4 111.37(13) . . ?
C11 N3 C4 108.86(13) . . ?
C5 N3 Co1 105.58(10) . . ?
C11 N3 Co1 113.15(10) . . ?
C4 N3 Co1 108.17(9) . . ?
C7 N4 C12 107.80(13) . . ?
C7 N4 C6 112.24(13) . . ?
C12 N4 C6 108.61(13) . . ?
C7 N4 Co1 107.12(10) . . ?
C12 N4 Co1 110.31(10) . . ?
C6 N4 Co1 110.72(10) . . ?
C13 N5 Co1 163.20(15) . . ?
C13 N6 C14 123.64(17) . . ?
C15 N8 Co1 160.01(14) . . ?
C15 N9 C16 119.12(15) . . ?
N1 C1 C2 109.63(13) . . ?
N1 C1 H1A 109.7 . . ?
C2 C1 H1A 109.7 . . ?
N1 C1 H1B 109.7 . . ?
C2 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
N2 C2 C1 112.60(14) . . ?
N2 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
N2 C2 H2B 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
N2 C3 C4 112.21(13) . . ?
N2 C3 H3A 109.2 . . ?
C4 C3 H3A 109.2 . . ?
N2 C3 H3B 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
N3 C4 C3 108.61(13) . . ?
N3 C4 H4A 110.0 . . ?
C3 C4 H4A 110.0 . . ?
N3 C4 H4B 110.0 . . ?
C3 C4 H4B 110.0 . . ?
H4A C4 H4B 108.3 . . ?
N3 C5 C6 110.41(14) . . ?
N3 C5 H5A 109.6 . . ?
C6 C5 H5A 109.6 . . ?
N3 C5 H5B 109.6 . . ?
C6 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
N4 C6 C5 113.41(14) . . ?
N4 C6 H6A 108.9 . . ?
C5 C6 H6A 108.9 . . ?
N4 C6 H6B 108.9 . . ?
C5 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
N4 C7 C8 112.00(13) . . ?
N4 C7 H7A 109.2 . . ?
C8 C7 H7A 109.2 . . ?
N4 C7 H7B 109.2 . . ?
C8 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
N1 C8 C7 109.27(13) . . ?
N1 C8 H8A 109.8 . . ?
C7 C8 H8A 109.8 . . ?
N1 C8 H8B 109.8 . . ?
C7 C8 H8B 109.8 . . ?
H8A C8 H8B 108.3 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N5 C13 N6 172.18(19) . . ?
N7 C14 N6 172.3(2) . . ?
N8 C15 N9 174.05(18) . . ?
N10 C16 N9 173.6(2) . . ?

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
C9 N1 C1 C2 76.59(16) . . . . ?
C8 N1 C1 C2 -163.23(13) . . . . ?
Co1 N1 C1 C2 -46.95(14) . . . . ?
C10 N2 C2 C1 -148.83(14) . . . . ?
C3 N2 C2 C1 91.95(16) . . . . ?
Co1 N2 C2 C1 -28.29(16) . . . . ?
N1 C1 C2 N2 52.55(18) . . . . ?
C10 N2 C3 C4 161.96(14) . . . . ?
C2 N2 C3 C4 -77.87(17) . . . . ?
Co1 N2 C3 C4 43.66(15) . . . . ?
C5 N3 C4 C3 152.69(13) . . . . ?
C11 N3 C4 C3 -86.23(15) . . . . ?
Co1 N3 C4 C3 37.09(14) . . . . ?
N2 C3 C4 N3 -55.56(18) . . . . ?
C11 N3 C5 C6 77.55(17) . . . . ?
C4 N3 C5 C6 -161.86(14) . . . . ?
Co1 N3 C5 C6 -44.68(15) . . . . ?
C7 N4 C6 C5 93.85(17) . . . . ?
C12 N4 C6 C5 -147.06(15) . . . . ?
Co1 N4 C6 C5 -25.80(17) . . . . ?
N3 C5 C6 N4 49.26(19) . . . . ?
C12 N4 C7 C8 163.22(14) . . . . ?
C6 N4 C7 C8 -77.22(17) . . . . ?
Co1 N4 C7 C8 44.51(16) . . . . ?
C1 N1 C8 C7 151.16(14) . . . . ?
C9 N1 C8 C7 -88.43(16) . . . . ?
Co1 N1 C8 C7 36.48(15) . . . . ?
N4 C7 C8 N1 -56.19(18) . . . . ?

_refine_diff_density_max         0.300
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.094

