# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_sql-1_3-Co-NCS
_database_code_depnum_ccdc_archive 'CCDC 1916015'
loop_
_audit_author_name
_audit_author_address
'Ewa Patyk-Kazmierczak'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2019-05-14 deposited with the CCDC.	2020-06-16 downloaded from the CCDC.
;
_audit_creation_date             2018-08-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2014/7
# start Validation Reply Form
_vrf_RINTA01_sql-1_3-Co-NCS      
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: 'Obtained crystals were very small and diffracted poorly;
good diffraction was observed only to resolution of about 1.5Angstrom,
however, using only data up to this resolution hindered crystal structure
solution. Therefore, data up to 0.95Angstrom resolution was used for
structure solution and refinement but that resulted in inclusion of very poor,
weak reflections affecting the Rint value.'
;
_vrf_THETM01_sql-1_3-Co-NCS      
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: 'Obtained crystals were very small and diffracted 
poorly hindering collection of data at higher resolution'
;
_vrf_PLAT020_sql-1_3-Co-NCS      
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.255 Report
RESPONSE: 'Obtained crystals were very small and diffracted poorly;
good diffraction was observed only to resolution of about 1.5Angstrom,
however, using only data up to this resolution hindered crystal structure
solution. Therefore, data up to 0.95Angstrom resolution was used for
structure solution and refinement but that resulted in inclusion of very poor,
weak reflections affecting the Rint value.'
;
_vrf_PLAT242_sql-1_3-Co-NCS      
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C2D Check 
RESPONSE: 'Disorder hard to model.'
;
# end Validation Reply Form
_chemical_name_common            sql-1,3-Co-NCS
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H16 Co N10 S2'
_chemical_formula_sum            'C24 H16 Co N10 S2'
_chemical_formula_weight         567.52
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0180 0.0090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3650 3.6140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0310 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3330 0.5570 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   10.1578(19)
_cell_length_b                   11.4859(18)
_cell_length_c                   14.985(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.365(17)
_cell_angle_gamma                90
_cell_volume                     1677.5(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2049
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      52.44
_cell_measurement_theta_min      3.85
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.394
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.5349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1682 before and 0.1057 after correction. The Ratio of minimum to maximum transmission is 0.7126. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             578
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2551
_diffrn_reflns_av_unetI/netI     0.1707
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12368
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        53.958
_diffrn_reflns_theta_max         53.958
_diffrn_reflns_theta_min         3.848
_diffrn_ambient_temperature      300.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1006
_reflns_number_total             1971
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         1971
_refine_ls_number_restraints     82
_refine_ls_R_factor_all          0.2123
_refine_ls_R_factor_gt           0.1287
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1982P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3214
_refine_ls_wR_factor_ref         0.3547
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C2C'-C3C'
 1.39 with sigma of 0.02
 C2C-C3C
 1.39 with sigma of 0.02
 C3C'-C4C
 1.39 with sigma of 0.02
 C4C-C3C
 1.39 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N1C \\sim C2C \\sim C3C \\sim C4C \\sim C5C \\sim C6C \\sim C7C \\sim N8C:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
N1C \\sim C2C \\sim C2C' \\sim C3C \\sim C3C' \\sim C4C \\sim C5C \\sim C6C
\\sim C7C \\sim N8C: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02
4. Others
 Sof(C2C')=Sof(H2C')=Sof(C3C')=Sof(H3C')=1-FVAR(1)
 Sof(C2C)=Sof(H2C)=Sof(C3C)=Sof(H3C)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C6B(H6B), C5B(H5B), C3B(H3B), C2B(H2B), C2C(H2C), C2C'(H2C'), C3C(H3C),
 C3C'(H3C'), C6C(H6C), C7C(H7C)
5.b Fitted hexagon refined as free rotating group:
 N1B(C6B,C5B,C4B,C3B,C2B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1A Co 0.5000 0.1364(2) 0.2500 0.0556(12) Uani 1 2 d S T P A .
N1B N 0.6464(7) 0.1430(6) 0.3939(4) 0.066(3) Uani 1 1 d . . . . .
C6B C 0.7873(7) 0.1486(7) 0.4070(4) 0.072(4) Uani 1 1 d G . . . .
H6B H 0.8221 0.1512 0.3559 0.086 Uiso 1 1 calc R . . . .
C5B C 0.8762(5) 0.1502(8) 0.4965(5) 0.084(5) Uani 1 1 d G . . . .
H5B H 0.9704 0.1539 0.5053 0.101 Uiso 1 1 calc R . . . .
C4B C 0.8242(7) 0.1462(8) 0.5729(4) 0.069(4) Uani 1 1 d G . . . .
C3B C 0.6833(8) 0.1406(8) 0.5598(4) 0.111(6) Uani 1 1 d G . . . .
H3B H 0.6485 0.1380 0.6109 0.134 Uiso 1 1 calc R . . . .
C2B C 0.5944(5) 0.1390(8) 0.4703(5) 0.094(5) Uani 1 1 d G . . . .
H2B H 0.5002 0.1353 0.4615 0.113 Uiso 1 1 calc R . . . .
N1C N 0.5000 0.3267(12) 0.2500 0.069(4) Uani 1 2 d S TU P . .
N1D N 0.3359(10) 0.1395(8) 0.3042(6) 0.056(3) Uani 1 1 d . . . . .
C2C C 0.6131(18) 0.3885(13) 0.2663(12) 0.075(4) Uani 0.764(12) 1 d D U . A 1
H2C H 0.6952 0.3477 0.2772 0.090 Uiso 0.764(12) 1 calc R . . A 1
C2C' C 0.518(5) 0.392(4) 0.179(4) 0.073(4) Uani 0.236(12) 1 d D U . A 2
H2C' H 0.5375 0.3519 0.1306 0.087 Uiso 0.236(12) 1 calc R . . A 2
C2D C 0.2556(12) 0.1557(10) 0.3435(9) 0.060(4) Uani 1 1 d . . . . .
C3C C 0.6210(15) 0.5073(13) 0.2686(12) 0.076(4) Uani 0.764(12) 1 d D U . A 1
H3C H 0.7060 0.5440 0.2825 0.091 Uiso 0.764(12) 1 calc R . . A 1
C3C' C 0.509(5) 0.511(4) 0.172(2) 0.075(5) Uani 0.236(12) 1 d D U . A 2
H3C' H 0.5086 0.5491 0.1171 0.090 Uiso 0.236(12) 1 calc R . . A 2
S3D S 0.1514(7) 0.1757(6) 0.4032(5) 0.195(3) Uani 1 1 d . . . . .
C4C C 0.5000 0.5741(16) 0.2500 0.072(4) Uani 1 2 d DS TU P . .
C5C C 0.5000 0.7034(17) 0.2500 0.069(4) Uani 1 2 d S TU P A .
C6C C 0.3997(13) 0.7643(11) 0.1878(9) 0.078(3) Uani 1 1 d . U . . .
H6C H 0.3290 0.7257 0.1449 0.094 Uiso 1 1 calc R . . A .
C7B C 0.9209(14) 0.1470(12) 0.6688(8) 0.081(5) Uani 1 1 d . . . . .
C7C C 0.4051(13) 0.8866(11) 0.1898(9) 0.075(3) Uani 1 1 d . U . . .
H7C H 0.3379 0.9277 0.1462 0.090 Uiso 1 1 calc R . . . .
N8B N 0.8641(12) 0.1463(11) 0.7392(9) 0.108(5) Uani 1 1 d . . . . .
N8C N 0.5000 0.9454(11) 0.2500 0.055(3) Uani 1 2 d S TU P . .
N9B N 0.9477(13) 0.1464(12) 0.8259(8) 0.118(5) 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
Co1A N1B 2.250(5) 2_655 ?
Co1A N1B 2.250(5) . ?
Co1A N1C 2.186(15) . ?
Co1A N1D 2.050(11) 2_655 ?
Co1A N1D 2.050(11) . ?
Co1A N8C 2.194(13) 1_545 ?
N1B C6B 1.3900 . ?
N1B C2B 1.3900 . ?
C6B H6B 0.9300 . ?
C6B C5B 1.3900 . ?
C5B H5B 0.9300 . ?
C5B C4B 1.3900 . ?
C4B C3B 1.3900 . ?
C4B C7B 1.495(12) . ?
C3B H3B 0.9300 . ?
C3B C2B 1.3900 . ?
C2B H2B 0.9300 . ?
N1C C2C 1.314(17) . ?
N1C C2C 1.314(17) 2_655 ?
N1C C2C' 1.35(5) . ?
N1C C2C' 1.35(5) 2_655 ?
N1D C2D 1.147(13) . ?
C2C H2C 0.9300 . ?
C2C C3C 1.367(15) . ?
C2C' H2C' 0.9300 . ?
C2C' C3C' 1.38(2) . ?
C2D S3D 1.583(13) . ?
C3C H3C 0.9300 . ?
C3C C4C 1.408(13) . ?
C3C' H3C' 0.9300 . ?
C3C' C4C 1.396(19) . ?
C4C C3C 1.408(14) 2_655 ?
C4C C3C' 1.40(2) 2_655 ?
C4C C5C 1.49(2) . ?
C5C C6C 1.365(15) 2_655 ?
C5C C6C 1.365(15) . ?
C6C H6C 0.9300 . ?
C6C C7C 1.405(16) . ?
C7B N8B 1.337(15) . ?
C7B N9B 1.315(16) 2_756 ?
C7C H7C 0.9300 . ?
C7C N8C 1.307(13) . ?
N8B N9B 1.337(16) . ?
N8C Co1A 2.194(13) 1_565 ?
N8C C7C 1.307(13) 2_655 ?
N9B C7B 1.315(16) 2_756 ?

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
N1B Co1A N1B 176.1(4) . 2_655 ?
N1C Co1A N1B 88.1(2) . 2_655 ?
N1C Co1A N1B 88.1(2) . . ?
N1C Co1A N8C 180.0 . 1_545 ?
N1D Co1A N1B 90.6(3) 2_655 2_655 ?
N1D Co1A N1B 89.3(3) 2_655 . ?
N1D Co1A N1B 89.3(3) . 2_655 ?
N1D Co1A N1B 90.6(3) . . ?
N1D Co1A N1C 89.0(3) 2_655 . ?
N1D Co1A N1C 89.0(3) . . ?
N1D Co1A N1D 178.0(5) . 2_655 ?
N1D Co1A N8C 91.0(3) 2_655 1_545 ?
N1D Co1A N8C 91.0(3) . 1_545 ?
N8C Co1A N1B 91.9(2) 1_545 2_655 ?
N8C Co1A N1B 91.9(2) 1_545 . ?
C6B N1B Co1A 120.9(4) . . ?
C6B N1B C2B 120.0 . . ?
C2B N1B Co1A 119.1(4) . . ?
N1B C6B H6B 120.0 . . ?
C5B C6B N1B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C6B C5B C4B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B C7B 119.5(7) . . ?
C3B C4B C7B 120.5(7) . . ?
C4B C3B H3B 120.0 . . ?
C4B C3B C2B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
N1B C2B H2B 120.0 . . ?
C3B C2B N1B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C2C N1C Co1A 122.7(9) 2_655 . ?
C2C N1C Co1A 122.7(9) . . ?
C2C N1C C2C 114.6(19) . 2_655 ?
C2C' N1C Co1A 124(2) . . ?
C2C' N1C Co1A 124(2) 2_655 . ?
C2C' N1C C2C' 113(4) 2_655 . ?
C2D N1D Co1A 168.8(9) . . ?
N1C C2C H2C 117.1 . . ?
N1C C2C C3C 125.9(16) . . ?
C3C C2C H2C 117.1 . . ?
N1C C2C' H2C' 116.8 . . ?
N1C C2C' C3C' 126(5) . . ?
C3C' C2C' H2C' 116.8 . . ?
N1D C2D S3D 176.5(12) . . ?
C2C C3C H3C 120.1 . . ?
C2C C3C C4C 119.8(16) . . ?
C4C C3C H3C 120.1 . . ?
C2C' C3C' H3C' 121.1 . . ?
C2C' C3C' C4C 118(4) . . ?
C4C C3C' H3C' 121.1 . . ?
C3C C4C C3C 114.0(19) 2_655 . ?
C3C C4C C5C 123.0(9) 2_655 . ?
C3C C4C C5C 123.0(9) . . ?
C3C' C4C C3C' 118(4) 2_655 . ?
C3C' C4C C5C 121(2) 2_655 . ?
C3C' C4C C5C 121(2) . . ?
C6C C5C C4C 120.8(9) . . ?
C6C C5C C4C 120.8(9) 2_655 . ?
C6C C5C C6C 118.3(18) . 2_655 ?
C5C C6C H6C 120.7 . . ?
C5C C6C C7C 118.7(13) . . ?
C7C C6C H6C 120.7 . . ?
N8B C7B C4B 116.4(12) . . ?
N9B C7B C4B 116.0(11) 2_756 . ?
N9B C7B N8B 127.5(12) 2_756 . ?
C6C C7C H7C 118.4 . . ?
N8C C7C C6C 123.2(13) . . ?
N8C C7C H7C 118.4 . . ?
N9B N8B C7B 118.0(11) . . ?
C7C N8C Co1A 121.1(8) . 1_565 ?
C7C N8C Co1A 121.1(8) 2_655 1_565 ?
C7C N8C C7C 117.8(16) . 2_655 ?
C7B N9B N8B 114.5(11) 2_756 . ?

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
Co1A N1B C6B C5B -178.7(5) . . . . ?
Co1A N1B C2B C3B 178.7(5) . . . . ?
Co1A N1C C2C C3C -179.1(13) . . . . ?
Co1A N1C C2C' C3C' 175(4) . . . . ?
N1B C6B C5B C4B 0.0 . . . . ?
C6B N1B C2B C3B 0.0 . . . . ?
C6B C5B C4B C3B 0.0 . . . . ?
C6B C5B C4B C7B 179.5(9) . . . . ?
C5B C4B C3B C2B 0.0 . . . . ?
C5B C4B C7B N8B 178.2(9) . . . . ?
C5B C4B C7B N9B -2.8(16) . . . 2_756 ?
C4B C3B C2B N1B 0.0 . . . . ?
C4B C7B N8B N9B 179.7(12) . . . . ?
C3B C4B C7B N8B -2.3(15) . . . . ?
C3B C4B C7B N9B 176.7(10) . . . 2_756 ?
C2B N1B C6B C5B 0.0 . . . . ?
N1C C2C C3C C4C -2(2) . . . . ?
N1C C2C' C3C' C4C 10(7) . . . . ?
C2C N1C C2C C3C 0.9(13) 2_655 . . . ?
C2C C3C C4C C3C 0.8(11) . . . 2_655 ?
C2C C3C C4C C5C -179.2(11) . . . . ?
C2C' N1C C2C' C3C' -5(4) 2_655 . . . ?
C2C' C3C' C4C C3C' -4(3) . . . 2_655 ?
C2C' C3C' C4C C5C 176(3) . . . . ?
C3C C4C C5C C6C -36.7(10) 2_655 . . . ?
C3C C4C C5C C6C 143.3(10) . . . . ?
C3C C4C C5C C6C 143.3(10) 2_655 . . 2_655 ?
C3C C4C C5C C6C -36.7(10) . . . 2_655 ?
C3C' C4C C5C C6C -119(2) 2_655 . . . ?
C3C' C4C C5C C6C 61(2) . . . . ?
C3C' C4C C5C C6C -119(2) . . . 2_655 ?
C3C' C4C C5C C6C 61(2) 2_655 . . 2_655 ?
C4C C5C C6C C7C -179.2(8) . . . . ?
C5C C6C C7C N8C -1.7(17) . . . . ?
C6C C5C C6C C7C 0.8(8) 2_655 . . . ?
C6C C7C N8C Co1A -179.1(8) . . . 1_565 ?
C6C C7C N8C C7C 0.9(8) . . . 2_655 ?
C7B C4B C3B C2B -179.5(9) . . . . ?
C7B N8B N9B C7B -0.2(18) . . . 2_756 ?
N9B C7B N8B N9B 1(2) 2_756 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_tri2
_database_code_depnum_ccdc_archive 'CCDC 1916018'
loop_
_audit_author_name
_audit_author_address
'Ewa Patyk-Kazmierczak'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2019-05-14 deposited with the CCDC.	2020-06-16 downloaded from the CCDC.
;
_audit_creation_date             2019-04-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
# start Validation Reply Form
_vrf_THETM01_tri2                
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: 'Poorly diffracting low-quality sample crystal'
;
_vrf_PLAT084_tri2                
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.37 Report
RESPONSE: 'Poor data quality affected quality of 
the final structural model'
;
_vrf_PLAT341_tri2                
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02038 Ang.  
RESPONSE: 'Poor data quality affected quality of 
the final structural model'
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H32 Co2 N28 S4, 4(C8 H10)'
_chemical_formula_sum            'C84 H72 Co2 N28 S4'
_chemical_formula_weight         1719.79
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.6994(5)
_cell_length_b                   20.4799(7)
_cell_length_c                   21.1055(7)
_cell_angle_alpha                78.892(2)
_cell_angle_beta                 73.265(2)
_cell_angle_gamma                79.327(2)
_cell_volume                     5511.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      50.39
_cell_measurement_theta_min      2.89
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.770
_exptl_absorpt_coefficient_mu    3.452
_exptl_absorpt_correction_T_max  0.928528
_exptl_absorpt_correction_T_min  0.779076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 239541 reflections, Rint = 0.1743
 (56228 with I > 3sig(I), Rint = 0.0766)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.036
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             1780
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.1287
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13415
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        54.366
_diffrn_reflns_theta_max         54.366
_diffrn_reflns_theta_min         2.220
_diffrn_ambient_temperature      150.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7695
_reflns_number_total             13415
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1440
_refine_ls_number_reflns         13415
_refine_ls_number_restraints     1101
_refine_ls_R_factor_all          0.2223
_refine_ls_R_factor_gt           0.1356
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1371P)²+46.0089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3066
_refine_ls_wR_factor_ref         0.3684
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.631(3)
 0.369(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C2T-C9T
 1.5 with sigma of 0.02
 C1T-C8T
 1.5 with sigma of 0.02
 C7M-C2M
 1.5 with sigma of 0.02
 C7V-C1V
 1.5 with sigma of 0.02
 C8U-C1T
 1.5 with sigma of 0.02
 C8U-C2U
 1.5 with sigma of 0.02
 C8O-C6N
 1.5 with sigma of 0.02
 C8V-C7V
 -2.75 with sigma of 0.02
 C8V-C2V
 1.5 with sigma of 0.02
 C9T-C1T
 2.45 with sigma of 0.04
 C9T-C3T
 2.45 with sigma of 0.04
 C8T-C2T
 2.45 with sigma of 0.04
 C8T-C7T
 2.45 with sigma of 0.04
 C7M-C3M
 2.45 with sigma of 0.04
 C7M-C1M
 2.45 with sigma of 0.04
 C7V-C6V
 2.45 with sigma of 0.04
 C8U-C1U
 2.45 with sigma of 0.04
 C8U-C3U
 2.45 with sigma of 0.04
 C7U-C6U
 2.45 with sigma of 0.04
 C7U-C2U
 2.45 with sigma of 0.04
 C6M-C2M
 2.45 with sigma of 0.04
 C6M-C0CA
 2.45 with sigma of 0.04
 C8V-C3V
 2.45 with sigma of 0.04
 C8V-C1V
 2.45 with sigma of 0.04
 C8S-C3S
 2.45 with sigma of 0.04
 C8S-C1S
 2.45 with sigma of 0.04
 C7S-C6S
 2.45 with sigma of 0.04
 C7S-C2S
 2.45 with sigma of 0.04
4. Restrained planarity
 C8T, C1T, C9T, C3T, C5T
 with sigma of 0.01
 C7V, C8V, C2V, C1V, C6V, C5V, C4V, C3V
 with sigma of 0.01
 C8S, C2S, C6S, C7S, C5S, C3S, C4S, C1S
 with sigma of 0.01
 C8O, C6N, C1N, C7N, C2N, C8N, C3N, C5N, C4N
 with sigma of 0.01
5. Rigid bond restraints
 C7E, N8E, N9E, C10E, N11E, N12E
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
6. Uiso/Uaniso restraints and constraints
C7T \\sim C5T \\sim C1T \\sim C4T \\sim C2T \\sim C3T: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
C8T \\sim C1T \\sim C7T \\sim C5T \\sim C4T \\sim C3T \\sim C2T \\sim C9T:
within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
C8U \\sim C2U \\sim C1U \\sim C7U \\sim C6U \\sim C5U \\sim C4U \\sim C3U:
within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
C3M \\sim C2M \\sim C7M \\sim C1M \\sim C0CA \\sim C5M \\sim C4M \\sim C6M:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C7V \\sim C1V \\sim C8V \\sim C2V \\sim C3V \\sim C4V \\sim C5V \\sim C6V:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C7Q \\sim C8Q \\sim C2Q \\sim C1Q \\sim C6Q \\sim C5Q \\sim C4Q \\sim C3Q:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C2L \\sim C1L \\sim C6L \\sim C5L \\sim C4L \\sim C3L: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
N16D \\sim C17D \\sim C18D \\sim C13D \\sim C14D \\sim C15D: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04
C2G \\sim S3G: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C1S \\sim C6S \\sim C2S \\sim C7S \\sim C5S \\sim C3S \\sim C8S \\sim C4S:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C7R \\sim C1R \\sim C2R \\sim C8R \\sim C3R \\sim C4R \\sim C5R \\sim C6R:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
N8E \\sim N9E \\sim N12E \\sim N11E: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C2T) \\sim Ueq, Uanis(C7T) \\sim Ueq, Uanis(C5T) \\sim Ueq, Uanis(C1T)
\\sim Ueq, Uanis(C4T) \\sim Ueq, Uanis(C3T) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C2U) \\sim Ueq, Uanis(C5U) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C9T) \\sim Ueq, Uanis(C8T) \\sim Ueq, Uanis(C8U) \\sim Ueq, Uanis(C2U)
\\sim Ueq, Uanis(C3U) \\sim Ueq, Uanis(C4U) \\sim Ueq, Uanis(C6U) \\sim Ueq,
Uanis(C1U) \\sim Ueq, Uanis(C7U) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C1M) \\sim Ueq, Uanis(C2M) \\sim Ueq, Uanis(C7M) \\sim Ueq, Uanis(C3M)
\\sim Ueq, Uanis(C4M) \\sim Ueq, Uanis(C0CA) \\sim Ueq, Uanis(C5M) \\sim Ueq,
Uanis(C6M) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(C7V) \\sim Ueq, Uanis(C2V) \\sim Ueq, Uanis(C1V) \\sim Ueq, Uanis(C3V)
\\sim Ueq, Uanis(C8V) \\sim Ueq, Uanis(C6V) \\sim Ueq, Uanis(C4V) \\sim Ueq,
Uanis(C5V) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(C5Q) \\sim Ueq, Uanis(C6Q) \\sim Ueq, Uanis(C1Q) \\sim Ueq, Uanis(C2Q)
\\sim Ueq, Uanis(C3Q) \\sim Ueq, Uanis(C4Q) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C8L) \\sim Ueq, Uanis(C7L) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C3L) \\sim Ueq, Uanis(C1L) \\sim Ueq, Uanis(C6L) \\sim Ueq, Uanis(C2L)
\\sim Ueq, Uanis(C5L) \\sim Ueq, Uanis(C4L) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(N16D) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(C2G) \\sim Ueq, Uanis(S3G) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N16B) \\sim Ueq, Uanis(C17B) \\sim Ueq, Uanis(C18B) \\sim Ueq,
Uanis(C13B) \\sim Ueq, Uanis(C14B) \\sim Ueq, Uanis(C15B) \\sim Ueq,
Uanis(C10B) \\sim Ueq, Uanis(N11B) \\sim Ueq, Uanis(N12B) \\sim Ueq, Uanis(C7B)
\\sim Ueq, Uanis(N8B) \\sim Ueq, Uanis(N9B) \\sim Ueq, Uanis(C4B) \\sim Ueq,
Uanis(C5B) \\sim Ueq, Uanis(C6B) \\sim Ueq, Uanis(N1B) \\sim Ueq, Uanis(C2B)
\\sim Ueq, Uanis(C3B) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(N1C) \\sim Ueq, Uanis(C6C) \\sim Ueq, Uanis(C5C) \\sim Ueq, Uanis(C4C)
\\sim Ueq, Uanis(C3C) \\sim Ueq, Uanis(C2C) \\sim Ueq, Uanis(C7C) \\sim Ueq,
Uanis(N12C) \\sim Ueq, Uanis(N11C) \\sim Ueq, Uanis(N9C) \\sim Ueq, Uanis(N8C)
\\sim Ueq, Uanis(C10C) \\sim Ueq, Uanis(C13C) \\sim Ueq, Uanis(C18C) \\sim Ueq,
Uanis(C14C) \\sim Ueq, Uanis(C15C) \\sim Ueq, Uanis(N16C) \\sim Ueq,
Uanis(C17C) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C2S) \\sim Ueq, Uanis(C1S) \\sim Ueq, Uanis(C6S) \\sim Ueq, Uanis(C7S)
\\sim Ueq, Uanis(C5S) \\sim Ueq, Uanis(C3S) \\sim Ueq, Uanis(C8S) \\sim Ueq,
Uanis(C4S) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(C2H) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C4N) \\sim Ueq, Uanis(C5N) \\sim Ueq, Uanis(C6N) \\sim Ueq, Uanis(C1N)
\\sim Ueq, Uanis(C2N) \\sim Ueq, Uanis(C3N) \\sim Ueq, Uanis(C8N) \\sim Ueq,
Uanis(C7N) \\sim Ueq, Uanis(C8O) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
7. Others
 Sof(N16C)=Sof(C17C)=Sof(H17C)=Sof(C18C)=Sof(H18C)=Sof(C13C)=Sof(C14C)=
 Sof(H14C)=Sof(C15C)=Sof(H15C)=Sof(N1C)=Sof(C2C)=Sof(H2C)=Sof(C3C)=Sof(H3C)=
 Sof(C4C)=Sof(C5C)=Sof(H5C)=Sof(C6C)=Sof(H6C)=Sof(C10C)=Sof(N11C)=Sof(N12C)=
 Sof(C7C)=Sof(N8C)=Sof(N9C)=1-FVAR(1)
 Sof(N16B)=Sof(C17B)=Sof(H17B)=Sof(C18B)=Sof(H18B)=Sof(C13B)=Sof(C14B)=
 Sof(H14B)=Sof(C15B)=Sof(H15B)=Sof(C7B)=Sof(N8B)=Sof(N9B)=Sof(C10B)=Sof(N11B)=
 Sof(N12B)=Sof(N1B)=Sof(C2B)=Sof(H2B)=Sof(C3B)=Sof(H3B)=Sof(C4B)=Sof(C5B)=
 Sof(H5B)=Sof(C6B)=Sof(H6B)=FVAR(1)
 Sof(H2N)=Sof(C8O)=Sof(H8OA)=Sof(H8OB)=Sof(H8OC)=1-FVAR(2)
 Sof(H6N)=Sof(C8N)=Sof(H8NA)=Sof(H8NB)=Sof(H8NC)=FVAR(2)
 Sof(S3H)=Sof(C2H)=1-FVAR(3)
 Sof(S3G)=Sof(C2G)=FVAR(3)
 Fixed Sof: C1R(0.8) C2R(0.8) C3R(0.8) H3R(0.8) C4R(0.8) H4R(0.8) C5R(0.8)
 H5R(0.8) C6R(0.8) H6R(0.8) C8R(0.8) H8RA(0.8) H8RB(0.8) H8RC(0.8) C1L(0.5)
 C6L(0.5) H6L(0.5) C5L(0.5) H5L(0.5) C4L(0.5) H4L(0.5) C3L(0.5) H3L(0.5)
 C2L(0.5) C7R(0.8) H7RA(0.8) H7RB(0.8) H7RC(0.8) C3Q(0.5) H3Q(0.5) C4Q(0.5)
 H4Q(0.5) C5Q(0.5) H5Q(0.5) C6Q(0.5) H6Q(0.5) C1Q(0.5) C2Q(0.5) C7T(0.25)
 H7T(0.25) C5T(0.25) H5T(0.25) C4T(0.25) H4T(0.25) C3T(0.25) H3T(0.25)
 C2T(0.25) C1T(0.25) C8Q(0.5) H8QA(0.5) H8QB(0.5) H8QC(0.5) C7Q(0.5) H7QA(0.5)
 H7QB(0.5) H7QC(0.5) C8L(0.5) H8LA(0.5) H8LB(0.5) H8LC(0.5) C7L(0.5) H7LA(0.5)
 H7LB(0.5) H7LC(0.5) C6U(0.25) H6U(0.25) C5U(0.25) H5U(0.25) C4U(0.25)
 H4U(0.25) C3U(0.25) H3U(0.25) C2U(0.25) C1U(0.25) C8U(0.25) H8UA(0.25)
 H8UB(0.25) H8UC(0.25) C7U(0.25) H7UA(0.25) H7UB(0.25) H7UC(0.25) C9T(0.25)
 H9TA(0.25) H9TB(0.25) H9TC(0.25) C8T(0.25) H8TA(0.25) H8TB(0.25) H8TC(0.25)
 C0CA(0.25) H0CA(0.25) C1M(0.25) C2M(0.25) C3M(0.25) H3M(0.25) C4M(0.25)
 H4M(0.25) C5M(0.25) H5M(0.25) C1S(0.2) C6S(0.2) H6S(0.2) C5S(0.2) H5S(0.2)
 C4S(0.2) H4S(0.2) C3S(0.2) H3S(0.2) C2S(0.2) C2V(0.25) C1V(0.25) C6V(0.25)
 H6V(0.25) C5V(0.25) H5V(0.25) C4V(0.25) H4V(0.25) C3V(0.25) H3V(0.25)
 C7V(0.25) H7VA(0.25) H7VB(0.25) H7VC(0.25) C8V(0.25) H8VA(0.25) H8VB(0.25)
 H8VC(0.25) C7M(0.25) H7MA(0.25) H7MB(0.25) H7MC(0.25) C7S(0.2) H7SA(0.2)
 H7SB(0.2) H7SC(0.2) C6M(0.25) H6MA(0.25) H6MB(0.25) H6MC(0.25) C8S(0.2)
 H8SA(0.2) H8SB(0.2) H8SC(0.2)
8.a Aromatic/amide H refined with riding coordinates:
 C17C(H17C), C18C(H18C), C14C(H14C), C15C(H15C), C2C(H2C), C3C(H3C), C5C(H5C),
 C6C(H6C), C2A(H2A), C15D(H15D), C14D(H14D), C3A(H3A), C5D(H5D), C15A(H15A),
 C17D(H17D), C2E(H2E), C6D(H6D), C3E(H3E), C17E(H17E), C18E(H18E), C14A(H14A),
 C2D(H2D), C6A(H6A), C17A(H17A), C5A(H5A), C18D(H18D), C18A(H18A), C6E(H6E),
 C15E(H15E), C3D(H3D), C5E(H5E), C14E(H14E), C2N(H2N), C3N(H3N), C4N(H4N),
 C5N(H5N), C6N(H6N), C3R(H3R), C4R(H4R), C5R(H5R), C6R(H6R), C6L(H6L), C5L(H5L),
  C4L(H4L), C3L(H3L), C3Q(H3Q), C4Q(H4Q), C5Q(H5Q), C6Q(H6Q), C17B(H17B),
 C18B(H18B), C14B(H14B), C15B(H15B), C2B(H2B), C3B(H3B), C5B(H5B), C6B(H6B),
 C7T(H7T), C5T(H5T), C4T(H4T), C3T(H3T), C6U(H6U), C5U(H5U), C4U(H4U), C3U(H3U),
  C0CA(H0CA), C3M(H3M), C4M(H4M), C5M(H5M), C6S(H6S), C5S(H5S), C4S(H4S),
 C3S(H3S), C6V(H6V), C5V(H5V), C4V(H4V), C3V(H3V)
8.b Fitted hexagon refined as free rotating group:
 N16C(C17C,C18C,C13C,C14C,C15C), N1C(C2C,C3C,C4C,C5C,C6C), C1N(C2N,C3N,C4N,C5N,
 C6N), C10C(N11C,N12C,C7C,N8C,N9C), C1R(C2R,C3R,C4R,C5R,C6R), C1L(C6L,C5L,C4L,
 C3L,C2L), C3Q(C4Q,C5Q,C6Q,C1Q,C2Q), N16B(C17B,C18B,C13B,C14B,C15B), C7B(N8B,
 N9B,C10B,N11B,N12B), N1B(C2B,C3B,C4B,C5B,C6B), C7T(C5T,C4T,C3T,C2T,C1T),
 C6U(C5U,C4U,C3U,C2U,C1U), C0CA(C1M,C2M,C3M,C4M,C5M), C1S(C6S,C5S,C4S,C3S,C2S),
 C2V(C1V,C6V,C5V,C4V,C3V)
8.c Idealised Me refined with riding coordinates:
 C7N(H7NA,H7NB,H7NC), C8R(H8RA,H8RB,H8RC), C7R(H7RA,H7RB,H7RC), C8L(H8LA,H8LB,
 H8LC), C7L(H7LA,H7LB,H7LC), C8U(H8UA,H8UB,H8UC), C7U(H7UA,H7UB,H7UC), C9T(H9TA,
 H9TB,H9TC), C8T(H8TA,H8TB,H8TC), C7V(H7VA,H7VB,H7VC), C8V(H8VA,H8VB,H8VC),
 C7M(H7MA,H7MB,H7MC), C7S(H7SA,H7SB,H7SC), C6M(H6MA,H6MB,H6MC), C8S(H8SA,H8SB,
 H8SC)
8.d Idealised Me refined as rotating group:
 C8N(H8NA,H8NB,H8NC), C8Q(H8QA,H8QB,H8QC), C7Q(H7QA,H7QB,H7QC), C8O(H8OA,H8OB,
 H8OC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.31419(17) 0.92799(10) 0.70103(10) 0.0400(6) Uani 1 1 d . . . . .
Co2 Co 0.80440(18) 0.42460(10) 0.20373(10) 0.0435(6) Uani 1 1 d . . . . .
S3F S 0.0024(5) 0.8491(3) 0.8278(3) 0.1073(19) Uani 1 1 d . . . . .
S3I S 1.0725(5) 0.5530(3) 0.0871(3) 0.120(2) Uani 1 1 d . . . . .
S3J S 0.4875(5) 0.3428(4) 0.2345(4) 0.151(3) Uani 1 1 d . . . . .
N1D N 0.8669(9) 0.3521(5) 0.2760(5) 0.037(3) Uani 1 1 d . . . . .
N1A N 0.2409(9) 1.0021(5) 0.7682(5) 0.040(3) Uani 1 1 d . . . . .
N16E N 0.3852(9) 0.8673(5) -0.2222(5) 0.042(3) Uani 1 1 d . . . . .
N9A N -0.0418(9) 1.2160(6) 0.9466(6) 0.051(3) Uani 1 1 d . . . . .
N16D N 1.2432(8) -0.0090(5) 0.6246(5) 0.038(3) Uani 1 1 d . U . . .
N16A N -0.1222(9) 1.3625(6) 1.1251(5) 0.045(3) Uani 1 1 d . . . . .
N12D N 0.9793(10) 0.1454(6) 0.4265(6) 0.060(4) Uani 1 1 d . . . . .
N1E N 0.7373(9) 0.4997(5) 0.1331(5) 0.046(3) Uani 1 1 d . . . . .
N16C N 0.7545(17) 0.4875(10) 0.2842(9) 0.043(9) Uani 0.451(16) 1 d . U P A 2
C17C C 0.7830(18) 0.5509(11) 0.2764(9) 0.062(11) Uani 0.451(16) 1 d G U P A 2
H17C H 0.8332 0.5663 0.2375 0.075 Uiso 0.451(16) 1 calc R . P A 2
C18C C 0.738(2) 0.5917(9) 0.3256(11) 0.063(11) Uani 0.451(16) 1 d G U P A 2
H18C H 0.7573 0.6350 0.3203 0.076 Uiso 0.451(16) 1 calc R . P A 2
C13C C 0.6644(18) 0.5692(9) 0.3825(9) 0.035(8) Uani 0.451(16) 1 d G U P A 2
C14C C 0.6360(16) 0.5058(10) 0.3903(9) 0.029(7) Uani 0.451(16) 1 d G U P A 2
H14C H 0.5857 0.4904 0.4292 0.035 Uiso 0.451(16) 1 calc R . P A 2
C15C C 0.6810(18) 0.4650(8) 0.3411(11) 0.031(8) Uani 0.451(16) 1 d G U P A 2
H15C H 0.6616 0.4216 0.3464 0.037 Uiso 0.451(16) 1 calc R . P A 2
N1I N 0.9312(11) 0.4742(6) 0.1776(6) 0.052(3) Uani 1 1 d . . . . .
N1J N 0.6756(11) 0.3772(6) 0.2295(5) 0.047(3) Uani 1 1 d . . . . .
N12A N 0.1573(10) 1.1581(6) 0.9365(6) 0.055(3) Uani 1 1 d . . . . .
N8A N 0.0041(11) 1.1710(6) 0.9044(6) 0.058(3) Uani 1 1 d . . . . .
N1C N 0.4015(18) 0.8582(8) 0.6322(11) 0.023(7) Uani 0.451(16) 1 d . U P A 2
C2C C 0.3947(16) 0.7912(10) 0.6593(8) 0.022(7) Uani 0.451(16) 1 d G U P A 2
H2C H 0.3583 0.7798 0.7047 0.026 Uiso 0.451(16) 1 calc R . P A 2
C3C C 0.4410(17) 0.7410(7) 0.6200(10) 0.029(8) Uani 0.451(16) 1 d G U P A 2
H3C H 0.4364 0.6952 0.6386 0.034 Uiso 0.451(16) 1 calc R . P A 2
C4C C 0.4942(17) 0.7577(10) 0.5536(9) 0.028(7) Uani 0.451(16) 1 d G U P A 2
C5C C 0.5010(19) 0.8247(11) 0.5265(8) 0.052(10) Uani 0.451(16) 1 d G U P A 2
H5C H 0.5374 0.8362 0.4811 0.063 Uiso 0.451(16) 1 calc R . P A 2
C6C C 0.455(2) 0.8749(8) 0.5658(11) 0.059(12) Uani 0.451(16) 1 d G U P A 2
H6C H 0.4593 0.9207 0.5472 0.071 Uiso 0.451(16) 1 calc R . P A 2
N11D N 1.0257(10) 0.1028(5) 0.4664(7) 0.062(4) Uani 1 1 d . . . . .
N11A N 0.1149(11) 1.2032(7) 0.9789(6) 0.064(4) Uani 1 1 d . . . . .
N1G N 0.4432(9) 0.9781(5) 0.6625(5) 0.043(3) Uani 1 1 d . . . . .
C2A C 0.1391(11) 1.0266(6) 0.7793(6) 0.042(4) Uani 1 1 d . . . . .
H2A H 0.0993 1.0110 0.7566 0.051 Uiso 1 1 calc R . . . .
N12E N 0.5093(11) 0.6806(6) 0.0271(6) 0.072(3) Uani 1 1 d . U . . .
N8D N 1.0327(11) 0.2365(6) 0.4577(7) 0.069(4) Uani 1 1 d . . . . .
C15D C 1.2571(11) 0.0556(6) 0.6072(7) 0.042(3) Uani 1 1 d . U . . .
H15D H 1.3044 0.0715 0.6239 0.051 Uiso 1 1 calc R . . . .
N9E N 0.6255(11) 0.7194(7) -0.0971(6) 0.081(4) Uani 1 1 d . U . . .
N1F N 0.1849(11) 0.8803(6) 0.7388(5) 0.048(3) Uani 1 1 d . . . . .
C14D C 1.2059(11) 0.0996(7) 0.5665(7) 0.047(3) Uani 1 1 d . U . . .
H14D H 1.2184 0.1450 0.5554 0.056 Uiso 1 1 calc R . . . .
C3A C 0.0915(11) 1.0723(6) 0.8216(7) 0.045(4) Uani 1 1 d . . . . .
H3A H 0.0204 1.0886 0.8272 0.054 Uiso 1 1 calc R . . . .
N9D N 1.0789(11) 0.1926(6) 0.4980(7) 0.069(4) Uani 1 1 d . . . . .
N11E N 0.4648(11) 0.7253(7) -0.0166(7) 0.074(4) Uani 1 1 d . U . . .
C4D C 0.9448(10) 0.2592(6) 0.3710(7) 0.039(3) Uani 1 1 d . . . . .
C7E C 0.6064(12) 0.6549(7) 0.0035(7) 0.054(4) Uani 1 1 d . U . . .
N8E N 0.6681(10) 0.6759(7) -0.0559(7) 0.079(4) Uani 1 1 d . U . . .
C2F C 0.1090(14) 0.8669(6) 0.7753(8) 0.050(4) Uani 1 1 d . . . . .
C5D C 0.8988(11) 0.2389(7) 0.3295(7) 0.047(4) Uani 1 1 d . . . . .
H5D H 0.8938 0.1928 0.3322 0.057 Uiso 1 1 calc R . . . .
C15A C -0.1781(12) 1.3409(7) 1.0930(7) 0.050(4) Uani 1 1 d . . . . .
H15A H -0.2501 1.3553 1.1033 0.061 Uiso 1 1 calc R . . . .
C17D C 1.1790(11) -0.0300(7) 0.5993(7) 0.046(3) Uani 1 1 d . U . . .
H17D H 1.1685 -0.0758 0.6113 0.055 Uiso 1 1 calc R . . . .
C13D C 1.1370(11) 0.0795(6) 0.5415(7) 0.039(3) Uani 1 1 d . U . . .
C2E C 0.7936(11) 0.5222(7) 0.0732(7) 0.045(4) Uani 1 1 d . . . . .
H2E H 0.8638 0.5034 0.0593 0.054 Uiso 1 1 calc R . . . .
C6D C 0.8595(11) 0.2871(6) 0.2836(7) 0.046(4) Uani 1 1 d . . . . .
H6D H 0.8258 0.2728 0.2563 0.055 Uiso 1 1 calc R . . . .
C3E C 0.7522(11) 0.5729(7) 0.0297(7) 0.047(4) Uani 1 1 d . . . . .
H3E H 0.7937 0.5870 -0.0137 0.057 Uiso 1 1 calc R . . . .
C17E C 0.3284(12) 0.8435(7) -0.1616(7) 0.054(4) Uani 1 1 d . . . . .
H17E H 0.2555 0.8537 -0.1518 0.065 Uiso 1 1 calc R . . . .
C7A C 0.1010(14) 1.1450(7) 0.9009(7) 0.050(4) Uani 1 1 d . . . . .
C10A C 0.0173(13) 1.2297(7) 0.9809(7) 0.046(4) Uani 1 1 d . . . . .
C4E C 0.6521(11) 0.6025(7) 0.0492(7) 0.046(4) Uani 1 1 d . . . . .
C13A C -0.0313(13) 1.2787(7) 1.0290(6) 0.046(4) Uani 1 1 d . . . . .
C18E C 0.3724(12) 0.8046(8) -0.1131(7) 0.058(4) Uani 1 1 d . . . . .
H18E H 0.3300 0.7906 -0.0701 0.069 Uiso 1 1 calc R . . . .
C14A C -0.1355(13) 1.2984(7) 1.0452(7) 0.053(4) Uani 1 1 d . . . . .
H14A H -0.1779 1.2832 1.0241 0.063 Uiso 1 1 calc R . . . .
C2D C 0.9141(13) 0.3710(7) 0.3149(7) 0.061(5) Uani 1 1 d . . . . .
H2D H 0.9207 0.4172 0.3096 0.073 Uiso 1 1 calc R . . . .
C6A C 0.2943(12) 1.0254(7) 0.8001(7) 0.051(4) Uani 1 1 d . . . . .
H6A H 0.3658 1.0096 0.7924 0.061 Uiso 1 1 calc R . . . .
C10D C 1.0773(11) 0.1269(6) 0.4987(7) 0.046(4) Uani 1 1 d . . . . .
C17A C -0.0195(12) 1.3453(7) 1.1069(7) 0.049(4) Uani 1 1 d . . . . .
H17A H 0.0213 1.3628 1.1275 0.059 Uiso 1 1 calc R . . . .
C5A C 0.2510(12) 1.0718(7) 0.8443(6) 0.047(4) Uani 1 1 d . . . . .
H5A H 0.2922 1.0874 0.8661 0.056 Uiso 1 1 calc R . . . .
C18D C 1.1270(11) 0.0103(6) 0.5570(7) 0.051(3) Uani 1 1 d . U . . .
H18D H 1.0845 -0.0077 0.5382 0.061 Uiso 1 1 calc R . . . .
C10E C 0.5232(12) 0.7416(8) -0.0779(8) 0.059(4) Uani 1 1 d . U . . .
C18A C 0.0300(13) 1.3031(7) 1.0592(7) 0.059(5) Uani 1 1 d . . . . .
H18A H 0.1026 1.2914 1.0477 0.071 Uiso 1 1 calc R . . . .
C4A C 0.1467(11) 1.0947(7) 0.8559(7) 0.043(4) Uani 1 1 d . . . . .
C7D C 0.9867(11) 0.2106(7) 0.4206(7) 0.047(4) Uani 1 1 d . . . . .
C6E C 0.6389(13) 0.5270(8) 0.1509(7) 0.061(4) Uani 1 1 d . . . . .
H6E H 0.5981 0.5104 0.1936 0.073 Uiso 1 1 calc R . . . .
C15E C 0.4855(13) 0.8512(7) -0.2330(8) 0.061(5) Uani 1 1 d . . . . .
H15E H 0.5270 0.8681 -0.2754 0.073 Uiso 1 1 calc R . . . .
C3D C 0.9546(13) 0.3270(7) 0.3628(7) 0.059(4) Uani 1 1 d . . . . .
H3D H 0.9881 0.3428 0.3893 0.071 Uiso 1 1 calc R . . . .
C13E C 0.4758(11) 0.7863(8) -0.1266(7) 0.051(4) Uani 1 1 d . . . . .
C2J C 0.5988(15) 0.3639(7) 0.2315(8) 0.058(5) Uani 1 1 d . . . . .
C2I C 0.9928(16) 0.5069(9) 0.1405(9) 0.069(5) Uani 1 1 d . . . . .
C5E C 0.5918(12) 0.5782(7) 0.1112(7) 0.060(4) Uani 1 1 d . . . . .
H5E H 0.5212 0.5957 0.1260 0.072 Uiso 1 1 calc R . . . .
C14E C 0.5340(13) 0.8130(8) -0.1892(8) 0.072(5) Uani 1 1 d . . . . .
H14E H 0.6070 0.8041 -0.2005 0.086 Uiso 1 1 calc R . . . .
C1N C 0.7636(14) 0.7647(5) 0.2507(5) 0.090(6) Uani 1 1 d . U . . .
C2N C 0.6827(10) 0.7642(6) 0.2235(8) 0.121(8) Uani 1 1 d G U . . .
H2N H 0.6178 0.7899 0.2396 0.146 Uiso 0.47(4) 1 calc R . P B 6
C3N C 0.6967(12) 0.7263(8) 0.1728(8) 0.136(9) Uani 1 1 d G U . . .
H3N H 0.6414 0.7260 0.1542 0.163 Uiso 1 1 calc R . . . .
C4N C 0.7916(14) 0.6889(6) 0.1493(6) 0.112(7) Uani 1 1 d G U . . .
H4N H 0.8012 0.6630 0.1146 0.134 Uiso 1 1 calc R . . . .
C5N C 0.8726(10) 0.6893(6) 0.1765(7) 0.109(7) Uani 1 1 d G U . . .
H5N H 0.9374 0.6637 0.1605 0.130 Uiso 1 1 calc R . . . .
C6N C 0.8585(11) 0.7272(7) 0.2272(7) 0.114(7) Uani 1 1 d DG U . . .
H6N H 0.9139 0.7275 0.2458 0.137 Uiso 0.53(4) 1 calc R . P B 5
C10C C 0.6260(18) 0.6148(10) 0.4274(9) 0.057(10) Uani 0.451(16) 1 d . U P A 2
N11C N 0.6552(18) 0.6786(11) 0.4117(9) 0.091(11) Uani 0.451(16) 1 d G U P A 2
N12C N 0.613(2) 0.7249(8) 0.4560(11) 0.094(12) Uani 0.451(16) 1 d G U P A 2
C7C C 0.5414(18) 0.7073(8) 0.5159(9) 0.040(8) Uani 0.451(16) 1 d G U P A 2
N8C N 0.5122(16) 0.6435(9) 0.5316(8) 0.050(8) Uani 0.451(16) 1 d G U P A 2
N9C N 0.5544(18) 0.5972(7) 0.4874(9) 0.045(7) Uani 0.451(16) 1 d G U P A 2
C1R C 0.7724(14) 0.7162(7) 0.7042(10) 0.124(6) Uani 0.8 1 d . U P C 4
C2R C 0.8148(12) 0.7546(11) 0.7342(8) 0.121(6) Uani 0.8 1 d G U P C 4
C3R C 0.8077(13) 0.8238(11) 0.7151(9) 0.123(6) Uani 0.8 1 d G U P C 4
H3R H 0.8368 0.8500 0.7356 0.148 Uiso 0.8 1 calc R . P C 4
C4R C 0.7583(13) 0.8546(7) 0.6658(10) 0.129(7) Uani 0.8 1 d G U P C 4
H4R H 0.7535 0.9019 0.6527 0.155 Uiso 0.8 1 calc R . P C 4
C5R C 0.7158(12) 0.8162(11) 0.6358(8) 0.133(7) Uani 0.8 1 d G U P C 4
H5R H 0.6820 0.8373 0.6021 0.160 Uiso 0.8 1 calc R . P C 4
C6R C 0.7229(13) 0.7470(11) 0.6549(10) 0.133(7) Uani 0.8 1 d G U P C 4
H6R H 0.6939 0.7208 0.6344 0.159 Uiso 0.8 1 calc R . P C 4
C7N C 0.755(2) 0.8038(11) 0.3051(11) 0.165(11) Uani 1 1 d . U . . .
H7NA H 0.7803 0.8470 0.2855 0.247 Uiso 1 1 calc R . . . .
H7NB H 0.7969 0.7785 0.3349 0.247 Uiso 1 1 calc R . . . .
H7NC H 0.6832 0.8118 0.3306 0.247 Uiso 1 1 calc R . . . .
C8R C 0.859(2) 0.7244(16) 0.7881(14) 0.142(10) Uani 0.8 1 d . U P C 4
H8RA H 0.8043 0.7163 0.8292 0.213 Uiso 0.8 1 calc R . P C 4
H8RB H 0.9026 0.7544 0.7942 0.213 Uiso 0.8 1 calc R . P C 4
H8RC H 0.9011 0.6815 0.7779 0.213 Uiso 0.8 1 calc R . P C 4
C1L C 0.464(2) 0.486(2) 0.0456(16) 0.126(9) Uani 0.5 1 d . U P D -2
C6L C 0.553(3) 0.4413(16) 0.0465(17) 0.128(9) Uani 0.5 1 d G U P D -2
H6L H 0.5559 0.4082 0.0845 0.153 Uiso 0.5 1 calc R . P D -2
C5L C 0.639(2) 0.4451(18) -0.008(2) 0.130(9) Uani 0.5 1 d G U P D -2
H5L H 0.7000 0.4145 -0.0076 0.156 Uiso 0.5 1 calc R . P D -2
C4L C 0.635(2) 0.494(2) -0.0637(17) 0.130(9) Uani 0.5 1 d G U P D -2
H4L H 0.6935 0.4962 -0.1011 0.156 Uiso 0.5 1 calc R . P D -2
C3L C 0.546(3) 0.5384(18) -0.0646(16) 0.129(9) Uani 0.5 1 d G U P D -2
H3L H 0.5429 0.5715 -0.1026 0.154 Uiso 0.5 1 calc R . P D -2
C2L C 0.460(2) 0.5346(18) -0.010(2) 0.126(9) Uani 0.5 1 d G U P D -2
C7R C 0.774(2) 0.6377(15) 0.7319(16) 0.138(9) Uani 0.8 1 d . U P C 4
H7RA H 0.8153 0.6249 0.7644 0.207 Uiso 0.8 1 calc R . P C 4
H7RB H 0.8041 0.6118 0.6947 0.207 Uiso 0.8 1 calc R . P C 4
H7RC H 0.7035 0.6282 0.7536 0.207 Uiso 0.8 1 calc R . P C 4
C3Q C 0.9426(19) 1.0568(11) 0.0489(11) 0.073(6) Uani 0.5 1 d . U P E -1
H3Q H 0.9401 1.0860 0.0794 0.088 Uiso 0.5 1 calc R . P E -1
C4Q C 0.8575(15) 1.0581(11) 0.0251(12) 0.075(6) Uani 0.5 1 d G U P E -1
H4Q H 0.7967 1.0883 0.0394 0.090 Uiso 0.5 1 calc R . P E -1
C5Q C 0.8612(15) 1.0154(12) -0.0195(12) 0.073(6) Uani 0.5 1 d G U P E -1
H5Q H 0.8030 1.0163 -0.0358 0.087 Uiso 0.5 1 calc R . P E -1
C6Q C 0.9501(18) 0.9713(11) -0.0405(11) 0.072(6) Uani 0.5 1 d G U P E -1
H6Q H 0.9527 0.9420 -0.0710 0.087 Uiso 0.5 1 calc R . P E -1
C1Q C 1.0353(15) 0.9699(12) -0.0168(13) 0.073(5) Uani 0.5 1 d G U P E -1
C2Q C 1.0316(16) 1.0126(13) 0.0279(13) 0.073(6) Uani 0.5 1 d G U P E -1
N16B N 0.7164(13) 0.4862(6) 0.2820(7) 0.020(5) Uani 0.549(16) 1 d . U P A 1
C17B C 0.7341(12) 0.5528(7) 0.2675(6) 0.031(6) Uani 0.549(16) 1 d G U P A 1
H17B H 0.7822 0.5677 0.2272 0.038 Uiso 0.549(16) 1 calc R . P A 1
C18B C 0.6813(14) 0.5975(6) 0.3118(8) 0.041(7) Uani 0.549(16) 1 d G U P A 1
H18B H 0.6934 0.6430 0.3018 0.050 Uiso 0.549(16) 1 calc R . P A 1
C13B C 0.6108(14) 0.5756(8) 0.3707(7) 0.034(6) Uani 0.549(16) 1 d G U P A 1
C14B C 0.5931(14) 0.5090(8) 0.3853(7) 0.058(9) Uani 0.549(16) 1 d G U P A 1
H14B H 0.5450 0.4941 0.4255 0.069 Uiso 0.549(16) 1 calc R . P A 1
C15B C 0.6459(15) 0.4643(6) 0.3409(9) 0.042(8) Uani 0.549(16) 1 d G U P A 1
H15B H 0.6338 0.4188 0.3509 0.050 Uiso 0.549(16) 1 calc R . P A 1
C7B C 0.4783(16) 0.7131(7) 0.5024(7) 0.047(7) Uani 0.549(16) 1 d . U P A 1
N8B N 0.4598(15) 0.6467(8) 0.5216(6) 0.068(8) Uani 0.549(16) 1 d G U P A 1
N9B N 0.5012(15) 0.6006(6) 0.4771(8) 0.054(7) Uani 0.549(16) 1 d G U P A 1
C10B C 0.5611(15) 0.6209(7) 0.4133(7) 0.054(8) Uani 0.549(16) 1 d G U P A 1
N11B N 0.5796(15) 0.6873(8) 0.3941(6) 0.075(8) Uani 0.549(16) 1 d G U P A 1
N12B N 0.5382(16) 0.7334(6) 0.4386(8) 0.078(8) Uani 0.549(16) 1 d G U P A 1
N1B N 0.3693(15) 0.8513(8) 0.6364(7) 0.030(7) Uani 0.549(16) 1 d . U P A 1
C2B C 0.3603(15) 0.7838(9) 0.6591(6) 0.038(8) Uani 0.549(16) 1 d G U P A 1
H2B H 0.3282 0.7695 0.7048 0.046 Uiso 0.549(16) 1 calc R . P A 1
C3B C 0.3984(15) 0.7370(6) 0.6151(8) 0.036(7) Uani 0.549(16) 1 d G U P A 1
H3B H 0.3922 0.6909 0.6306 0.043 Uiso 0.549(16) 1 calc R . P A 1
C4B C 0.4454(15) 0.7578(7) 0.5482(7) 0.036(7) Uani 0.549(16) 1 d G U P A 1
C5B C 0.4544(15) 0.8254(8) 0.5255(6) 0.034(7) Uani 0.549(16) 1 d G U P A 1
H5B H 0.4866 0.8396 0.4799 0.041 Uiso 0.549(16) 1 calc R . P A 1
C6B C 0.4164(15) 0.8721(6) 0.5696(8) 0.027(6) Uani 0.549(16) 1 d G U P A 1
H6B H 0.4226 0.9183 0.5541 0.032 Uiso 0.549(16) 1 calc R . P A 1
C8N C 0.577(5) 0.806(2) 0.249(3) 0.21(3) Uani 0.53(4) 1 d . U P B 5
H8NA H 0.5781 0.8260 0.2875 0.315 Uiso 0.53(4) 1 calc GR . P B 5
H8NB H 0.5235 0.7762 0.2634 0.315 Uiso 0.53(4) 1 calc GR . P B 5
H8NC H 0.5624 0.8411 0.2135 0.315 Uiso 0.53(4) 1 calc GR . P B 5
S3G S 0.6214(7) 1.0100(6) 0.5708(5) 0.112(5) Uani 0.67(2) 1 d . U P F 1
C2G C 0.5177(18) 0.9937(13) 0.6231(11) 0.034(6) Uani 0.67(2) 1 d . U P F 1
C7T C 0.559(3) 0.8411(14) 0.0414(14) 0.074(9) Uani 0.25 1 d D U P G 8
H7T H 0.5331 0.8189 0.0854 0.089 Uiso 0.25 1 calc R . P G 8
C5T C 0.663(2) 0.8283(16) 0.0087(19) 0.071(9) Uani 0.25 1 d G U P G 8
H5T H 0.7078 0.7973 0.0305 0.085 Uiso 0.25 1 calc R . P G 8
C4T C 0.700(2) 0.8608(18) -0.0557(19) 0.070(9) Uani 0.25 1 d G U P G 8
H4T H 0.7711 0.8520 -0.0780 0.084 Uiso 0.25 1 calc R . P G 8
C3T C 0.634(2) 0.9061(17) -0.0875(15) 0.070(9) Uani 0.25 1 d DG U P G 8
H3T H 0.6598 0.9283 -0.1315 0.084 Uiso 0.25 1 calc R . P G 8
C2T C 0.530(2) 0.9189(13) -0.0548(14) 0.069(9) Uani 0.25 1 d DG U P G 8
C1T C 0.493(2) 0.8864(12) 0.0096(14) 0.073(9) Uani 0.25 1 d DG U P G 8
C8Q C 1.123(3) 1.0142(19) 0.0548(19) 0.088(9) Uani 0.5 1 d . U P E -1
H8QA H 1.1162 1.0578 0.0694 0.133 Uiso 0.5 1 calc GR . P E -1
H8QB H 1.1866 1.0077 0.0194 0.133 Uiso 0.5 1 calc GR . P E -1
H8QC H 1.1239 0.9783 0.0927 0.133 Uiso 0.5 1 calc GR . P E -1
C7Q C 1.128(3) 0.9260(19) -0.041(2) 0.077(9) Uani 0.5 1 d . U P E -1
H7QA H 1.1878 0.9495 -0.0494 0.115 Uiso 0.5 1 calc GR . P E -1
H7QB H 1.1265 0.9127 -0.0830 0.115 Uiso 0.5 1 calc GR . P E -1
H7QC H 1.1336 0.8859 -0.0078 0.115 Uiso 0.5 1 calc GR . P E -1
C8L C 0.372(3) 0.579(2) -0.008(3) 0.119(17) Uani 0.5 1 d . U P D -2
H8LA H 0.3520 0.5980 0.0344 0.178 Uiso 0.5 1 calc R . P D -2
H8LB H 0.3172 0.5564 -0.0103 0.178 Uiso 0.5 1 calc R . P D -2
H8LC H 0.3849 0.6157 -0.0454 0.178 Uiso 0.5 1 calc R . P D -2
C7L C 0.384(3) 0.480(2) 0.101(2) 0.114(15) Uani 0.5 1 d . U P D -2
H7LA H 0.3538 0.5250 0.1131 0.171 Uiso 0.5 1 calc R . P D -2
H7LB H 0.4081 0.4523 0.1382 0.171 Uiso 0.5 1 calc R . P D -2
H7LC H 0.3312 0.4594 0.0920 0.171 Uiso 0.5 1 calc R . P D -2
C6U C 0.703(3) 0.877(2) -0.078(2) 0.096(13) Uani 0.25 1 d D U P H 7
H6U H 0.7572 0.8466 -0.0645 0.115 Uiso 0.25 1 calc R . P H 7
C5U C 0.722(3) 0.913(3) -0.142(2) 0.102(13) Uani 0.25 1 d G U P H 7
H5U H 0.7891 0.9082 -0.1722 0.123 Uiso 0.25 1 calc R . P H 7
C4U C 0.643(4) 0.958(3) -0.1629(18) 0.109(13) Uani 0.25 1 d G U P H 7
H4U H 0.6564 0.9828 -0.2067 0.131 Uiso 0.25 1 calc R . P H 7
C3U C 0.546(3) 0.966(2) -0.119(2) 0.101(13) Uani 0.25 1 d DG U P H 7
H3U H 0.4918 0.9959 -0.1334 0.122 Uiso 0.25 1 calc R . P H 7
C2U C 0.527(3) 0.929(2) -0.055(2) 0.088(12) Uani 0.25 1 d DG U P H 7
C1U C 0.606(3) 0.885(2) -0.0350(19) 0.091(12) Uani 0.25 1 d DG U P H 7
C8U C 0.418(2) 0.938(2) -0.017(2) 0.067(14) Uani 0.25 1 d D U P H 7
H8UA H 0.3993 0.9840 -0.0051 0.101 Uiso 0.25 1 calc R . P H 7
H8UB H 0.4078 0.9056 0.0242 0.101 Uiso 0.25 1 calc R . P H 7
H8UC H 0.3739 0.9320 -0.0439 0.101 Uiso 0.25 1 calc R . P H 7
C7U C 0.594(4) 0.846(3) 0.027(3) 0.092(18) Uani 0.25 1 d D U P H 7
H7UA H 0.5722 0.8035 0.0264 0.138 Uiso 0.25 1 calc R . P H 7
H7UB H 0.5413 0.8704 0.0604 0.138 Uiso 0.25 1 calc R . P H 7
H7UC H 0.6594 0.8376 0.0395 0.138 Uiso 0.25 1 calc R . P H 7
C9T C 0.452(3) 0.9655(18) -0.082(2) 0.046(12) Uani 0.25 1 d D U P G 8
H9TA H 0.4845 0.9869 -0.1274 0.068 Uiso 0.25 1 calc R . P G 8
H9TB H 0.4206 1.0000 -0.0535 0.068 Uiso 0.25 1 calc R . P G 8
H9TC H 0.3989 0.9405 -0.0847 0.068 Uiso 0.25 1 calc R . P G 8
C8T C 0.383(2) 0.9010(19) 0.043(2) 0.099(18) Uani 0.25 1 d D U P G 8
H8TA H 0.3610 0.9497 0.0362 0.149 Uiso 0.25 1 calc R . P G 8
H8TB H 0.3706 0.8843 0.0907 0.149 Uiso 0.25 1 calc R . P G 8
H8TC H 0.3428 0.8789 0.0234 0.149 Uiso 0.25 1 calc R . P G 8
C0CA C 0.413(5) 0.637(4) 0.269(3) 0.160(17) Uani 0.25 1 d D U P I 9
H0CA H 0.4596 0.6553 0.2842 0.192 Uiso 0.25 1 calc R . P I 9
C1M C 0.363(5) 0.677(3) 0.223(3) 0.162(16) Uani 0.25 1 d DG U P I 9
C2M C 0.294(5) 0.651(3) 0.201(3) 0.162(16) Uani 0.25 1 d DG U P I 9
C3M C 0.276(5) 0.585(3) 0.224(3) 0.163(17) Uani 0.25 1 d DG U P I 9
H3M H 0.2286 0.5671 0.2090 0.196 Uiso 0.25 1 calc R . P I 9
C4M C 0.325(6) 0.545(3) 0.270(3) 0.161(17) Uani 0.25 1 d G U P I 9
H4M H 0.3124 0.5002 0.2861 0.194 Uiso 0.25 1 calc R . P I 9
C5M C 0.394(5) 0.571(3) 0.292(3) 0.161(17) Uani 0.25 1 d G U P I 9
H5M H 0.4279 0.5443 0.3237 0.193 Uiso 0.25 1 calc R . P I 9
C1S C 0.762(3) 0.545(3) 0.5157(19) 0.16(2) Uani 0.2 1 d D U P J 3
C6S C 0.849(3) 0.534(3) 0.463(2) 0.16(2) Uani 0.2 1 d DG U P J 3
H6S H 0.8730 0.4903 0.4515 0.195 Uiso 0.2 1 calc R . P J 3
C5S C 0.899(3) 0.588(4) 0.426(2) 0.16(2) Uani 0.2 1 d G U P J 3
H5S H 0.9580 0.5808 0.3899 0.196 Uiso 0.2 1 calc R . P J 3
C4S C 0.863(4) 0.652(3) 0.443(3) 0.16(2) Uani 0.2 1 d G U P J 3
H4S H 0.8976 0.6890 0.4176 0.197 Uiso 0.2 1 calc R . P J 3
C3S C 0.777(4) 0.663(3) 0.496(3) 0.16(2) Uani 0.2 1 d DG U P J 3
H3S H 0.7524 0.7067 0.5068 0.197 Uiso 0.2 1 calc R . P J 3
C2S C 0.726(3) 0.609(3) 0.5321(18) 0.16(2) Uani 0.2 1 d DG U P J 3
C2V C 0.190(2) 0.836(2) 0.4087(16) 0.151(15) Uani 0.25 1 d D U P K 10
C1V C 0.154(3) 0.789(3) 0.3845(19) 0.152(15) Uani 0.25 1 d DG U P K 10
C6V C 0.173(4) 0.721(3) 0.408(3) 0.153(16) Uani 0.25 1 d DG U P K 10
H6V H 0.1485 0.6890 0.3920 0.184 Uiso 0.25 1 calc R . P K 10
C5V C 0.228(4) 0.700(2) 0.456(3) 0.152(16) Uani 0.25 1 d G U P K 10
H5V H 0.2411 0.6535 0.4728 0.183 Uiso 0.25 1 calc R . P K 10
C4V C 0.264(3) 0.747(3) 0.481(2) 0.152(16) Uani 0.25 1 d G U P K 10
H4V H 0.3017 0.7324 0.5134 0.182 Uiso 0.25 1 calc R . P K 10
C3V C 0.245(3) 0.815(3) 0.4567(19) 0.151(16) Uani 0.25 1 d DG U P K 10
H3V H 0.2696 0.8469 0.4732 0.181 Uiso 0.25 1 calc R . P K 10
C7V C 0.094(4) 0.807(4) 0.333(2) 0.16(2) Uani 0.25 1 d D U P K 10
H7VA H 0.0413 0.8457 0.3438 0.237 Uiso 0.25 1 calc R . P K 10
H7VB H 0.0613 0.7689 0.3321 0.237 Uiso 0.25 1 calc R . P K 10
H7VC H 0.1409 0.8191 0.2888 0.237 Uiso 0.25 1 calc R . P K 10
C8V C 0.169(3) 0.908(3) 0.382(2) 0.149(19) Uani 0.25 1 d D U P K 10
H8VA H 0.2293 0.9299 0.3758 0.223 Uiso 0.25 1 calc R . P K 10
H8VB H 0.1101 0.9296 0.4140 0.223 Uiso 0.25 1 calc R . P K 10
H8VC H 0.1520 0.9124 0.3393 0.223 Uiso 0.25 1 calc R . P K 10
C7M C 0.239(6) 0.691(4) 0.152(4) 0.16(2) Uani 0.25 1 d D U P I 9
H7MA H 0.1650 0.6946 0.1721 0.241 Uiso 0.25 1 calc R . P I 9
H7MB H 0.2567 0.6686 0.1121 0.241 Uiso 0.25 1 calc R . P I 9
H7MC H 0.2602 0.7359 0.1388 0.241 Uiso 0.25 1 calc R . P I 9
C7S C 0.710(5) 0.490(3) 0.554(3) 0.15(2) Uani 0.2 1 d D U P J 3
H7SA H 0.6529 0.5057 0.5902 0.230 Uiso 0.2 1 calc R . P J 3
H7SB H 0.7577 0.4552 0.5726 0.230 Uiso 0.2 1 calc R . P J 3
H7SC H 0.6820 0.4703 0.5246 0.230 Uiso 0.2 1 calc R . P J 3
C6M C 0.371(7) 0.747(3) 0.208(5) 0.17(2) Uani 0.25 1 d D U P I 9
H6MA H 0.4353 0.7552 0.2148 0.259 Uiso 0.25 1 calc R . P I 9
H6MB H 0.3125 0.7718 0.2379 0.259 Uiso 0.25 1 calc R . P I 9
H6MC H 0.3692 0.7637 0.1616 0.259 Uiso 0.25 1 calc R . P I 9
C8S C 0.638(3) 0.619(4) 0.587(2) 0.17(2) Uani 0.2 1 d D U P J 3
H8SA H 0.5808 0.6010 0.5796 0.252 Uiso 0.2 1 calc R . P J 3
H8SB H 0.6186 0.6670 0.5892 0.252 Uiso 0.2 1 calc R . P J 3
H8SC H 0.6534 0.5953 0.6283 0.252 Uiso 0.2 1 calc R . P J 3
C8O C 0.946(3) 0.727(2) 0.256(2) 0.18(3) Uani 0.47(4) 1 d D U P B 6
H8OA H 0.9328 0.7667 0.2787 0.274 Uiso 0.47(4) 1 calc GR . P B 6
H8OB H 1.0096 0.7288 0.2200 0.274 Uiso 0.47(4) 1 calc GR . P B 6
H8OC H 0.9524 0.6864 0.2881 0.274 Uiso 0.47(4) 1 calc GR . P B 6
S3H S 0.578(3) 1.063(3) 0.632(3) 0.30(4) Uani 0.33(2) 1 d . . P F 2
C2H C 0.502(4) 1.018(3) 0.642(3) 0.049(16) Uani 0.33(2) 1 d . U P F 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 N1A 2.184(11) . ?
Co1 N16E 2.191(11) 1_556 ?
Co1 N16D 2.202(10) 1_465 ?
Co1 N1C 2.179(15) . ?
Co1 N1G 2.089(13) . ?
Co1 N1F 2.062(14) . ?
Co1 N1B 2.166(12) . ?
Co2 N1D 2.162(10) . ?
Co2 N16A 2.182(12) 1_644 ?
Co2 N1E 2.194(10) . ?
Co2 N16C 2.204(15) . ?
Co2 N1I 2.058(14) . ?
Co2 N1J 2.056(14) . ?
Co2 N16B 2.206(11) . ?
S3F C2F 1.613(19) . ?
S3I C2I 1.62(2) . ?
S3J C2J 1.64(2) . ?
N1D C6D 1.329(15) . ?
N1D C2D 1.327(16) . ?
N1A C2A 1.360(16) . ?
N1A C6A 1.322(17) . ?
N16E Co1 2.191(11) 1_554 ?
N16E C17E 1.344(17) . ?
N16E C15E 1.316(18) . ?
N9A N8A 1.349(15) . ?
N9A C10A 1.326(18) . ?
N16D Co1 2.202(10) 1_645 ?
N16D C15D 1.338(15) . ?
N16D C17D 1.319(15) . ?
N16A Co2 2.182(12) 1_466 ?
N16A C15A 1.334(16) . ?
N16A C17A 1.345(17) . ?
N12D N11D 1.300(14) . ?
N12D C7D 1.338(16) . ?
N1E C2E 1.323(16) . ?
N1E C6E 1.335(18) . ?
N16C C17C 1.3900 . ?
N16C C15C 1.3900 . ?
C17C H17C 0.9500 . ?
C17C C18C 1.3900 . ?
C18C H18C 0.9500 . ?
C18C C13C 1.3900 . ?
C13C C14C 1.3900 . ?
C13C C10C 1.385(19) . ?
C14C H14C 0.9500 . ?
C14C C15C 1.3900 . ?
C15C H15C 0.9500 . ?
N1I C2I 1.185(19) . ?
N1J C2J 1.123(18) . ?
N12A N11A 1.347(15) . ?
N12A C7A 1.310(18) . ?
N8A C7A 1.322(19) . ?
N1C C2C 1.3900 . ?
N1C C6C 1.3900 . ?
C2C H2C 0.9500 . ?
C2C C3C 1.3900 . ?
C3C H3C 0.9500 . ?
C3C C4C 1.3900 . ?
C4C C5C 1.3900 . ?
C4C C7C 1.37(2) . ?
C5C H5C 0.9500 . ?
C5C C6C 1.3900 . ?
C6C H6C 0.9500 . ?
N11D C10D 1.320(16) . ?
N11A C10A 1.339(18) . ?
N1G C2G 1.17(2) . ?
N1G C2H 1.20(5) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.364(18) . ?
N12E N11E 1.361(16) . ?
N12E C7E 1.325(18) . ?
N8D N9D 1.318(15) . ?
N8D C7D 1.363(17) . ?
C15D H15D 0.9500 . ?
C15D C14D 1.363(17) . ?
N9E N8E 1.301(15) . ?
N9E C10E 1.358(19) . ?
N1F C2F 1.147(17) . ?
C14D H14D 0.9500 . ?
C14D C13D 1.361(17) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.370(18) . ?
N9D C10D 1.347(16) . ?
N11E C10E 1.328(19) . ?
C4D C5D 1.374(17) . ?
C4D C7D 1.466(17) . ?
C4D C3D 1.394(18) . ?
C7E N8E 1.337(18) . ?
C7E C4E 1.476(18) . ?
C5D H5D 0.9500 . ?
C5D C6D 1.392(17) . ?
C15A H15A 0.9500 . ?
C15A C14A 1.388(18) . ?
C17D H17D 0.9500 . ?
C17D C18D 1.360(17) . ?
C13D C10D 1.491(17) . ?
C13D C18D 1.413(17) . ?
C2E H2E 0.9500 . ?
C2E C3E 1.400(17) . ?
C6D H6D 0.9500 . ?
C3E H3E 0.9500 . ?
C3E C4E 1.371(19) . ?
C17E H17E 0.9500 . ?
C17E C18E 1.382(18) . ?
C7A C4A 1.467(19) . ?
C10A C13A 1.495(19) . ?
C4E C5E 1.386(19) . ?
C13A C14A 1.37(2) . ?
C13A C18A 1.40(2) . ?
C18E H18E 0.9500 . ?
C18E C13E 1.356(19) . ?
C14A H14A 0.9500 . ?
C2D H2D 0.9500 . ?
C2D C3D 1.387(19) . ?
C6A H6A 0.9500 . ?
C6A C5A 1.394(18) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.395(18) . ?
C5A H5A 0.9500 . ?
C5A C4A 1.386(19) . ?
C18D H18D 0.9500 . ?
C10E C13E 1.455(19) . ?
C18A H18A 0.9500 . ?
C6E H6E 0.9500 . ?
C6E C5E 1.392(19) . ?
C15E H15E 0.9500 . ?
C15E C14E 1.338(19) . ?
C3D H3D 0.9500 . ?
C13E C14E 1.40(2) . ?
C5E H5E 0.9500 . ?
C14E H14E 0.9500 . ?
C1N C2N 1.3900 . ?
C1N C6N 1.3900 . ?
C1N C7N 1.49(3) . ?
C2N H2N 0.9500 . ?
C2N C3N 1.3900 . ?
C2N C8N 1.54(6) . ?
C3N H3N 0.9500 . ?
C3N C4N 1.3900 . ?
C4N H4N 0.9500 . ?
C4N C5N 1.3900 . ?
C5N H5N 0.9500 . ?
C5N C6N 1.3900 . ?
C6N H6N 0.9500 . ?
C6N C8O 1.49(2) . ?
C10C N11C 1.3900 . ?
C10C N9C 1.3900 . ?
N11C N12C 1.3900 . ?
N12C C7C 1.3900 . ?
C7C N8C 1.3900 . ?
N8C N9C 1.3900 . ?
C1R C2R 1.3900 . ?
C1R C6R 1.3900 . ?
C1R C7R 1.60(3) . ?
C2R C3R 1.3900 . ?
C2R C8R 1.43(3) . ?
C3R H3R 0.9500 . ?
C3R C4R 1.3900 . ?
C4R H4R 0.9500 . ?
C4R C5R 1.3900 . ?
C5R H5R 0.9500 . ?
C5R C6R 1.3900 . ?
C6R H6R 0.9500 . ?
C7N H7NA 0.9800 . ?
C7N H7NB 0.9800 . ?
C7N H7NC 0.9800 . ?
C8R H8RA 0.9800 . ?
C8R H8RB 0.9800 . ?
C8R H8RC 0.9800 . ?
C1L C6L 1.3900 . ?
C1L C2L 1.3900 . ?
C1L C7L 1.36(5) . ?
C6L H6L 0.9500 . ?
C6L C5L 1.3900 . ?
C5L H5L 0.9500 . ?
C5L C4L 1.3900 . ?
C4L H4L 0.9500 . ?
C4L C3L 1.3900 . ?
C3L H3L 0.9500 . ?
C3L C2L 1.3900 . ?
C2L C8L 1.36(4) . ?
C7R H7RA 0.9800 . ?
C7R H7RB 0.9800 . ?
C7R H7RC 0.9800 . ?
C3Q H3Q 0.9500 . ?
C3Q C4Q 1.3900 . ?
C3Q C2Q 1.3900 . ?
C4Q H4Q 0.9500 . ?
C4Q C5Q 1.3900 . ?
C5Q H5Q 0.9500 . ?
C5Q C6Q 1.3900 . ?
C6Q H6Q 0.9500 . ?
C6Q C1Q 1.3900 . ?
C1Q C2Q 1.3900 . ?
C1Q C7Q 1.44(4) . ?
C2Q C8Q 1.52(4) . ?
N16B C17B 1.3900 . ?
N16B C15B 1.3900 . ?
C17B H17B 0.9500 . ?
C17B C18B 1.3900 . ?
C18B H18B 0.9500 . ?
C18B C13B 1.3900 . ?
C13B C14B 1.3900 . ?
C13B C10B 1.367(15) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.3900 . ?
C15B H15B 0.9500 . ?
C7B N8B 1.3900 . ?
C7B N12B 1.3900 . ?
C7B C4B 1.385(16) . ?
N8B N9B 1.3900 . ?
N9B C10B 1.3900 . ?
C10B N11B 1.3900 . ?
N11B N12B 1.3900 . ?
N1B C2B 1.3900 . ?
N1B C6B 1.3900 . ?
C2B H2B 0.9500 . ?
C2B C3B 1.3900 . ?
C3B H3B 0.9500 . ?
C3B C4B 1.3900 . ?
C4B C5B 1.3900 . ?
C5B H5B 0.9500 . ?
C5B C6B 1.3900 . ?
C6B H6B 0.9500 . ?
C8N H8NA 0.9800 . ?
C8N H8NB 0.9800 . ?
C8N H8NC 0.9800 . ?
S3G C2G 1.57(2) . ?
C7T H7T 0.9500 . ?
C7T C5T 1.3900 . ?
C7T C1T 1.3900 . ?
C5T H5T 0.9500 . ?
C5T C4T 1.3900 . ?
C4T H4T 0.9500 . ?
C4T C3T 1.3900 . ?
C3T H3T 0.9500 . ?
C3T C2T 1.3900 . ?
C2T C1T 1.3900 . ?
C2T C9T 1.470(17) . ?
C1T C8T 1.469(17) . ?
C8Q H8QA 0.9800 . ?
C8Q H8QB 0.9800 . ?
C8Q H8QC 0.9800 . ?
C7Q H7QA 0.9800 . ?
C7Q H7QB 0.9800 . ?
C7Q H7QC 0.9800 . ?
C8L H8LA 0.9800 . ?
C8L H8LB 0.9800 . ?
C8L H8LC 0.9800 . ?
C7L H7LA 0.9800 . ?
C7L H7LB 0.9800 . ?
C7L H7LC 0.9800 . ?
C6U H6U 0.9500 . ?
C6U C5U 1.3900 . ?
C6U C1U 1.3900 . ?
C5U H5U 0.9500 . ?
C5U C4U 1.3900 . ?
C4U H4U 0.9500 . ?
C4U C3U 1.3900 . ?
C3U H3U 0.9500 . ?
C3U C2U 1.3900 . ?
C2U C1U 1.3900 . ?
C2U C8U 1.478(17) . ?
C1U C7U 1.38(3) . ?
C8U H8UA 0.9800 . ?
C8U H8UB 0.9800 . ?
C8U H8UC 0.9800 . ?
C7U H7UA 0.9800 . ?
C7U H7UB 0.9800 . ?
C7U H7UC 0.9800 . ?
C9T H9TA 0.9800 . ?
C9T H9TB 0.9800 . ?
C9T H9TC 0.9800 . ?
C8T H8TA 0.9800 . ?
C8T H8TB 0.9800 . ?
C8T H8TC 0.9800 . ?
C0CA H0CA 0.9500 . ?
C0CA C1M 1.3900 . ?
C0CA C5M 1.3900 . ?
C1M C2M 1.3900 . ?
C1M C6M 1.43(3) . ?
C2M C3M 1.3900 . ?
C2M C7M 1.484(18) . ?
C3M H3M 0.9500 . ?
C3M C4M 1.3900 . ?
C4M H4M 0.9500 . ?
C4M C5M 1.3900 . ?
C5M H5M 0.9500 . ?
C1S C6S 1.3900 . ?
C1S C2S 1.3900 . ?
C1S C7S 1.44(3) . ?
C6S H6S 0.9500 . ?
C6S C5S 1.3900 . ?
C5S H5S 0.9500 . ?
C5S C4S 1.3900 . ?
C4S H4S 0.9500 . ?
C4S C3S 1.3900 . ?
C3S H3S 0.9500 . ?
C3S C2S 1.3900 . ?
C2S C8S 1.42(3) . ?
C2V C1V 1.3900 . ?
C2V C3V 1.3900 . ?
C2V C8V 1.482(18) . ?
C1V C6V 1.3900 . ?
C1V C7V 1.50(2) . ?
C6V H6V 0.9500 . ?
C6V C5V 1.3900 . ?
C5V H5V 0.9500 . ?
C5V C4V 1.3900 . ?
C4V H4V 0.9500 . ?
C4V C3V 1.3900 . ?
C3V H3V 0.9500 . ?
C7V H7VA 0.9800 . ?
C7V H7VB 0.9800 . ?
C7V H7VC 0.9800 . ?
C8V H8VA 0.9800 . ?
C8V H8VB 0.9800 . ?
C8V H8VC 0.9800 . ?
C7M H7MA 0.9800 . ?
C7M H7MB 0.9800 . ?
C7M H7MC 0.9800 . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?
C6M H6MA 0.9800 . ?
C6M H6MB 0.9800 . ?
C6M H6MC 0.9800 . ?
C8S H8SA 0.9800 . ?
C8S H8SB 0.9800 . ?
C8S H8SC 0.9800 . ?
C8O H8OA 0.9800 . ?
C8O H8OB 0.9800 . ?
C8O H8OC 0.9800 . ?
S3H C2H 1.45(6) . ?

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
N1A Co1 N16E 90.0(4) . 1_556 ?
N1A Co1 N16D 89.0(4) . 1_465 ?
N16E Co1 N16D 178.7(4) 1_556 1_465 ?
N1C Co1 N1A 174.3(7) . . ?
N1C Co1 N16E 88.7(7) . 1_556 ?
N1C Co1 N16D 92.2(7) . 1_465 ?
N1G Co1 N1A 90.8(4) . . ?
N1G Co1 N16E 89.8(4) . 1_556 ?
N1G Co1 N16D 89.5(4) . 1_465 ?
N1G Co1 N1C 83.6(7) . . ?
N1G Co1 N1B 95.5(6) . . ?
N1F Co1 N1A 88.4(4) . . ?
N1F Co1 N16E 91.1(4) . 1_556 ?
N1F Co1 N16D 89.6(4) . 1_465 ?
N1F Co1 N1C 97.2(7) . . ?
N1F Co1 N1G 178.8(4) . . ?
N1F Co1 N1B 85.2(6) . . ?
N1B Co1 N1A 173.4(6) . . ?
N1B Co1 N16E 92.1(6) . 1_556 ?
N1B Co1 N16D 89.0(6) . 1_465 ?
N1D Co2 N16A 91.6(4) . 1_644 ?
N1D Co2 N1E 178.1(4) . . ?
N1D Co2 N16C 84.0(7) . . ?
N1D Co2 N16B 90.9(5) . . ?
N16A Co2 N1E 90.3(4) 1_644 . ?
N16A Co2 N16C 171.1(7) 1_644 . ?
N16A Co2 N16B 174.7(6) 1_644 . ?
N1E Co2 N16C 94.3(7) . . ?
N1E Co2 N16B 87.2(5) . . ?
N1I Co2 N1D 91.2(4) . . ?
N1I Co2 N16A 90.4(4) . 1_644 ?
N1I Co2 N1E 89.3(5) . . ?
N1I Co2 N16C 82.1(7) . . ?
N1I Co2 N16B 94.3(5) . . ?
N1J Co2 N1D 89.9(4) . . ?
N1J Co2 N16A 90.4(5) . 1_644 ?
N1J Co2 N1E 89.6(5) . . ?
N1J Co2 N16C 97.2(7) . . ?
N1J Co2 N1I 178.7(5) . . ?
N1J Co2 N16B 84.9(5) . . ?
C6D N1D Co2 121.7(8) . . ?
C2D N1D Co2 121.1(9) . . ?
C2D N1D C6D 117.2(11) . . ?
C2A N1A Co1 122.0(8) . . ?
C6A N1A Co1 121.1(10) . . ?
C6A N1A C2A 116.9(12) . . ?
C17E N16E Co1 121.7(10) . 1_554 ?
C15E N16E Co1 122.0(9) . 1_554 ?
C15E N16E C17E 116.2(12) . . ?
C10A N9A N8A 114.8(12) . . ?
C15D N16D Co1 119.1(8) . 1_645 ?
C17D N16D Co1 123.2(9) . 1_645 ?
C17D N16D C15D 117.4(11) . . ?
C15A N16A Co2 120.8(10) . 1_466 ?
C15A N16A C17A 117.8(12) . . ?
C17A N16A Co2 121.3(9) . 1_466 ?
N11D N12D C7D 118.4(11) . . ?
C2E N1E Co2 121.6(10) . . ?
C2E N1E C6E 117.7(11) . . ?
C6E N1E Co2 120.6(9) . . ?
C17C N16C Co2 122.9(12) . . ?
C17C N16C C15C 120.0 . . ?
C15C N16C Co2 116.5(12) . . ?
N16C C17C H17C 120.0 . . ?
C18C C17C N16C 120.0 . . ?
C18C C17C H17C 120.0 . . ?
C17C C18C H18C 120.0 . . ?
C13C C18C C17C 120.0 . . ?
C13C C18C H18C 120.0 . . ?
C18C C13C C14C 120.0 . . ?
C10C C13C C18C 114.0(16) . . ?
C10C C13C C14C 126.0(16) . . ?
C13C C14C H14C 120.0 . . ?
C13C C14C C15C 120.0 . . ?
C15C C14C H14C 120.0 . . ?
N16C C15C H15C 120.0 . . ?
C14C C15C N16C 120.0 . . ?
C14C C15C H15C 120.0 . . ?
C2I N1I Co2 154.6(12) . . ?
C2J N1J Co2 162.4(13) . . ?
C7A N12A N11A 118.0(13) . . ?
C7A N8A N9A 118.6(12) . . ?
C2C N1C Co1 113.3(11) . . ?
C2C N1C C6C 120.0 . . ?
C6C N1C Co1 126.5(11) . . ?
N1C C2C H2C 120.0 . . ?
C3C C2C N1C 120.0 . . ?
C3C C2C H2C 120.0 . . ?
C2C C3C H3C 120.0 . . ?
C4C C3C C2C 120.0 . . ?
C4C C3C H3C 120.0 . . ?
C5C C4C C3C 120.0 . . ?
C7C C4C C3C 119.2(16) . . ?
C7C C4C C5C 120.8(16) . . ?
C4C C5C H5C 120.0 . . ?
C6C C5C C4C 120.0 . . ?
C6C C5C H5C 120.0 . . ?
N1C C6C H6C 120.0 . . ?
C5C C6C N1C 120.0 . . ?
C5C C6C H6C 120.0 . . ?
N12D N11D C10D 117.6(11) . . ?
C10A N11A N12A 115.5(12) . . ?
C2G N1G Co1 156.0(16) . . ?
C2H N1G Co1 166(3) . . ?
N1A C2A H2A 118.5 . . ?
N1A C2A C3A 123.0(12) . . ?
C3A C2A H2A 118.5 . . ?
C7E N12E N11E 116.7(13) . . ?
N9D N8D C7D 116.3(12) . . ?
N16D C15D H15D 118.8 . . ?
N16D C15D C14D 122.4(12) . . ?
C14D C15D H15D 118.8 . . ?
N8E N9E C10E 119.5(13) . . ?
C2F N1F Co1 157.5(11) . . ?
C15D C14D H14D 119.5 . . ?
C13D C14D C15D 121.1(13) . . ?
C13D C14D H14D 119.5 . . ?
C2A C3A H3A 120.1 . . ?
C2A C3A C4A 119.7(13) . . ?
C4A C3A H3A 120.1 . . ?
N8D N9D C10D 117.8(12) . . ?
C10E N11E N12E 117.5(13) . . ?
C5D C4D C7D 121.3(12) . . ?
C5D C4D C3D 118.2(12) . . ?
C3D C4D C7D 120.5(12) . . ?
N12E C7E N8E 125.6(13) . . ?
N12E C7E C4E 116.6(13) . . ?
N8E C7E C4E 117.5(14) . . ?
N9E N8E C7E 116.8(13) . . ?
N1F C2F S3F 178.7(14) . . ?
C4D C5D H5D 120.5 . . ?
C4D C5D C6D 119.0(12) . . ?
C6D C5D H5D 120.5 . . ?
N16A C15A H15A 118.5 . . ?
N16A C15A C14A 122.9(14) . . ?
C14A C15A H15A 118.5 . . ?
N16D C17D H17D 118.1 . . ?
N16D C17D C18D 123.7(13) . . ?
C18D C17D H17D 118.1 . . ?
C14D C13D C10D 122.3(12) . . ?
C14D C13D C18D 116.2(12) . . ?
C18D C13D C10D 121.5(11) . . ?
N1E C2E H2E 119.2 . . ?
N1E C2E C3E 121.6(13) . . ?
C3E C2E H2E 119.2 . . ?
N1D C6D C5D 123.4(12) . . ?
N1D C6D H6D 118.3 . . ?
C5D C6D H6D 118.3 . . ?
C2E C3E H3E 119.8 . . ?
C4E C3E C2E 120.4(13) . . ?
C4E C3E H3E 119.8 . . ?
N16E C17E H17E 118.9 . . ?
N16E C17E C18E 122.1(14) . . ?
C18E C17E H17E 118.9 . . ?
N12A C7A N8A 125.5(14) . . ?
N12A C7A C4A 117.8(15) . . ?
N8A C7A C4A 116.6(13) . . ?
N9A C10A N11A 127.5(13) . . ?
N9A C10A C13A 116.5(14) . . ?
N11A C10A C13A 116.0(13) . . ?
C3E C4E C7E 121.1(13) . . ?
C3E C4E C5E 118.4(12) . . ?
C5E C4E C7E 120.3(13) . . ?
C14A C13A C10A 120.8(14) . . ?
C14A C13A C18A 119.6(13) . . ?
C18A C13A C10A 119.5(15) . . ?
C17E C18E H18E 119.8 . . ?
C13E C18E C17E 120.4(14) . . ?
C13E C18E H18E 119.8 . . ?
C15A C14A H14A 120.5 . . ?
C13A C14A C15A 118.9(14) . . ?
C13A C14A H14A 120.5 . . ?
N1D C2D H2D 118.1 . . ?
N1D C2D C3D 123.8(13) . . ?
C3D C2D H2D 118.1 . . ?
N1A C6A H6A 118.3 . . ?
N1A C6A C5A 123.4(14) . . ?
C5A C6A H6A 118.3 . . ?
N11D C10D N9D 125.2(12) . . ?
N11D C10D C13D 119.4(11) . . ?
N9D C10D C13D 115.4(12) . . ?
N16A C17A H17A 118.5 . . ?
N16A C17A C18A 123.0(14) . . ?
C18A C17A H17A 118.5 . . ?
C6A C5A H5A 120.8 . . ?
C4A C5A C6A 118.4(13) . . ?
C4A C5A H5A 120.8 . . ?
C17D C18D C13D 119.0(12) . . ?
C17D C18D H18D 120.5 . . ?
C13D C18D H18D 120.5 . . ?
N9E C10E C13E 118.4(13) . . ?
N11E C10E N9E 123.1(13) . . ?
N11E C10E C13E 118.5(14) . . ?
C13A C18A C17A 117.6(15) . . ?
C13A C18A H18A 121.2 . . ?
C17A C18A H18A 121.2 . . ?
C3A C4A C7A 122.7(14) . . ?
C3A C4A C5A 118.4(13) . . ?
C5A C4A C7A 118.8(13) . . ?
N12D C7D N8D 124.3(11) . . ?
N12D C7D C4D 119.8(12) . . ?
N8D C7D C4D 115.9(12) . . ?
N1E C6E H6E 117.7 . . ?
N1E C6E C5E 124.5(13) . . ?
C5E C6E H6E 117.7 . . ?
N16E C15E H15E 117.4 . . ?
N16E C15E C14E 125.3(15) . . ?
C14E C15E H15E 117.4 . . ?
C4D C3D H3D 120.8 . . ?
C2D C3D C4D 118.4(13) . . ?
C2D C3D H3D 120.8 . . ?
C18E C13E C10E 121.3(14) . . ?
C18E C13E C14E 116.7(14) . . ?
C14E C13E C10E 122.0(14) . . ?
N1J C2J S3J 178.8(15) . . ?
N1I C2I S3I 176.8(17) . . ?
C4E C5E C6E 117.3(14) . . ?
C4E C5E H5E 121.4 . . ?
C6E C5E H5E 121.4 . . ?
C15E C14E C13E 119.2(15) . . ?
C15E C14E H14E 120.4 . . ?
C13E C14E H14E 120.4 . . ?
C2N C1N C6N 120.0 . . ?
C2N C1N C7N 123.5(17) . . ?
C6N C1N C7N 116.5(17) . . ?
C1N C2N H2N 120.0 . . ?
C1N C2N C8N 120(3) . . ?
C3N C2N C1N 120.0 . . ?
C3N C2N H2N 120.0 . . ?
C3N C2N C8N 120(3) . . ?
C2N C3N H3N 120.0 . . ?
C2N C3N C4N 120.0 . . ?
C4N C3N H3N 120.0 . . ?
C3N C4N H4N 120.0 . . ?
C3N C4N C5N 120.0 . . ?
C5N C4N H4N 120.0 . . ?
C4N C5N H5N 120.0 . . ?
C6N C5N C4N 120.0 . . ?
C6N C5N H5N 120.0 . . ?
C1N C6N H6N 120.0 . . ?
C1N C6N C8O 121(3) . . ?
C5N C6N C1N 120.0 . . ?
C5N C6N H6N 120.0 . . ?
C5N C6N C8O 119(3) . . ?
C13C C10C N11C 120.5(16) . . ?
C13C C10C N9C 119.5(16) . . ?
N11C C10C N9C 120.0 . . ?
N12C N11C C10C 120.0 . . ?
C7C N12C N11C 120.0 . . ?
C4C C7C N12C 116.8(16) . . ?
C4C C7C N8C 122.8(16) . . ?
N12C C7C N8C 120.0 . . ?
C7C N8C N9C 120.0 . . ?
N8C N9C C10C 120.0 . . ?
C2R C1R C6R 120.0 . . ?
C2R C1R C7R 118(2) . . ?
C6R C1R C7R 122(2) . . ?
C1R C2R C3R 120.0 . . ?
C1R C2R C8R 121(2) . . ?
C3R C2R C8R 119(2) . . ?
C2R C3R H3R 120.0 . . ?
C2R C3R C4R 120.0 . . ?
C4R C3R H3R 120.0 . . ?
C3R C4R H4R 120.0 . . ?
C5R C4R C3R 120.0 . . ?
C5R C4R H4R 120.0 . . ?
C4R C5R H5R 120.0 . . ?
C4R C5R C6R 120.0 . . ?
C6R C5R H5R 120.0 . . ?
C1R C6R H6R 120.0 . . ?
C5R C6R C1R 120.0 . . ?
C5R C6R H6R 120.0 . . ?
C1N C7N H7NA 109.5 . . ?
C1N C7N H7NB 109.5 . . ?
C1N C7N H7NC 109.5 . . ?
H7NA C7N H7NB 109.5 . . ?
H7NA C7N H7NC 109.5 . . ?
H7NB C7N H7NC 109.5 . . ?
C2R C8R H8RA 109.5 . . ?
C2R C8R H8RB 109.5 . . ?
C2R C8R H8RC 109.5 . . ?
H8RA C8R H8RB 109.5 . . ?
H8RA C8R H8RC 109.5 . . ?
H8RB C8R H8RC 109.5 . . ?
C6L C1L C2L 120.0 . . ?
C7L C1L C6L 117(3) . . ?
C7L C1L C2L 123(3) . . ?
C1L C6L H6L 120.0 . . ?
C1L C6L C5L 120.0 . . ?
C5L C6L H6L 120.0 . . ?
C6L C5L H5L 120.0 . . ?
C6L C5L C4L 120.0 . . ?
C4L C5L H5L 120.0 . . ?
C5L C4L H4L 120.0 . . ?
C3L C4L C5L 120.0 . . ?
C3L C4L H4L 120.0 . . ?
C4L C3L H3L 120.0 . . ?
C4L C3L C2L 120.0 . . ?
C2L C3L H3L 120.0 . . ?
C3L C2L C1L 120.0 . . ?
C8L C2L C1L 118(4) . . ?
C8L C2L C3L 122(4) . . ?
C1R C7R H7RA 109.5 . . ?
C1R C7R H7RB 109.5 . . ?
C1R C7R H7RC 109.5 . . ?
H7RA C7R H7RB 109.5 . . ?
H7RA C7R H7RC 109.5 . . ?
H7RB C7R H7RC 109.5 . . ?
C4Q C3Q H3Q 120.0 . . ?
C4Q C3Q C2Q 120.0 . . ?
C2Q C3Q H3Q 120.0 . . ?
C3Q C4Q H4Q 120.0 . . ?
C3Q C4Q C5Q 120.0 . . ?
C5Q C4Q H4Q 120.0 . . ?
C4Q C5Q H5Q 120.0 . . ?
C6Q C5Q C4Q 120.0 . . ?
C6Q C5Q H5Q 120.0 . . ?
C5Q C6Q H6Q 120.0 . . ?
C5Q C6Q C1Q 120.0 . . ?
C1Q C6Q H6Q 120.0 . . ?
C6Q C1Q C2Q 120.0 . . ?
C6Q C1Q C7Q 119(2) . . ?
C2Q C1Q C7Q 121(2) . . ?
C3Q C2Q C8Q 117.5(19) . . ?
C1Q C2Q C3Q 120.0 . . ?
C1Q C2Q C8Q 122.4(19) . . ?
C17B N16B Co2 114.1(8) . . ?
C17B N16B C15B 120.0 . . ?
C15B N16B Co2 125.9(8) . . ?
N16B C17B H17B 120.0 . . ?
C18B C17B N16B 120.0 . . ?
C18B C17B H17B 120.0 . . ?
C17B C18B H18B 120.0 . . ?
C13B C18B C17B 120.0 . . ?
C13B C18B H18B 120.0 . . ?
C18B C13B C14B 120.0 . . ?
C10B C13B C18B 118.3(13) . . ?
C10B C13B C14B 121.7(13) . . ?
C13B C14B H14B 120.0 . . ?
C15B C14B C13B 120.0 . . ?
C15B C14B H14B 120.0 . . ?
N16B C15B H15B 120.0 . . ?
C14B C15B N16B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
N8B C7B N12B 120.0 . . ?
C4B C7B N8B 120.4(13) . . ?
C4B C7B N12B 119.3(13) . . ?
N9B N8B C7B 120.0 . . ?
N8B N9B C10B 120.0 . . ?
C13B C10B N9B 121.3(13) . . ?
C13B C10B N11B 118.4(13) . . ?
N11B C10B N9B 120.0 . . ?
C10B N11B N12B 120.0 . . ?
N11B N12B C7B 120.0 . . ?
C2B N1B Co1 123.0(9) . . ?
C2B N1B C6B 120.0 . . ?
C6B N1B Co1 117.0(9) . . ?
N1B C2B H2B 120.0 . . ?
C3B C2B N1B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C2B C3B C4B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C7B C4B C3B 121.2(13) . . ?
C7B C4B C5B 118.7(13) . . ?
C5B C4B C3B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C6B C5B C4B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
N1B C6B H6B 120.0 . . ?
C5B C6B N1B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C2N C8N H8NA 109.5 . . ?
C2N C8N H8NB 109.5 . . ?
C2N C8N H8NC 109.5 . . ?
H8NA C8N H8NB 109.5 . . ?
H8NA C8N H8NC 109.5 . . ?
H8NB C8N H8NC 109.5 . . ?
N1G C2G S3G 176(2) . . ?
C5T C7T H7T 120.0 . . ?
C5T C7T C1T 120.0 . . ?
C1T C7T H7T 120.0 . . ?
C7T C5T H5T 120.0 . . ?
C4T C5T C7T 120.0 . . ?
C4T C5T H5T 120.0 . . ?
C5T C4T H4T 120.0 . . ?
C3T C4T C5T 120.0 . . ?
C3T C4T H4T 120.0 . . ?
C4T C3T H3T 120.0 . . ?
C4T C3T C2T 120.0 . . ?
C2T C3T H3T 120.0 . . ?
C3T C2T C1T 120.0 . . ?
C3T C2T C9T 125.7(19) . . ?
C1T C2T C9T 114.3(19) . . ?
C7T C1T C8T 121.3(18) . . ?
C2T C1T C7T 120.0 . . ?
C2T C1T C8T 118.7(18) . . ?
C2Q C8Q H8QA 109.5 . . ?
C2Q C8Q H8QB 109.5 . . ?
C2Q C8Q H8QC 109.5 . . ?
H8QA C8Q H8QB 109.5 . . ?
H8QA C8Q H8QC 109.5 . . ?
H8QB C8Q H8QC 109.5 . . ?
C1Q C7Q H7QA 109.5 . . ?
C1Q C7Q H7QB 109.5 . . ?
C1Q C7Q H7QC 109.5 . . ?
H7QA C7Q H7QB 109.5 . . ?
H7QA C7Q H7QC 109.5 . . ?
H7QB C7Q H7QC 109.5 . . ?
C2L C8L H8LA 109.5 . . ?
C2L C8L H8LB 109.5 . . ?
C2L C8L H8LC 109.5 . . ?
H8LA C8L H8LB 109.5 . . ?
H8LA C8L H8LC 109.5 . . ?
H8LB C8L H8LC 109.5 . . ?
C1L C7L H7LA 109.5 . . ?
C1L C7L H7LB 109.5 . . ?
C1L C7L H7LC 109.5 . . ?
H7LA C7L H7LB 109.5 . . ?
H7LA C7L H7LC 109.5 . . ?
H7LB C7L H7LC 109.5 . . ?
C5U C6U H6U 120.0 . . ?
C5U C6U C1U 120.0 . . ?
C1U C6U H6U 120.0 . . ?
C6U C5U H5U 120.0 . . ?
C4U C5U C6U 120.0 . . ?
C4U C5U H5U 120.0 . . ?
C5U C4U H4U 120.0 . . ?
C3U C4U C5U 120.0 . . ?
C3U C4U H4U 120.0 . . ?
C4U C3U H3U 120.0 . . ?
C2U C3U C4U 120.0 . . ?
C2U C3U H3U 120.0 . . ?
C3U C2U C1U 120.0 . . ?
C3U C2U C8U 113.9(19) . . ?
C1U C2U C8U 125.9(19) . . ?
C2U C1U C6U 120.0 . . ?
C7U C1U C6U 116(2) . . ?
C7U C1U C2U 124(2) . . ?
C2U C8U H8UA 109.5 . . ?
C2U C8U H8UB 109.5 . . ?
C2U C8U H8UC 109.5 . . ?
H8UA C8U H8UB 109.5 . . ?
H8UA C8U H8UC 109.5 . . ?
H8UB C8U H8UC 109.5 . . ?
C1U C7U H7UA 109.5 . . ?
C1U C7U H7UB 109.5 . . ?
C1U C7U H7UC 109.5 . . ?
H7UA C7U H7UB 109.5 . . ?
H7UA C7U H7UC 109.5 . . ?
H7UB C7U H7UC 109.5 . . ?
C2T C9T H9TA 109.5 . . ?
C2T C9T H9TB 109.5 . . ?
C2T C9T H9TC 109.5 . . ?
H9TA C9T H9TB 109.5 . . ?
H9TA C9T H9TC 109.5 . . ?
H9TB C9T H9TC 109.5 . . ?
C1T C8T H8TA 109.5 . . ?
C1T C8T H8TB 109.5 . . ?
C1T C8T H8TC 109.5 . . ?
H8TA C8T H8TB 109.5 . . ?
H8TA C8T H8TC 109.5 . . ?
H8TB C8T H8TC 109.5 . . ?
C1M C0CA H0CA 120.0 . . ?
C1M C0CA C5M 120.0 . . ?
C5M C0CA H0CA 120.0 . . ?
C0CA C1M C2M 120.0 . . ?
C0CA C1M C6M 119(2) . . ?
C2M C1M C6M 121(2) . . ?
C1M C2M C7M 122(2) . . ?
C3M C2M C1M 120.0 . . ?
C3M C2M C7M 118(2) . . ?
C2M C3M H3M 120.0 . . ?
C2M C3M C4M 120.0 . . ?
C4M C3M H3M 120.0 . . ?
C3M C4M H4M 120.0 . . ?
C3M C4M C5M 120.0 . . ?
C5M C4M H4M 120.0 . . ?
C0CA C5M H5M 120.0 . . ?
C4M C5M C0CA 120.0 . . ?
C4M C5M H5M 120.0 . . ?
C6S C1S C2S 120.0 . . ?
C6S C1S C7S 120(2) . . ?
C2S C1S C7S 120(2) . . ?
C1S C6S H6S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S H6S 120.0 . . ?
C6S C5S H5S 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C4S C5S H5S 120.0 . . ?
C5S C4S H4S 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C3S C4S H4S 120.0 . . ?
C4S C3S H3S 120.0 . . ?
C4S C3S C2S 120.0 . . ?
C2S C3S H3S 120.0 . . ?
C1S C2S C8S 119(2) . . ?
C3S C2S C1S 120.0 . . ?
C3S C2S C8S 121(2) . . ?
C1V C2V C3V 120.0 . . ?
C1V C2V C8V 119(2) . . ?
C3V C2V C8V 121(2) . . ?
C2V C1V C6V 120.0 . . ?
C2V C1V C7V 124(3) . . ?
C6V C1V C7V 116(3) . . ?
C1V C6V H6V 120.0 . . ?
C1V C6V C5V 120.0 . . ?
C5V C6V H6V 120.0 . . ?
C6V C5V H5V 120.0 . . ?
C6V C5V C4V 120.0 . . ?
C4V C5V H5V 120.0 . . ?
C5V C4V H4V 120.0 . . ?
C3V C4V C5V 120.0 . . ?
C3V C4V H4V 120.0 . . ?
C2V C3V H3V 120.0 . . ?
C4V C3V C2V 120.0 . . ?
C4V C3V H3V 120.0 . . ?
C1V C7V H7VA 109.5 . . ?
C1V C7V H7VB 109.5 . . ?
C1V C7V H7VC 109.5 . . ?
H7VA C7V H7VB 109.5 . . ?
H7VA C7V H7VC 109.5 . . ?
H7VB C7V H7VC 109.5 . . ?
C2V C8V H8VA 109.5 . . ?
C2V C8V H8VB 109.5 . . ?
C2V C8V H8VC 109.5 . . ?
H8VA C8V H8VB 109.5 . . ?
H8VA C8V H8VC 109.5 . . ?
H8VB C8V H8VC 109.5 . . ?
C2M C7M H7MA 109.5 . . ?
C2M C7M H7MB 109.5 . . ?
C2M C7M H7MC 109.5 . . ?
H7MA C7M H7MB 109.5 . . ?
H7MA C7M H7MC 109.5 . . ?
H7MB C7M H7MC 109.5 . . ?
C1S C7S H7SA 109.5 . . ?
C1S C7S H7SB 109.5 . . ?
C1S C7S H7SC 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
C1M C6M H6MA 109.5 . . ?
C1M C6M H6MB 109.5 . . ?
C1M C6M H6MC 109.5 . . ?
H6MA C6M H6MB 109.5 . . ?
H6MA C6M H6MC 109.5 . . ?
H6MB C6M H6MC 109.5 . . ?
C2S C8S H8SA 109.5 . . ?
C2S C8S H8SB 109.5 . . ?
C2S C8S H8SC 109.5 . . ?
H8SA C8S H8SB 109.5 . . ?
H8SA C8S H8SC 109.5 . . ?
H8SB C8S H8SC 109.5 . . ?
C6N C8O H8OA 109.5 . . ?
C6N C8O H8OB 109.5 . . ?
C6N C8O H8OC 109.5 . . ?
H8OA C8O H8OB 109.5 . . ?
H8OA C8O H8OC 109.5 . . ?
H8OB C8O H8OC 109.5 . . ?
N1G C2H S3H 167(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.631(3)
2 0.369(3)

####################################################################### 
# 
# 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_sql-1_3-Co-NCS_2MX
_database_code_depnum_ccdc_archive 'CCDC 1916017'
loop_
_audit_author_name
_audit_author_address
'Ewa Patyk-Kazmierczak'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2019-05-14 deposited with the CCDC.	2020-06-16 downloaded from the CCDC.
;
_audit_creation_date             2018-08-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2014/7
# start Validation Reply Form
_vrf_THETM01_sql-1_3-Co-NCS_2MX  
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: 'Obtained crystals were very thin and diffracted poorly
hindering collection of data at higher resolution'
;
_vrf_REFNR01_sql-1_3-Co-NCS_2MX  
;
PROBLEM: Ratio of reflections to parameters is < 8 for a
RESPONSE: 'Poorly diffracting sample.'
;
_vrf_PLAT088_sql-1_3-Co-NCS_2MX  
;
PROBLEM: Poor Data / Parameter Ratio ....................       7.96 Note  
RESPONSE: 'Poorly diffracting sample.'
;
# end Validation Reply Form
_chemical_name_common            sql-1,3-Co-NCS.2MX
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H16 Co1 N10 S2, 2(C8 H10)'
_chemical_formula_sum            'C40 H36 Co N10 S2'
_chemical_formula_weight         779.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.756(2)
_cell_length_b                   11.4713(9)
_cell_length_c                   14.4235(13)
_cell_angle_alpha                90
_cell_angle_beta                 100.226(4)
_cell_angle_gamma                90
_cell_volume                     4031.0(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7180
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      48.93
_cell_measurement_theta_min      3.63
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.633
_exptl_absorpt_correction_T_max  0.757
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1326 before and 0.0591 after correction. The Ratio of minimum to maximum transmission is 0.0710. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Rod
_exptl_crystal_F_000             1620
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16385
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        49.066
_diffrn_reflns_theta_max         49.066
_diffrn_reflns_theta_min         3.628
_diffrn_ambient_temperature      298.32
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1702
_reflns_number_total             1943
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         1943
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0557
_refine_ls_restrained_S_all      1.188
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0174P)²+20.3947P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1118
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2B(H2B), C2C(H2C), C3B(H3B), C3C(H3C), C5B(H5B), C6B(H6B), C6C(H6C),
 C7C(H7C), C3E(H3E), C5E(H5E), C6E(H6E), C7E(H7E)
2.b Idealised Me refined as rotating group:
 C1E(H1EA,H1EB,H1EC), C8E(H8EA,H8EB,H8EC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1A Co 0.5000 0.75718(9) 0.7500 0.0261(4) Uani 1 2 d S T P . .
N1B N 0.56913(15) 0.7577(4) 0.6765(3) 0.0317(11) Uani 1 1 d . . . . .
N1C N 0.5000 0.5651(5) 0.7500 0.0350(16) Uani 1 2 d S T P . .
N1D N 0.44783(18) 0.7566(4) 0.6200(4) 0.0392(12) Uani 1 1 d . . . . .
C2B C 0.6103(2) 0.6836(5) 0.7025(4) 0.0396(15) Uani 1 1 d . . . . .
H2B H 0.6084 0.6333 0.7523 0.047 Uiso 1 1 calc R . . . .
C2C C 0.4926(2) 0.5041(5) 0.6703(4) 0.0434(15) Uani 1 1 d . . . . .
H2C H 0.4872 0.5444 0.6135 0.052 Uiso 1 1 calc R . . . .
C2D C 0.4305(2) 0.7871(5) 0.5459(5) 0.0424(16) Uani 1 1 d . . . . .
C3B C 0.6554(2) 0.6774(5) 0.6599(4) 0.0413(15) Uani 1 1 d . . . . .
H3B H 0.6829 0.6232 0.6802 0.050 Uiso 1 1 calc R . . . .
C3C C 0.4925(2) 0.3839(5) 0.6677(4) 0.0490(16) Uani 1 1 d . . . . .
H3C H 0.4874 0.3451 0.6102 0.059 Uiso 1 1 calc R . . . .
S3D S 0.40841(11) 0.8350(2) 0.44060(14) 0.1156(9) Uani 1 1 d . . . . .
C4B C 0.65965(19) 0.7518(5) 0.5868(4) 0.0308(13) Uani 1 1 d . . . . .
C4C C 0.5000 0.3222(6) 0.7500 0.038(2) Uani 1 2 d S T P . .
C5B C 0.6173(2) 0.8295(5) 0.5594(4) 0.0357(14) Uani 1 1 d . . . . .
H5B H 0.6186 0.8816 0.5105 0.043 Uiso 1 1 calc R . . . .
C5C C 0.5000 0.1923(6) 0.7500 0.037(2) Uani 1 2 d S T P . .
C6B C 0.5733(2) 0.8290(5) 0.6051(4) 0.0365(14) Uani 1 1 d . . . . .
H6B H 0.5449 0.8812 0.5853 0.044 Uiso 1 1 calc R . . . .
C6C C 0.4567(2) 0.1304(4) 0.7008(4) 0.0442(16) Uani 1 1 d . . . . .
H6C H 0.4267 0.1693 0.6665 0.053 Uiso 1 1 calc R . . . .
C7B C 0.7079(2) 0.7514(5) 0.5407(4) 0.0335(13) Uani 1 1 d . . . . .
C7C C 0.4581(2) 0.0104(5) 0.7024(4) 0.0405(15) Uani 1 1 d . . . . .
H7C H 0.4285 -0.0304 0.6689 0.049 Uiso 1 1 calc R . . . .
N8B N 0.74897(19) 0.6786(4) 0.5744(3) 0.0431(12) Uani 1 1 d . . . . .
N8C N 0.5000 -0.0496(5) 0.7500 0.0331(16) Uani 1 2 d S T P . .
N9B N 0.79246(18) 0.6779(4) 0.5329(3) 0.0439(12) Uani 1 1 d . . . . .
C1E C 0.7022(5) 0.5860(9) 0.9592(7) 0.180(6) Uani 1 1 d . . . . .
H1EA H 0.6782 0.6498 0.9375 0.270 Uiso 1 1 calc GR . . . .
H1EB H 0.7375 0.6156 0.9881 0.270 Uiso 1 1 calc GR . . . .
H1EC H 0.6869 0.5413 1.0045 0.270 Uiso 1 1 calc GR . . . .
C2E C 0.7086(5) 0.5091(8) 0.8768(6) 0.087(3) Uani 1 1 d . . . . .
C3E C 0.7553(4) 0.5146(7) 0.8361(8) 0.089(3) Uani 1 1 d . . . . .
H3E H 0.7834 0.5655 0.8612 0.107 Uiso 1 1 calc R . . . .
C4E C 0.7612(3) 0.4476(9) 0.7604(7) 0.079(2) Uani 1 1 d . . . . .
C5E C 0.7195(5) 0.3720(8) 0.7257(5) 0.088(3) Uani 1 1 d . . . . .
H5E H 0.7227 0.3244 0.6748 0.106 Uiso 1 1 calc R . . . .
C6E C 0.6733(4) 0.3660(8) 0.7651(8) 0.095(3) Uani 1 1 d . . . . .
H6E H 0.6451 0.3152 0.7406 0.114 Uiso 1 1 calc R . . . .
C7E C 0.6686(4) 0.4339(9) 0.8399(8) 0.088(3) Uani 1 1 d . . . . .
H7E H 0.6371 0.4287 0.8666 0.106 Uiso 1 1 calc R . . . .
C8E C 0.8119(3) 0.4567(9) 0.7160(7) 0.154(5) Uani 1 1 d . . . . .
H8EA H 0.8382 0.5067 0.7535 0.232 Uiso 1 1 calc GR . . . .
H8EB H 0.8022 0.4884 0.6537 0.232 Uiso 1 1 calc GR . . . .
H8EC H 0.8276 0.3806 0.7126 0.232 Uiso 1 1 calc GR . . . .


_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
Co1A N1B 2.168(4) . ?
Co1A N1B 2.168(4) 2_656 ?
Co1A N1C 2.203(6) . ?
Co1A N1D 2.080(5) 2_656 ?
Co1A N1D 2.080(5) . ?
Co1A N8C 2.217(6) 1_565 ?
N1B C2B 1.329(6) . ?
N1B C6B 1.334(6) . ?
N1C C2C 1.331(6) 2_656 ?
N1C C2C 1.331(6) . ?
N1D C2D 1.135(6) . ?
C2B H2B 0.9300 . ?
C2B C3B 1.367(7) . ?
C2C H2C 0.9300 . ?
C2C C3C 1.378(7) . ?
C2D S3D 1.615(7) . ?
C3B H3B 0.9300 . ?
C3B C4B 1.375(7) . ?
C3C H3C 0.9300 . ?
C3C C4C 1.366(6) . ?
C4B C5B 1.380(7) . ?
C4B C7B 1.466(7) . ?
C4C C3C 1.366(6) 2_656 ?
C4C C5C 1.490(10) . ?
C5B H5B 0.9300 . ?
C5B C6B 1.368(7) . ?
C5C C6C 1.373(6) . ?
C5C C6C 1.373(6) 2_656 ?
C6B H6B 0.9300 . ?
C6C H6C 0.9300 . ?
C6C C7C 1.378(7) . ?
C7B N8B 1.339(6) . ?
C7B N9B 1.335(6) 7_666 ?
C7C H7C 0.9300 . ?
C7C N8C 1.330(6) . ?
N8B N9B 1.321(6) . ?
N8C Co1A 2.217(6) 1_545 ?
N8C C7C 1.330(6) 2_656 ?
N9B C7B 1.335(6) 7_666 ?
C1E H1EA 0.9600 . ?
C1E H1EB 0.9600 . ?
C1E H1EC 0.9600 . ?
C1E C2E 1.510(11) . ?
C2E C3E 1.387(11) . ?
C2E C7E 1.350(11) . ?
C3E H3E 0.9300 . ?
C3E C4E 1.364(11) . ?
C4E C5E 1.373(10) . ?
C4E C8E 1.512(10) . ?
C5E H5E 0.9300 . ?
C5E C6E 1.367(11) . ?
C6E H6E 0.9300 . ?
C6E C7E 1.352(11) . ?
C7E H7E 0.9300 . ?
C8E H8EA 0.9600 . ?
C8E H8EB 0.9600 . ?
C8E H8EC 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
N1B Co1A N1B 179.7(2) 2_656 . ?
N1B Co1A N1C 90.15(11) . . ?
N1B Co1A N1C 90.15(11) 2_656 . ?
N1B Co1A N8C 89.85(11) . 1_565 ?
N1B Co1A N8C 89.85(11) 2_656 1_565 ?
N1C Co1A N8C 180.0 . 1_565 ?
N1D Co1A N1B 88.66(16) . . ?
N1D Co1A N1B 91.34(16) . 2_656 ?
N1D Co1A N1B 88.66(16) 2_656 2_656 ?
N1D Co1A N1B 91.34(16) 2_656 . ?
N1D Co1A N1C 89.81(12) 2_656 . ?
N1D Co1A N1C 89.81(12) . . ?
N1D Co1A N1D 179.6(3) . 2_656 ?
N1D Co1A N8C 90.19(12) . 1_565 ?
N1D Co1A N8C 90.19(12) 2_656 1_565 ?
C2B N1B Co1A 119.6(3) . . ?
C2B N1B C6B 116.7(4) . . ?
C6B N1B Co1A 123.8(3) . . ?
C2C N1C Co1A 121.8(3) . . ?
C2C N1C Co1A 121.8(3) 2_656 . ?
C2C N1C C2C 116.5(6) . 2_656 ?
C2D N1D Co1A 156.8(5) . . ?
N1B C2B H2B 118.2 . . ?
N1B C2B C3B 123.6(5) . . ?
C3B C2B H2B 118.2 . . ?
N1C C2C H2C 118.4 . . ?
N1C C2C C3C 123.3(5) . . ?
C3C C2C H2C 118.4 . . ?
N1D C2D S3D 177.1(6) . . ?
C2B C3B H3B 120.3 . . ?
C2B C3B C4B 119.4(5) . . ?
C4B C3B H3B 120.3 . . ?
C2C C3C H3C 120.1 . . ?
C4C C3C C2C 119.7(5) . . ?
C4C C3C H3C 120.1 . . ?
C3B C4B C5B 117.5(4) . . ?
C3B C4B C7B 121.7(5) . . ?
C5B C4B C7B 120.8(5) . . ?
C3C C4C C3C 117.5(7) 2_656 . ?
C3C C4C C5C 121.2(3) 2_656 . ?
C3C C4C C5C 121.2(3) . . ?
C4B C5B H5B 120.3 . . ?
C6B C5B C4B 119.3(5) . . ?
C6B C5B H5B 120.3 . . ?
C6C C5C C4C 121.1(3) . . ?
C6C C5C C4C 121.1(3) 2_656 . ?
C6C C5C C6C 117.8(7) . 2_656 ?
N1B C6B C5B 123.4(5) . . ?
N1B C6B H6B 118.3 . . ?
C5B C6B H6B 118.3 . . ?
C5C C6C H6C 120.2 . . ?
C5C C6C C7C 119.6(5) . . ?
C7C C6C H6C 120.2 . . ?
N8B C7B C4B 117.7(5) . . ?
N9B C7B C4B 117.9(5) 7_666 . ?
N9B C7B N8B 124.4(5) 7_666 . ?
C6C C7C H7C 118.7 . . ?
N8C C7C C6C 122.7(5) . . ?
N8C C7C H7C 118.7 . . ?
N9B N8B C7B 117.9(4) . . ?
C7C N8C Co1A 121.1(3) 2_656 1_545 ?
C7C N8C Co1A 121.1(3) . 1_545 ?
C7C N8C C7C 117.7(6) 2_656 . ?
N8B N9B C7B 117.8(4) . 7_666 ?
H1EA C1E H1EB 109.5 . . ?
H1EA C1E H1EC 109.5 . . ?
H1EB C1E H1EC 109.5 . . ?
C2E C1E H1EA 109.5 . . ?
C2E C1E H1EB 109.5 . . ?
C2E C1E H1EC 109.5 . . ?
C3E C2E C1E 121.2(12) . . ?
C7E C2E C1E 120.7(13) . . ?
C7E C2E C3E 118.1(8) . . ?
C2E C3E H3E 119.0 . . ?
C4E C3E C2E 121.9(8) . . ?
C4E C3E H3E 119.0 . . ?
C3E C4E C5E 117.9(8) . . ?
C3E C4E C8E 121.0(11) . . ?
C5E C4E C8E 121.1(11) . . ?
C4E C5E H5E 119.6 . . ?
C6E C5E C4E 120.7(8) . . ?
C6E C5E H5E 119.6 . . ?
C5E C6E H6E 120.0 . . ?
C7E C6E C5E 120.0(9) . . ?
C7E C6E H6E 120.0 . . ?
C2E C7E C6E 121.5(9) . . ?
C2E C7E H7E 119.3 . . ?
C6E C7E H7E 119.3 . . ?
C4E C8E H8EA 109.5 . . ?
C4E C8E H8EB 109.5 . . ?
C4E C8E H8EC 109.5 . . ?
H8EA C8E H8EB 109.5 . . ?
H8EA C8E H8EC 109.5 . . ?
H8EB C8E H8EC 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_tri3
_database_code_depnum_ccdc_archive 'CCDC 1916019'
loop_
_audit_author_name
_audit_author_address
'Ewa Patyk-Kazmierczak'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2019-05-14 deposited with the CCDC.	2020-06-16 downloaded from the CCDC.
;
_audit_creation_date             2019-04-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
# start Validation Reply Form
_vrf_THETM01_tri3                
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: 'Data limited due to poor diffracting 
properties of the sample crystal'
;
_vrf_PLAT601_tri3                
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        375 Ang**3
RESPONSE: 'Porous nature of the compound; although guest molecules are 
present in pores, they do not fill available space tightly leaving 
some voids unoccupied'
;
_vrf_PLAT090_tri3                
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........       5.95 Note  
RESPONSE: 'Data limited due to poor diffracting 
properties of the sample crystal; large number of parameters
due to the complexity of the crystal structure'
;
_vrf_PLAT341_tri3                
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01582 Ang.  
RESPONSE: 'Data quality affected quality of structural model'
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H16 Co N14 S2, 2(C8 H10)'
_chemical_formula_sum            'C42 H36 Co N14 S2'
_chemical_formula_weight         859.90
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           91
_space_group_name_H-M_alt        'P 41 2 2'
_space_group_name_Hall           'P 4w 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z+1/4'
'-x, -y, z+1/2'
'y, -x, z+3/4'
'x, -y, -z+1/2'
'y, x, -z+3/4'
'-x, y, -z'
'-y, -x, -z+1/4'

_cell_length_a                   21.7573(4)
_cell_length_b                   21.7573(4)
_cell_length_c                   20.5483(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9727.2(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9959
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      59.70
_cell_measurement_theta_min      2.87
_shelx_estimated_absorpt_T_max   0.745
_shelx_estimated_absorpt_T_min   0.673
_exptl_absorpt_coefficient_mu    3.912
_exptl_absorpt_correction_T_max  0.7520
_exptl_absorpt_correction_T_min  0.6352
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1085 before and 0.0799 after correction. The Ratio of minimum to maximum transmission is 0.8447. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3560
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1745
_diffrn_reflns_av_unetI/netI     0.0644
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            166061
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        60.978
_diffrn_reflns_theta_max         60.978
_diffrn_reflns_theta_min         2.030
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.766
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                5047
_reflns_number_total             7433
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.121
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.07(2)
_refine_ls_extinction_coef       0.00047(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     707
_refine_ls_number_reflns         7433
_refine_ls_number_restraints     601
_refine_ls_R_factor_all          0.1583
_refine_ls_R_factor_gt           0.1192
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1361P)²+37.4492P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2673
_refine_ls_wR_factor_ref         0.2908
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.93(2)
 0.07(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
3. Restrained distances
 C1H-C7H
 1.5 with sigma of 0.02
 C7F-C1F
 1.5 with sigma of 0.02
 C7I-C1I
 1.5 with sigma of 0.02
 C7I-C8H
 1.5 with sigma of 0.02
 C7H-C8H
 1.5 with sigma of 0.02
 C1G-C7G
 1.5 with sigma of 0.02
 C7G-C8G
 1.5 with sigma of 0.02
 C7I-C2I
 2.5 with sigma of 0.04
 C7I-C6I
 2.5 with sigma of 0.04
 C1G-C8G
 2.4 with sigma of 0.04
4. Restrained planarity
 C13B, C14B, C15B, N16B, C17B, C18B
 with sigma of 0.001
5. Uiso/Uaniso restraints and constraints
C1I \\sim C2I \\sim C3I \\sim C4I \\sim C5I \\sim C6I \\sim C7I: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.1
C8H \\sim C1H \\sim C2H \\sim C3H \\sim C4H \\sim C5H \\sim C6H \\sim C7H:
within 2A with sigma of 0.05 and sigma for terminal atoms of 0.1
C3F \\sim C2F \\sim C8F \\sim C7F \\sim C1F \\sim C4F \\sim C5F \\sim C6F:
within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
C5G \\sim C4G \\sim C6G \\sim C3G \\sim C7G \\sim C8G \\sim C2G \\sim C1G:
within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
C14B \\sim C18B \\sim C15B \\sim C17B \\sim C13B: within 2A with sigma of 0.02
and sigma for terminal atoms of 0.04
N1B \\sim N8B \\sim N12B \\sim N9B \\sim N11B \\sim C4B \\sim C6B \\sim C14B
\\sim C18B \\sim C7B \\sim C15B \\sim C17B \\sim C5B \\sim C10B \\sim C2B \\sim
C13B \\sim C3B: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.02
Uanis(C7I) \\sim Ueq, Uanis(C1I) \\sim Ueq, Uanis(C2I) \\sim Ueq, Uanis(C3I)
\\sim Ueq, Uanis(C4I) \\sim Ueq, Uanis(C5I) \\sim Ueq, Uanis(C6I) \\sim Ueq:
with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(C8H) \\sim Ueq, Uanis(C7H) \\sim Ueq, Uanis(C2H) \\sim Ueq, Uanis(C1H)
\\sim Ueq, Uanis(C6H) \\sim Ueq, Uanis(C5H) \\sim Ueq, Uanis(C4H) \\sim Ueq,
Uanis(C3H) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(C6F) \\sim Ueq, Uanis(C1F) \\sim Ueq, Uanis(C2F) \\sim Ueq, Uanis(C7F)
\\sim Ueq, Uanis(C3F) \\sim Ueq, Uanis(C5F) \\sim Ueq, Uanis(C8F) \\sim Ueq,
Uanis(C4F) \\sim Ueq, : with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(C8G) \\sim Ueq, Uanis(C7G) \\sim Ueq, Uanis(C1G) \\sim Ueq, Uanis(C6G)
\\sim Ueq, Uanis(C5G) \\sim Ueq, Uanis(C4G) \\sim Ueq, Uanis(C3G) \\sim Ueq,
Uanis(C2G) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(N1B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N16B) \\sim Ueq, Uanis(C15B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C2B) \\sim Ueq, Uanis(C3B) \\sim Ueq, Uanis(C4B) \\sim Ueq, Uanis(C5B)
\\sim Ueq, Uanis(C6B) \\sim Ueq, Uanis(C7B) \\sim Ueq, Uanis(N8B) \\sim Ueq,
Uanis(N9B) \\sim Ueq, Uanis(C10B) \\sim Ueq, Uanis(N11B) \\sim Ueq, Uanis(N12B)
\\sim Ueq, Uanis(C13B) \\sim Ueq, Uanis(C14B) \\sim Ueq, Uanis(N16B) \\sim Ueq,
Uanis(C15B) \\sim Ueq, Uanis(C17B) \\sim Ueq, Uanis(C18B) \\sim Ueq: with sigma
of 0.1 and sigma for terminal atoms of 0.2
6. Others
 Sof(H8HD)=Sof(H8HE)=Sof(H8HF)=Sof(C2I)=Sof(H2I)=Sof(C3I)=Sof(H3I)=Sof(C4I)=
 Sof(H4I)=Sof(C5I)=Sof(H5I)=Sof(C6I)=Sof(H6I)=Sof(C1I)=Sof(C7I)=Sof(H7IA)=
 Sof(H7IB)=1-FVAR(1)
 Sof(H8HA)=Sof(H8HB)=Sof(H8HC)=Sof(C1H)=Sof(C2H)=Sof(H2H)=Sof(C3H)=Sof(H3H)=
 Sof(C4H)=Sof(H4H)=Sof(C5H)=Sof(H5H)=Sof(C6H)=Sof(H6H)=Sof(C7H)=Sof(H7HA)=
 Sof(H7HB)=FVAR(1)
 Fixed Sof: N1B(0.5) C6B(0.5) H6B(0.5) C5B(0.5) H5B(0.5) C4B(0.5) C3B(0.5)
 H3B(0.5) C2B(0.5) H2B(0.5) N8B(0.5) N12B(0.5) N9B(0.5) N11B(0.5) C7B(0.5)
 C10B(0.5) C13B(0.5) C18B(0.5) H18B(0.5) C17B(0.5) H17B(0.5) N16B(0.5)
 C15B(0.5) H15B(0.5) C14B(0.5) H14B(0.5) C8F(0.5) H8FA(0.5) H8FB(0.5) H8FC(0.5)
 C7F(0.5) H7FA(0.5) H7FB(0.5) C1F(0.5) C2F(0.5) H2F(0.5) C3F(0.5) H3F(0.5)
 C4F(0.5) H4F(0.5) C5F(0.5) H5F(0.5) C6F(0.5) H6F(0.5) C6G(0.5) H6G(0.5)
 C5G(0.5) H5G(0.5) C4G(0.5) H4G(0.5) C3G(0.5) H3G(0.5) C2G(0.5) H2G(0.5)
 C1G(0.5) C7G(0.5) H7GA(0.5) H7GB(0.5) C8G(0.5) H8GA(0.5) H8GB(0.5) H8GC(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C7H(H7HA,H7HB), C7I(H7IA,H7IB), C7F(H7FA,H7FB), C7G(H7GA,H7GB)
7.b Aromatic/amide H refined with riding coordinates:
 C6B(H6B), C5B(H5B), C3B(H3B), C2B(H2B), C3C(H3C), C3A(H3A), C10C(H10C),
 C14A(H14A), C15A(H15A), C17A(H17A), C11C(H11C), C18A(H18A), C2A(H2A), C6A(H6A),
  C2C(H2C), C5A(H5A), C18B(H18B), C17B(H17B), C15B(H15B), C14B(H14B), C2H(H2H),
 C3H(H3H), C4H(H4H), C5H(H5H), C6H(H6H), C2I(H2I), C3I(H3I), C4I(H4I), C5I(H5I),
  C6I(H6I), C2F(H2F), C3F(H3F), C4F(H4F), C5F(H5F), C6F(H6F), C6G(H6G),
 C5G(H5G), C4G(H4G), C3G(H3G), C2G(H2G)
7.c Fitted hexagon refined as free rotating group:
 C1H(C2H,C3H,C4H,C5H,C6H), C2I(C3I,C4I,C5I,C6I,C1I), C1F(C2F,C3F,C4F,C5F,C6F),
 C6G(C5G,C4G,C3G,C2G,C1G)
7.d Idealised Me refined with riding coordinates:
 C8H(H8HD,H8HE,H8HF), C8H(H8HA,H8HB,H8HC), C8F(H8FA,H8FB,H8FC), C8G(H8GA,H8GB,
 H8GC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.61631(8) 0.61631(8) 0.3750 0.0354(8) Uani 1 2 d S T P . .
Co2 Co 0.11585(8) 1.11585(8) 0.3750 0.0389(8) Uani 1 2 d S T P . .
S3D S 0.5661(3) 0.6790(2) 0.1647(3) 0.115(2) Uani 1 1 d . . . . .
S3E S 0.1531(5) 1.1495(3) 0.1508(3) 0.165(4) Uani 1 1 d . . . . .
N1C N 0.5464(4) 0.5464(4) 0.3750 0.035(3) Uani 1 2 d S T P A .
N6C N 0.4151(5) 0.3600(5) 0.4161(6) 0.046(3) Uani 1 1 d . . . . .
N1A N 0.5461(4) 0.6875(4) 0.3824(5) 0.036(2) Uani 1 1 d . . . . .
N9A N 0.3232(5) 0.8653(5) 0.4457(6) 0.051(3) Uani 1 1 d . . . . .
N12A N 0.4242(5) 0.8817(5) 0.3698(7) 0.054(3) Uani 1 1 d . . . . .
N7C N 0.3726(5) 0.3169(5) 0.4151(5) 0.044(3) Uani 1 1 d . . . . .
N16A N 0.1864(4) 1.0445(4) 0.3857(6) 0.045(3) Uani 1 1 d . . . . .
N11A N 0.3804(5) 0.9245(5) 0.3706(6) 0.051(3) Uani 1 1 d . . . . .
N12C N 0.1863(4) 0.1863(4) 0.3750 0.040(4) Uani 1 2 d S T P . .
N1E N 0.1243(5) 1.1109(5) 0.2738(7) 0.042(3) Uani 1 1 d . . . . .
N1D N 0.6109(4) 0.6218(4) 0.2743(6) 0.037(3) Uani 1 1 d . . . . .
N8A N 0.3674(5) 0.8228(5) 0.4455(6) 0.046(3) Uani 1 1 d . . . . .
N1B N 0.6848(16) 0.6891(15) 0.3637(13) 0.020(6) Uani 0.5 1 d . U . A -2
C6B C 0.728(2) 0.6933(18) 0.3148(17) 0.030(8) Uani 0.5 1 d . U . A -2
H6B H 0.7281 0.6632 0.2813 0.036 Uiso 0.5 1 calc R . . A -2
C5B C 0.7698(17) 0.7391(18) 0.3131(19) 0.038(8) Uani 0.5 1 d . U . A -2
H5B H 0.7983 0.7412 0.2782 0.045 Uiso 0.5 1 calc R . . A -2
C4B C 0.7716(16) 0.7835(16) 0.3626(19) 0.042(8) Uani 0.5 1 d . U . A -2
C3B C 0.7299(17) 0.7824(18) 0.4124(18) 0.032(8) Uani 0.5 1 d . U . A -2
H3B H 0.7286 0.8127 0.4457 0.039 Uiso 0.5 1 calc R . . A -2
C2B C 0.6875(19) 0.730(2) 0.4095(15) 0.026(8) Uani 0.5 1 d . U . A -2
H2B H 0.6593 0.7261 0.4444 0.031 Uiso 0.5 1 calc R . . A -2
N8B N 0.8093(11) 0.8819(11) 0.4019(14) 0.049(6) Uani 0.5 1 d . U . A -2
N12B N 0.8571(12) 0.8323(12) 0.3124(16) 0.065(7) Uani 0.5 1 d . U . A -2
N9B N 0.8520(11) 0.9250(11) 0.3997(14) 0.052(6) Uani 0.5 1 d . U . A -2
N11B N 0.8997(12) 0.8767(12) 0.3103(16) 0.064(7) Uani 0.5 1 d . U . A -2
C7A C 0.4144(5) 0.8305(5) 0.4039(6) 0.037(3) Uani 1 1 d . . . . .
C3C C 0.5072(5) 0.4510(5) 0.4152(7) 0.040(3) Uani 1 1 d . . . . .
H3C H 0.5125 0.4161 0.4425 0.048 Uiso 1 1 calc R . . . .
C10A C 0.3297(5) 0.9133(5) 0.4055(7) 0.040(3) Uani 1 1 d . . . . .
C2E C 0.1366(7) 1.1253(7) 0.2247(10) 0.056(4) Uani 1 1 d . . . . .
C8C C 0.3252(5) 0.3252(5) 0.3750 0.034(4) Uani 1 2 d S T P . .
C3A C 0.4524(5) 0.7253(5) 0.4283(6) 0.034(3) Uani 1 1 d . . . . .
H3A H 0.4173 0.7177 0.4547 0.041 Uiso 1 1 calc R . . . .
C10C C 0.2799(5) 0.2281(5) 0.4176(6) 0.039(3) Uani 1 1 d . . . . .
H10C H 0.3135 0.2248 0.4469 0.046 Uiso 1 1 calc R . . . .
C14A C 0.2315(6) 0.9598(6) 0.4427(7) 0.051(4) Uani 1 1 d . . . . .
H14A H 0.2292 0.9305 0.4769 0.061 Uiso 1 1 calc R . . . .
C15A C 0.1867(6) 1.0041(6) 0.4356(8) 0.055(4) Uani 1 1 d . . . . .
H15A H 0.1548 1.0063 0.4671 0.066 Uiso 1 1 calc R . . . .
C17A C 0.2324(6) 1.0417(6) 0.3427(7) 0.046(3) Uani 1 1 d . . . . .
H17A H 0.2324 1.0690 0.3067 0.055 Uiso 1 1 calc R . . . .
C13A C 0.2798(5) 0.9588(5) 0.3990(7) 0.043(3) Uani 1 1 d . . . . .
C11C C 0.2340(5) 0.1840(5) 0.4176(7) 0.039(3) Uani 1 1 d . . . . .
H11C H 0.2359 0.1512 0.4481 0.046 Uiso 1 1 calc R . . . .
C18A C 0.2799(5) 1.0000(6) 0.3492(7) 0.046(4) Uani 1 1 d . . . . .
H18A H 0.3128 1.0002 0.3188 0.055 Uiso 1 1 calc R . . . .
C2D C 0.5932(6) 0.6439(6) 0.2289(8) 0.047(4) Uani 1 1 d . . . . .
C9C C 0.2767(5) 0.2767(5) 0.3750 0.035(4) Uani 1 2 d S T P . .
C4A C 0.4602(5) 0.7813(5) 0.3986(6) 0.034(3) Uani 1 1 d . . . . .
C5C C 0.4076(5) 0.4076(5) 0.3750 0.038(4) Uani 1 2 d S T P . .
C2A C 0.4965(5) 0.6799(5) 0.4193(6) 0.035(3) Uani 1 1 d . . . . .
H2A H 0.4909 0.6415 0.4405 0.042 Uiso 1 1 calc R . . . .
C6A C 0.5523(5) 0.7412(5) 0.3527(8) 0.049(4) Uani 1 1 d . . . . .
H6A H 0.5872 0.7469 0.3256 0.059 Uiso 1 1 calc R . . . .
C2C C 0.5508(5) 0.4976(5) 0.4150(7) 0.041(3) Uani 1 1 d . . . . .
H2C H 0.5847 0.4949 0.4439 0.049 Uiso 1 1 calc R . . A .
C5A C 0.5113(5) 0.7895(5) 0.3584(8) 0.048(4) Uani 1 1 d . . . . .
H5A H 0.5177 0.8270 0.3356 0.058 Uiso 1 1 calc R . . . .
C4C C 0.4554(5) 0.4554(5) 0.3750 0.039(4) Uani 1 2 d S T P . .
C7B C 0.8159(13) 0.8344(12) 0.3583(16) 0.055(7) Uani 0.5 1 d . U . A -2
C10B C 0.8973(11) 0.9203(11) 0.3570(16) 0.051(7) Uani 0.5 1 d . U . A -2
C13B C 0.9468(8) 0.9651(7) 0.3569(6) 0.047(7) Uani 0.5 1 d . U . A -2
C18B C 0.9991(12) 0.9584(11) 0.3211(11) 0.055(7) Uani 0.5 1 d . U . A -2
H18B H 1.0027 0.9237 0.2932 0.066 Uiso 0.5 1 calc R . . A -2
C17B C 1.0461(12) 0.9989(11) 0.3238(10) 0.042(7) Uani 0.5 1 d . U . A -2
H17B H 1.0814 0.9917 0.2976 0.051 Uiso 0.5 1 calc R . . A -2
N16B N 1.0447(10) 1.0482(9) 0.3612(8) 0.022(5) Uani 0.5 1 d . U . A -2
C15B C 0.9923(9) 1.0568(7) 0.3985(6) 0.030(6) Uani 0.5 1 d . U . A -2
H15B H 0.9898 1.0918 0.4260 0.035 Uiso 0.5 1 calc R . . A -2
C14B C 0.9438(7) 1.0162(6) 0.3967(5) 0.037(6) Uani 0.5 1 d . U . A -2
H14B H 0.9084 1.0232 0.4228 0.044 Uiso 0.5 1 calc R . . A -2
C8H C 0.4463(17) 0.8999(17) 0.1953(19) 0.224(16) Uani 1 1 d D U . . .
H8HD H 0.4853 0.8935 0.2181 0.336 Uiso 0.47(4) 1 calc R . . B 2
H8HE H 0.4170 0.9202 0.2245 0.336 Uiso 0.47(4) 1 calc R . . B 2
H8HF H 0.4531 0.9257 0.1569 0.336 Uiso 0.47(4) 1 calc R . . B 2
H8HA H 0.4465 0.9294 0.2313 0.336 Uiso 0.53(4) 1 calc R . . B 1
H8HB H 0.4539 0.9216 0.1543 0.336 Uiso 0.53(4) 1 calc R . . B 1
H8HC H 0.4785 0.8691 0.2023 0.336 Uiso 0.53(4) 1 calc R . . B 1
C1H C 0.3745(14) 0.8109(10) 0.2321(15) 0.088(13) Uani 0.53(4) 1 d D U . B 1
C2H C 0.3265(13) 0.7980(14) 0.2746(16) 0.095(13) Uani 0.53(4) 1 d G U . B 1
H2H H 0.2954 0.8277 0.2822 0.114 Uiso 0.53(4) 1 calc R . . B 1
C3H C 0.3241(17) 0.7415(17) 0.3061(18) 0.131(18) Uani 0.53(4) 1 d G U . B 1
H3H H 0.2913 0.7326 0.3352 0.157 Uiso 0.53(4) 1 calc R . . B 1
C4H C 0.3697(19) 0.6979(13) 0.2950(19) 0.126(17) Uani 0.53(4) 1 d G U . B 1
H4H H 0.3680 0.6593 0.3165 0.151 Uiso 0.53(4) 1 calc R . . B 1
C5H C 0.4176(15) 0.7108(10) 0.2525(17) 0.089(13) Uani 0.53(4) 1 d G U . B 1
H5H H 0.4487 0.6811 0.2449 0.107 Uiso 0.53(4) 1 calc R . . B 1
C6H C 0.4200(13) 0.7673(12) 0.2210(15) 0.078(11) Uani 0.53(4) 1 d G U . B 1
H6H H 0.4528 0.7762 0.1919 0.093 Uiso 0.53(4) 1 calc R . . B 1
C7H C 0.3837(19) 0.8680(19) 0.192(3) 0.134(17) Uani 0.53(4) 1 d D U . B 1
H7HA H 0.3521 0.8983 0.2055 0.161 Uiso 0.53(4) 1 calc R . . B 1
H7HB H 0.3756 0.8575 0.1461 0.161 Uiso 0.53(4) 1 calc R . . B 1
C2I C 0.329(2) 0.829(2) 0.248(3) 0.158(18) Uani 0.47(4) 1 d D U . B 2
H2I H 0.3170 0.8687 0.2352 0.189 Uiso 0.47(4) 1 calc R . . B 2
C3I C 0.294(2) 0.796(3) 0.293(3) 0.161(19) Uani 0.47(4) 1 d G U . B 2
H3I H 0.2578 0.8138 0.3104 0.193 Uiso 0.47(4) 1 calc R . . B 2
C4I C 0.312(3) 0.738(3) 0.312(3) 0.170(19) Uani 0.47(4) 1 d G U . B 2
H4I H 0.2882 0.7154 0.3429 0.204 Uiso 0.47(4) 1 calc R . . B 2
C5I C 0.365(3) 0.712(2) 0.287(3) 0.158(19) Uani 0.47(4) 1 d G U . B 2
H5I H 0.3778 0.6717 0.3002 0.190 Uiso 0.47(4) 1 calc R . . B 2
C6I C 0.401(2) 0.744(2) 0.242(3) 0.150(18) Uani 0.47(4) 1 d DG U . B 2
H6I H 0.4371 0.7266 0.2249 0.180 Uiso 0.47(4) 1 calc R . . B 2
C1I C 0.383(2) 0.803(2) 0.223(3) 0.158(18) Uani 0.47(4) 1 d DG U . B 2
C7I C 0.420(3) 0.838(2) 0.174(3) 0.18(2) Uani 0.47(4) 1 d D U . B 2
H7IA H 0.3942 0.8443 0.1350 0.219 Uiso 0.47(4) 1 calc R . . B 2
H7IB H 0.4549 0.8111 0.1605 0.219 Uiso 0.47(4) 1 calc R . . B 2
C8F C 0.619(2) 0.873(3) 0.244(3) 0.147(17) Uani 0.5 1 d . U . C -1
H8FA H 0.6327 0.8944 0.2051 0.221 Uiso 0.5 1 calc R U . C -1
H8FB H 0.5939 0.9017 0.2708 0.221 Uiso 0.5 1 calc R U . C -1
H8FC H 0.5935 0.8377 0.2323 0.221 Uiso 0.5 1 calc R U . C -1
C7F C 0.667(2) 0.855(3) 0.279(3) 0.161(15) Uani 0.5 1 d D U . C -1
H7FA H 0.6803 0.8151 0.2599 0.193 Uiso 0.5 1 calc R U . C -1
H7FB H 0.6522 0.8461 0.3233 0.193 Uiso 0.5 1 calc R U . C -1
C1F C 0.7234(16) 0.8957(18) 0.284(2) 0.158(12) Uani 0.5 1 d D U . C -1
C2F C 0.770(2) 0.8963(17) 0.2379(18) 0.150(13) Uani 0.5 1 d G U . C -1
H2F H 0.7668 0.8709 0.2004 0.180 Uiso 0.5 1 calc R U . C -1
C3F C 0.8208(16) 0.934(2) 0.2463(19) 0.155(13) Uani 0.5 1 d G U . C -1
H3F H 0.8525 0.9345 0.2146 0.186 Uiso 0.5 1 calc R U . C -1
C4F C 0.8253(17) 0.9711(17) 0.301(2) 0.173(14) Uani 0.5 1 d G U . C -1
H4F H 0.8601 0.9969 0.3070 0.207 Uiso 0.5 1 calc R U . C -1
C5F C 0.779(2) 0.9705(18) 0.3476(18) 0.177(15) Uani 0.5 1 d G U . C -1
H5F H 0.7819 0.9958 0.3851 0.213 Uiso 0.5 1 calc R U . C -1
C6F C 0.7279(18) 0.933(2) 0.339(2) 0.175(14) Uani 0.5 1 d G U . C -1
H6F H 0.6961 0.9323 0.3709 0.210 Uiso 0.5 1 calc R U . C -1
C6G C 0.5682(12) 1.1281(15) 0.5253(15) 0.132(11) Uani 0.5 1 d . U . D -1
H6G H 0.5353 1.1254 0.5556 0.158 Uiso 0.5 1 calc R . . D -1
C5G C 0.6138(15) 1.0834(12) 0.5246(15) 0.131(11) Uani 0.5 1 d G U . D -1
H5G H 0.6122 1.0501 0.5544 0.157 Uiso 0.5 1 calc R . . D -1
C4G C 0.6619(12) 1.0875(11) 0.4803(16) 0.104(10) Uani 0.5 1 d G U . D -1
H4G H 0.6931 1.0569 0.4798 0.125 Uiso 0.5 1 calc R . . D -1
C3G C 0.6644(11) 1.1363(13) 0.4367(13) 0.099(10) Uani 0.5 1 d G U . D -1
H3G H 0.6972 1.1390 0.4064 0.119 Uiso 0.5 1 calc R . . D -1
C2G C 0.6188(14) 1.1810(11) 0.4374(14) 0.107(10) Uani 0.5 1 d G U . D -1
H2G H 0.6204 1.2143 0.4076 0.128 Uiso 0.5 1 calc R . . D -1
C1G C 0.5707(12) 1.1769(12) 0.4817(16) 0.114(10) Uani 0.5 1 d DG U . D -1
C7G C 0.5263(19) 1.2307(17) 0.484(3) 0.115(13) Uani 0.5 1 d D U . D -1
H7GA H 0.5485 1.2698 0.4915 0.139 Uiso 0.5 1 calc R . . D -1
H7GB H 0.5022 1.2338 0.4436 0.139 Uiso 0.5 1 calc R . . D -1
C8G C 0.486(3) 1.216(3) 0.541(3) 0.17(2) Uani 0.5 1 d D U . D -1
H8GA H 0.4674 1.1749 0.5348 0.254 Uiso 0.5 1 calc R . . D -1
H8GB H 0.4527 1.2464 0.5441 0.254 Uiso 0.5 1 calc R . . D -1
H8GC H 0.5098 1.2160 0.5812 0.254 Uiso 0.5 1 calc R . . D -1


_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 N1C 2.152(13) . ?
Co1 N1A 2.180(9) . ?
Co1 N1A 2.180(9) 6 ?
Co1 N1D 2.076(13) 6 ?
Co1 N1D 2.076(13) . ?
Co1 N1B 2.187(15) . ?
Co2 N16A 2.194(9) . ?
Co2 N16A 2.194(9) 6_465 ?
Co2 N12C 2.168(13) 1_565 ?
Co2 N1E 2.090(15) . ?
Co2 N1E 2.090(15) 6_465 ?
S3D C2D 1.635(19) . ?
S3E C2E 1.65(2) . ?
N1C C2C 1.346(14) . ?
N1C C2C 1.346(14) 6 ?
N6C N7C 1.317(13) . ?
N6C C5C 1.347(13) . ?
N1A C2A 1.329(15) . ?
N1A C6A 1.326(16) . ?
N9A N8A 1.334(12) . ?
N9A C10A 1.339(15) . ?
N12A N11A 1.332(12) . ?
N12A C7A 1.334(16) . ?
N7C C8C 1.332(12) . ?
N16A C15A 1.351(17) . ?
N16A C17A 1.336(16) . ?
N11A C10A 1.339(15) . ?
N12C Co2 2.168(13) 1_545 ?
N12C C11C 1.357(13) . ?
N12C C11C 1.357(13) 6 ?
N1E C2E 1.091(18) . ?
N1D C2D 1.118(17) . ?
N8A C7A 1.344(15) . ?
N1B C6B 1.38(5) . ?
N1B C2B 1.30(5) . ?
C6B H6B 0.9500 . ?
C6B C5B 1.35(5) . ?
C5B H5B 0.9500 . ?
C5B C4B 1.40(5) . ?
C4B C3B 1.37(5) . ?
C4B C7B 1.47(3) . ?
C3B H3B 0.9500 . ?
C3B C2B 1.46(5) . ?
C2B H2B 0.9500 . ?
N8B N9B 1.32(3) . ?
N8B C7B 1.38(4) . ?
N12B N11B 1.34(3) . ?
N12B C7B 1.30(4) . ?
N9B C10B 1.32(3) . ?
N11B C10B 1.35(4) . ?
C7A C4A 1.468(15) . ?
C3C H3C 0.9500 . ?
C3C C2C 1.389(15) . ?
C3C C4C 1.400(15) . ?
C10A C13A 1.474(16) . ?
C8C N7C 1.332(12) 6 ?
C8C C9C 1.49(2) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.373(16) . ?
C3A C2A 1.391(15) . ?
C10C H10C 0.9500 . ?
C10C C11C 1.386(16) . ?
C10C C9C 1.373(14) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.379(17) . ?
C14A C13A 1.382(17) . ?
C15A H15A 0.9500 . ?
C17A H17A 0.9500 . ?
C17A C18A 1.380(16) . ?
C13A C18A 1.360(18) . ?
C11C H11C 0.9500 . ?
C18A H18A 0.9500 . ?
C9C C10C 1.373(14) 6 ?
C4A C5A 1.398(18) . ?
C5C N6C 1.347(13) 6 ?
C5C C4C 1.47(2) . ?
C2A H2A 0.9500 . ?
C6A H6A 0.9500 . ?
C6A C5A 1.381(16) . ?
C2C H2C 0.9500 . ?
C5A H5A 0.9500 . ?
C4C C3C 1.400(15) 6 ?
C10B C13B 1.45(3) . ?
C13B C18B 1.36(3) . ?
C13B C14B 1.381(19) . ?
C18B H18B 0.9500 . ?
C18B C17B 1.35(4) . ?
C17B H17B 0.9500 . ?
C17B N16B 1.32(3) . ?
N16B C15B 1.39(3) . ?
C15B H15B 0.9500 . ?
C15B C14B 1.38(2) . ?
C14B H14B 0.9500 . ?
C8H H8HD 0.9800 . ?
C8H H8HE 0.9800 . ?
C8H H8HF 0.9800 . ?
C8H H8HA 0.9800 . ?
C8H H8HB 0.9800 . ?
C8H H8HC 0.9800 . ?
C8H C7H 1.53(3) . ?
C8H C7I 1.54(3) . ?
C1H C2H 1.3900 . ?
C1H C6H 1.3900 . ?
C1H C7H 1.50(3) . ?
C2H H2H 0.9500 . ?
C2H C3H 1.3900 . ?
C3H H3H 0.9500 . ?
C3H C4H 1.3900 . ?
C4H H4H 0.9500 . ?
C4H C5H 1.3900 . ?
C5H H5H 0.9500 . ?
C5H C6H 1.3900 . ?
C6H H6H 0.9500 . ?
C7H H7HA 0.9900 . ?
C7H H7HB 0.9900 . ?
C2I H2I 0.9500 . ?
C2I C3I 1.3900 . ?
C2I C1I 1.3900 . ?
C3I H3I 0.9500 . ?
C3I C4I 1.3900 . ?
C4I H4I 0.9500 . ?
C4I C5I 1.3900 . ?
C5I H5I 0.9500 . ?
C5I C6I 1.3900 . ?
C6I H6I 0.9500 . ?
C6I C1I 1.3900 . ?
C1I C7I 1.50(2) . ?
C7I H7IA 0.9900 . ?
C7I H7IB 0.9900 . ?
C8F H8FA 0.9800 . ?
C8F H8FB 0.9800 . ?
C8F H8FC 0.9800 . ?
C8F C7F 1.32(6) . ?
C7F H7FA 0.9900 . ?
C7F H7FB 0.9900 . ?
C7F C1F 1.53(3) . ?
C1F C2F 1.3900 . ?
C1F C6F 1.3900 . ?
C2F H2F 0.9500 . ?
C2F C3F 1.3900 . ?
C3F H3F 0.9500 . ?
C3F C4F 1.3900 . ?
C4F H4F 0.9500 . ?
C4F C5F 1.3900 . ?
C5F H5F 0.9500 . ?
C5F C6F 1.3900 . ?
C6F H6F 0.9500 . ?
C6G H6G 0.9500 . ?
C6G C5G 1.3900 . ?
C6G C1G 1.3900 . ?
C5G H5G 0.9500 . ?
C5G C4G 1.3900 . ?
C4G H4G 0.9500 . ?
C4G C3G 1.3900 . ?
C3G H3G 0.9500 . ?
C3G C2G 1.3900 . ?
C2G H2G 0.9500 . ?
C2G C1G 1.3900 . ?
C1G C7G 1.52(3) . ?
C7G H7GA 0.9900 . ?
C7G H7GB 0.9900 . ?
C7G C8G 1.50(3) . ?
C8G H8GA 0.9800 . ?
C8G H8GB 0.9800 . ?
C8G H8GC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1C Co1 N1A 90.4(2) . 6 ?
N1C Co1 N1A 90.4(2) . . ?
N1C Co1 N1B 173.7(7) . . ?
N1A Co1 N1A 179.2(5) 6 . ?
N1A Co1 N1B 90.9(12) 6 . ?
N1A Co1 N1B 88.3(12) . . ?
N1D Co1 N1C 90.0(3) . . ?
N1D Co1 N1C 90.0(3) 6 . ?
N1D Co1 N1A 89.4(4) . . ?
N1D Co1 N1A 89.4(4) 6 6 ?
N1D Co1 N1A 90.6(4) . 6 ?
N1D Co1 N1A 90.6(4) 6 . ?
N1D Co1 N1D 180.0(7) 6 . ?
N1D Co1 N1B 96.2(7) 6 . ?
N1D Co1 N1B 83.8(7) . . ?
N16A Co2 N16A 179.4(5) 6_465 . ?
N12C Co2 N16A 90.3(3) 1_565 . ?
N12C Co2 N16A 90.3(3) 1_565 6_465 ?
N1E Co2 N16A 89.9(4) 6_465 . ?
N1E Co2 N16A 90.1(4) 6_465 6_465 ?
N1E Co2 N16A 89.9(4) . 6_465 ?
N1E Co2 N16A 90.1(4) . . ?
N1E Co2 N12C 88.5(3) . 1_565 ?
N1E Co2 N12C 88.5(3) 6_465 1_565 ?
N1E Co2 N1E 177.0(6) 6_465 . ?
C2C N1C Co1 120.5(7) . . ?
C2C N1C Co1 120.5(7) 6 . ?
C2C N1C C2C 119.0(14) 6 . ?
N7C N6C C5C 117.0(11) . . ?
C2A N1A Co1 121.4(8) . . ?
C6A N1A Co1 121.5(8) . . ?
C6A N1A C2A 117.0(10) . . ?
N8A N9A C10A 117.7(11) . . ?
N11A N12A C7A 117.6(11) . . ?
N6C N7C C8C 117.1(11) . . ?
C15A N16A Co2 122.6(8) . . ?
C17A N16A Co2 119.4(9) . . ?
C17A N16A C15A 118.0(10) . . ?
N12A N11A C10A 118.0(11) . . ?
C11C N12C Co2 120.9(7) . 1_545 ?
C11C N12C Co2 120.9(7) 6 1_545 ?
C11C N12C C11C 118.2(14) 6 . ?
C2E N1E Co2 158.1(11) . . ?
C2D N1D Co1 151.2(10) . . ?
N9A N8A C7A 117.5(10) . . ?
C6B N1B Co1 126(2) . . ?
C2B N1B Co1 117(2) . . ?
C2B N1B C6B 116.8(16) . . ?
N1B C6B H6B 119.1 . . ?
C5B C6B N1B 122(3) . . ?
C5B C6B H6B 119.1 . . ?
C6B C5B H5B 119.8 . . ?
C6B C5B C4B 120(3) . . ?
C4B C5B H5B 119.8 . . ?
C5B C4B C7B 119(3) . . ?
C3B C4B C5B 120.8(18) . . ?
C3B C4B C7B 120(3) . . ?
C4B C3B H3B 123.2 . . ?
C4B C3B C2B 114(3) . . ?
C2B C3B H3B 123.2 . . ?
N1B C2B C3B 126(3) . . ?
N1B C2B H2B 116.8 . . ?
C3B C2B H2B 116.8 . . ?
N9B N8B C7B 116(2) . . ?
C7B N12B N11B 118(2) . . ?
N8B N9B C10B 119(2) . . ?
N12B N11B C10B 117(2) . . ?
N12A C7A N8A 124.1(10) . . ?
N12A C7A C4A 117.6(10) . . ?
N8A C7A C4A 118.2(11) . . ?
C2C C3C H3C 120.1 . . ?
C2C C3C C4C 119.8(12) . . ?
C4C C3C H3C 120.1 . . ?
N9A C10A C13A 120.1(10) . . ?
N11A C10A N9A 124.0(11) . . ?
N11A C10A C13A 115.9(11) . . ?
N1E C2E S3E 177.5(15) . . ?
N7C C8C N7C 126.5(14) 6 . ?
N7C C8C C9C 116.8(7) . . ?
N7C C8C C9C 116.8(7) 6 . ?
C4A C3A H3A 120.5 . . ?
C4A C3A C2A 119.0(11) . . ?
C2A C3A H3A 120.5 . . ?
C11C C10C H10C 120.1 . . ?
C9C C10C H10C 120.1 . . ?
C9C C10C C11C 119.7(12) . . ?
C15A C14A H14A 120.6 . . ?
C15A C14A C13A 118.8(12) . . ?
C13A C14A H14A 120.6 . . ?
N16A C15A C14A 122.5(12) . . ?
N16A C15A H15A 118.7 . . ?
C14A C15A H15A 118.7 . . ?
N16A C17A H17A 119.1 . . ?
N16A C17A C18A 121.8(13) . . ?
C18A C17A H17A 119.1 . . ?
C14A C13A C10A 120.8(11) . . ?
C18A C13A C10A 120.6(11) . . ?
C18A C13A C14A 118.6(11) . . ?
N12C C11C C10C 121.6(12) . . ?
N12C C11C H11C 119.2 . . ?
C10C C11C H11C 119.2 . . ?
C17A C18A H18A 119.8 . . ?
C13A C18A C17A 120.3(12) . . ?
C13A C18A H18A 119.8 . . ?
N1D C2D S3D 177.2(12) . . ?
C10C C9C C8C 120.5(7) . . ?
C10C C9C C8C 120.5(7) 6 . ?
C10C C9C C10C 119.0(15) . 6 ?
C3A C4A C7A 122.0(11) . . ?
C3A C4A C5A 118.4(10) . . ?
C5A C4A C7A 119.4(11) . . ?
N6C C5C N6C 125.4(14) 6 . ?
N6C C5C C4C 117.3(7) . . ?
N6C C5C C4C 117.3(7) 6 . ?
N1A C2A C3A 123.3(11) . . ?
N1A C2A H2A 118.3 . . ?
C3A C2A H2A 118.3 . . ?
N1A C6A H6A 117.8 . . ?
N1A C6A C5A 124.4(12) . . ?
C5A C6A H6A 117.8 . . ?
N1C C2C C3C 122.0(12) . . ?
N1C C2C H2C 119.0 . . ?
C3C C2C H2C 119.0 . . ?
C4A C5A H5A 121.1 . . ?
C6A C5A C4A 117.8(12) . . ?
C6A C5A H5A 121.1 . . ?
C3C C4C C3C 117.3(15) 6 . ?
C3C C4C C5C 121.4(7) . . ?
C3C C4C C5C 121.4(7) 6 . ?
N8B C7B C4B 117(3) . . ?
N12B C7B C4B 118(3) . . ?
N12B C7B N8B 125(2) . . ?
N9B C10B N11B 124(2) . . ?
N9B C10B C13B 120(2) . . ?
N11B C10B C13B 116(2) . . ?
C18B C13B C10B 123.2(19) . . ?
C18B C13B C14B 116.5(16) . . ?
C14B C13B C10B 120.2(18) . . ?
C13B C18B H18B 118.7 . . ?
C17B C18B C13B 123(2) . . ?
C17B C18B H18B 118.7 . . ?
C18B C17B H17B 118.8 . . ?
N16B C17B C18B 122(3) . . ?
N16B C17B H17B 118.8 . . ?
C17B N16B C15B 116.7(16) . . ?
N16B C15B H15B 119.0 . . ?
C14B C15B N16B 122.0(14) . . ?
C14B C15B H15B 119.0 . . ?
C13B C14B H14B 120.2 . . ?
C15B C14B C13B 119.6(14) . . ?
C15B C14B H14B 120.2 . . ?
H8HD C8H H8HE 109.5 . . ?
H8HD C8H H8HF 109.5 . . ?
H8HE C8H H8HF 109.5 . . ?
H8HA C8H H8HB 109.5 . . ?
H8HA C8H H8HC 109.5 . . ?
H8HB C8H H8HC 109.5 . . ?
C7H C8H H8HA 109.5 . . ?
C7H C8H H8HB 109.5 . . ?
C7H C8H H8HC 109.5 . . ?
C7I C8H H8HD 109.5 . . ?
C7I C8H H8HE 109.5 . . ?
C7I C8H H8HF 109.5 . . ?
C2H C1H C6H 120.0 . . ?
C2H C1H C7H 128(3) . . ?
C6H C1H C7H 112(3) . . ?
C1H C2H H2H 120.0 . . ?
C1H C2H C3H 120.0 . . ?
C3H C2H H2H 120.0 . . ?
C2H C3H H3H 120.0 . . ?
C4H C3H C2H 120.0 . . ?
C4H C3H H3H 120.0 . . ?
C3H C4H H4H 120.0 . . ?
C3H C4H C5H 120.0 . . ?
C5H C4H H4H 120.0 . . ?
C4H C5H H5H 120.0 . . ?
C6H C5H C4H 120.0 . . ?
C6H C5H H5H 120.0 . . ?
C1H C6H H6H 120.0 . . ?
C5H C6H C1H 120.0 . . ?
C5H C6H H6H 120.0 . . ?
C8H C7H H7HA 107.8 . . ?
C8H C7H H7HB 107.8 . . ?
C1H C7H C8H 118(3) . . ?
C1H C7H H7HA 107.8 . . ?
C1H C7H H7HB 107.8 . . ?
H7HA C7H H7HB 107.1 . . ?
C3I C2I H2I 120.0 . . ?
C3I C2I C1I 120.0 . . ?
C1I C2I H2I 120.0 . . ?
C2I C3I H3I 120.0 . . ?
C4I C3I C2I 120.0 . . ?
C4I C3I H3I 120.0 . . ?
C3I C4I H4I 120.0 . . ?
C3I C4I C5I 120.0 . . ?
C5I C4I H4I 120.0 . . ?
C4I C5I H5I 120.0 . . ?
C6I C5I C4I 120.0 . . ?
C6I C5I H5I 120.0 . . ?
C5I C6I H6I 120.0 . . ?
C5I C6I C1I 120.0 . . ?
C1I C6I H6I 120.0 . . ?
C2I C1I C7I 120(3) . . ?
C6I C1I C2I 120.0 . . ?
C6I C1I C7I 120(3) . . ?
C8H C7I H7IA 108.0 . . ?
C8H C7I H7IB 108.0 . . ?
C1I C7I C8H 117(4) . . ?
C1I C7I H7IA 108.0 . . ?
C1I C7I H7IB 108.0 . . ?
H7IA C7I H7IB 107.3 . . ?
H8FA C8F H8FB 109.5 . . ?
H8FA C8F H8FC 109.5 . . ?
H8FB C8F H8FC 109.5 . . ?
C7F C8F H8FA 109.5 . . ?
C7F C8F H8FB 109.5 . . ?
C7F C8F H8FC 109.5 . . ?
C8F C7F H7FA 107.3 . . ?
C8F C7F H7FB 107.3 . . ?
C8F C7F C1F 120(5) . . ?
H7FA C7F H7FB 106.9 . . ?
C1F C7F H7FA 107.3 . . ?
C1F C7F H7FB 107.3 . . ?
C2F C1F C7F 123(4) . . ?
C2F C1F C6F 120.0 . . ?
C6F C1F C7F 117(4) . . ?
C1F C2F H2F 120.0 . . ?
C1F C2F C3F 120.0 . . ?
C3F C2F H2F 120.0 . . ?
C2F C3F H3F 120.0 . . ?
C4F C3F C2F 120.0 . . ?
C4F C3F H3F 120.0 . . ?
C3F C4F H4F 120.0 . . ?
C3F C4F C5F 120.0 . . ?
C5F C4F H4F 120.0 . . ?
C4F C5F H5F 120.0 . . ?
C6F C5F C4F 120.0 . . ?
C6F C5F H5F 120.0 . . ?
C1F C6F H6F 120.0 . . ?
C5F C6F C1F 120.0 . . ?
C5F C6F H6F 120.0 . . ?
C5G C6G H6G 120.0 . . ?
C5G C6G C1G 120.0 . . ?
C1G C6G H6G 120.0 . . ?
C6G C5G H5G 120.0 . . ?
C4G C5G C6G 120.0 . . ?
C4G C5G H5G 120.0 . . ?
C5G C4G H4G 120.0 . . ?
C3G C4G C5G 120.0 . . ?
C3G C4G H4G 120.0 . . ?
C4G C3G H3G 120.0 . . ?
C4G C3G C2G 120.0 . . ?
C2G C3G H3G 120.0 . . ?
C3G C2G H2G 120.0 . . ?
C1G C2G C3G 120.0 . . ?
C1G C2G H2G 120.0 . . ?
C6G C1G C7G 123(3) . . ?
C2G C1G C6G 120.0 . . ?
C2G C1G C7G 117(3) . . ?
C1G C7G H7GA 111.0 . . ?
C1G C7G H7GB 111.0 . . ?
H7GA C7G H7GB 109.0 . . ?
C8G C7G C1G 104(3) . . ?
C8G C7G H7GA 111.0 . . ?
C8G C7G H7GB 111.0 . . ?
C7G C8G H8GA 109.5 . . ?
C7G C8G H8GB 109.5 . . ?
C7G C8G H8GC 109.5 . . ?
H8GA C8G H8GB 109.5 . . ?
H8GA C8G H8GC 109.5 . . ?
H8GB C8G H8GC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1C C2C C3C -178.5(9) . . . . ?
Co1 N1A C2A C3A 176.2(9) . . . . ?
Co1 N1A C6A C5A -176.1(11) . . . . ?
Co1 N1B C6B C5B -178(3) . . . . ?
Co1 N1B C2B C3B 179(3) . . . . ?
Co2 N16A C15A C14A -179.3(11) . . . . ?
Co2 N16A C17A C18A 176.3(11) . . . . ?
Co2 N12C C11C C10C 179.0(9) 1_545 . . . ?
N6C N7C C8C N7C 1.0(8) . . . 6 ?
N6C N7C C8C C9C -179.0(8) . . . . ?
N6C C5C C4C C3C -178.8(8) 6 . . . ?
N6C C5C C4C C3C 1.2(8) 6 . . 6 ?
N6C C5C C4C C3C -178.8(8) . . . 6 ?
N6C C5C C4C C3C 1.2(8) . . . . ?
N1A C6A C5A C4A 1(2) . . . . ?
N9A N8A C7A N12A 10(2) . . . . ?
N9A N8A C7A C4A -174.2(12) . . . . ?
N9A C10A C13A C14A 13(2) . . . . ?
N9A C10A C13A C18A -166.2(13) . . . . ?
N12A N11A C10A N9A 8(2) . . . . ?
N12A N11A C10A C13A -173.3(13) . . . . ?
N12A C7A C4A C3A -175.6(12) . . . . ?
N12A C7A C4A C5A -0.5(18) . . . . ?
N7C N6C C5C N6C 1.0(8) . . . 6 ?
N7C N6C C5C C4C -179.0(8) . . . . ?
N7C C8C C9C C10C -176.2(8) . . . 6 ?
N7C C8C C9C C10C 3.8(8) 6 . . 6 ?
N7C C8C C9C C10C 3.8(8) . . . . ?
N7C C8C C9C C10C -176.2(8) 6 . . . ?
N16A C17A C18A C13A 3(2) . . . . ?
N11A N12A C7A N8A -9(2) . . . . ?
N11A N12A C7A C4A 175.1(12) . . . . ?
N11A C10A C13A C14A -165.5(13) . . . . ?
N11A C10A C13A C18A 15(2) . . . . ?
N8A N9A C10A N11A -7(2) . . . . ?
N8A N9A C10A C13A 174.3(13) . . . . ?
N8A C7A C4A C3A 8.4(19) . . . . ?
N8A C7A C4A C5A -176.5(12) . . . . ?
N1B C6B C5B C4B 1(5) . . . . ?
C6B N1B C2B C3B 3(6) . . . . ?
C6B C5B C4B C3B -2(5) . . . . ?
C6B C5B C4B C7B -177(3) . . . . ?
C5B C4B C3B C2B 3(4) . . . . ?
C5B C4B C7B N8B 170(3) . . . . ?
C5B C4B C7B N12B -8(5) . . . . ?
C4B C3B C2B N1B -4(5) . . . . ?
C3B C4B C7B N8B -6(4) . . . . ?
C3B C4B C7B N12B 176(3) . . . . ?
C2B N1B C6B C5B -2(6) . . . . ?
N8B N9B C10B N11B 7(4) . . . . ?
N8B N9B C10B C13B -176(3) . . . . ?
N12B N11B C10B N9B -7(4) . . . . ?
N12B N11B C10B C13B 175(3) . . . . ?
N9B N8B C7B C4B 176(3) . . . . ?
N9B N8B C7B N12B -6(4) . . . . ?
N9B C10B C13B C18B 170(2) . . . . ?
N9B C10B C13B C14B -7(3) . . . . ?
N11B N12B C7B C4B -176(3) . . . . ?
N11B N12B C7B N8B 6(5) . . . . ?
N11B C10B C13B C18B -12(3) . . . . ?
N11B C10B C13B C14B 171(2) . . . . ?
C7A N12A N11A C10A 0(2) . . . . ?
C7A C4A C5A C6A -177.5(12) . . . . ?
C10A N9A N8A C7A -1.6(19) . . . . ?
C10A C13A C18A C17A 178.8(13) . . . . ?
C3A C4A C5A C6A -2.3(19) . . . . ?
C14A C13A C18A C17A 0(2) . . . . ?
C15A N16A C17A C18A -2(2) . . . . ?
C15A C14A C13A C10A 178.3(14) . . . . ?
C15A C14A C13A C18A -3(2) . . . . ?
C17A N16A C15A C14A -1(2) . . . . ?
C13A C14A C15A N16A 4(2) . . . . ?
C11C N12C C11C C10C -1.0(9) 6 . . . ?
C11C C10C C9C C8C 179.1(8) . . . . ?
C11C C10C C9C C10C -0.9(8) . . . 6 ?
C9C C10C C11C N12C 2.0(17) . . . . ?
C4A C3A C2A N1A -0.8(19) . . . . ?
C5C N6C N7C C8C -1.9(15) . . . . ?
C2A N1A C6A C5A 1(2) . . . . ?
C2A C3A C4A C7A 177.5(12) . . . . ?
C2A C3A C4A C5A 2.4(18) . . . . ?
C6A N1A C2A C3A -1.0(18) . . . . ?
C2C N1C C2C C3C 1.5(9) 6 . . . ?
C2C C3C C4C C3C 1.4(9) . . . 6 ?
C2C C3C C4C C5C -178.6(9) . . . . ?
C4C C3C C2C N1C -2.9(19) . . . . ?
C7B C4B C3B C2B 178(3) . . . . ?
C7B N8B N9B C10B 0(5) . . . . ?
C7B N12B N11B C10B 1(5) . . . . ?
C10B C13B C18B C17B -176.9(17) . . . . ?
C10B C13B C14B C15B 177.0(16) . . . . ?
C13B C18B C17B N16B 0.00(14) . . . . ?
C18B C13B C14B C15B 0.00(4) . . . . ?
C18B C17B N16B C15B 0.00(13) . . . . ?
C17B N16B C15B C14B 0.00(9) . . . . ?
N16B C15B C14B C13B 0.00(4) . . . . ?
C14B C13B C18B C17B 0.00(10) . . . . ?
C1H C2H C3H C4H 0.0 . . . . ?
C2H C1H C6H C5H 0.0 . . . . ?
C2H C1H C7H C8H 130(4) . . . . ?
C2H C3H C4H C5H 0.0 . . . . ?
C3H C4H C5H C6H 0.0 . . . . ?
C4H C5H C6H C1H 0.0 . . . . ?
C6H C1H C2H C3H 0.0 . . . . ?
C6H C1H C7H C8H -52(5) . . . . ?
C7H C1H C2H C3H 178(4) . . . . ?
C7H C1H C6H C5H -178(3) . . . . ?
C2I C3I C4I C5I 0.0 . . . . ?
C2I C1I C7I C8H 60(7) . . . . ?
C3I C2I C1I C6I 0.0 . . . . ?
C3I C2I C1I C7I 179(6) . . . . ?
C3I C4I C5I C6I 0.0 . . . . ?
C4I C5I C6I C1I 0.0 . . . . ?
C5I C6I C1I C2I 0.0 . . . . ?
C5I C6I C1I C7I -179(6) . . . . ?
C6I C1I C7I C8H -121(5) . . . . ?
C1I C2I C3I C4I 0.0 . . . . ?
C8F C7F C1F C2F -85(7) . . . . ?
C8F C7F C1F C6F 96(6) . . . . ?
C7F C1F C2F C3F -179(4) . . . . ?
C7F C1F C6F C5F 179(4) . . . . ?
C1F C2F C3F C4F 0.0 . . . . ?
C2F C1F C6F C5F 0.0 . . . . ?
C2F C3F C4F C5F 0.0 . . . . ?
C3F C4F C5F C6F 0.0 . . . . ?
C4F C5F C6F C1F 0.0 . . . . ?
C6F C1F C2F C3F 0.0 . . . . ?
C6G C5G C4G C3G 0.0 . . . . ?
C6G C1G C7G C8G 0(5) . . . . ?
C5G C6G C1G C2G 0.0 . . . . ?
C5G C6G C1G C7G -173(3) . . . . ?
C5G C4G C3G C2G 0.0 . . . . ?
C4G C3G C2G C1G 0.0 . . . . ?
C3G C2G C1G C6G 0.0 . . . . ?
C3G C2G C1G C7G 174(3) . . . . ?
C2G C1G C7G C8G -174(3) . . . . ?
C1G C6G C5G C4G 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.93(2)
2 0.07(2)

####################################################################### 
# 
# 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_sql-3-Co-NCS
_database_code_depnum_ccdc_archive 'CCDC 2006768'
loop_
_audit_author_name
_audit_author_address
'Ewa Patyk Kazmierczak'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2020-05-30 deposited with the CCDC.	2020-06-16 downloaded from the CCDC.
;
_audit_creation_date             2018-08-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2014/7
# start Validation Reply Form
_vrf_THETM01_sql-3-Co-NCS        
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: 'Resolution limited by diffracting 
properties of the sample crystal '
;
# end Validation Reply Form
_chemical_name_common            sql-3-Co-NCS
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H16 Co1 N14 S2'
_chemical_formula_sum            'C26 H16 Co N14 S2'
_chemical_formula_weight         647.58
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c e'
_space_group_name_Hall           '-C 2bc 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   20.8810(11)
_cell_length_b                   14.7201(9)
_cell_length_c                   8.7578(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2691.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1541
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      61.18
_cell_measurement_theta_min      4.23
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.852
_exptl_absorpt_correction_T_max  0.334
_exptl_absorpt_correction_T_min  0.262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1458 before and 0.0519 after correction. The Ratio of minimum to maximum transmission is 0.0788. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1316
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0835
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5637
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        61.198
_diffrn_reflns_theta_max         61.198
_diffrn_reflns_theta_min         4.234
_diffrn_ambient_temperature      300.13
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                769
_reflns_number_total             1045
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         1045
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0519
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0694P)²+7.3125P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1458
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2B(H2B), C3B(H3B), C5B(H5B), C6B(H6B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1A Co 0.5000 0.5000 0.0000 0.0297(4) Uani 1 4 d S T P . .
N1B N 0.57764(17) 0.5705(3) 0.1244(4) 0.0365(9) Uani 1 1 d . . . . .
N1C N 0.5000 0.3999(4) 0.1664(7) 0.0407(14) Uani 1 2 d S T P . .
C2B C 0.5803(2) 0.6611(3) 0.1291(5) 0.0394(12) Uani 1 1 d . . . . .
H2B H 0.5530 0.6942 0.0662 0.047 Uiso 1 1 calc R . . . .
C2C C 0.5000 0.3867(4) 0.2961(9) 0.0400(16) Uani 1 2 d S T P . .
C3B C 0.6220(2) 0.7077(3) 0.2237(6) 0.0454(13) Uani 1 1 d . . . . .
H3B H 0.6214 0.7709 0.2267 0.055 Uiso 1 1 calc R . . . .
S3C S 0.5000 0.36866(16) 0.4804(2) 0.0730(8) Uani 1 2 d S T P . .
C4B C 0.6646(2) 0.6599(3) 0.3138(5) 0.0375(12) Uani 1 1 d . . . . .
C5B C 0.6641(2) 0.5658(3) 0.3047(5) 0.0428(12) Uani 1 1 d . . . . .
H5B H 0.6928 0.5311 0.3614 0.051 Uiso 1 1 calc R . . . .
C6B C 0.6200(2) 0.5249(3) 0.2097(6) 0.0440(13) Uani 1 1 d . . . . .
H6B H 0.6198 0.4618 0.2046 0.053 Uiso 1 1 calc R . . . .
C7B C 0.7100(2) 0.7077(4) 0.4158(5) 0.0417(13) Uani 1 1 d . . . . .
N8B N 0.7451(2) 0.6579(3) 0.5121(5) 0.0467(11) Uani 1 1 d . . . . .
N9B N 0.7865(2) 0.7010(3) 0.5988(5) 0.0473(11) 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
Co1A N1B 2.211(4) 9_665 ?
Co1A N1B 2.211(4) 4_565 ?
Co1A N1B 2.211(4) 12_655 ?
Co1A N1B 2.211(4) . ?
Co1A N1C 2.073(6) 9_665 ?
Co1A N1C 2.073(6) . ?
N1B C2B 1.336(6) . ?
N1B C6B 1.339(6) . ?
N1C C2C 1.152(8) . ?
C2B H2B 0.9300 . ?
C2B C3B 1.385(6) . ?
C2C S3C 1.635(8) . ?
C3B H3B 0.9300 . ?
C3B C4B 1.382(7) . ?
C4B C5B 1.387(7) . ?
C4B C7B 1.481(6) . ?
C5B H5B 0.9300 . ?
C5B C6B 1.379(6) . ?
C6B H6B 0.9300 . ?
C7B N8B 1.336(6) . ?
C7B N9B 1.351(6) 13_666 ?
N8B N9B 1.314(5) . ?
N9B C7B 1.351(6) 13_666 ?

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
N1B Co1A N1B 85.72(19) 9_665 12_655 ?
N1B Co1A N1B 85.72(19) 4_565 . ?
N1B Co1A N1B 94.28(19) 12_655 . ?
N1B Co1A N1B 94.28(19) 9_665 4_565 ?
N1B Co1A N1B 180.0 9_665 . ?
N1B Co1A N1B 180.0 12_655 4_565 ?
N1C Co1A N1B 89.26(14) 9_665 4_565 ?
N1C Co1A N1B 89.25(14) . . ?
N1C Co1A N1B 89.25(14) . 12_655 ?
N1C Co1A N1B 90.75(14) . 4_565 ?
N1C Co1A N1B 90.74(14) 9_665 12_655 ?
N1C Co1A N1B 89.26(14) 9_665 9_665 ?
N1C Co1A N1B 90.75(14) 9_665 . ?
N1C Co1A N1B 90.75(14) . 9_665 ?
N1C Co1A N1C 180.0 9_665 . ?
C2B N1B Co1A 120.9(3) . . ?
C2B N1B C6B 117.1(4) . . ?
C6B N1B Co1A 121.7(3) . . ?
C2C N1C Co1A 144.4(5) . . ?
N1B C2B H2B 118.7 . . ?
N1B C2B C3B 122.7(5) . . ?
C3B C2B H2B 118.7 . . ?
N1C C2C S3C 179.6(7) . . ?
C2B C3B H3B 120.2 . . ?
C4B C3B C2B 119.6(4) . . ?
C4B C3B H3B 120.2 . . ?
C3B C4B C5B 118.1(4) . . ?
C3B C4B C7B 120.9(4) . . ?
C5B C4B C7B 121.0(5) . . ?
C4B C5B H5B 120.8 . . ?
C6B C5B C4B 118.4(5) . . ?
C6B C5B H5B 120.8 . . ?
N1B C6B C5B 124.0(5) . . ?
N1B C6B H6B 118.0 . . ?
C5B C6B H6B 118.0 . . ?
N8B C7B C4B 118.1(4) . . ?
N8B C7B N9B 125.2(4) . 13_666 ?
N9B C7B C4B 116.7(5) 13_666 . ?
N9B N8B C7B 117.4(4) . . ?
N8B N9B C7B 117.4(4) . 13_666 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sql-1_3-Co-NCS_2PX
_database_code_depnum_ccdc_archive 'CCDC 1916016'
loop_
_audit_author_name
_audit_author_address
'Ewa Patyk-Kazmierczak'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2019-05-14 deposited with the CCDC.	2020-06-16 downloaded from the CCDC.
;
_audit_creation_date             2018-08-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2014/7
# start Validation Reply Form
_vrf_THETM01_sql-1_3-Co-NCS_2PX  
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: 'Resolution limited by diffraction properties of the sample crystal.'
;
# end Validation Reply Form
_chemical_name_common            sql-1,3-Co-NCS.2PX
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H16 Co1 N10 S2, 2(C8 H10)'
_chemical_formula_sum            'C40 H36 Co N10 S2'
_chemical_formula_weight         779.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.8225(12)
_cell_length_b                   11.4779(5)
_cell_length_c                   14.3010(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.423(3)
_cell_angle_gamma                90
_cell_volume                     4007.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3753
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      59.41
_cell_measurement_theta_min      3.62
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.660
_exptl_absorpt_correction_T_max  0.590
_exptl_absorpt_correction_T_min  0.466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             1620
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0963
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26213
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        61.243
_diffrn_reflns_theta_max         61.243
_diffrn_reflns_theta_min         3.621
_diffrn_ambient_temperature      301.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2315
_reflns_number_total             3090
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3090
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0562
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0727P)²+4.9930P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1458
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2B(H2B), C2C(H2C), C3B(H3B), C3C(H3C), C5B(H5B), C6B(H6B), C6C(H6C),
 C7C(H7C), C3E(H3E), C4E(H4E), C6E(H6E), C7E(H7E)
2.b Idealised Me refined as rotating group:
 C1E(H1EA,H1EB,H1EC), C8E(H8EA,H8EB,H8EC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1A Co 0.5000 0.76461(6) 0.2500 0.0332(3) Uani 1 2 d S T P . .
N1B N 0.43019(12) 0.7637(2) 0.3214(2) 0.0389(7) Uani 1 1 d . . . . .
N1C N 0.5000 0.5728(4) 0.2500 0.0407(11) Uani 1 2 d S T P . .
N1D N 0.44921(13) 0.7646(3) 0.1190(3) 0.0447(8) Uani 1 1 d . . . . .
C2B C 0.38931(16) 0.6882(3) 0.2961(3) 0.0470(10) Uani 1 1 d . . . . .
H2B H 0.3916 0.6372 0.2465 0.056 Uiso 1 1 calc R . . . .
C2C C 0.49394(18) 0.5108(3) 0.1703(3) 0.0547(11) Uani 1 1 d . . . . .
H2C H 0.4896 0.5512 0.1130 0.066 Uiso 1 1 calc R . . . .
C2D C 0.43096(17) 0.7895(3) 0.0417(3) 0.0465(10) Uani 1 1 d . . . . .
C3B C 0.34413(16) 0.6811(3) 0.3387(3) 0.0452(10) Uani 1 1 d . . . . .
H3B H 0.3170 0.6260 0.3187 0.054 Uiso 1 1 calc R . . . .
C3C C 0.4937(2) 0.3918(3) 0.1667(3) 0.0604(12) Uani 1 1 d . . . . .
H3C H 0.4893 0.3535 0.1084 0.072 Uiso 1 1 calc R . . . .
S3D S 0.40682(8) 0.82727(17) -0.06661(11) 0.1150(7) Uani 1 1 d . . . . .
C4B C 0.33968(15) 0.7572(3) 0.4116(3) 0.0382(9) Uani 1 1 d . . . . .
C4C C 0.5000 0.3289(5) 0.2500 0.0490(15) Uani 1 2 d S T P . .
C5B C 0.38130(15) 0.8373(3) 0.4382(3) 0.0443(10) Uani 1 1 d . . . . .
H5B H 0.3795 0.8902 0.4868 0.053 Uiso 1 1 calc R . . . .
C5C C 0.5000 0.1992(5) 0.2500 0.0477(14) Uani 1 2 d S T P . .
C6B C 0.42548(15) 0.8377(3) 0.3919(3) 0.0444(10) Uani 1 1 d . . . . .
H6B H 0.4532 0.8918 0.4105 0.053 Uiso 1 1 calc R . . . .
C6C C 0.45675(18) 0.1369(3) 0.2010(3) 0.0547(11) Uani 1 1 d . . . . .
H6C H 0.4266 0.1756 0.1668 0.066 Uiso 1 1 calc R . . . .
C7B C 0.29160(15) 0.7536(3) 0.4587(3) 0.0391(9) Uani 1 1 d . . . . .
C7C C 0.45817(17) 0.0178(3) 0.2028(3) 0.0510(11) Uani 1 1 d . . . . .
H7C H 0.4283 -0.0225 0.1692 0.061 Uiso 1 1 calc R . . . .
N8B N 0.25092(13) 0.6816(3) 0.4228(2) 0.0486(9) Uani 1 1 d . . . . .
N8C N 0.5000 -0.0436(4) 0.2500 0.0405(11) Uani 1 2 d S T P . .
N9B N 0.20770(13) 0.6779(3) 0.4653(2) 0.0496(9) Uani 1 1 d . . . . .
C1E C 0.3368(3) 0.4684(7) 0.5538(5) 0.135(3) Uani 1 1 d . . . . .
H1EA H 0.3452 0.3870 0.5614 0.203 Uiso 1 1 calc GR . . . .
H1EB H 0.3702 0.5124 0.5619 0.203 Uiso 1 1 calc GR . . . .
H1EC H 0.3160 0.4821 0.4914 0.203 Uiso 1 1 calc GR . . . .
C2E C 0.3037(3) 0.5059(6) 0.6272(4) 0.0877(18) Uani 1 1 d . . . . .
C3E C 0.2526(3) 0.4592(5) 0.6313(4) 0.0869(17) Uani 1 1 d . . . . .
H3E H 0.2377 0.4044 0.5860 0.104 Uiso 1 1 calc R . . . .
C4E C 0.2237(2) 0.4910(5) 0.6993(5) 0.0853(17) Uani 1 1 d . . . . .
H4E H 0.1898 0.4564 0.7000 0.102 Uiso 1 1 calc R . . . .
C5E C 0.2430(3) 0.5721(5) 0.7663(4) 0.0804(16) Uani 1 1 d . . . . .
C6E C 0.2931(3) 0.6199(5) 0.7636(4) 0.0881(17) Uani 1 1 d . . . . .
H6E H 0.3072 0.6755 0.8087 0.106 Uiso 1 1 calc R . . . .
C7E C 0.3232(2) 0.5877(5) 0.6956(5) 0.0891(18) Uani 1 1 d . . . . .
H7E H 0.3573 0.6218 0.6959 0.107 Uiso 1 1 calc R . . . .
C8E C 0.2097(3) 0.6073(6) 0.8418(5) 0.122(3) Uani 1 1 d . . . . .
H8EA H 0.1731 0.6270 0.8116 0.183 Uiso 1 1 calc GR . . . .
H8EB H 0.2265 0.6734 0.8764 0.183 Uiso 1 1 calc GR . . . .
H8EC H 0.2086 0.5435 0.8848 0.183 Uiso 1 1 calc GR . . . .


_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
Co1A N1B 2.165(3) . ?
Co1A N1B 2.165(3) 2_655 ?
Co1A N1C 2.201(4) . ?
Co1A N1D 2.060(4) . ?
Co1A N1D 2.060(4) 2_655 ?
Co1A N8C 2.201(4) 1_565 ?
N1B C2B 1.334(5) . ?
N1B C6B 1.339(4) . ?
N1C C2C 1.329(4) 2_655 ?
N1C C2C 1.329(4) . ?
N1D C2D 1.152(5) . ?
C2B H2B 0.9300 . ?
C2B C3B 1.372(5) . ?
C2C H2C 0.9300 . ?
C2C C3C 1.368(5) . ?
C2D S3D 1.616(5) . ?
C3B H3B 0.9300 . ?
C3B C4B 1.380(5) . ?
C3C H3C 0.9300 . ?
C3C C4C 1.378(5) . ?
C4B C5B 1.384(5) . ?
C4B C7B 1.474(5) . ?
C4C C3C 1.378(5) 2_655 ?
C4C C5C 1.488(7) . ?
C5B H5B 0.9300 . ?
C5B C6B 1.380(5) . ?
C5C C6C 1.372(5) . ?
C5C C6C 1.372(5) 2_655 ?
C6B H6B 0.9300 . ?
C6C H6C 0.9300 . ?
C6C C7C 1.368(5) . ?
C7B N8B 1.334(5) . ?
C7B N9B 1.338(5) 7_566 ?
C7C H7C 0.9300 . ?
C7C N8C 1.333(4) . ?
N8B N9B 1.327(4) . ?
N8C Co1A 2.201(4) 1_545 ?
N8C C7C 1.333(4) 2_655 ?
N9B C7B 1.338(5) 7_566 ?
C1E H1EA 0.9600 . ?
C1E H1EB 0.9600 . ?
C1E H1EC 0.9600 . ?
C1E C2E 1.507(8) . ?
C2E C3E 1.389(8) . ?
C2E C7E 1.378(8) . ?
C3E H3E 0.9300 . ?
C3E C4E 1.360(8) . ?
C4E H4E 0.9300 . ?
C4E C5E 1.360(8) . ?
C5E C6E 1.366(8) . ?
C5E C8E 1.527(8) . ?
C6E H6E 0.9300 . ?
C6E C7E 1.381(8) . ?
C7E H7E 0.9300 . ?
C8E H8EA 0.9600 . ?
C8E H8EB 0.9600 . ?
C8E H8EC 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
N1B Co1A N1B 179.47(15) 2_655 . ?
N1B Co1A N1C 89.73(8) 2_655 . ?
N1B Co1A N1C 89.73(8) . . ?
N1B Co1A N8C 90.27(8) . 1_565 ?
N1B Co1A N8C 90.27(8) 2_655 1_565 ?
N1D Co1A N1B 88.94(12) 2_655 . ?
N1D Co1A N1B 91.06(12) 2_655 2_655 ?
N1D Co1A N1B 88.94(12) . 2_655 ?
N1D Co1A N1B 91.06(12) . . ?
N1D Co1A N1C 89.99(9) 2_655 . ?
N1D Co1A N1C 89.99(9) . . ?
N1D Co1A N1D 180.0(2) 2_655 . ?
N1D Co1A N8C 90.01(9) . 1_565 ?
N1D Co1A N8C 90.01(9) 2_655 1_565 ?
N8C Co1A N1C 180.0 1_565 . ?
C2B N1B Co1A 120.7(2) . . ?
C2B N1B C6B 116.8(3) . . ?
C6B N1B Co1A 122.6(2) . . ?
C2C N1C Co1A 122.4(2) 2_655 . ?
C2C N1C Co1A 122.4(2) . . ?
C2C N1C C2C 115.3(5) . 2_655 ?
C2D N1D Co1A 160.4(3) . . ?
N1B C2B H2B 117.9 . . ?
N1B C2B C3B 124.2(3) . . ?
C3B C2B H2B 117.9 . . ?
N1C C2C H2C 117.8 . . ?
N1C C2C C3C 124.5(4) . . ?
C3C C2C H2C 117.8 . . ?
N1D C2D S3D 178.3(4) . . ?
C2B C3B H3B 120.6 . . ?
C2B C3B C4B 118.8(4) . . ?
C4B C3B H3B 120.6 . . ?
C2C C3C H3C 120.3 . . ?
C2C C3C C4C 119.5(4) . . ?
C4C C3C H3C 120.3 . . ?
C3B C4B C5B 118.1(3) . . ?
C3B C4B C7B 120.7(3) . . ?
C5B C4B C7B 121.3(3) . . ?
C3C C4C C3C 116.8(5) 2_655 . ?
C3C C4C C5C 121.6(3) . . ?
C3C C4C C5C 121.6(3) 2_655 . ?
C4B C5B H5B 120.4 . . ?
C6B C5B C4B 119.3(3) . . ?
C6B C5B H5B 120.4 . . ?
C6C C5C C4C 121.4(2) . . ?
C6C C5C C4C 121.4(2) 2_655 . ?
C6C C5C C6C 117.2(5) . 2_655 ?
N1B C6B C5B 123.0(3) . . ?
N1B C6B H6B 118.5 . . ?
C5B C6B H6B 118.5 . . ?
C5C C6C H6C 120.1 . . ?
C7C C6C C5C 119.7(4) . . ?
C7C C6C H6C 120.1 . . ?
N8B C7B C4B 117.4(3) . . ?
N8B C7B N9B 125.1(3) . 7_566 ?
N9B C7B C4B 117.5(3) 7_566 . ?
C6C C7C H7C 118.2 . . ?
N8C C7C C6C 123.6(4) . . ?
N8C C7C H7C 118.2 . . ?
N9B N8B C7B 117.5(3) . . ?
C7C N8C Co1A 121.9(2) . 1_545 ?
C7C N8C Co1A 121.9(2) 2_655 1_545 ?
C7C N8C C7C 116.1(5) . 2_655 ?
N8B N9B C7B 117.4(3) . 7_566 ?
H1EA C1E H1EB 109.5 . . ?
H1EA C1E H1EC 109.5 . . ?
H1EB C1E H1EC 109.5 . . ?
C2E C1E H1EA 109.5 . . ?
C2E C1E H1EB 109.5 . . ?
C2E C1E H1EC 109.5 . . ?
C3E C2E C1E 122.4(7) . . ?
C7E C2E C1E 121.5(7) . . ?
C7E C2E C3E 116.1(6) . . ?
C2E C3E H3E 119.0 . . ?
C4E C3E C2E 122.1(6) . . ?
C4E C3E H3E 119.0 . . ?
C3E C4E H4E 119.2 . . ?
C5E C4E C3E 121.6(6) . . ?
C5E C4E H4E 119.2 . . ?
C4E C5E C6E 117.5(6) . . ?
C4E C5E C8E 120.8(6) . . ?
C6E C5E C8E 121.7(7) . . ?
C5E C6E H6E 119.2 . . ?
C5E C6E C7E 121.7(6) . . ?
C7E C6E H6E 119.2 . . ?
C2E C7E C6E 121.1(6) . . ?
C2E C7E H7E 119.5 . . ?
C6E C7E H7E 119.5 . . ?
C5E C8E H8EA 109.5 . . ?
C5E C8E H8EB 109.5 . . ?
C5E C8E H8EC 109.5 . . ?
H8EA C8E H8EB 109.5 . . ?
H8EA C8E H8EC 109.5 . . ?
H8EB C8E H8EC 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
