# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2023

####################################################################### 
# 
# 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_211111bti-xy
_database_code_depnum_ccdc_archive 'CCDC 2205572'
loop_
_audit_author_name
_audit_author_address
'shohei koyama'
;Tohoku university
Japan
;
_audit_update_record             
;
2022-09-06 deposited with the CCDC.	2023-01-16 downloaded from the CCDC.
;
_audit_creation_date             2021-11-12
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H27 N3 O6, C7'
_chemical_formula_sum            'C43 H27 N3 O6'
_chemical_formula_weight         681.67
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNO
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   8.8004(4)
_cell_length_b                   18.9270(6)
_cell_length_c                   11.5824(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.010(4)
_cell_angle_gamma                90
_cell_volume                     1863.40(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10138
_cell_measurement_temperature    300
_cell_measurement_theta_max      31.8770
_cell_measurement_theta_min      3.5650
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.984
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.889
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26955
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.797
_diffrn_reflns_theta_min         3.221
_diffrn_ambient_temperature      300
_diffrn_detector                 'Rigaku HyPix-6000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00 -42.00   0.50   18.00    --    0.00  45.00   0.00   52
  2  ω    -31.00  -5.00   0.50   18.00    --    0.00  45.00   0.00   52
  3  ω     27.00  89.00   0.50   18.00    --    0.00  45.00   0.00  124
  4  ω    -36.00 -10.00   0.50   18.00    --    0.00  45.00  60.00   52
  5  ω    -89.00  68.00   0.50   18.00    --    0.00  45.00  90.00  314
;
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC HyPix-6000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0208877000
_diffrn_orient_matrix_UB_12      -0.0023343000
_diffrn_orient_matrix_UB_13      -0.0550707000
_diffrn_orient_matrix_UB_21      0.0802305000
_diffrn_orient_matrix_UB_22      -0.0039471000
_diffrn_orient_matrix_UB_23      0.0314503000
_diffrn_orient_matrix_UB_31      -0.0098766000
_diffrn_orient_matrix_UB_32      -0.0371699000
_diffrn_orient_matrix_UB_33      -0.0001186000
_diffrn_oxdiff_digest_frames     
;
0170a54f1e6e7bfd61e1205c6268deb7a400025ea60
;
_diffrn_oxdiff_digest_hkl        
;
01fb13bac67c8f64bed41379bcf9e6113ac16d
;
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              micromax007
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4537
_reflns_number_total             5799
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_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       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_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         0.323
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         5799
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0558
_refine_ls_restrained_S_all      1.032
_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)+(0.0942P)²+0.2616P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1585
_refine_ls_wR_factor_ref         0.1709
_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. Others
 Fixed Sof: H10A(0.5) H10B(0.5) H10C(0.5) H13A(0.5) H13B(0.5) H13C(0.5)
 C23(0.5) C22(0.5) C26(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19)
3.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C13(H13A,H13B,H13C), C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,
 H1BC)
;
_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
O1 O 0.08034(13) 0.32767(5) 0.15932(8) 0.0620(3) Uani 1 1 d . . . . .
O2 O 0.38086(14) 0.37041(5) 0.73971(8) 0.0636(3) Uani 1 1 d . . . . .
N1 N 0.39892(17) 0.250000 0.76891(11) 0.0419(3) Uani 1 2 d S T P . .
N2 N 0.16225(13) 0.40471(5) 0.31704(8) 0.0470(2) Uani 1 1 d . . . . .
O3 O 0.25928(16) 0.45112(5) 0.50613(9) 0.0740(4) Uani 1 1 d . . . . .
C3 C 0.47652(19) 0.250000 0.89429(13) 0.0423(3) Uani 1 2 d S T P . .
C1 C 0.23786(14) 0.32377(5) 0.47008(9) 0.0408(2) Uani 1 1 d . . . . .
C2 C 0.13307(14) 0.33834(6) 0.26412(9) 0.0438(2) Uani 1 1 d . . . . .
C20 C 0.29404(13) 0.28703(5) 0.57560(9) 0.0398(2) Uani 1 1 d . . . . .
C4 C 0.36186(14) 0.31156(6) 0.70131(9) 0.0429(2) Uani 1 1 d . . . . .
C5 C 0.13254(15) 0.46815(6) 0.24678(10) 0.0477(3) Uani 1 1 d . . . . .
C6 C 0.18200(13) 0.28648(5) 0.36369(8) 0.0401(2) Uani 1 1 d . . . . .
C7 C 0.22492(16) 0.40135(6) 0.44112(10) 0.0486(3) Uani 1 1 d . . . . .
C8 C 0.3846(2) 0.250000 0.97484(14) 0.0510(4) Uani 1 2 d S T P . .
C9 C 0.6393(2) 0.250000 0.92698(17) 0.0540(4) Uani 1 2 d S T P . .
C10 C 0.2088(3) 0.250000 0.9342(2) 0.0661(5) Uani 1 2 d S T P . .
H10A H 0.174992 0.281218 0.867086 0.099 Uiso 0.5 1 calc GR . . A -1
H10B H 0.166458 0.265763 0.998232 0.099 Uiso 0.5 1 calc GR . . A -1
H10C H 0.172128 0.203019 0.911088 0.099 Uiso 0.5 1 calc GR . . A -1
C11 C -0.01927(19) 0.49401(7) 0.21366(15) 0.0641(4) Uani 1 1 d . . . . .
C12 C 0.25486(19) 0.49797(7) 0.20923(15) 0.0634(4) Uani 1 1 d . . . . .
C13 C 0.7315(3) 0.250000 0.8355(3) 0.0725(6) Uani 1 2 d S T P . .
H13A H 0.697404 0.211536 0.780886 0.109 Uiso 0.5 1 calc GR . . B -1
H13B H 0.841301 0.244626 0.874345 0.109 Uiso 0.5 1 calc GR . . B -1
H13C H 0.715045 0.293838 0.792343 0.109 Uiso 0.5 1 calc GR . . B -1
C14 C 0.2198(3) 0.55623(9) 0.13383(17) 0.0813(5) Uani 1 1 d . . . . .
H14 H 0.299568 0.577850 0.107461 0.098 Uiso 1 1 calc R . . . .
C15 C 0.0714(3) 0.58205(9) 0.09813(15) 0.0857(6) Uani 1 1 d . . . . .
H15 H 0.050000 0.620480 0.046403 0.103 Uiso 1 1 calc R . . . .
C16 C 0.4648(3) 0.250000 1.09600(17) 0.0750(6) Uani 1 2 d S T P . .
H16 H 0.408145 0.250000 1.153515 0.090 Uiso 1 2 calc RS T P . .
C17 C 0.7128(3) 0.250000 1.0483(2) 0.0751(6) Uani 1 2 d S T P . .
H17 H 0.822098 0.250000 1.073975 0.090 Uiso 1 2 calc RS T P . .
C18 C -0.0465(2) 0.55218(9) 0.13739(18) 0.0838(6) Uani 1 1 d . . . . .
H18 H -0.147402 0.570962 0.112836 0.101 Uiso 1 1 calc R . . . .
C19 C 0.6254(4) 0.250000 1.1310(2) 0.0880(8) Uani 1 2 d S T P . .
H19 H 0.676497 0.250000 1.212014 0.106 Uiso 1 2 calc RS T P . .
C1A C -0.1502(3) 0.46033(13) 0.2543(3) 0.1093(8) Uani 1 1 d . . . . .
H1AA H -0.176873 0.415872 0.214299 0.164 Uiso 1 1 calc GR . . . .
H1AB H -0.240494 0.490797 0.235676 0.164 Uiso 1 1 calc GR . . . .
H1AC H -0.117311 0.452696 0.339104 0.164 Uiso 1 1 calc GR . . . .
C1B C 0.4185(2) 0.46857(13) 0.2466(3) 0.1086(9) Uani 1 1 d . . . . .
H1BA H 0.452634 0.466569 0.332306 0.163 Uiso 1 1 calc GR . . . .
H1BB H 0.488250 0.498429 0.217144 0.163 Uiso 1 1 calc GR . . . .
H1BC H 0.419401 0.421878 0.214450 0.163 Uiso 1 1 calc GR . . . .
C1C C 0.8984(4) 0.250000 0.6026(3) 0.1000(11) Uani 1 2 d S T P . .
C1D C 0.6548(4) 0.250000 0.4619(3) 0.1146(14) Uani 1 2 d S T P . .
C21 C 0.7790(10) 0.3630(2) 0.5370(6) 0.206(3) Uani 1 1 d . . . . .
C23 C 0.7791(6) 0.2890(2) 0.5359(4) 0.0877(12) Uani 0.5 1 d . . . C -1
C22 C 0.8994(11) 0.3220(5) 0.6023(7) 0.154(4) Uani 0.5 1 d . . . C .
C26 C 0.6576(11) 0.3212(6) 0.4616(9) 0.175(5) Uani 0.5 1 d . . . C .


_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
O1 C2 1.1991(13) . ?
O2 C4 1.1951(13) . ?
N1 C3 1.4358(18) . ?
N1 C4 1.3945(12) 4_565 ?
N1 C4 1.3945(12) . ?
N2 C2 1.3922(14) . ?
N2 C5 1.4360(13) . ?
N2 C7 1.4011(14) . ?
O3 C7 1.1950(14) . ?
C3 C8 1.384(2) . ?
C3 C9 1.384(3) . ?
C1 C20 1.3815(14) . ?
C1 C6 1.3943(14) . ?
C1 C7 1.5040(14) . ?
C2 C6 1.4905(14) . ?
C20 C20 1.402(2) 4_565 ?
C20 C4 1.4972(14) . ?
C5 C11 1.3806(19) . ?
C5 C12 1.382(2) . ?
C6 C6 1.381(2) 4_565 ?
C8 C10 1.496(3) . ?
C8 C16 1.398(3) . ?
C9 C13 1.492(3) . ?
C9 C17 1.387(3) . ?
C11 C18 1.393(2) . ?
C11 C1A 1.496(3) . ?
C12 C14 1.391(2) . ?
C12 C1B 1.499(3) . ?
C14 C15 1.355(3) . ?
C15 C18 1.359(3) . ?
C16 C19 1.366(4) . ?
C17 C19 1.374(4) . ?
C1C C23 1.350(5) . ?
C1C C22 1.362(10) 4_565 ?
C1C C22 1.362(10) . ?
C1D C23 1.410(5) . ?
C1D C26 1.348(11) 4_565 ?
C1D C26 1.348(11) . ?
C21 C23 1.400(6) . ?
C21 C22 1.372(11) . ?
C21 C26 1.431(12) . ?
C23 C22 1.297(8) . ?
C23 C26 1.333(8) . ?

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
C4 N1 C3 123.28(6) . . ?
C4 N1 C3 123.28(6) 4_565 . ?
C4 N1 C4 113.33(12) . 4_565 ?
C2 N2 C5 121.28(9) . . ?
C2 N2 C7 112.92(9) . . ?
C7 N2 C5 125.79(9) . . ?
C8 C3 N1 118.27(15) . . ?
C9 C3 N1 117.66(15) . . ?
C9 C3 C8 124.07(15) . . ?
C20 C1 C6 119.38(9) . . ?
C20 C1 C7 132.67(9) . . ?
C6 C1 C7 107.94(9) . . ?
O1 C2 N2 125.21(10) . . ?
O1 C2 C6 129.11(10) . . ?
N2 C2 C6 105.67(9) . . ?
C1 C20 C20 120.22(6) . 4_565 ?
C1 C20 C4 131.72(9) . . ?
C20 C20 C4 108.06(6) 4_565 . ?
O2 C4 N1 125.45(10) . . ?
O2 C4 C20 129.28(10) . . ?
N1 C4 C20 105.27(9) . . ?
C11 C5 N2 118.36(12) . . ?
C11 C5 C12 122.98(12) . . ?
C12 C5 N2 118.53(11) . . ?
C1 C6 C2 108.40(9) . . ?
C6 C6 C1 120.40(6) 4_565 . ?
C6 C6 C2 131.19(6) 4_565 . ?
N2 C7 C1 105.07(9) . . ?
O3 C7 N2 125.36(11) . . ?
O3 C7 C1 129.57(11) . . ?
C3 C8 C10 121.68(15) . . ?
C3 C8 C16 116.41(18) . . ?
C16 C8 C10 121.91(19) . . ?
C3 C9 C13 121.36(18) . . ?
C3 C9 C17 117.1(2) . . ?
C17 C9 C13 121.5(2) . . ?
C5 C11 C18 116.85(16) . . ?
C5 C11 C1A 122.03(15) . . ?
C18 C11 C1A 121.10(17) . . ?
C5 C12 C14 117.21(15) . . ?
C5 C12 C1B 121.71(14) . . ?
C14 C12 C1B 121.08(17) . . ?
C15 C14 C12 121.15(18) . . ?
C14 C15 C18 120.45(14) . . ?
C19 C16 C8 120.8(2) . . ?
C19 C17 C9 120.5(2) . . ?
C15 C18 C11 121.35(16) . . ?
C16 C19 C17 121.09(19) . . ?
C23 C1C C22 57.1(5) . . ?
C23 C1C C22 123.4(5) . 4_565 ?
C22 C1C C22 179.2(6) . 4_565 ?
C26 C1D C23 57.8(5) . . ?
C26 C1D C23 120.9(6) 4_565 . ?
C26 C1D C26 177.8(7) . 4_565 ?
C23 C21 C26 56.2(4) . . ?
C22 C21 C23 55.8(4) . . ?
C22 C21 C26 111.8(5) . . ?
C1C C23 C1D 115.3(3) . . ?
C1C C23 C21 122.9(6) . . ?
C21 C23 C1D 121.8(6) . . ?
C22 C23 C1C 61.9(6) . . ?
C22 C23 C1D 176.4(6) . . ?
C22 C23 C21 61.0(5) . . ?
C22 C23 C26 123.9(8) . . ?
C26 C23 C1C 173.4(7) . . ?
C26 C23 C1D 58.8(6) . . ?
C26 C23 C21 63.1(6) . . ?
C1C C22 C21 124.2(6) . . ?
C23 C22 C1C 61.0(4) . . ?
C23 C22 C21 63.2(5) . . ?
C1D C26 C21 124.2(6) . . ?
C23 C26 C1D 63.5(4) . . ?
C23 C26 C21 60.8(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.568
_oxdiff_exptl_absorpt_empirical_full_min 0.663
####################################################################### 
# 
# 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_220630codmcp2bti-xy
_database_code_depnum_ccdc_archive 'CCDC 2205666'
loop_
_audit_author_name
_audit_author_address
'shohei koyama'
;Tohoku university
Japan
;
_audit_update_record             
;
2022-09-07 deposited with the CCDC.	2023-01-16 downloaded from the CCDC.
;
_audit_creation_date             2022-07-01
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H30 Co, C36 H27 N3 O6'
_chemical_formula_sum            'C56 H57 Co N3 O6'
_chemical_formula_weight         926.97
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNOCo
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   19.8607(12)
_cell_length_b                   18.4970(7)
_cell_length_c                   12.9906(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.711(5)
_cell_angle_gamma                90
_cell_volume                     4655.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8924
_cell_measurement_temperature    120
_cell_measurement_theta_max      31.2040
_cell_measurement_theta_min      3.4780
_shelx_estimated_absorpt_T_max   0.939
_shelx_estimated_absorpt_T_min   0.848
_exptl_absorpt_coefficient_mu    0.425
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1956
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.862
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27034
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.862
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.860
_diffrn_reflns_theta_min         2.727
_diffrn_ambient_temperature      120
_diffrn_detector                 'Rigaku HyPix-6000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -10.00  16.00   0.50   82.85    --   -0.90  45.00 150.00   52
  2  ω    -48.00 -15.00   0.50   82.85    --   -0.90  45.00  30.00   66
  3  ω    -86.00  88.00   0.50   82.85    --   -0.90  45.00  60.00  348
  4  ω      7.00  19.50   0.50   82.85    --   -0.90  45.00   0.00   25
;
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC HyPix-6000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0103322000
_diffrn_orient_matrix_UB_12      -0.0229668000
_diffrn_orient_matrix_UB_13      -0.0443803000
_diffrn_orient_matrix_UB_21      -0.0142794000
_diffrn_orient_matrix_UB_22      0.0301026000
_diffrn_orient_matrix_UB_23      -0.0310282000
_diffrn_orient_matrix_UB_31      0.0320809000
_diffrn_orient_matrix_UB_32      0.0062528000
_diffrn_orient_matrix_UB_33      -0.0140495000
_diffrn_oxdiff_digest_frames     
;
01f62ce7f4df29321e342bc565ccb2a64f000251e1f
;
_diffrn_oxdiff_digest_hkl        
;
01c58cb6abc69875f1395fb79635017810b284
;
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              micromax007
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4835
_reflns_number_total             6898
_reflns_odcompleteness_completeness 99.14
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.97
_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       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_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         1.058
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         6898
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0760
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1078P)²+6.6498P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1875
_refine_ls_wR_factor_ref         0.2108
_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:
 C00L(H00L), C00N(H00N), C00R(H00R), C00T(H00T), C00X(H00X)
2.b Idealised Me refined as rotating group:
 C00H(H00A,H00B,H00C), C00I(H00J,H00K,H00M), C00Q(H00D,H00E,H00F), C00U(H00G,
 H00H,H00I), C00V(H00O,H00P,H00Q), C00W(H00S,H00U,H00V), C00Y(H00W,H00Y,H),
 C00Z(H00Z,HA,HB)
;
_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
Co01 Co 0.750000 0.750000 0.500000 0.03428(16) Uani 1 2 d S T P . .
O002 O 0.41834(11) 0.59444(10) 0.59398(15) 0.0464(5) Uani 1 1 d . . . . .
N003 N 0.500000 0.57810(16) 0.750000 0.0378(6) Uani 1 2 d S T P . .
O004 O 0.38119(13) 0.73775(11) 0.47459(17) 0.0499(5) Uani 1 1 d . . . . .
O005 O 0.44133(14) 0.95129(11) 0.64875(19) 0.0589(6) Uani 1 1 d . . . . .
N006 N 0.39897(13) 0.85308(12) 0.54395(19) 0.0444(5) Uani 1 1 d . . . . .
C007 C 0.45844(14) 0.61978(13) 0.6686(2) 0.0377(5) Uani 1 1 d . . . . .
C008 C 0.35941(16) 0.89176(14) 0.4551(2) 0.0448(6) Uani 1 1 d . . . . .
C009 C 0.28834(17) 0.89713(14) 0.4428(2) 0.0459(6) Uani 1 1 d . . . . .
C00A C 0.40689(15) 0.77740(14) 0.5468(2) 0.0416(6) Uani 1 1 d . . . . .
C00B C 0.500000 0.50049(19) 0.750000 0.0419(8) Uani 1 2 d S T P . .
C00C C 0.45317(14) 0.76085(13) 0.6512(2) 0.0380(5) Uani 1 1 d . . . . .
C00D C 0.47577(13) 0.69511(13) 0.7001(2) 0.0363(5) Uani 1 1 d . . . . .
C00E C 0.47605(15) 0.82724(13) 0.7010(2) 0.0413(6) Uani 1 1 d . . . . .
C00F C 0.71323(15) 0.64621(14) 0.5088(2) 0.0406(6) Uani 1 1 d . . . . .
C00G C 0.78700(17) 0.64825(15) 0.5441(2) 0.0486(7) Uani 1 1 d . . . . .
C00H C 0.25306(16) 0.86607(19) 0.5248(3) 0.0544(8) Uani 1 1 d . . . . .
H00A H 0.261103 0.813797 0.530309 0.082 Uiso 1 1 calc GR . . . .
H00B H 0.203358 0.875472 0.503982 0.082 Uiso 1 1 calc GR . . . .
H00C H 0.271842 0.888786 0.593241 0.082 Uiso 1 1 calc GR . . . .
C00I C 0.67352(16) 0.59924(15) 0.4227(2) 0.0478(6) Uani 1 1 d . . . . .
H00J H 0.628559 0.621371 0.393407 0.072 Uiso 1 1 calc GR . . . .
H00K H 0.666647 0.551497 0.451507 0.072 Uiso 1 1 calc GR . . . .
H00M H 0.699331 0.594068 0.366973 0.072 Uiso 1 1 calc GR . . . .
C00J C 0.39378(19) 0.92265(16) 0.3824(3) 0.0557(8) Uani 1 1 d . . . . .
C00K C 0.43989(17) 0.88638(14) 0.6341(2) 0.0475(7) Uani 1 1 d . . . . .
C00L C 0.2499(2) 0.93207(16) 0.3530(3) 0.0556(8) Uani 1 1 d . . . . .
H00L H 0.201023 0.934753 0.342158 0.067 Uiso 1 1 calc R . . . .
C00M C 0.46364(16) 0.46471(15) 0.8154(2) 0.0499(7) Uani 1 1 d . . . . .
C00N C 0.3537(3) 0.95899(17) 0.2953(3) 0.0687(11) Uani 1 1 d . . . . .
H00N H 0.375721 0.981511 0.245839 0.082 Uiso 1 1 calc R . . . .
C00O C 0.8035(2) 0.69751(16) 0.6315(2) 0.0637(10) Uani 1 1 d . . . . .
C00P C 0.6853(2) 0.69469(16) 0.5746(3) 0.0587(9) Uani 1 1 d . . . . .
C00Q C 0.4709(2) 0.9145(2) 0.3981(4) 0.0731(11) Uani 1 1 d . . . . .
H00D H 0.493602 0.937437 0.464692 0.110 Uiso 1 1 calc GR . . . .
H00E H 0.486288 0.937841 0.339525 0.110 Uiso 1 1 calc GR . . . .
H00F H 0.482823 0.863084 0.400159 0.110 Uiso 1 1 calc GR . . . .
C00R C 0.2829(2) 0.96259(17) 0.2804(3) 0.0665(10) Uani 1 1 d . . . . .
H00R H 0.256570 0.986197 0.219823 0.080 Uiso 1 1 calc R . . . .
C00S C 0.7414(2) 0.72524(17) 0.6500(2) 0.0658(11) Uani 1 1 d . . . . .
C00T C 0.46502(19) 0.38928(17) 0.8158(3) 0.0668(11) Uani 1 1 d . . . . .
H00T H 0.442154 0.362924 0.860804 0.080 Uiso 1 1 calc R . . . .
C00U C 0.42388(18) 0.50571(19) 0.8826(3) 0.0570(8) Uani 1 1 d . . . . .
H00G H 0.455621 0.536266 0.932734 0.086 Uiso 1 1 calc GR . . . .
H00H H 0.401077 0.471477 0.921370 0.086 Uiso 1 1 calc GR . . . .
H00I H 0.389049 0.536105 0.837409 0.086 Uiso 1 1 calc GR . . . .
C00V C 0.83742(19) 0.60428(18) 0.4991(4) 0.0714(11) Uani 1 1 d . . . . .
H00O H 0.817962 0.594588 0.424306 0.107 Uiso 1 1 calc GR . . . .
H00P H 0.846428 0.558417 0.537426 0.107 Uiso 1 1 calc GR . . . .
H00Q H 0.880699 0.631206 0.506267 0.107 Uiso 1 1 calc GR . . . .
C00W C 0.6104(3) 0.7067(2) 0.5688(5) 0.103(2) Uani 1 1 d . . . . .
H00S H 0.603073 0.756374 0.590188 0.154 Uiso 1 1 calc GR . . . .
H00U H 0.594226 0.672779 0.616097 0.154 Uiso 1 1 calc GR . . . .
H00V H 0.584480 0.698815 0.496239 0.154 Uiso 1 1 calc GR . . . .
C00X C 0.500000 0.3530(2) 0.750000 0.0778(19) Uani 1 2 d S T P . .
H00X H 0.499999 0.301686 0.750001 0.093 Uiso 1 2 calc RS T P . .
C00Y C 0.7349(4) 0.7760(3) 0.7384(3) 0.109(2) Uani 1 1 d . . . . .
H00W H 0.775760 0.807152 0.755498 0.164 Uiso 1 1 calc GR . . . .
H00Y H 0.731326 0.747794 0.800896 0.164 Uiso 1 1 calc GR . . . .
H H 0.693530 0.805848 0.716307 0.164 Uiso 1 1 calc GR . . . .
C00Z C 0.8755(3) 0.7150(2) 0.6927(4) 0.111(2) Uani 1 1 d . . . . .
H00Z H 0.903401 0.670763 0.702762 0.167 Uiso 1 1 calc GR . . . .
HA H 0.873244 0.735108 0.761606 0.167 Uiso 1 1 calc GR . . . .
HB H 0.896670 0.750390 0.653374 0.167 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
Co01 C00F 2.066(3) . ?
Co01 C00F 2.066(3) 7_666 ?
Co01 C00G 2.055(3) . ?
Co01 C00G 2.056(3) 7_666 ?
Co01 C00O 2.048(3) . ?
Co01 C00O 2.048(3) 7_666 ?
Co01 C00P 2.046(3) . ?
Co01 C00P 2.046(3) 7_666 ?
Co01 C00S 2.045(3) 7_666 ?
Co01 C00S 2.045(3) . ?
O002 C007 1.206(3) . ?
N003 C007 1.417(3) . ?
N003 C007 1.417(3) 2_656 ?
N003 C00B 1.436(4) . ?
O004 C00A 1.212(4) . ?
O005 C00K 1.215(3) . ?
N006 C008 1.436(4) . ?
N006 C00A 1.408(3) . ?
N006 C00K 1.412(4) . ?
C007 C00D 1.471(3) . ?
C008 C009 1.389(4) . ?
C008 C00J 1.403(4) . ?
C009 C00H 1.511(4) . ?
C009 C00L 1.404(4) . ?
C00A C00C 1.493(4) . ?
C00B C00M 1.397(4) . ?
C00B C00M 1.397(4) 2_656 ?
C00C C00D 1.399(3) . ?
C00C C00E 1.415(4) . ?
C00D C00D 1.434(5) 2_656 ?
C00E C00E 1.412(6) 2_656 ?
C00E C00K 1.481(4) . ?
C00F C00G 1.436(5) . ?
C00F C00I 1.496(4) . ?
C00F C00P 1.433(4) . ?
C00G C00O 1.436(4) . ?
C00G C00V 1.505(5) . ?
C00J C00N 1.403(5) . ?
C00J C00Q 1.507(5) . ?
C00L C00R 1.382(5) . ?
C00M C00T 1.396(4) . ?
C00M C00U 1.504(5) . ?
C00N C00R 1.379(6) . ?
C00O C00S 1.406(6) . ?
C00O C00Z 1.510(6) . ?
C00P C00S 1.428(6) . ?
C00P C00W 1.490(6) . ?
C00S C00Y 1.510(5) . ?
C00T C00X 1.387(5) . ?

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
C00F Co01 C00F 180.0 . 7_666 ?
C00G Co01 C00F 139.21(13) 7_666 . ?
C00G Co01 C00F 40.79(12) 7_666 7_666 ?
C00G Co01 C00F 139.21(13) . 7_666 ?
C00G Co01 C00F 40.79(12) . . ?
C00G Co01 C00G 180.00(18) . 7_666 ?
C00O Co01 C00F 111.20(12) 7_666 . ?
C00O Co01 C00F 68.80(12) . . ?
C00O Co01 C00F 68.80(12) 7_666 7_666 ?
C00O Co01 C00F 111.20(12) . 7_666 ?
C00O Co01 C00G 139.02(12) 7_666 . ?
C00O Co01 C00G 40.98(12) . . ?
C00O Co01 C00G 139.02(12) . 7_666 ?
C00O Co01 C00G 40.98(12) 7_666 7_666 ?
C00O Co01 C00O 180.0 . 7_666 ?
C00P Co01 C00F 40.78(10) 7_666 7_666 ?
C00P Co01 C00F 139.22(10) . 7_666 ?
C00P Co01 C00F 40.78(10) . . ?
C00P Co01 C00F 139.22(10) 7_666 . ?
C00P Co01 C00G 111.51(14) 7_666 . ?
C00P Co01 C00G 68.50(14) 7_666 7_666 ?
C00P Co01 C00G 111.50(14) . 7_666 ?
C00P Co01 C00G 68.49(14) . . ?
C00P Co01 C00O 68.45(17) . . ?
C00P Co01 C00O 111.55(17) . 7_666 ?
C00P Co01 C00O 68.45(17) 7_666 7_666 ?
C00P Co01 C00O 111.55(17) 7_666 . ?
C00P Co01 C00P 180.0 . 7_666 ?
C00S Co01 C00F 111.43(11) . 7_666 ?
C00S Co01 C00F 68.58(11) 7_666 7_666 ?
C00S Co01 C00F 68.57(11) . . ?
C00S Co01 C00F 111.42(11) 7_666 . ?
C00S Co01 C00G 111.77(14) . 7_666 ?
C00S Co01 C00G 111.77(14) 7_666 . ?
C00S Co01 C00G 68.23(14) . . ?
C00S Co01 C00G 68.23(14) 7_666 7_666 ?
C00S Co01 C00O 40.18(17) . . ?
C00S Co01 C00O 139.82(17) 7_666 . ?
C00S Co01 C00O 139.82(17) . 7_666 ?
C00S Co01 C00O 40.18(17) 7_666 7_666 ?
C00S Co01 C00P 40.86(16) 7_666 7_666 ?
C00S Co01 C00P 139.14(16) 7_666 . ?
C00S Co01 C00P 139.14(16) . 7_666 ?
C00S Co01 C00P 40.85(16) . . ?
C00S Co01 C00S 180.0 . 7_666 ?
C007 N003 C007 114.1(3) 2_656 . ?
C007 N003 C00B 122.95(14) 2_656 . ?
C007 N003 C00B 122.95(14) . . ?
C00A N006 C008 123.7(2) . . ?
C00A N006 C00K 111.8(2) . . ?
C00K N006 C008 124.2(2) . . ?
O002 C007 N003 124.1(2) . . ?
O002 C007 C00D 131.6(2) . . ?
N003 C007 C00D 104.2(2) . . ?
C009 C008 N006 119.4(2) . . ?
C009 C008 C00J 121.7(3) . . ?
C00J C008 N006 118.9(3) . . ?
C008 C009 C00H 120.6(3) . . ?
C008 C009 C00L 118.8(3) . . ?
C00L C009 C00H 120.6(3) . . ?
O004 C00A N006 123.7(3) . . ?
O004 C00A C00C 130.5(2) . . ?
N006 C00A C00C 105.7(2) . . ?
C00M C00B N003 118.27(18) . . ?
C00M C00B N003 118.27(18) 2_656 . ?
C00M C00B C00M 123.5(4) . 2_656 ?
C00D C00C C00A 131.5(2) . . ?
C00D C00C C00E 120.5(3) . . ?
C00E C00C C00A 108.0(2) . . ?
C00C C00D C007 131.6(3) . . ?
C00C C00D C00D 119.66(16) . 2_656 ?
C00D C00D C007 108.71(15) 2_656 . ?
C00C C00E C00K 107.9(3) . . ?
C00E C00E C00C 119.80(16) 2_656 . ?
C00E C00E C00K 132.27(17) 2_656 . ?
C00G C00F Co01 69.22(15) . . ?
C00G C00F C00I 126.0(2) . . ?
C00I C00F Co01 129.29(19) . . ?
C00P C00F Co01 68.87(15) . . ?
C00P C00F C00G 107.1(3) . . ?
C00P C00F C00I 126.8(3) . . ?
C00F C00G Co01 70.00(15) . . ?
C00F C00G C00V 125.5(3) . . ?
C00O C00G Co01 69.21(17) . . ?
C00O C00G C00F 108.0(3) . . ?
C00O C00G C00V 126.4(3) . . ?
C00V C00G Co01 127.9(3) . . ?
C008 C00J C00Q 119.9(3) . . ?
C00N C00J C008 117.6(3) . . ?
C00N C00J C00Q 122.4(3) . . ?
O005 C00K N006 123.4(3) . . ?
O005 C00K C00E 130.3(3) . . ?
N006 C00K C00E 106.3(2) . . ?
C00R C00L C009 120.1(4) . . ?
C00B C00M C00U 121.4(3) . . ?
C00T C00M C00B 117.6(4) . . ?
C00T C00M C00U 121.0(3) . . ?
C00R C00N C00J 121.1(3) . . ?
C00G C00O Co01 69.81(17) . . ?
C00G C00O C00Z 125.3(4) . . ?
C00S C00O Co01 69.83(19) . . ?
C00S C00O C00G 108.1(3) . . ?
C00S C00O C00Z 126.7(4) . . ?
C00Z C00O Co01 126.5(3) . . ?
C00F C00P Co01 70.35(15) . . ?
C00F C00P C00W 125.2(4) . . ?
C00S C00P Co01 69.55(17) . . ?
C00S C00P C00F 108.1(3) . . ?
C00S C00P C00W 126.6(3) . . ?
C00W C00P Co01 128.7(3) . . ?
C00N C00R C00L 120.5(3) . . ?
C00O C00S Co01 69.99(18) . . ?
C00O C00S C00P 108.7(3) . . ?
C00O C00S C00Y 125.6(4) . . ?
C00P C00S Co01 69.60(17) . . ?
C00P C00S C00Y 125.7(4) . . ?
C00Y C00S Co01 128.6(3) . . ?
C00X C00T C00M 119.5(4) . . ?
C00T C00X C00T 122.2(4) . 2_656 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.436
_oxdiff_exptl_absorpt_empirical_full_min 0.775
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_210915cocp2_bti-xy
_database_code_depnum_ccdc_archive 'CCDC 2205573'
loop_
_audit_author_name
_audit_author_address
'shohei koyama'
;Tohoku university
Japan
;
_audit_update_record             
;
2022-09-06 deposited with the CCDC.	2023-01-16 downloaded from the CCDC.
;
_audit_creation_date             2021-09-17
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 Co1, C36 H27 N3 O6'
_chemical_formula_sum            'C46 H27 Co N3 O6'
_chemical_formula_weight         776.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNOCo
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   13.8716(2)
_cell_length_b                   13.8716(2)
_cell_length_c                   33.7979(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5632.1(2)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    23278
_cell_measurement_temperature    120
_cell_measurement_theta_max      31.9240
_cell_measurement_theta_min      3.5730
_shelx_estimated_absorpt_T_max   0.951
_shelx_estimated_absorpt_T_min   0.821
_exptl_absorpt_coefficient_mu    0.512
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.39a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2394
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0089
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            48222
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.804
_diffrn_reflns_theta_min         2.937
_diffrn_ambient_temperature      120
_diffrn_detector                 'Rigaku HyPix-6000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     53.00  79.00   0.50    7.50    --   -0.30  45.00 179.42   52
  2  ω    -45.00  -4.00   0.50    7.50    --   -0.30  45.00  60.00   82
  3  ω     64.00  89.00   0.50    7.50    --   -0.30  45.00  60.00   50
  4  ω    -73.00 -47.00   0.50    7.50    --   -0.30  45.00 120.00   52
  5  ω     -5.00  29.00   0.50    7.50    --   -0.30  45.00 120.00   68
  6  ω    -89.00  75.00   0.50    7.50    --   -0.30  45.00   0.00  328
  7  ω    -71.00  89.00   0.50    7.50    --   -0.30  45.00  90.00  320
  8  ω    -21.00   4.00   0.50    7.50    --   -0.30  45.00  30.00   50
  9  ω      4.00  29.00   0.50    7.50    --   -0.30  45.00 150.00   50
 10  ω    -32.00   2.00   0.50    7.50    --   -0.30  45.00 179.42   68
;
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC HyPix-6000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0183551333
_diffrn_orient_matrix_UB_12      0.0389539333
_diffrn_orient_matrix_UB_13      0.0028363333
_diffrn_orient_matrix_UB_21      -0.0551218667
_diffrn_orient_matrix_UB_22      -0.0443753333
_diffrn_orient_matrix_UB_23      0.0030315667
_diffrn_orient_matrix_UB_31      0.0106140667
_diffrn_orient_matrix_UB_32      0.0012811333
_diffrn_orient_matrix_UB_33      0.0205632333
_diffrn_oxdiff_digest_frames     
;
01b112c73ed7f5b689c45cced229d91699011203063
;
_diffrn_oxdiff_digest_hkl        
;
0199c0c7e53fbb23035da026c5f026df71a458
;
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              micromax007
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1848
_reflns_number_total             2079
_reflns_odcompleteness_completeness 99.45
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_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         0.592
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         2079
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0557
_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)+(0.0979P)²+9.0551P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1662
_refine_ls_wR_factor_ref         0.1712
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, H3 of C3, H14 of C14
 At 1.2 times of:
  H13 of C13
2. Others
 Fixed Sof: C12(0.5) C2(0.83333) C14(0.5) H14(0.5) C13(0.5) H13(0.5) C4(0.5)
 C3(0.5) H3(0.5) C10(0.5) H10A(0.5) H10B(0.5) H10C(0.5) C11(0.5) H11A(0.5)
 H11B(0.5) H11C(0.5) C6(0.41667) C8(0.41667)
3.a Aromatic/amide H refined with riding coordinates:
 C13(H13)
3.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.666667 0.333333 0.333333 0.0327(2) Uani 1 6 d S T P . .
N2 N 0.24545(12) 0.24545(12) 0.250000 0.0337(4) Uani 1 2 d S T P A .
O6 O 0.31612(10) 0.12642(11) 0.25581(5) 0.0440(4) Uani 1 1 d . . . . .
C7 C 0.11700(12) 0.05813(10) 0.25011(5) 0.0254(3) Uani 1 1 d . . . . .
C5 C 0.23690(12) 0.14004(12) 0.25215(5) 0.0304(3) Uani 1 1 d . . . . .
C9 C 0.34832(16) 0.34832(16) 0.250000 0.0590(10) Uani 1 2 d S T P . .
C12 C 0.3602(4) 0.4156(3) 0.28950(19) 0.0353(7) Uani 0.5 1 d . . . A -2
C2 C 0.7522(7) 0.3779(9) 0.3843(3) 0.168(4) Uani 0.8333 1 d . . . . .
C14 C 0.5390(5) 0.5542(4) 0.2661(2) 0.0604(15) Uani 0.5 1 d . . . A -2
H14 H 0.605(7) 0.629(7) 0.270(2) 0.091 Uiso 0.5 1 d R . . B -2
C13 C 0.4570(4) 0.5179(3) 0.29467(19) 0.0516(11) Uani 0.5 1 d . . . A -2
H13 H 0.466419 0.561819 0.317462 0.062 Uiso 0.5 1 calc R . . A -2
C4 C 0.3890(4) 0.4253(4) 0.27232(17) 0.0426(9) Uani 0.5 1 d . . . A -1
C3 C 0.4891(6) 0.5235(5) 0.2680(2) 0.0589(15) Uani 0.5 1 d . . . A -1
H3 H 0.501(8) 0.574(8) 0.288(3) 0.088 Uiso 0.5 1 d R . . C -1
C10 C 0.3232(6) 0.4100(5) 0.3082(2) 0.0567(11) Uani 0.5 1 d . . . A -1
H10A H 0.253014 0.406304 0.301098 0.085 Uiso 0.5 1 calc GR . . A -1
H10B H 0.365300 0.472833 0.326217 0.085 Uiso 0.5 1 calc GR . . A -1
H10C H 0.307551 0.340660 0.321397 0.085 Uiso 0.5 1 calc GR . . A -1
C11 C 0.2742(5) 0.3778(4) 0.32249(16) 0.0503(10) Uani 0.5 1 d . . . A -2
H11A H 0.221216 0.403272 0.316874 0.076 Uiso 0.5 1 calc GR . . A -2
H11B H 0.311704 0.409398 0.347693 0.076 Uiso 0.5 1 calc GR . . A -2
H11C H 0.234264 0.296361 0.324155 0.076 Uiso 0.5 1 calc GR . . A -2
C6 C 0.7844(9) 0.4854(6) 0.3157(5) 0.118(4) Uani 0.4167 1 d . . . . .
C8 C 0.8209(7) 0.4594(9) 0.3433(4) 0.129(5) Uani 0.4167 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 C2 2.007(6) 32 ?
Co1 C2 2.006(6) . ?
Co1 C2 2.007(6) 33_545 ?
Co1 C2 2.007(6) 2_655 ?
Co1 C2 2.007(6) 3_665 ?
Co1 C2 2.007(6) 31_655 ?
Co1 C8 2.003(6) 3_665 ?
Co1 C8 2.003(6) 31_655 ?
Co1 C8 2.003(6) 32 ?
Co1 C8 2.003(6) 2_655 ?
Co1 C8 2.003(6) . ?
Co1 C8 2.003(6) 33_545 ?
N2 C5 1.4085(17) . ?
N2 C5 1.4086(17) 4 ?
N2 C9 1.427(3) . ?
O6 C5 1.2108(19) . ?
C7 C7 1.397(2) 5 ?
C7 C7 1.414(2) 4 ?
C7 C5 1.474(2) . ?
C9 C12 1.590(6) . ?
C9 C4 1.193(5) . ?
C12 C13 1.393(5) . ?
C12 C11 1.522(8) . ?
C2 C2 1.780(15) 2_655 ?
C2 C2 1.780(15) 3_665 ?
C2 C6 1.507(18) 32 ?
C2 C8 1.741(15) . ?
C14 C13 1.381(8) . ?
C4 C3 1.383(8) . ?
C4 C10 1.469(9) . ?
C6 C8 1.202(18) . ?
C6 C8 1.284(18) 33_545 ?

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
C2 Co1 C2 52.7(5) 32 31_655 ?
C2 Co1 C2 52.7(5) . 3_665 ?
C2 Co1 C2 52.7(5) . 2_655 ?
C2 Co1 C2 180.0 33_545 3_665 ?
C2 Co1 C2 127.3(5) 31_655 2_655 ?
C2 Co1 C2 127.3(5) 33_545 2_655 ?
C2 Co1 C2 127.3(5) 32 . ?
C2 Co1 C2 52.7(5) 32 33_545 ?
C2 Co1 C2 180.0 31_655 . ?
C2 Co1 C2 180.0 32 2_655 ?
C2 Co1 C2 127.3(5) 33_545 . ?
C2 Co1 C2 52.7(5) 31_655 33_545 ?
C2 Co1 C2 127.3(5) 32 3_665 ?
C2 Co1 C2 52.7(5) 3_665 2_655 ?
C2 Co1 C2 127.3(5) 31_655 3_665 ?
C8 Co1 C2 51.5(5) . . ?
C8 Co1 C2 128.5(5) 3_665 33_545 ?
C8 Co1 C2 128.5(5) 32 2_655 ?
C8 Co1 C2 87.4(6) 2_655 3_665 ?
C8 Co1 C2 103.6(4) 32 31_655 ?
C8 Co1 C2 128.5(5) . 31_655 ?
C8 Co1 C2 87.4(6) 33_545 31_655 ?
C8 Co1 C2 51.5(5) 31_655 31_655 ?
C8 Co1 C2 76.4(4) 31_655 3_665 ?
C8 Co1 C2 87.4(6) . 2_655 ?
C8 Co1 C2 51.5(5) 32 32 ?
C8 Co1 C2 92.6(6) 31_655 2_655 ?
C8 Co1 C2 87.4(6) 3_665 . ?
C8 Co1 C2 51.5(5) 2_655 2_655 ?
C8 Co1 C2 76.4(4) 2_655 31_655 ?
C8 Co1 C2 76.4(4) . 33_545 ?
C8 Co1 C2 87.4(6) 32 33_545 ?
C8 Co1 C2 92.6(6) 33_545 . ?
C8 Co1 C2 76.4(4) 3_665 32 ?
C8 Co1 C2 103.6(4) 2_655 . ?
C8 Co1 C2 103.6(4) 3_665 2_655 ?
C8 Co1 C2 87.4(6) 31_655 32 ?
C8 Co1 C2 103.6(4) 31_655 33_545 ?
C8 Co1 C2 103.6(4) 33_545 32 ?
C8 Co1 C2 92.6(6) 3_665 31_655 ?
C8 Co1 C2 128.5(5) 2_655 32 ?
C8 Co1 C2 51.5(5) 33_545 33_545 ?
C8 Co1 C2 51.5(5) 3_665 3_665 ?
C8 Co1 C2 76.4(4) 33_545 2_655 ?
C8 Co1 C2 103.6(4) . 3_665 ?
C8 Co1 C2 92.6(6) 2_655 33_545 ?
C8 Co1 C2 92.6(6) 32 3_665 ?
C8 Co1 C2 128.5(5) 33_545 3_665 ?
C8 Co1 C2 76.4(4) 32 . ?
C8 Co1 C2 92.6(6) . 32 ?
C8 Co1 C2 128.5(5) 31_655 . ?
C8 Co1 C8 117.2(2) 32 31_655 ?
C8 Co1 C8 117.2(2) 31_655 33_545 ?
C8 Co1 C8 117.2(2) . 2_655 ?
C8 Co1 C8 62.8(2) . 32 ?
C8 Co1 C8 117.2(2) 3_665 2_655 ?
C8 Co1 C8 180.0 3_665 33_545 ?
C8 Co1 C8 62.8(2) 33_545 2_655 ?
C8 Co1 C8 117.2(2) 3_665 . ?
C8 Co1 C8 180.0 . 31_655 ?
C8 Co1 C8 62.8(2) . 33_545 ?
C8 Co1 C8 62.8(2) 3_665 31_655 ?
C8 Co1 C8 180.0 32 2_655 ?
C8 Co1 C8 62.8(2) 3_665 32 ?
C8 Co1 C8 117.2(2) 32 33_545 ?
C8 Co1 C8 62.8(2) 31_655 2_655 ?
C5 N2 C5 111.73(16) . 4 ?
C5 N2 C9 124.14(8) . . ?
C5 N2 C9 124.14(8) 4 . ?
C7 C7 C7 119.995(3) 5 4 ?
C7 C7 C5 108.05(7) 4 . ?
C7 C7 C5 131.90(7) 5 . ?
N2 C5 C7 105.94(12) . . ?
O6 C5 N2 123.73(14) . . ?
O6 C5 C7 130.30(14) . . ?
N2 C9 C12 110.2(2) . . ?
C4 C9 N2 133.1(3) . . ?
C13 C12 C9 117.9(5) . . ?
C13 C12 C11 116.7(5) . . ?
C11 C12 C9 125.4(3) . . ?
C2 C2 Co1 63.7(3) 3_665 . ?
C2 C2 Co1 63.7(3) 2_655 . ?
C2 C2 C2 60.000(1) 3_665 2_655 ?
C6 C2 Co1 68.0(5) 32 . ?
C6 C2 C2 104.2(8) 32 3_665 ?
C6 C2 C2 131.1(5) 32 2_655 ?
C6 C2 C8 45.9(8) 32 . ?
C8 C2 Co1 64.1(4) . . ?
C8 C2 C2 126.9(4) . 3_665 ?
C8 C2 C2 103.7(7) . 2_655 ?
C14 C13 C12 118.9(6) . . ?
C9 C4 C3 127.4(6) . . ?
C9 C4 C10 114.3(4) . . ?
C3 C4 C10 118.3(5) . . ?
C2 C6 Co1 67.9(4) 33_545 . ?
C8 C6 Co1 71.1(5) 33_545 . ?
C8 C6 Co1 72.3(5) . . ?
C8 C6 C2 132.2(9) . 33_545 ?
C8 C6 C2 76.8(11) 33_545 33_545 ?
C8 C6 C8 114.1(13) . 33_545 ?
C2 C8 Co1 64.4(3) . . ?
C6 C8 Co1 71.5(4) 32 . ?
C6 C8 Co1 72.8(5) . . ?
C6 C8 C2 57.4(9) 32 . ?
C6 C8 C2 129.6(10) . . ?
C6 C8 C6 130.6(12) . 32 ?

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 C2 C8 C6 -83.7(7) . . . 32 ?
Co1 C2 C8 C6 34.6(16) . . . . ?
Co1 C6 C8 C2 -32.4(14) . . . . ?
Co1 C6 C8 C6 45.4(13) . . . 32 ?
N2 C9 C12 C13 179.1(3) . . . . ?
N2 C9 C12 C11 -0.9(4) . . . . ?
N2 C9 C4 C3 -177.2(4) . . . . ?
N2 C9 C4 C10 3.5(6) . . . . ?
C7 C7 C5 N2 178.2(2) 5 . . . ?
C7 C7 C5 N2 -4.4(2) 4 . . . ?
C7 C7 C5 O6 174.0(2) 4 . . . ?
C7 C7 C5 O6 -3.4(4) 5 . . . ?
C5 N2 C5 O6 -176.9(2) 4 . . . ?
C5 N2 C5 C7 1.63(8) 4 . . . ?
C5 N2 C9 C12 -112.96(17) . . . . ?
C5 N2 C9 C12 67.04(17) 4 . . . ?
C5 N2 C9 C4 63.6(3) 4 . . . ?
C5 N2 C9 C4 -116.4(3) . . . . ?
C9 N2 C5 O6 3.1(2) . . . . ?
C9 N2 C5 C7 -178.37(8) . . . . ?
C9 C12 C13 C14 -2.0(7) . . . . ?
C2 C2 C8 Co1 11.3(11) 3_665 . . . ?
C2 C2 C8 Co1 -51.3(6) 2_655 . . . ?
C2 C2 C8 C6 -135.0(9) 2_655 . . 32 ?
C2 C2 C8 C6 -17(2) 2_655 . . . ?
C2 C2 C8 C6 46(2) 3_665 . . . ?
C2 C2 C8 C6 -72.4(12) 3_665 . . 32 ?
C2 C6 C8 Co1 -34.8(15) 33_545 . . . ?
C2 C6 C8 C2 -67(3) 33_545 . . . ?
C2 C6 C8 C6 11(3) 33_545 . . 32 ?
C11 C12 C13 C14 178.0(5) . . . . ?
C6 C2 C8 Co1 83.7(7) 32 . . . ?
C6 C2 C8 C6 118.2(18) 32 . . . ?
C8 C6 C8 Co1 59.1(6) 33_545 . . . ?
C8 C6 C8 C2 26.7(18) 33_545 . . . ?
C8 C6 C8 C6 104.4(11) 33_545 . . 32 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.472
_oxdiff_exptl_absorpt_empirical_full_min 0.689

_chemical_properties_physical    Air-sensitive
_exptl_crystal_preparation       'Magnetic properties'
