# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_1002-0122_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2jdf6l
_database_code_depnum_ccdc_archive 'CCDC 2335639'
loop_
_audit_author_name
_audit_author_address
LiuYan
;Dalian Institute of Chemical Physics
China
;
_audit_update_record             
;
2024-02-27 deposited with the CCDC.	2025-03-13 downloaded from the CCDC.
;
_audit_creation_date             2024-01-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H16 O2 S'
_chemical_formula_sum            'C16 H16 O2 S'
_chemical_formula_weight         272.35
_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'
O O 0.0492 0.0322 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.78749(19)
_cell_length_b                   15.2412(2)
_cell_length_c                   10.1184(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.564(2)
_cell_angle_gamma                90
_cell_volume                     1430.86(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8563
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.6890
_cell_measurement_theta_min      4.8230
_shelx_estimated_absorpt_T_max   0.798
_shelx_estimated_absorpt_T_min   0.707
_exptl_absorpt_coefficient_mu    1.964
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14904
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.481
_diffrn_reflns_theta_min         5.449
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     33.00  64.00   0.50    0.05    --   48.96 -57.00  90.00   62
  2  ω    -12.00  31.00   0.50    0.05    --   48.96 -57.00  90.00   86
  3  ω    -22.00  26.00   0.50    0.05    --   48.96 -19.00  90.00   96
  4  ω    -24.00  26.00   0.50    0.05    --   48.96 -19.00 150.00  100
  5  ω    -25.00  43.00   0.50    0.05    --   48.96 -38.00 -30.00  136
  6  ω    -15.00  24.00   0.50    0.05    --   48.96 -19.00-120.00   78
  7  ω    -26.00  21.00   0.50    0.05    --   48.96 -19.00-150.00   94
  8  ω    -19.00  64.00   0.50    0.05    --   48.96 -57.00-150.00  166
  9  ω     43.00 112.00   0.50    0.20    --  107.98-125.00-180.00  138
 10  ω     41.00  90.00   0.50    0.20    --  107.98 -77.00 -60.00   98
 11  ω     48.00  94.00   0.50    0.20    --  107.98-125.00 -30.00   92
 12  ω     80.00 105.00   0.50    0.20    --  107.98 -77.00   0.00   50
 13  ω     37.00  86.00   0.50    0.20    --  107.98 -95.00  30.00   98
 14  ω     40.00  72.00   0.50    0.20    --  107.98 -77.00 150.00   64
 15  ω     38.00  64.00   0.50    0.20    --  107.98 -61.00  90.00   52
 16  ω     35.00  71.00   0.50    0.20    --  107.98 -61.00  60.00   72
 17  ω     39.00  64.00   0.50    0.20    --  107.98 -61.00-150.00   50
 18  ω     90.00 133.00   0.50    0.20    --  107.98  15.00  30.00   86
 19  ω    137.00 177.00   0.50    0.20    --  107.98  15.00  30.00   80
 20  ω    100.00 154.00   0.50    0.20    --  107.98  77.00-150.00  108
 21  ω     96.00 178.00   0.50    0.20    --  107.98  15.00 -60.00  164
 22  ω     81.00 117.00   0.50    0.05    --   48.96 125.00 150.00   72
 23  ω    -64.00 -38.00   0.50    0.20    -- -105.48  61.00  90.00   52
 24  ω   -104.00 -36.00   0.50    0.20    -- -105.48 125.00  60.00  136
 25  ω    -68.00 -38.00   0.50    0.20    -- -105.48 139.00 -67.89   60
 26  ω   -122.00 -71.00   0.50    0.20    -- -105.48 139.00 -67.89  102
 27  ω   -121.00 -51.00   0.50    0.20    -- -105.48 138.00-156.96  140
 28  ω    -72.00 -46.00   0.50    0.05    --  -46.46 125.00-120.00   52
 29  ω    -60.00 -35.00   0.50    0.20    -- -105.48 125.00   0.00   50
 30  ω   -111.00 -83.00   0.50    0.20    -- -105.48 125.00   0.00   56
 31  ω   -111.00 -85.00   0.50    0.20    -- -105.48 125.00 120.00   52
 32  ω   -176.00-150.00   0.50    0.20    -- -105.48 -15.00 150.00   52
 33  ω   -145.00 -93.00   0.50    0.20    -- -105.48 -15.00 150.00  104
 34  ω   -174.00 -89.00   0.50    0.20    -- -105.48-125.00  90.00  170
 35  ω   -115.00 -90.00   0.50    0.20    -- -105.48 -30.00 -60.00   50
 36  ω   -174.00-135.00   0.50    0.20    -- -105.48 -30.00 -60.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1199950000
_diffrn_orient_matrix_UB_12      -0.0411541000
_diffrn_orient_matrix_UB_13      -0.0481040000
_diffrn_orient_matrix_UB_21      0.0683966000
_diffrn_orient_matrix_UB_22      -0.0400289000
_diffrn_orient_matrix_UB_23      0.1459828000
_diffrn_orient_matrix_UB_31      -0.0921208000
_diffrn_orient_matrix_UB_32      -0.0832427000
_diffrn_orient_matrix_UB_33      -0.0464700000
_diffrn_oxdiff_digest_frames     
;
0162839c33c6544cb8aab7240d5ea8c1a6000626823
;
_diffrn_oxdiff_digest_hkl        
;
01b0c28d0d3de0d5ee13efe3726d93b22d2599
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2487
_reflns_number_total             2936
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_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 (Sheldrick, 2008)'
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2936
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0565
_refine_ls_restrained_S_all      1.068
_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)+(0.1022P)²+0.2108P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1562
_refine_ls_wR_factor_ref         0.1644
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
S1 S 0.37583(5) 0.22966(3) 0.46767(5) 0.0644(2) Uani 1 1 d . . . . .
C1 C 0.30209(18) 0.13950(11) 0.35917(18) 0.0492(4) Uani 1 1 d . . . . .
C2 C 0.3225(2) 0.05582(13) 0.4140(2) 0.0603(5) Uani 1 1 d . . . . .
H2 H 0.3713 0.0467 0.5081 0.072 Uiso 1 1 calc R . . . .
O3 O 0.4465(2) 0.28623(11) 0.3961(2) 0.0928(6) Uani 1 1 d . . . . .
C4 C 0.2277(2) 0.15425(13) 0.2202(2) 0.0611(5) Uani 1 1 d . . . . .
H4 H 0.2148 0.2110 0.1846 0.073 Uiso 1 1 calc R . . . .
O5 O 0.4580(2) 0.19697(14) 0.60166(19) 0.1007(6) Uani 1 1 d . . . . .
C6 C -0.1972(2) 0.10896(16) 0.3611(2) 0.0712(6) Uani 1 1 d . . . . .
C7 C 0.2687(2) -0.01401(13) 0.3258(3) 0.0719(6) Uani 1 1 d . . . . .
H7 H 0.2831 -0.0710 0.3602 0.086 Uiso 1 1 calc R . . . .
C8 C 0.1941(2) 0.00033(15) 0.1875(3) 0.0748(6) Uani 1 1 d . . . . .
H8 H 0.1576 -0.0471 0.1290 0.090 Uiso 1 1 calc R . . . .
C9 C -0.0161(3) 0.22946(15) 0.4384(3) 0.0772(6) Uani 1 1 d . . . . .
H9 H -0.0406 0.2565 0.3515 0.093 Uiso 1 1 calc R . . . .
C10 C 0.1731(2) 0.08376(17) 0.1353(2) 0.0745(6) Uani 1 1 d . . . . .
H10 H 0.1216 0.0928 0.0418 0.089 Uiso 1 1 calc R . . . .
C11 C -0.1656(3) -0.01976(18) 0.2378(3) 0.0842(7) Uani 1 1 d . . . . .
H11 H -0.1048 -0.0609 0.2178 0.101 Uiso 1 1 calc R . . . .
C12 C 0.2248(3) 0.29154(16) 0.4792(3) 0.0815(7) Uani 1 1 d . . . . .
H12A H 0.2597 0.3374 0.5482 0.098 Uiso 1 1 calc R . . . .
H12B H 0.1793 0.3198 0.3901 0.098 Uiso 1 1 calc R . . . .
C13 C -0.1335(3) 0.1802(2) 0.4675(3) 0.0964(9) Uani 1 1 d . . . . .
H13A H -0.2092 0.2209 0.4689 0.116 Uiso 1 1 calc R . . . .
H13B H -0.0965 0.1538 0.5592 0.116 Uiso 1 1 calc R . . . .
C14 C -0.3441(3) 0.1034(2) 0.2937(3) 0.0822(7) Uani 1 1 d . . . . .
H14 H -0.4050 0.1459 0.3101 0.099 Uiso 1 1 calc R . . . .
C15 C -0.1094(2) 0.04722(17) 0.3295(3) 0.0781(6) Uani 1 1 d . . . . .
H15 H -0.0101 0.0511 0.3713 0.094 Uiso 1 1 calc R . . . .
C16 C 0.1154(3) 0.24017(16) 0.5163(3) 0.0761(6) Uani 1 1 d . . . . .
H16 H 0.1433 0.2132 0.6033 0.091 Uiso 1 1 calc R . . . .
C17 C -0.4011(3) 0.0358(2) 0.2028(3) 0.0930(9) Uani 1 1 d . . . . .
H17 H -0.5003 0.0322 0.1601 0.112 Uiso 1 1 calc R . . . .
C18 C -0.3134(3) -0.0257(2) 0.1751(3) 0.0911(8) Uani 1 1 d . . . . .
H18 H -0.3525 -0.0716 0.1142 0.109 Uiso 1 1 calc R . . . .


_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
S1 C1 1.7635(17) . ?
S1 O3 1.4372(19) . ?
S1 O5 1.4280(19) . ?
S1 C12 1.789(3) . ?
C1 C2 1.380(2) . ?
C1 C4 1.381(3) . ?
C2 C7 1.381(3) . ?
C4 C10 1.373(3) . ?
C6 C13 1.517(4) . ?
C6 C14 1.384(3) . ?
C6 C15 1.379(3) . ?
C7 C8 1.374(4) . ?
C8 C10 1.367(4) . ?
C9 C13 1.478(4) . ?
C9 C16 1.288(4) . ?
C11 C15 1.371(4) . ?
C11 C18 1.386(4) . ?
C12 C16 1.468(4) . ?
C14 C17 1.375(4) . ?
C17 C18 1.360(4) . ?

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
C1 S1 C12 105.58(10) . . ?
O3 S1 C1 108.73(10) . . ?
O3 S1 C12 104.90(13) . . ?
O5 S1 C1 108.32(10) . . ?
O5 S1 O3 118.14(13) . . ?
O5 S1 C12 110.46(14) . . ?
C2 C1 S1 119.47(14) . . ?
C2 C1 C4 121.45(17) . . ?
C4 C1 S1 119.06(14) . . ?
C1 C2 C7 118.45(19) . . ?
C10 C4 C1 118.92(19) . . ?
C14 C6 C13 121.4(2) . . ?
C15 C6 C13 120.5(2) . . ?
C15 C6 C14 118.1(2) . . ?
C8 C7 C2 120.3(2) . . ?
C10 C8 C7 120.48(19) . . ?
C16 C9 C13 129.1(3) . . ?
C8 C10 C4 120.4(2) . . ?
C15 C11 C18 119.6(3) . . ?
C16 C12 S1 114.88(19) . . ?
C9 C13 C6 113.1(2) . . ?
C17 C14 C6 120.8(3) . . ?
C11 C15 C6 121.3(2) . . ?
C9 C16 C12 125.3(3) . . ?
C18 C17 C14 120.4(2) . . ?
C17 C18 C11 119.7(3) . . ?

_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 1.379
_oxdiff_exptl_absorpt_empirical_full_min 0.720
####################################################################### 
# 
# 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_a-4-2no
_database_code_depnum_ccdc_archive 'CCDC 2369001'
loop_
_audit_author_name
_audit_author_address
dd
;fbdb
China
;
_audit_update_record             
;
2024-07-09 deposited with the CCDC.	2025-03-13 downloaded from the CCDC.
;
_audit_creation_date             2024-07-08
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H19 N3 O4'
_chemical_formula_sum            'C19 H19 N3 O4'
_chemical_formula_weight         353.37
_chemical_absolute_configuration ad
_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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.7943(3)
_cell_length_b                   14.7109(3)
_cell_length_c                   17.1758(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3485.43(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    13288
_cell_measurement_temperature    99.98(10)
_cell_measurement_theta_max      73.1170
_cell_measurement_theta_min      4.3900
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25393
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.705
_diffrn_reflns_theta_min         3.956
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     70.00 103.00   0.50    0.22    --   99.00 -77.00-120.00   66
  2  ω     49.00  91.00   0.50    0.22    --   99.00 -77.00-150.00   84
  3  ω     26.00  57.00   0.50    0.22    --   99.00 -77.00-120.00   62
  4  ω     31.00  70.00   0.50    0.22    --   99.00 -61.00 -90.00   78
  5  ω     27.00  52.00   0.50    0.22    --   99.00 -45.00 -30.00   50
  6  ω     27.00  53.00   0.50    0.22    --   99.00 -45.00   0.00   52
  7  ω     26.00  71.00   0.50    0.22    --   99.00 -61.00   0.00   90
  8  ω     27.00  52.00   0.50    0.22    --   99.00 -45.00-120.00   50
  9  ω     34.00  73.00   0.50    0.22    --   99.00 -61.00  30.00   78
 10  ω     27.00  52.00   0.50    0.22    --   99.00 -45.00  60.00   50
 11  ω     27.00  52.00   0.50    0.22    --   99.00 -45.00 120.00   50
 12  ω     47.00  73.00   0.50    0.22    --   99.00 -61.00 150.00   52
 13  ω     32.00  85.00   0.50    0.06    --   45.37  37.00-150.00  106
 14  ω     87.00 118.00   0.50    0.06    --   45.37  37.00-150.00   62
 15  ω     27.00  52.00   0.50    0.22    --   99.00 -45.00 -90.00   50
 16  ω     32.00  74.00   0.50    0.22    --   99.00 -94.00-120.00   84
 17  ω     33.00  93.00   0.50    0.22    --   99.00-110.00-162.00  120
 18  ω     29.00 110.00   0.50    0.22    --   99.00-125.00-120.00  162
 19  ω     73.00 120.00   0.50    0.22    --   99.00-137.00 124.00   94
 20  ω     29.00  66.00   0.50    0.22    --   99.00-137.00 124.00   74
 21  ω   -120.00 -45.00   0.50    0.06    --  -45.37 -16.00 -13.00  150
 22  ω   -175.00-102.00   0.50    0.22    --  -99.00 -16.00 -13.00  146
 23  ω    -61.00 -27.00   0.50    0.22    --  -99.00  61.00 120.00   68
 24  ω    -65.00 -26.00   0.50    0.22    --  -99.00  61.00 -30.00   78
 25  ω    -25.00  29.00   0.50    0.06    --  -45.37  37.00 -90.00  108
 26  ω    -83.00 -48.00   0.50    0.06    --  -45.37 125.00 -60.00   70
 27  ω    -65.00 -36.00   0.50    0.22    --  -99.00 125.00-120.00   58
 28  ω   -101.00 -76.00   0.50    0.22    --  -99.00 125.00-120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0451927000
_diffrn_orient_matrix_UB_12      -0.0070242000
_diffrn_orient_matrix_UB_13      0.0818054000
_diffrn_orient_matrix_UB_21      0.0994599000
_diffrn_orient_matrix_UB_22      -0.0209280000
_diffrn_orient_matrix_UB_23      -0.0367130000
_diffrn_orient_matrix_UB_31      0.0234098000
_diffrn_orient_matrix_UB_32      0.1023341000
_diffrn_orient_matrix_UB_33      -0.0019490000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.777
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.961
_reflns_number_gt                6034
_reflns_number_total             6847
_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 1.171.43.92a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.92a 64-bit (release 05-10-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 
;
 Flack x determined using 2395 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(10)
_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     509
_refine_ls_number_reflns         6847
_refine_ls_number_restraints     479
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0468
_refine_ls_restrained_S_all      1.043
_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)+(0.0728P)²+0.7210P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1294
_refine_special_details          ?
_olex2_refinement_description    
;
1. 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 O(H) groups
2. Restrained distances
 O6-C48 \\sim O6A-C48
 with sigma of 0.02
 O5-C48 \\sim O5A-C48
 with sigma of 0.02
 O3-C14 \\sim O3A-C14
 with sigma of 0.02
 O4-C14 \\sim O4A-C14
 with sigma of 0.02
3. Rigid bond restraints
 C48, O5A
 with sigma for 1-2 distances of 0.0008 and sigma for 1-3 distances of 0.0008
4. Uiso/Uaniso restraints and constraints
O5A \\sim C48: within 2A with sigma of 0.0008 and sigma for terminal atoms of
0.0016 within 2A
5. Rigid body (RIGU) restrains
 O5A, O6, C48, O5, C47, O6A, N4, C46, C43, C45, H46, C34, C44, H45, N5, N6,
 H34, H44, C28, C35, C29, C32, O7, O8, C36, C40, H29, C30, C31, H32A, H32B, H7,
 H36, C37, C39, H40, H30A, H30B, H31A, H31B, H37, C38, C41, H38, H41A, H41B,
 H41C
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.008
 O4, O1, C15, C16, N1, H16, C17, N2, C1, C8, H17A, H17B, C18, O2, C19, C2, C6,
 H8, C9, H18A, H18B, H2, H19A, H19B, H2A, C3, C5, H6, N3, C10, C4, C7, H5, C13,
 H10, C11, H4, H7A, H7B, H7C, C12, C14, H11, H12, O4A, O3A, O3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.008
6. Others
 Sof(O5A)=Sof(O6A)=1-FVAR(1)
 Sof(O6)=Sof(O5)=FVAR(1)
 Sof(O4A)=Sof(O3A)=1-FVAR(2)
 Sof(O3)=Sof(O4)=FVAR(2)
7.a Ternary CH refined with riding coordinates:
 C8(H8), C16(H16), C29(H29), C34(H34)
7.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C30(H30A,H30B), C31(H31A,
 H31B), C32(H32A,H32B)
7.c Aromatic/amide H refined with riding coordinates:
 C2(H2A), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C36(H36),
 C37(H37), C38(H38), C40(H40), C44(H44), C45(H45), C46(H46)
7.d Tetrahedral OH refined with riding coordinates:
 O2(H2), O7(H7)
7.e Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C41(H41A,H41B,H41C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.31349(17) 0.23564(18) 0.33980(14) 0.0394(5) Uani 1 1 d . . . . .
O2 O 0.48743(19) 0.44786(16) 0.48042(14) 0.0404(6) Uani 1 1 d . . . . .
H2 H 0.486378 0.501294 0.463208 0.061 Uiso 1 1 calc R U . . .
O3 O 0.2449(6) 0.2310(4) 0.6070(7) 0.027(4) Uani 0.59(13) 1 d D . P A 1
O4 O 0.2996(13) 0.2462(9) 0.7294(5) 0.030(4) Uani 0.59(13) 1 d D . P A 1
N1 N 0.46649(18) 0.23343(18) 0.39447(15) 0.0296(5) Uani 1 1 d . . . . .
N2 N 0.4881(2) 0.38710(19) 0.41857(16) 0.0326(5) Uani 1 1 d . . . . .
N3 N 0.42551(18) 0.26782(18) 0.55179(15) 0.0286(5) Uani 1 1 d . . . . .
C1 C 0.4876(2) 0.1378(2) 0.39429(19) 0.0327(6) Uani 1 1 d . . . . .
C2 C 0.5846(3) 0.1112(2) 0.3946(2) 0.0413(8) Uani 1 1 d . . . . .
H2A H 0.634078 0.155888 0.390714 0.050 Uiso 1 1 calc R U . . .
C3 C 0.6096(3) 0.0199(3) 0.4004(3) 0.0476(9) Uani 1 1 d . . . . .
C4 C 0.5365(3) -0.0440(3) 0.4049(2) 0.0473(8) Uani 1 1 d . . . . .
H4 H 0.552471 -0.106642 0.409390 0.057 Uiso 1 1 calc R U . . .
C5 C 0.4404(3) -0.0178(3) 0.4029(3) 0.0469(8) Uani 1 1 d . . . . .
H5 H 0.391143 -0.062894 0.404486 0.056 Uiso 1 1 calc R U . . .
C6 C 0.4144(3) 0.0727(3) 0.3985(2) 0.0417(8) Uani 1 1 d . . . . .
H6 H 0.348074 0.090180 0.398373 0.050 Uiso 1 1 calc R U . . .
C7 C 0.7152(3) -0.0077(3) 0.4043(4) 0.0722(15) Uani 1 1 d . . . . .
H7A H 0.731942 -0.042997 0.357855 0.108 Uiso 1 1 calc R U . . .
H7B H 0.726044 -0.044828 0.450895 0.108 Uiso 1 1 calc R U . . .
H7C H 0.755860 0.046824 0.406783 0.108 Uiso 1 1 calc R U . . .
C8 C 0.5273(2) 0.2943(2) 0.44040(18) 0.0300(6) Uani 1 1 d . . . . .
H8 H 0.596724 0.288508 0.424255 0.036 Uiso 1 1 calc R U . . .
C9 C 0.5169(2) 0.2767(2) 0.52662(18) 0.0295(6) Uani 1 1 d . . . . .
C10 C 0.5980(2) 0.2695(2) 0.57426(19) 0.0327(6) Uani 1 1 d . . . . .
H10 H 0.661476 0.273075 0.553089 0.039 Uiso 1 1 calc R U . . .
C11 C 0.5839(2) 0.2571(2) 0.65305(19) 0.0333(7) Uani 1 1 d . . . . .
H11 H 0.637583 0.252064 0.687417 0.040 Uiso 1 1 calc R U . . .
C12 C 0.4893(2) 0.2521(2) 0.68118(18) 0.0301(6) Uani 1 1 d . . . . .
H12 H 0.477141 0.246083 0.735373 0.036 Uiso 1 1 calc R U . . .
C13 C 0.4130(2) 0.2561(2) 0.62822(18) 0.0283(6) Uani 1 1 d . . . . .
C14 C 0.3090(2) 0.2445(2) 0.65580(18) 0.0302(6) Uani 1 1 d D . . . .
C15 C 0.3812(2) 0.2727(2) 0.37222(18) 0.0336(6) Uani 1 1 d . . . . .
C16 C 0.3851(2) 0.3723(2) 0.3907(2) 0.0374(7) Uani 1 1 d . . . . .
H16 H 0.337823 0.387717 0.432795 0.045 Uiso 1 1 calc R U . . .
C17 C 0.3716(3) 0.4353(3) 0.3209(3) 0.0509(9) Uani 1 1 d . . . . .
H17A H 0.360176 0.399638 0.272844 0.061 Uiso 1 1 calc R U . . .
H17B H 0.315764 0.476465 0.329230 0.061 Uiso 1 1 calc R U . . .
C18 C 0.4650(3) 0.4890(3) 0.3146(3) 0.0511(9) Uani 1 1 d . . . . .
H18A H 0.480152 0.503317 0.259635 0.061 Uiso 1 1 calc R U . . .
H18B H 0.460732 0.546444 0.344478 0.061 Uiso 1 1 calc R U . . .
C19 C 0.5404(3) 0.4264(2) 0.3491(2) 0.0401(8) Uani 1 1 d . . . . .
H19A H 0.559206 0.378264 0.311776 0.048 Uiso 1 1 calc R U . . .
H19B H 0.598960 0.460460 0.365184 0.048 Uiso 1 1 calc R U . . .
O6 O 0.3117(2) 0.7338(3) 0.39517(18) 0.0441(9) Uani 0.942(8) 1 d D . P B 1
O5 O 0.36963(18) 0.7500(3) 0.27447(14) 0.0423(10) Uani 0.942(8) 1 d D . P B 1
O8 O 0.37722(16) 0.69425(16) 0.66178(14) 0.0366(5) Uani 1 1 d . . . . .
O7 O 0.62457(18) 0.53916(16) 0.52483(14) 0.0384(5) Uani 1 1 d . . . . .
H7 H 0.624814 0.485004 0.540334 0.058 Uiso 1 1 calc R U . . .
N5 N 0.52483(18) 0.73707(18) 0.60912(15) 0.0288(5) Uani 1 1 d . . . . .
N6 N 0.58941(19) 0.59572(18) 0.58424(15) 0.0310(6) Uani 1 1 d . . . . .
N4 N 0.49592(19) 0.71260(17) 0.45127(15) 0.0296(5) Uani 1 1 d . . . . .
C28 C 0.4528(2) 0.6774(2) 0.62827(19) 0.0314(6) Uani 1 1 d . . . . .
C29 C 0.4837(2) 0.5826(2) 0.6042(2) 0.0349(7) Uani 1 1 d . . . . .
H29 H 0.446397 0.562138 0.557456 0.042 Uiso 1 1 calc R U . . .
C30 C 0.4805(3) 0.5108(3) 0.6678(2) 0.0451(8) Uani 1 1 d . . . . .
H30A H 0.447643 0.455179 0.648978 0.054 Uiso 1 1 calc R U . . .
H30B H 0.445475 0.533869 0.714091 0.054 Uiso 1 1 calc R U . . .
C31 C 0.5879(3) 0.4909(3) 0.6878(3) 0.0492(9) Uani 1 1 d . . . . .
H31A H 0.596527 0.483615 0.744694 0.059 Uiso 1 1 calc R U . . .
H31B H 0.610227 0.434771 0.661508 0.059 Uiso 1 1 calc R U . . .
C32 C 0.6428(3) 0.5722(2) 0.6586(2) 0.0382(7) Uani 1 1 d . . . . .
H32A H 0.711435 0.556969 0.648030 0.046 Uiso 1 1 calc R U . . .
H32B H 0.640031 0.622997 0.696383 0.046 Uiso 1 1 calc R U . . .
C34 C 0.6013(2) 0.6952(2) 0.56305(18) 0.0296(6) Uani 1 1 d . . . . .
H34 H 0.666302 0.717958 0.580038 0.036 Uiso 1 1 calc R U . . .
C35 C 0.5171(2) 0.8336(2) 0.61020(18) 0.0309(6) Uani 1 1 d . . . . .
C36 C 0.6006(2) 0.8865(2) 0.6175(2) 0.0376(7) Uani 1 1 d . . . . .
H36 H 0.661955 0.858689 0.625461 0.045 Uiso 1 1 calc R U . . .
C37 C 0.5926(3) 0.9793(2) 0.6129(2) 0.0434(8) Uani 1 1 d . . . . .
H37 H 0.649412 1.015601 0.616236 0.052 Uiso 1 1 calc R U . . .
C38 C 0.5031(3) 1.0214(2) 0.6034(2) 0.0408(7) Uani 1 1 d . . . . .
H38 H 0.499187 1.085806 0.600899 0.049 Uiso 1 1 calc R U . . .
C39 C 0.4199(3) 0.9694(2) 0.5977(2) 0.0402(7) Uani 1 1 d . . . . .
C40 C 0.4277(2) 0.8755(2) 0.6006(2) 0.0362(7) Uani 1 1 d . . . . .
H40 H 0.370947 0.839244 0.595997 0.043 Uiso 1 1 calc R U . . .
C41 C 0.3221(3) 1.0139(3) 0.5895(3) 0.0550(11) Uani 1 1 d . . . . .
H41A H 0.279444 0.974641 0.558620 0.083 Uiso 1 1 calc R U . . .
H41B H 0.329537 1.072615 0.563230 0.083 Uiso 1 1 calc R U . . .
H41C H 0.293796 1.023289 0.641156 0.083 Uiso 1 1 calc R U . . .
C43 C 0.5878(2) 0.7098(2) 0.47660(19) 0.0291(6) Uani 1 1 d . . . . .
C44 C 0.6680(2) 0.7205(2) 0.4287(2) 0.0346(7) Uani 1 1 d . . . . .
H44 H 0.731529 0.722730 0.449922 0.042 Uiso 1 1 calc R U . . .
C45 C 0.6531(2) 0.7278(3) 0.3494(2) 0.0361(7) Uani 1 1 d . . . . .
H45 H 0.706255 0.731882 0.314490 0.043 Uiso 1 1 calc R U . . .
C46 C 0.5584(2) 0.7291(2) 0.32217(19) 0.0332(7) Uani 1 1 d . . . . .
H46 H 0.545778 0.733090 0.267898 0.040 Uiso 1 1 calc R U . . .
C47 C 0.4820(2) 0.7245(2) 0.37490(18) 0.0288(6) Uani 1 1 d . . . . .
C48 C 0.3778(2) 0.7363(2) 0.34801(19) 0.0317(6) Uani 1 1 d D U . . .
O5A O 0.366(3) 0.693(4) 0.282(2) 0.0317(13) Uani 0.058(8) 1 d D U P B 2
O6A O 0.318(3) 0.784(4) 0.382(3) 0.037(12) Uani 0.058(8) 1 d D . P B 2
O4A O 0.298(2) 0.258(4) 0.7297(9) 0.067(8) Uani 0.41(13) 1 d D . P A 2
O3A O 0.2435(13) 0.2300(15) 0.6121(16) 0.078(14) Uani 0.41(13) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C15 1.217(4) . ?
O2 H2 0.8400 . ?
O2 N2 1.388(3) . ?
O3 C14 1.235(9) . ?
O4 C14 1.271(9) . ?
N1 C1 1.437(4) . ?
N1 C8 1.459(4) . ?
N1 C15 1.365(4) . ?
N2 C8 1.516(4) . ?
N2 C16 1.515(4) . ?
N2 C19 1.509(4) . ?
N3 C9 1.339(4) . ?
N3 C13 1.335(4) . ?
C1 C2 1.394(5) . ?
C1 C6 1.394(5) . ?
C2 H2A 0.9500 . ?
C2 C3 1.390(5) . ?
C3 C4 1.381(6) . ?
C3 C7 1.513(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(6) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8 1.0000 . ?
C8 C9 1.510(4) . ?
C9 C10 1.390(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.379(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.393(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(4) . ?
C13 C14 1.520(4) . ?
C14 O4A 1.294(16) . ?
C14 O3A 1.194(16) . ?
C15 C16 1.501(5) . ?
C16 H16 1.0000 . ?
C16 C17 1.527(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.515(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.510(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
O6 C48 1.220(4) . ?
O5 C48 1.284(4) . ?
O8 C28 1.217(4) . ?
O7 H7 0.8400 . ?
O7 N6 1.403(3) . ?
N5 C28 1.365(4) . ?
N5 C34 1.456(4) . ?
N5 C35 1.424(4) . ?
N6 C29 1.511(4) . ?
N6 C32 1.514(4) . ?
N6 C34 1.517(4) . ?
N4 C43 1.341(4) . ?
N4 C47 1.337(4) . ?
C28 C29 1.515(5) . ?
C29 H29 1.0000 . ?
C29 C30 1.520(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.549(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.503(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C34 H34 1.0000 . ?
C34 C43 1.512(4) . ?
C35 C36 1.396(5) . ?
C35 C40 1.389(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.372(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.390(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.384(5) . ?
C39 C40 1.387(5) . ?
C39 C41 1.505(5) . ?
C40 H40 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C43 C44 1.387(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.381(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.388(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.390(4) . ?
C47 C48 1.521(4) . ?
C48 O5A 1.30(2) . ?
C48 O6A 1.23(2) . ?

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
N2 O2 H2 109.5 . . ?
C1 N1 C8 119.0(3) . . ?
C15 N1 C1 126.0(3) . . ?
C15 N1 C8 112.8(3) . . ?
O2 N2 C8 113.2(2) . . ?
O2 N2 C16 109.1(2) . . ?
O2 N2 C19 111.2(2) . . ?
C16 N2 C8 106.5(2) . . ?
C19 N2 C8 111.7(2) . . ?
C19 N2 C16 104.7(3) . . ?
C13 N3 C9 116.9(3) . . ?
C2 C1 N1 118.0(3) . . ?
C6 C1 N1 121.7(3) . . ?
C6 C1 C2 120.2(3) . . ?
C1 C2 H2A 119.7 . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 H2A 119.7 . . ?
C2 C3 C7 120.1(4) . . ?
C4 C3 C2 118.7(4) . . ?
C4 C3 C7 121.1(4) . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.6(4) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.4(4) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 H6 120.8 . . ?
C5 C6 C1 118.5(4) . . ?
C5 C6 H6 120.8 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 N2 102.3(2) . . ?
N1 C8 H8 110.4 . . ?
N1 C8 C9 111.8(3) . . ?
N2 C8 H8 110.4 . . ?
C9 C8 N2 111.2(2) . . ?
C9 C8 H8 110.4 . . ?
N3 C9 C8 115.0(3) . . ?
N3 C9 C10 124.0(3) . . ?
C10 C9 C8 120.9(3) . . ?
C9 C10 H10 120.8 . . ?
C11 C10 C9 118.3(3) . . ?
C11 C10 H10 120.8 . . ?
C10 C11 H11 120.7 . . ?
C10 C11 C12 118.6(3) . . ?
C12 C11 H11 120.7 . . ?
C11 C12 H12 120.7 . . ?
C11 C12 C13 118.6(3) . . ?
C13 C12 H12 120.7 . . ?
N3 C13 C12 123.3(3) . . ?
N3 C13 C14 116.3(3) . . ?
C12 C13 C14 120.4(3) . . ?
O3 C14 O4 127.3(10) . . ?
O3 C14 C13 118.8(6) . . ?
O4 C14 C13 113.8(8) . . ?
O4A C14 C13 113.4(14) . . ?
O3A C14 C13 122.5(14) . . ?
O3A C14 O4A 123.9(19) . . ?
O1 C15 N1 126.9(3) . . ?
O1 C15 C16 124.2(3) . . ?
N1 C15 C16 108.9(3) . . ?
N2 C16 H16 110.5 . . ?
N2 C16 C17 106.0(3) . . ?
C15 C16 N2 103.9(3) . . ?
C15 C16 H16 110.5 . . ?
C15 C16 C17 115.0(3) . . ?
C17 C16 H16 110.5 . . ?
C16 C17 H17A 110.6 . . ?
C16 C17 H17B 110.6 . . ?
H17A C17 H17B 108.8 . . ?
C18 C17 C16 105.5(3) . . ?
C18 C17 H17A 110.6 . . ?
C18 C17 H17B 110.6 . . ?
C17 C18 H18A 111.0 . . ?
C17 C18 H18B 111.0 . . ?
H18A C18 H18B 109.0 . . ?
C19 C18 C17 103.9(3) . . ?
C19 C18 H18A 111.0 . . ?
C19 C18 H18B 111.0 . . ?
N2 C19 C18 102.4(3) . . ?
N2 C19 H19A 111.3 . . ?
N2 C19 H19B 111.3 . . ?
C18 C19 H19A 111.3 . . ?
C18 C19 H19B 111.3 . . ?
H19A C19 H19B 109.2 . . ?
N6 O7 H7 109.5 . . ?
C28 N5 C34 112.7(3) . . ?
C28 N5 C35 125.7(3) . . ?
C35 N5 C34 118.9(3) . . ?
O7 N6 C29 115.0(2) . . ?
O7 N6 C32 108.1(2) . . ?
O7 N6 C34 111.1(2) . . ?
C29 N6 C32 104.4(3) . . ?
C29 N6 C34 106.4(2) . . ?
C32 N6 C34 111.7(2) . . ?
C47 N4 C43 117.2(3) . . ?
O8 C28 N5 127.4(3) . . ?
O8 C28 C29 123.8(3) . . ?
N5 C28 C29 108.7(3) . . ?
N6 C29 C28 102.5(3) . . ?
N6 C29 H29 110.6 . . ?
N6 C29 C30 106.2(3) . . ?
C28 C29 H29 110.6 . . ?
C28 C29 C30 115.8(3) . . ?
C30 C29 H29 110.6 . . ?
C29 C30 H30A 110.7 . . ?
C29 C30 H30B 110.7 . . ?
C29 C30 C31 105.3(3) . . ?
H30A C30 H30B 108.8 . . ?
C31 C30 H30A 110.7 . . ?
C31 C30 H30B 110.7 . . ?
C30 C31 H31A 110.8 . . ?
C30 C31 H31B 110.8 . . ?
H31A C31 H31B 108.8 . . ?
C32 C31 C30 104.9(3) . . ?
C32 C31 H31A 110.8 . . ?
C32 C31 H31B 110.8 . . ?
N6 C32 H32A 111.2 . . ?
N6 C32 H32B 111.2 . . ?
C31 C32 N6 102.6(3) . . ?
C31 C32 H32A 111.2 . . ?
C31 C32 H32B 111.2 . . ?
H32A C32 H32B 109.2 . . ?
N5 C34 N6 101.5(2) . . ?
N5 C34 H34 110.5 . . ?
N5 C34 C43 112.6(2) . . ?
N6 C34 H34 110.5 . . ?
C43 C34 N6 111.0(2) . . ?
C43 C34 H34 110.5 . . ?
C36 C35 N5 119.7(3) . . ?
C40 C35 N5 120.5(3) . . ?
C40 C35 C36 119.7(3) . . ?
C35 C36 H36 120.5 . . ?
C37 C36 C35 118.9(3) . . ?
C37 C36 H36 120.5 . . ?
C36 C37 H37 119.3 . . ?
C36 C37 C38 121.4(3) . . ?
C38 C37 H37 119.3 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 119.9(3) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 C40 118.9(3) . . ?
C38 C39 C41 120.7(3) . . ?
C40 C39 C41 120.4(3) . . ?
C35 C40 H40 119.5 . . ?
C39 C40 C35 121.0(3) . . ?
C39 C40 H40 119.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N4 C43 C34 116.1(3) . . ?
N4 C43 C44 123.9(3) . . ?
C44 C43 C34 120.0(3) . . ?
C43 C44 H44 120.8 . . ?
C45 C44 C43 118.3(3) . . ?
C45 C44 H44 120.8 . . ?
C44 C45 H45 120.9 . . ?
C44 C45 C46 118.3(3) . . ?
C46 C45 H45 120.9 . . ?
C45 C46 H46 120.3 . . ?
C45 C46 C47 119.5(3) . . ?
C47 C46 H46 120.3 . . ?
N4 C47 C46 122.5(3) . . ?
N4 C47 C48 116.6(3) . . ?
C46 C47 C48 120.9(3) . . ?
O6 C48 O5 126.4(3) . . ?
O6 C48 C47 120.1(3) . . ?
O5 C48 C47 113.5(3) . . ?
O5A C48 C47 109.1(18) . . ?
O6A C48 C47 124(2) . . ?
O6A C48 O5A 127(3) . . ?

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
O1 C15 C16 N2 -171.5(3) . . . . ?
O1 C15 C16 C17 -56.1(5) . . . . ?
O2 N2 C8 N1 143.4(2) . . . . ?
O2 N2 C8 C9 23.9(3) . . . . ?
O2 N2 C16 C15 -140.9(3) . . . . ?
O2 N2 C16 C17 97.5(3) . . . . ?
O2 N2 C19 C18 -78.9(3) . . . . ?
N1 C1 C2 C3 175.0(3) . . . . ?
N1 C1 C6 C5 -176.1(3) . . . . ?
N1 C8 C9 N3 -46.0(4) . . . . ?
N1 C8 C9 C10 133.1(3) . . . . ?
N1 C15 C16 N2 5.9(4) . . . . ?
N1 C15 C16 C17 121.3(3) . . . . ?
N2 C8 C9 N3 67.7(3) . . . . ?
N2 C8 C9 C10 -113.2(3) . . . . ?
N2 C16 C17 C18 -3.9(4) . . . . ?
N3 C9 C10 C11 -3.5(5) . . . . ?
N3 C13 C14 O3 12.3(5) . . . . ?
N3 C13 C14 O4 -170.8(7) . . . . ?
N3 C13 C14 O4A -162(3) . . . . ?
N3 C13 C14 O3A 13.4(13) . . . . ?
C1 N1 C8 N2 174.5(2) . . . . ?
C1 N1 C8 C9 -66.4(3) . . . . ?
C1 N1 C15 O1 -9.7(5) . . . . ?
C1 N1 C15 C16 173.0(3) . . . . ?
C1 C2 C3 C4 0.9(6) . . . . ?
C1 C2 C3 C7 -177.2(4) . . . . ?
C2 C1 C6 C5 0.0(6) . . . . ?
C2 C3 C4 C5 0.6(7) . . . . ?
C3 C4 C5 C6 -1.8(7) . . . . ?
C4 C5 C6 C1 1.5(6) . . . . ?
C6 C1 C2 C3 -1.1(6) . . . . ?
C7 C3 C4 C5 178.7(5) . . . . ?
C8 N1 C1 C2 -37.8(4) . . . . ?
C8 N1 C1 C6 138.3(3) . . . . ?
C8 N1 C15 O1 -172.9(3) . . . . ?
C8 N1 C15 C16 9.8(4) . . . . ?
C8 N2 C16 C15 -18.4(3) . . . . ?
C8 N2 C16 C17 -140.0(3) . . . . ?
C8 N2 C19 C18 153.6(3) . . . . ?
C8 C9 C10 C11 177.5(3) . . . . ?
C9 N3 C13 C12 -0.5(5) . . . . ?
C9 N3 C13 C14 -179.1(3) . . . . ?
C9 C10 C11 C12 0.2(5) . . . . ?
C10 C11 C12 C13 2.6(5) . . . . ?
C11 C12 C13 N3 -2.6(5) . . . . ?
C11 C12 C13 C14 175.9(3) . . . . ?
C12 C13 C14 O3 -166.3(4) . . . . ?
C12 C13 C14 O4 10.6(8) . . . . ?
C12 C13 C14 O4A 19(3) . . . . ?
C12 C13 C14 O3A -165.2(13) . . . . ?
C13 N3 C9 C8 -177.3(3) . . . . ?
C13 N3 C9 C10 3.6(5) . . . . ?
C15 N1 C1 C2 159.9(3) . . . . ?
C15 N1 C1 C6 -23.9(5) . . . . ?
C15 N1 C8 N2 -21.0(3) . . . . ?
C15 N1 C8 C9 98.1(3) . . . . ?
C15 C16 C17 C18 -118.1(4) . . . . ?
C16 N2 C8 N1 23.5(3) . . . . ?
C16 N2 C8 C9 -96.0(3) . . . . ?
C16 N2 C19 C18 38.8(3) . . . . ?
C16 C17 C18 C19 27.9(4) . . . . ?
C17 C18 C19 N2 -41.2(4) . . . . ?
C19 N2 C8 N1 -90.2(3) . . . . ?
C19 N2 C8 C9 150.3(3) . . . . ?
C19 N2 C16 C15 100.0(3) . . . . ?
C19 N2 C16 C17 -21.6(3) . . . . ?
O8 C28 C29 N6 -166.6(3) . . . . ?
O8 C28 C29 C30 -51.5(5) . . . . ?
O7 N6 C29 C28 -147.9(3) . . . . ?
O7 N6 C29 C30 90.1(3) . . . . ?
O7 N6 C32 C31 -82.4(3) . . . . ?
O7 N6 C34 N5 154.5(2) . . . . ?
O7 N6 C34 C43 34.6(3) . . . . ?
N5 C28 C29 N6 10.8(3) . . . . ?
N5 C28 C29 C30 126.0(3) . . . . ?
N5 C34 C43 N4 -33.5(4) . . . . ?
N5 C34 C43 C44 145.7(3) . . . . ?
N5 C35 C36 C37 175.4(3) . . . . ?
N5 C35 C40 C39 -176.8(3) . . . . ?
N6 C29 C30 C31 5.0(4) . . . . ?
N6 C34 C43 N4 79.5(3) . . . . ?
N6 C34 C43 C44 -101.3(3) . . . . ?
N4 C43 C44 C45 -5.0(5) . . . . ?
N4 C47 C48 O6 -0.7(5) . . . . ?
N4 C47 C48 O5 178.1(3) . . . . ?
N4 C47 C48 O5A -141(3) . . . . ?
N4 C47 C48 O6A 43(4) . . . . ?
C28 N5 C34 N6 -22.8(3) . . . . ?
C28 N5 C34 C43 96.0(3) . . . . ?
C28 N5 C35 C36 156.7(3) . . . . ?
C28 N5 C35 C40 -26.1(5) . . . . ?
C28 C29 C30 C31 -108.0(3) . . . . ?
C29 N6 C32 C31 40.6(3) . . . . ?
C29 N6 C34 N5 28.6(3) . . . . ?
C29 N6 C34 C43 -91.3(3) . . . . ?
C29 C30 C31 C32 20.1(4) . . . . ?
C30 C31 C32 N6 -37.2(4) . . . . ?
C32 N6 C29 C28 93.8(3) . . . . ?
C32 N6 C29 C30 -28.1(3) . . . . ?
C32 N6 C34 N5 -84.8(3) . . . . ?
C32 N6 C34 C43 155.3(3) . . . . ?
C34 N5 C28 O8 -174.9(3) . . . . ?
C34 N5 C28 C29 7.8(4) . . . . ?
C34 N5 C35 C36 -43.4(4) . . . . ?
C34 N5 C35 C40 133.8(3) . . . . ?
C34 N6 C29 C28 -24.5(3) . . . . ?
C34 N6 C29 C30 -146.4(3) . . . . ?
C34 N6 C32 C31 155.1(3) . . . . ?
C34 C43 C44 C45 175.9(3) . . . . ?
C35 N5 C28 O8 -13.9(5) . . . . ?
C35 N5 C28 C29 168.8(3) . . . . ?
C35 N5 C34 N6 174.8(2) . . . . ?
C35 N5 C34 C43 -66.4(3) . . . . ?
C35 C36 C37 C38 1.9(6) . . . . ?
C36 C35 C40 C39 0.4(5) . . . . ?
C36 C37 C38 C39 -0.6(6) . . . . ?
C37 C38 C39 C40 -0.8(6) . . . . ?
C37 C38 C39 C41 178.5(4) . . . . ?
C38 C39 C40 C35 0.9(6) . . . . ?
C40 C35 C36 C37 -1.7(5) . . . . ?
C41 C39 C40 C35 -178.4(4) . . . . ?
C43 N4 C47 C46 3.4(5) . . . . ?
C43 N4 C47 C48 -174.5(3) . . . . ?
C43 C44 C45 C46 3.5(5) . . . . ?
C44 C45 C46 C47 1.0(5) . . . . ?
C45 C46 C47 N4 -4.7(5) . . . . ?
C45 C46 C47 C48 173.2(3) . . . . ?
C46 C47 C48 O6 -178.6(4) . . . . ?
C46 C47 C48 O5 0.2(5) . . . . ?
C46 C47 C48 O5A 41(3) . . . . ?
C46 C47 C48 O6A -135(4) . . . . ?
C47 N4 C43 C34 -179.3(3) . . . . ?
C47 N4 C43 C44 1.5(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 1.250
_oxdiff_exptl_absorpt_empirical_full_min 0.787
####################################################################### 
# 
# 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_240708_zcg03123_0m
_database_code_depnum_ccdc_archive 'CCDC 2369003'
loop_
_audit_author_name
_audit_author_address
'Chenggong Zheng'
;Zhejiang University 
China
;
_audit_update_record             
;
2024-07-09 deposited with the CCDC.	2025-03-13 downloaded from the CCDC.
;
_audit_creation_date             2024-07-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H39 Co N4 O'
_chemical_formula_sum            'C31 H40 Co N4 O'
_chemical_formula_weight         543.60
_chemical_absolute_configuration ad
_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 0.0137 0.0067 '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 -0.6628 2.9049 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.7954(14)
_cell_length_b                   11.5740(15)
_cell_length_c                   47.361(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5917.6(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      57.384
_cell_measurement_theta_min      3.247
_shelx_estimated_absorpt_T_max   0.879
_shelx_estimated_absorpt_T_min   0.712
_exptl_absorpt_coefficient_mu    3.317
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6038
_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 0.0942 after correction.
The Ratio of minimum to maximum transmission is 0.8030.
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    1.220
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2312
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0812
_diffrn_reflns_av_unetI/netI     0.0751
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       61
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_number            82640
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.625
_diffrn_reflns_theta_min         3.247
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'zju Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.24954300000000001
_diffrn_source_voltage           69.9
_reflns_Friedel_coverage         0.776
_reflns_Friedel_fraction_full    0.963
_reflns_Friedel_fraction_max     0.966
_reflns_number_gt                10637
_reflns_number_total             13311
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.035(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     684
_refine_ls_number_reflns         13311
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0427
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0551P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1078
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.965(5)
 0.035(5)
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 O(H) groups
3.a Rotating group:
 O1(H1), O2(H2)
3.b Ternary CH refined with riding coordinates:
 C29(H29), C60(H60), C57(H57), C10(H10), C41(H41), C42(H42), C11(H11), C26(H26)
3.c Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B), C9(H9A,H9B)
3.d Aromatic/amide H refined with riding coordinates:
 C54(H54), C15(H15), C39(H39), C53(H53), C55(H55), C19(H19), C22(H22),
 C18(H18), C7(H7), C6(H6), C8(H8), C16(H16), C46(H46), C17(H17), C23(H23),
 C37(H37), C24(H24), C50(H50), C38(H38), C48(H48), C49(H49), C47(H47)
3.e Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C1(H1A,H1B,H1C), C30(H30A,H30B,H30C), C61(H61A,H61B,
 H61C), C32(H32A,H32B,H32C), C62(H62A,H62B,H62C), C31(H31A,H31B,H31C), C27(H27A,
 H27B,H27C), C44(H44A,H44B,H44C), C43(H43A,H43B,H43C), C12(H12A,H12B,H12C),
 C59(H59A,H59B,H59C), C13(H13A,H13B,H13C), C58(H58A,H58B,H58C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.31730(4) 0.03040(4) 0.67084(2) 0.02955(12) Uani 1 1 d . . . . .
Co2 Co 0.70159(4) 0.52258(4) 0.57103(2) 0.02952(12) Uani 1 1 d . . . . .
N6 N 0.6970(3) 0.5254(2) 0.53233(5) 0.0314(6) Uani 1 1 d . . . . .
N2 N 0.4713(2) 0.0306(2) 0.68720(5) 0.0300(6) Uani 1 1 d . . . . .
N5 N 0.6871(3) 0.3622(2) 0.56470(5) 0.0298(6) Uani 1 1 d . . . . .
N1 N 0.3527(3) -0.1301(2) 0.66802(6) 0.0310(6) Uani 1 1 d . . . . .
N3 N 0.3255(3) 0.1895(2) 0.68091(6) 0.0348(6) Uani 1 1 d . . . . .
O1 O 0.1564(3) 0.0406(3) 0.64762(7) 0.0624(8) Uani 1 1 d . . . . .
H1 H 0.086862 0.072670 0.652601 0.094 Uiso 1 1 d R U . . .
O2 O 0.6966(3) 0.5243(2) 0.61489(6) 0.0594(8) Uani 1 1 d . . . . .
H2 H 0.707632 0.583082 0.626038 0.089 Uiso 1 1 d R U . . .
N4 N 0.4338(3) 0.3360(3) 0.70009(7) 0.0423(7) Uani 1 1 d . . . . .
N7 N 0.7198(3) 0.6840(2) 0.56543(6) 0.0340(7) Uani 1 1 d . . . . .
C54 C 0.6789(4) 0.1166(3) 0.63007(8) 0.0448(9) Uani 1 1 d . . . . .
H54 H 0.677087 0.060859 0.644788 0.054 Uiso 1 1 calc R U . . .
N8 N 0.7314(3) 0.8348(3) 0.53557(6) 0.0455(8) Uani 1 1 d . . . . .
C51 C 0.6830(3) 0.2757(3) 0.58644(7) 0.0302(7) Uani 1 1 d . . . . .
C4 C 0.5227(3) 0.1317(3) 0.69663(7) 0.0337(8) Uani 1 1 d . . . . .
C14 C 0.5436(4) 0.4013(3) 0.70634(8) 0.0387(8) Uani 1 1 d . . . . .
C56 C 0.7957(3) 0.2359(3) 0.59786(7) 0.0332(7) Uani 1 1 d . . . . .
C3 C 0.5367(3) -0.0713(3) 0.68864(7) 0.0318(7) Uani 1 1 d . . . . .
C45 C 0.7051(4) 0.8982(3) 0.51024(8) 0.0436(9) Uani 1 1 d . . . . .
C21 C 0.2780(3) -0.2687(3) 0.63210(8) 0.0390(8) Uani 1 1 d . . . . .
C2 C 0.4623(3) -0.1644(3) 0.67807(7) 0.0335(8) Uani 1 1 d . . . . .
C33 C 0.6794(4) 0.3288(3) 0.53777(7) 0.0386(8) Uani 1 1 d . . . . .
C35 C 0.7029(4) 0.6283(3) 0.51796(7) 0.0370(8) Uani 1 1 d . . . . .
C15 C 0.6310(4) 0.4213(3) 0.68581(8) 0.0448(9) Uani 1 1 d . . . . .
H15 H 0.619278 0.392131 0.667255 0.054 Uiso 1 1 calc R U . . .
C34 C 0.6839(4) 0.4227(3) 0.51821(7) 0.0388(8) Uani 1 1 d . . . . .
C39 C 0.6987(5) 0.6306(3) 0.48875(8) 0.0528(11) Uani 1 1 d . . . . .
H39 H 0.702469 0.701659 0.478760 0.063 Uiso 1 1 calc R U . . .
C53 C 0.5698(4) 0.1577(3) 0.61885(8) 0.0430(9) Uani 1 1 d . . . . .
H53 H 0.493358 0.129991 0.626107 0.052 Uiso 1 1 calc R U . . .
C40 C 0.7260(4) 0.8892(3) 0.56354(8) 0.0447(10) Uani 1 1 d . . . . .
H40A H 0.644496 0.925840 0.566917 0.054 Uiso 1 1 calc R U . . .
H40B H 0.792070 0.947859 0.565818 0.054 Uiso 1 1 calc R U . . .
C52 C 0.5688(3) 0.2386(3) 0.59718(8) 0.0362(8) Uani 1 1 d . . . . .
C29 C 0.3781(4) -0.2318(4) 0.61139(9) 0.0475(10) Uani 1 1 d . . . . .
H29 H 0.456876 -0.225129 0.622375 0.057 Uiso 1 1 calc R U . . .
C55 C 0.7905(4) 0.1562(3) 0.61999(8) 0.0402(9) Uani 1 1 d . . . . .
H55 H 0.865311 0.129020 0.628205 0.048 Uiso 1 1 calc R U . . .
C28 C 0.0300(5) -0.1336(5) 0.70973(11) 0.0758(16) Uani 1 1 d . . . . .
H28A H 0.016188 -0.080139 0.693998 0.114 Uiso 1 1 calc R U . . .
H28B H 0.028005 -0.090845 0.727578 0.114 Uiso 1 1 calc R U . . .
H28C H -0.035065 -0.192635 0.709793 0.114 Uiso 1 1 calc R U . . .
C19 C 0.5592(4) 0.4437(3) 0.73344(8) 0.0480(10) Uani 1 1 d . . . . .
H19 H 0.498592 0.429830 0.747575 0.058 Uiso 1 1 calc R U . . .
C60 C 0.4481(3) 0.2873(3) 0.58615(9) 0.0452(10) Uani 1 1 d . . . . .
H60 H 0.468265 0.348993 0.572112 0.054 Uiso 1 1 calc R U . . .
C57 C 0.9189(3) 0.2779(4) 0.58702(9) 0.0427(9) Uani 1 1 d . . . . .
H57 H 0.902421 0.342773 0.573594 0.051 Uiso 1 1 calc R U . . .
C22 C 0.1912(4) -0.3539(3) 0.62494(9) 0.0499(10) Uani 1 1 d . . . . .
H22 H 0.197003 -0.390896 0.607084 0.060 Uiso 1 1 calc R U . . .
C18 C 0.6646(4) 0.5067(4) 0.73956(9) 0.0579(11) Uani 1 1 d . . . . .
H18 H 0.676336 0.536328 0.758079 0.069 Uiso 1 1 calc R U . . .
C10 C 0.2387(3) 0.2888(3) 0.68112(8) 0.0382(8) Uani 1 1 d . . . . .
H10 H 0.201123 0.298985 0.661985 0.046 Uiso 1 1 calc R U . . .
C7 C 0.7069(3) 0.0306(3) 0.70979(8) 0.0447(9) Uani 1 1 d . . . . .
H7 H 0.787571 0.030648 0.717829 0.054 Uiso 1 1 calc R U . . .
C1 C 0.5051(4) -0.2876(3) 0.67974(9) 0.0457(9) Uani 1 1 d . . . . .
H1A H 0.434475 -0.339339 0.676711 0.069 Uiso 1 1 calc R U . . .
H1B H 0.540933 -0.302234 0.698407 0.069 Uiso 1 1 calc R U . . .
H1C H 0.567821 -0.301630 0.665178 0.069 Uiso 1 1 calc R U . . .
C6 C 0.6569(3) -0.0718(3) 0.69992(8) 0.0374(8) Uani 1 1 d . . . . .
H6 H 0.703202 -0.141494 0.700771 0.045 Uiso 1 1 calc R U . . .
C8 C 0.6398(4) 0.1345(3) 0.70806(8) 0.0416(9) Uani 1 1 d . . . . .
H8 H 0.674543 0.204982 0.714624 0.050 Uiso 1 1 calc R U . . .
C20 C 0.2656(3) -0.2172(3) 0.65881(7) 0.0335(8) Uani 1 1 d . . . . .
C41 C 0.7469(4) 0.7844(3) 0.58356(8) 0.0391(9) Uani 1 1 d . . . . .
H41 H 0.685891 0.787442 0.599429 0.047 Uiso 1 1 calc R U . . .
C9 C 0.3242(4) 0.3927(3) 0.68803(9) 0.0454(9) Uani 1 1 d . . . . .
H9A H 0.345612 0.436615 0.670769 0.055 Uiso 1 1 calc R U . . .
H9B H 0.285016 0.445417 0.701842 0.055 Uiso 1 1 calc R U . . .
C16 C 0.7357(4) 0.4840(4) 0.69231(9) 0.0501(10) Uani 1 1 d . . . . .
H16 H 0.796459 0.497708 0.678192 0.060 Uiso 1 1 calc R U . . .
C5 C 0.4308(4) 0.2226(3) 0.69239(7) 0.0356(8) Uani 1 1 d . . . . .
C36 C 0.7160(3) 0.7189(3) 0.53903(7) 0.0361(8) Uani 1 1 d . . . . .
C46 C 0.5844(5) 0.9156(4) 0.50180(11) 0.0622(13) Uani 1 1 d . . . . .
H46 H 0.517724 0.886996 0.512851 0.075 Uiso 1 1 calc R U . . .
C42 C 0.8779(4) 0.7728(3) 0.59547(10) 0.0525(11) Uani 1 1 d . . . . .
H42 H 0.884901 0.693058 0.603451 0.063 Uiso 1 1 calc R U . . .
C11 C 0.1364(4) 0.2707(4) 0.70321(10) 0.0556(11) Uani 1 1 d . . . . .
H11 H 0.100250 0.192313 0.699869 0.067 Uiso 1 1 calc R U . . .
C17 C 0.7528(4) 0.5270(4) 0.71918(8) 0.0501(9) Uani 1 1 d . . . . .
H17 H 0.824994 0.570389 0.723590 0.060 Uiso 1 1 calc R U . . .
C23 C 0.0975(4) -0.3853(4) 0.64322(11) 0.0592(12) Uani 1 1 d . . . . .
H23 H 0.040398 -0.443833 0.637889 0.071 Uiso 1 1 calc R U . . .
C37 C 0.6798(5) 0.4227(3) 0.48886(8) 0.0577(12) Uani 1 1 d . . . . .
H37 H 0.670927 0.351949 0.478891 0.069 Uiso 1 1 calc R U . . .
C30 C 0.3513(5) -0.1134(4) 0.59919(10) 0.0678(13) Uani 1 1 d . . . . .
H30A H 0.277829 -0.117550 0.587077 0.102 Uiso 1 1 calc R U . . .
H30B H 0.422459 -0.087457 0.588013 0.102 Uiso 1 1 calc R U . . .
H30C H 0.336274 -0.058602 0.614586 0.102 Uiso 1 1 calc R U . . .
C24 C 0.0863(4) -0.3327(4) 0.66893(9) 0.0497(10) Uani 1 1 d . . . . .
H24 H 0.020708 -0.354488 0.681205 0.060 Uiso 1 1 calc R U . . .
C25 C 0.1697(4) -0.2477(3) 0.67740(8) 0.0406(9) Uani 1 1 d . . . . .
C61 C 0.3731(5) 0.3423(5) 0.60989(12) 0.0722(15) Uani 1 1 d . . . . .
H61A H 0.351364 0.283141 0.623848 0.108 Uiso 1 1 calc R U . . .
H61B H 0.297282 0.376177 0.602102 0.108 Uiso 1 1 calc R U . . .
H61C H 0.422517 0.402790 0.618973 0.108 Uiso 1 1 calc R U . . .
C26 C 0.1544(4) -0.1908(4) 0.70636(9) 0.0504(10) Uani 1 1 d . . . . .
H26 H 0.218707 -0.128955 0.707874 0.060 Uiso 1 1 calc R U . . .
C50 C 0.8023(5) 0.9415(4) 0.49458(10) 0.0615(12) Uani 1 1 d . . . . .
H50 H 0.885695 0.930211 0.500349 0.074 Uiso 1 1 calc R U . . .
C32 C 0.6706(6) 0.2055(3) 0.52825(8) 0.0683(15) Uani 1 1 d . . . . .
H32A H 0.749007 0.182300 0.519507 0.103 Uiso 1 1 calc R U . . .
H32B H 0.603371 0.197834 0.514468 0.103 Uiso 1 1 calc R U . . .
H32C H 0.653635 0.155820 0.544553 0.103 Uiso 1 1 calc R U . . .
C38 C 0.6886(5) 0.5250(3) 0.47427(7) 0.0632(13) Uani 1 1 d . . . . .
H38 H 0.687898 0.524402 0.454212 0.076 Uiso 1 1 calc R U . . .
C62 C 0.3687(5) 0.1977(5) 0.57151(15) 0.093(2) Uani 1 1 d . . . . .
H62A H 0.416256 0.161549 0.556262 0.140 Uiso 1 1 calc R U . . .
H62B H 0.294897 0.235024 0.563620 0.140 Uiso 1 1 calc R U . . .
H62C H 0.343455 0.138587 0.585157 0.140 Uiso 1 1 calc R U . . .
C31 C 0.4025(5) -0.3162(5) 0.58751(12) 0.0810(17) Uani 1 1 d . . . . .
H31A H 0.418401 -0.393165 0.595347 0.122 Uiso 1 1 calc R U . . .
H31B H 0.474784 -0.290590 0.576686 0.122 Uiso 1 1 calc R U . . .
H31C H 0.329965 -0.319399 0.575087 0.122 Uiso 1 1 calc R U . . .
C27 C 0.1795(6) -0.2777(5) 0.72980(10) 0.0768(15) Uani 1 1 d . . . . .
H27A H 0.174705 -0.238817 0.748147 0.115 Uiso 1 1 calc R U . . .
H27B H 0.262412 -0.310726 0.727331 0.115 Uiso 1 1 calc R U . . .
H27C H 0.117622 -0.339580 0.729013 0.115 Uiso 1 1 calc R U . . .
C44 C 0.9776(5) 0.7842(5) 0.57325(13) 0.0823(17) Uani 1 1 d . . . . .
H44A H 0.963833 0.726710 0.558381 0.123 Uiso 1 1 calc R U . . .
H44B H 1.058894 0.771391 0.581898 0.123 Uiso 1 1 calc R U . . .
H44C H 0.974653 0.861887 0.565046 0.123 Uiso 1 1 calc R U . . .
C43 C 0.8961(6) 0.8574(4) 0.62019(13) 0.090(2) Uani 1 1 d . . . . .
H43A H 0.890097 0.936958 0.613228 0.135 Uiso 1 1 calc R U . . .
H43B H 0.977957 0.845157 0.628636 0.135 Uiso 1 1 calc R U . . .
H43C H 0.831932 0.844047 0.634452 0.135 Uiso 1 1 calc R U . . .
C48 C 0.6516(10) 1.0174(5) 0.46153(12) 0.099(3) Uani 1 1 d . . . . .
H48 H 0.632778 1.057846 0.444617 0.119 Uiso 1 1 calc R U . . .
C12 C 0.0322(5) 0.3589(5) 0.69883(12) 0.0752(16) Uani 1 1 d . . . . .
H12A H 0.064641 0.437075 0.701819 0.113 Uiso 1 1 calc R U . . .
H12B H -0.034661 0.343848 0.712325 0.113 Uiso 1 1 calc R U . . .
H12C H 0.000119 0.352293 0.679544 0.113 Uiso 1 1 calc R U . . .
C49 C 0.7735(8) 1.0035(4) 0.46949(12) 0.091(2) Uani 1 1 d . . . . .
H49 H 0.837976 1.035273 0.458271 0.110 Uiso 1 1 calc R U . . .
C59 C 0.9997(5) 0.3250(5) 0.61077(13) 0.0774(16) Uani 1 1 d . . . . .
H59A H 0.960315 0.393668 0.618922 0.116 Uiso 1 1 calc R U . . .
H59B H 1.081206 0.345879 0.603235 0.116 Uiso 1 1 calc R U . . .
H59C H 1.009364 0.265916 0.625411 0.116 Uiso 1 1 calc R U . . .
C47 C 0.5614(7) 0.9755(5) 0.47695(14) 0.0914(19) Uani 1 1 d . . . . .
H47 H 0.478163 0.986392 0.470983 0.110 Uiso 1 1 calc R U . . .
C13 C 0.1810(6) 0.2735(5) 0.73277(11) 0.092(2) Uani 1 1 d . . . . .
H13A H 0.258917 0.230441 0.734201 0.138 Uiso 1 1 calc R U . . .
H13B H 0.118892 0.238085 0.745136 0.138 Uiso 1 1 calc R U . . .
H13C H 0.194702 0.353796 0.738535 0.138 Uiso 1 1 calc R U . . .
C58 C 0.9883(5) 0.1851(6) 0.57099(15) 0.097(2) Uani 1 1 d . . . . .
H58A H 1.003454 0.119103 0.583465 0.145 Uiso 1 1 calc R U . . .
H58B H 1.067588 0.216179 0.564353 0.145 Uiso 1 1 calc R U . . .
H58C H 0.938787 0.160106 0.554759 0.145 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N2 1.834(3) . ?
Co1 N1 1.902(3) . ?
Co1 N3 1.904(3) . ?
Co1 O1 2.060(3) . ?
Co2 N6 1.834(2) . ?
Co2 N5 1.887(3) . ?
Co2 O2 2.078(3) . ?
Co2 N7 1.898(3) . ?
N6 C35 1.373(4) . ?
N6 C34 1.371(4) . ?
N2 C4 1.369(4) . ?
N2 C3 1.376(4) . ?
N5 C51 1.437(4) . ?
N5 C33 1.335(4) . ?
N1 C2 1.335(4) . ?
N1 C20 1.445(4) . ?
N3 C10 1.483(4) . ?
N3 C5 1.318(5) . ?
O1 H1 0.8696 . ?
O2 H2 0.8697 . ?
N4 C14 1.436(5) . ?
N4 C9 1.468(5) . ?
N4 C5 1.363(5) . ?
N7 C41 1.474(4) . ?
N7 C36 1.314(4) . ?
C54 H54 0.9500 . ?
C54 C53 1.377(6) . ?
C54 C55 1.375(6) . ?
N8 C45 1.435(5) . ?
N8 C40 1.468(5) . ?
N8 C36 1.362(4) . ?
C51 C56 1.409(5) . ?
C51 C52 1.401(5) . ?
C4 C8 1.376(5) . ?
C4 C5 1.460(5) . ?
C14 C15 1.375(6) . ?
C14 C19 1.385(5) . ?
C56 C55 1.397(5) . ?
C56 C57 1.506(5) . ?
C3 C2 1.435(5) . ?
C3 C6 1.402(5) . ?
C45 C46 1.377(6) . ?
C45 C50 1.379(6) . ?
C21 C29 1.521(6) . ?
C21 C22 1.402(5) . ?
C21 C20 1.405(5) . ?
C2 C1 1.501(5) . ?
C33 C34 1.429(5) . ?
C33 C32 1.500(5) . ?
C35 C39 1.384(5) . ?
C35 C36 1.454(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.378(6) . ?
C34 C37 1.391(5) . ?
C39 H39 0.9500 . ?
C39 C38 1.405(5) . ?
C53 H53 0.9500 . ?
C53 C52 1.390(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.556(5) . ?
C52 C60 1.512(5) . ?
C29 H29 1.0000 . ?
C29 C30 1.516(6) . ?
C29 C31 1.517(6) . ?
C55 H55 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 C26 1.505(6) . ?
C19 H19 0.9500 . ?
C19 C18 1.382(6) . ?
C60 H60 1.0000 . ?
C60 C61 1.524(6) . ?
C60 C62 1.513(7) . ?
C57 H57 1.0000 . ?
C57 C59 1.524(6) . ?
C57 C58 1.513(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(7) . ?
C18 H18 0.9500 . ?
C18 C17 1.376(6) . ?
C10 H10 1.0000 . ?
C10 C9 1.551(5) . ?
C10 C11 1.536(6) . ?
C7 H7 0.9500 . ?
C7 C6 1.384(5) . ?
C7 C8 1.407(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C6 H6 0.9500 . ?
C8 H8 0.9500 . ?
C20 C25 1.404(5) . ?
C41 H41 1.0000 . ?
C41 C42 1.529(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C16 H16 0.9500 . ?
C16 C17 1.379(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.388(8) . ?
C42 H42 1.0000 . ?
C42 C44 1.511(7) . ?
C42 C43 1.539(6) . ?
C11 H11 1.0000 . ?
C11 C12 1.533(6) . ?
C11 C13 1.481(7) . ?
C17 H17 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.367(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.374(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C25 1.393(5) . ?
C25 C26 1.531(6) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C26 H26 1.0000 . ?
C26 C27 1.522(6) . ?
C50 H50 0.9500 . ?
C50 C49 1.423(8) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C38 H38 0.9500 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C48 H48 0.9500 . ?
C48 C49 1.377(10) . ?
C48 C47 1.311(10) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C49 H49 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C47 H47 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 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
N2 Co1 N1 81.31(12) . . ?
N2 Co1 N3 81.42(13) . . ?
N2 Co1 O1 171.93(13) . . ?
N1 Co1 N3 162.39(12) . . ?
N1 Co1 O1 100.84(12) . . ?
N3 Co1 O1 96.74(12) . . ?
N6 Co2 N5 81.76(11) . . ?
N6 Co2 O2 176.60(13) . . ?
N6 Co2 N7 81.10(12) . . ?
N5 Co2 O2 99.55(11) . . ?
N5 Co2 N7 162.78(11) . . ?
N7 Co2 O2 97.65(11) . . ?
C35 N6 Co2 120.7(2) . . ?
C34 N6 Co2 118.3(2) . . ?
C34 N6 C35 121.0(3) . . ?
C4 N2 Co1 120.4(2) . . ?
C4 N2 C3 120.5(3) . . ?
C3 N2 Co1 119.0(2) . . ?
C51 N5 Co2 125.0(2) . . ?
C33 N5 Co2 116.2(2) . . ?
C33 N5 C51 118.8(3) . . ?
C2 N1 Co1 116.3(2) . . ?
C2 N1 C20 118.5(3) . . ?
C20 N1 Co1 124.9(2) . . ?
C10 N3 Co1 136.2(2) . . ?
C5 N3 Co1 115.1(2) . . ?
C5 N3 C10 108.5(3) . . ?
Co1 O1 H1 127.4 . . ?
Co2 O2 H2 127.6 . . ?
C14 N4 C9 120.7(3) . . ?
C5 N4 C14 125.6(3) . . ?
C5 N4 C9 107.9(3) . . ?
C41 N7 Co2 135.7(2) . . ?
C36 N7 Co2 115.6(2) . . ?
C36 N7 C41 108.6(3) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C55 C54 C53 120.0(3) . . ?
C45 N8 C40 121.8(3) . . ?
C36 N8 C45 125.5(3) . . ?
C36 N8 C40 108.0(3) . . ?
C56 C51 N5 118.4(3) . . ?
C52 C51 N5 120.0(3) . . ?
C52 C51 C56 121.4(3) . . ?
N2 C4 C8 121.4(3) . . ?
N2 C4 C5 107.2(3) . . ?
C8 C4 C5 131.4(3) . . ?
C15 C14 N4 120.6(3) . . ?
C15 C14 C19 120.8(4) . . ?
C19 C14 N4 118.6(4) . . ?
C51 C56 C57 121.8(3) . . ?
C55 C56 C51 118.0(3) . . ?
C55 C56 C57 120.3(3) . . ?
N2 C3 C2 109.8(3) . . ?
N2 C3 C6 119.8(3) . . ?
C6 C3 C2 130.3(3) . . ?
C46 C45 N8 120.3(4) . . ?
C46 C45 C50 120.7(4) . . ?
C50 C45 N8 119.0(4) . . ?
C22 C21 C29 121.1(4) . . ?
C22 C21 C20 116.9(4) . . ?
C20 C21 C29 122.0(3) . . ?
N1 C2 C3 113.4(3) . . ?
N1 C2 C1 125.0(3) . . ?
C3 C2 C1 121.5(3) . . ?
N5 C33 C34 113.4(3) . . ?
N5 C33 C32 124.5(3) . . ?
C34 C33 C32 122.1(3) . . ?
N6 C35 C39 120.7(3) . . ?
N6 C35 C36 106.8(3) . . ?
C39 C35 C36 132.5(3) . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.6(4) . . ?
C16 C15 H15 120.2 . . ?
N6 C34 C33 110.3(3) . . ?
N6 C34 C37 119.4(3) . . ?
C37 C34 C33 130.3(3) . . ?
C35 C39 H39 120.9 . . ?
C35 C39 C38 118.3(3) . . ?
C38 C39 H39 120.9 . . ?
C54 C53 H53 119.2 . . ?
C54 C53 C52 121.7(4) . . ?
C52 C53 H53 119.2 . . ?
N8 C40 H40A 111.4 . . ?
N8 C40 H40B 111.4 . . ?
N8 C40 C41 102.1(3) . . ?
H40A C40 H40B 109.2 . . ?
C41 C40 H40A 111.4 . . ?
C41 C40 H40B 111.4 . . ?
C51 C52 C60 121.3(3) . . ?
C53 C52 C51 117.9(3) . . ?
C53 C52 C60 120.9(3) . . ?
C21 C29 H29 106.9 . . ?
C30 C29 C21 111.3(3) . . ?
C30 C29 H29 106.9 . . ?
C30 C29 C31 109.3(4) . . ?
C31 C29 C21 115.1(4) . . ?
C31 C29 H29 106.9 . . ?
C54 C55 C56 121.1(4) . . ?
C54 C55 H55 119.5 . . ?
C56 C55 H55 119.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
C14 C19 H19 120.6 . . ?
C18 C19 C14 118.8(4) . . ?
C18 C19 H19 120.6 . . ?
C52 C60 H60 107.9 . . ?
C52 C60 C61 111.0(4) . . ?
C52 C60 C62 113.0(4) . . ?
C61 C60 H60 107.9 . . ?
C62 C60 H60 107.9 . . ?
C62 C60 C61 108.9(4) . . ?
C56 C57 H57 107.6 . . ?
C56 C57 C59 111.7(4) . . ?
C56 C57 C58 112.3(4) . . ?
C59 C57 H57 107.6 . . ?
C58 C57 H57 107.6 . . ?
C58 C57 C59 110.0(4) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.6(4) . . ?
C23 C22 H22 119.2 . . ?
C19 C18 H18 119.6 . . ?
C17 C18 C19 120.8(4) . . ?
C17 C18 H18 119.6 . . ?
N3 C10 H10 110.0 . . ?
N3 C10 C9 103.1(3) . . ?
N3 C10 C11 110.7(3) . . ?
C9 C10 H10 110.0 . . ?
C11 C10 H10 110.0 . . ?
C11 C10 C9 113.0(3) . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.7(3) . . ?
C8 C7 H7 119.6 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C6 H6 120.5 . . ?
C7 C6 C3 119.1(3) . . ?
C7 C6 H6 120.5 . . ?
C4 C8 C7 118.4(3) . . ?
C4 C8 H8 120.8 . . ?
C7 C8 H8 120.8 . . ?
C21 C20 N1 120.4(3) . . ?
C25 C20 N1 117.8(3) . . ?
C25 C20 C21 121.8(3) . . ?
N7 C41 C40 103.3(3) . . ?
N7 C41 H41 109.6 . . ?
N7 C41 C42 109.3(3) . . ?
C40 C41 H41 109.6 . . ?
C42 C41 C40 115.3(3) . . ?
C42 C41 H41 109.6 . . ?
N4 C9 C10 102.4(3) . . ?
N4 C9 H9A 111.3 . . ?
N4 C9 H9B 111.3 . . ?
C10 C9 H9A 111.3 . . ?
C10 C9 H9B 111.3 . . ?
H9A C9 H9B 109.2 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.4(4) . . ?
C17 C16 H16 119.8 . . ?
N3 C5 N4 114.3(3) . . ?
N3 C5 C4 115.7(3) . . ?
N4 C5 C4 129.9(3) . . ?
N7 C36 N8 114.4(3) . . ?
N7 C36 C35 115.8(3) . . ?
N8 C36 C35 129.7(3) . . ?
C45 C46 H46 120.4 . . ?
C45 C46 C47 119.3(6) . . ?
C47 C46 H46 120.4 . . ?
C41 C42 H42 106.9 . . ?
C41 C42 C43 110.1(4) . . ?
C44 C42 C41 113.2(4) . . ?
C44 C42 H42 106.9 . . ?
C44 C42 C43 112.5(5) . . ?
C43 C42 H42 106.9 . . ?
C10 C11 H11 107.3 . . ?
C12 C11 C10 110.1(3) . . ?
C12 C11 H11 107.3 . . ?
C13 C11 C10 114.0(4) . . ?
C13 C11 H11 107.3 . . ?
C13 C11 C12 110.6(4) . . ?
C18 C17 C16 119.5(4) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(4) . . ?
C24 C23 H23 119.8 . . ?
C34 C37 H37 120.0 . . ?
C38 C37 C34 120.0(3) . . ?
C38 C37 H37 120.0 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C23 C24 H24 119.5 . . ?
C23 C24 C25 120.9(4) . . ?
C25 C24 H24 119.5 . . ?
C20 C25 C26 122.2(3) . . ?
C24 C25 C20 118.3(4) . . ?
C24 C25 C26 119.5(4) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C28 C26 C25 112.4(4) . . ?
C28 C26 H26 107.3 . . ?
C28 C26 C27 111.9(4) . . ?
C25 C26 H26 107.3 . . ?
C27 C26 C25 110.5(4) . . ?
C27 C26 H26 107.3 . . ?
C45 C50 H50 121.1 . . ?
C45 C50 C49 117.8(6) . . ?
C49 C50 H50 121.1 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C39 C38 H38 119.7 . . ?
C37 C38 C39 120.6(3) . . ?
C37 C38 H38 119.7 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C49 C48 H48 119.5 . . ?
C47 C48 H48 119.5 . . ?
C47 C48 C49 121.0(5) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C50 C49 H49 120.1 . . ?
C48 C49 C50 119.7(6) . . ?
C48 C49 H49 120.1 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C46 C47 H47 119.2 . . ?
C48 C47 C46 121.6(6) . . ?
C48 C47 H47 119.2 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 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 N2 C4 C8 -177.7(3) . . . . ?
Co1 N2 C4 C5 3.4(4) . . . . ?
Co1 N2 C3 C2 -4.2(4) . . . . ?
Co1 N2 C3 C6 177.1(3) . . . . ?
Co1 N1 C2 C3 -1.8(4) . . . . ?
Co1 N1 C2 C1 175.6(3) . . . . ?
Co1 N1 C20 C21 107.1(3) . . . . ?
Co1 N1 C20 C25 -73.0(4) . . . . ?
Co1 N3 C10 C9 -171.6(3) . . . . ?
Co1 N3 C10 C11 67.3(5) . . . . ?
Co1 N3 C5 N4 -178.4(3) . . . . ?
Co1 N3 C5 C4 -2.4(4) . . . . ?
Co2 N6 C35 C39 -179.6(3) . . . . ?
Co2 N6 C35 C36 1.7(4) . . . . ?
Co2 N6 C34 C33 -1.6(5) . . . . ?
Co2 N6 C34 C37 179.8(4) . . . . ?
Co2 N5 C51 C56 -83.2(4) . . . . ?
Co2 N5 C51 C52 92.4(4) . . . . ?
Co2 N5 C33 C34 0.1(5) . . . . ?
Co2 N5 C33 C32 178.4(4) . . . . ?
Co2 N7 C41 C40 -171.7(3) . . . . ?
Co2 N7 C41 C42 65.1(5) . . . . ?
Co2 N7 C36 N8 -178.9(3) . . . . ?
Co2 N7 C36 C35 -2.1(4) . . . . ?
N6 Co2 N5 C51 179.7(3) . . . . ?
N6 Co2 N5 C33 -0.8(3) . . . . ?
N6 Co2 N7 C41 -172.2(4) . . . . ?
N6 Co2 N7 C36 2.3(3) . . . . ?
N6 C35 C39 C38 -0.2(7) . . . . ?
N6 C35 C36 N7 0.4(5) . . . . ?
N6 C35 C36 N8 176.6(4) . . . . ?
N6 C34 C37 C38 -0.2(8) . . . . ?
N2 C4 C8 C7 0.3(6) . . . . ?
N2 C4 C5 N3 -0.5(4) . . . . ?
N2 C4 C5 N4 174.9(4) . . . . ?
N2 C3 C2 N1 3.7(4) . . . . ?
N2 C3 C2 C1 -173.9(3) . . . . ?
N2 C3 C6 C7 0.9(5) . . . . ?
N5 Co2 N6 C35 179.4(3) . . . . ?
N5 Co2 N6 C34 1.3(3) . . . . ?
N5 Co2 N7 C41 -166.6(4) . . . . ?
N5 Co2 N7 C36 7.9(6) . . . . ?
N5 C51 C56 C55 176.7(3) . . . . ?
N5 C51 C56 C57 -2.6(5) . . . . ?
N5 C51 C52 C53 -177.9(3) . . . . ?
N5 C51 C52 C60 0.5(5) . . . . ?
N5 C33 C34 N6 0.9(5) . . . . ?
N5 C33 C34 C37 179.3(5) . . . . ?
N1 Co1 N2 C4 179.7(3) . . . . ?
N1 Co1 N2 C3 2.7(2) . . . . ?
N1 C20 C25 C24 -179.0(3) . . . . ?
N1 C20 C25 C26 1.0(5) . . . . ?
N3 Co1 N2 C4 -3.8(2) . . . . ?
N3 Co1 N2 C3 179.2(3) . . . . ?
N3 C10 C9 N4 -18.6(4) . . . . ?
N3 C10 C11 C12 -167.4(4) . . . . ?
N3 C10 C11 C13 67.6(5) . . . . ?
O2 Co2 N5 C51 -3.5(3) . . . . ?
O2 Co2 N5 C33 176.0(3) . . . . ?
O2 Co2 N7 C41 11.0(4) . . . . ?
O2 Co2 N7 C36 -174.5(3) . . . . ?
N4 C14 C15 C16 -179.9(3) . . . . ?
N4 C14 C19 C18 -179.9(4) . . . . ?
N7 Co2 N6 C35 -2.3(3) . . . . ?
N7 Co2 N6 C34 179.7(3) . . . . ?
N7 Co2 N5 C51 174.1(4) . . . . ?
N7 Co2 N5 C33 -6.3(6) . . . . ?
N7 C41 C42 C44 68.0(4) . . . . ?
N7 C41 C42 C43 -165.1(4) . . . . ?
C54 C53 C52 C51 1.6(6) . . . . ?
C54 C53 C52 C60 -176.8(4) . . . . ?
N8 C45 C46 C47 -178.9(4) . . . . ?
N8 C45 C50 C49 179.7(4) . . . . ?
N8 C40 C41 N7 -18.1(4) . . . . ?
N8 C40 C41 C42 101.1(4) . . . . ?
C51 N5 C33 C34 179.7(3) . . . . ?
C51 N5 C33 C32 -2.0(6) . . . . ?
C51 C56 C55 C54 0.9(5) . . . . ?
C51 C56 C57 C59 126.1(4) . . . . ?
C51 C56 C57 C58 -109.9(5) . . . . ?
C51 C52 C60 C61 -121.9(4) . . . . ?
C51 C52 C60 C62 115.5(5) . . . . ?
C4 N2 C3 C2 178.8(3) . . . . ?
C4 N2 C3 C6 0.1(5) . . . . ?
C14 N4 C9 C10 172.4(3) . . . . ?
C14 N4 C5 N3 -163.5(3) . . . . ?
C14 N4 C5 C4 21.1(6) . . . . ?
C14 C15 C16 C17 -0.3(6) . . . . ?
C14 C19 C18 C17 -0.1(6) . . . . ?
C56 C51 C52 C53 -2.4(5) . . . . ?
C56 C51 C52 C60 176.0(3) . . . . ?
C3 N2 C4 C8 -0.7(5) . . . . ?
C3 N2 C4 C5 -179.7(3) . . . . ?
C45 N8 C40 C41 174.1(4) . . . . ?
C45 N8 C36 N7 -165.8(4) . . . . ?
C45 N8 C36 C35 18.0(7) . . . . ?
C45 C46 C47 C48 -1.0(8) . . . . ?
C45 C50 C49 C48 -0.7(7) . . . . ?
C21 C22 C23 C24 0.6(7) . . . . ?
C21 C20 C25 C24 0.9(5) . . . . ?
C21 C20 C25 C26 -179.1(3) . . . . ?
C2 N1 C20 C21 -80.1(4) . . . . ?
C2 N1 C20 C25 99.8(4) . . . . ?
C2 C3 C6 C7 -177.5(4) . . . . ?
C33 N5 C51 C56 97.2(4) . . . . ?
C33 N5 C51 C52 -87.2(4) . . . . ?
C33 C34 C37 C38 -178.4(5) . . . . ?
C35 N6 C34 C33 -179.6(4) . . . . ?
C35 N6 C34 C37 1.8(6) . . . . ?
C35 C39 C38 C37 1.8(8) . . . . ?
C15 C14 C19 C18 -0.1(6) . . . . ?
C15 C16 C17 C18 0.2(6) . . . . ?
C34 N6 C35 C39 -1.6(6) . . . . ?
C34 N6 C35 C36 179.7(4) . . . . ?
C34 C37 C38 C39 -1.6(8) . . . . ?
C39 C35 C36 N7 -178.2(5) . . . . ?
C39 C35 C36 N8 -1.9(8) . . . . ?
C53 C54 C55 C56 -1.7(6) . . . . ?
C53 C52 C60 C61 56.5(5) . . . . ?
C53 C52 C60 C62 -66.2(6) . . . . ?
C40 N8 C45 C46 -81.8(5) . . . . ?
C40 N8 C45 C50 98.0(5) . . . . ?
C40 N8 C36 N7 -9.9(5) . . . . ?
C40 N8 C36 C35 173.9(4) . . . . ?
C40 C41 C42 C44 -47.8(5) . . . . ?
C40 C41 C42 C43 79.1(5) . . . . ?
C52 C51 C56 C55 1.2(5) . . . . ?
C52 C51 C56 C57 -178.2(4) . . . . ?
C29 C21 C22 C23 -177.9(4) . . . . ?
C29 C21 C20 N1 -3.0(5) . . . . ?
C29 C21 C20 C25 177.1(3) . . . . ?
C55 C54 C53 C52 0.5(6) . . . . ?
C55 C56 C57 C59 -53.2(5) . . . . ?
C55 C56 C57 C58 70.8(5) . . . . ?
C19 C14 C15 C16 0.3(6) . . . . ?
C19 C18 C17 C16 0.0(7) . . . . ?
C57 C56 C55 C54 -179.7(4) . . . . ?
C22 C21 C29 C30 106.7(4) . . . . ?
C22 C21 C29 C31 -18.4(6) . . . . ?
C22 C21 C20 N1 178.8(3) . . . . ?
C22 C21 C20 C25 -1.1(5) . . . . ?
C22 C23 C24 C25 -0.8(6) . . . . ?
C10 N3 C5 N4 -2.4(4) . . . . ?
C10 N3 C5 C4 173.7(3) . . . . ?
C6 C3 C2 N1 -177.9(4) . . . . ?
C6 C3 C2 C1 4.6(6) . . . . ?
C6 C7 C8 C4 0.8(6) . . . . ?
C8 C4 C5 N3 -179.3(4) . . . . ?
C8 C4 C5 N4 -4.0(7) . . . . ?
C8 C7 C6 C3 -1.3(6) . . . . ?
C20 N1 C2 C3 -175.2(3) . . . . ?
C20 N1 C2 C1 2.2(5) . . . . ?
C20 C21 C29 C30 -71.5(5) . . . . ?
C20 C21 C29 C31 163.4(4) . . . . ?
C20 C21 C22 C23 0.4(6) . . . . ?
C20 C25 C26 C28 121.6(4) . . . . ?
C20 C25 C26 C27 -112.7(4) . . . . ?
C41 N7 C36 N8 -3.0(5) . . . . ?
C41 N7 C36 C35 173.8(3) . . . . ?
C9 N4 C14 C15 -85.6(5) . . . . ?
C9 N4 C14 C19 94.3(4) . . . . ?
C9 N4 C5 N3 -10.8(5) . . . . ?
C9 N4 C5 C4 173.8(4) . . . . ?
C9 C10 C11 C12 77.6(5) . . . . ?
C9 C10 C11 C13 -47.4(5) . . . . ?
C5 N3 C10 C9 13.5(4) . . . . ?
C5 N3 C10 C11 -107.5(4) . . . . ?
C5 N4 C14 C15 64.0(5) . . . . ?
C5 N4 C14 C19 -116.1(4) . . . . ?
C5 N4 C9 C10 18.1(4) . . . . ?
C5 C4 C8 C7 179.0(4) . . . . ?
C36 N7 C41 C40 13.5(4) . . . . ?
C36 N7 C41 C42 -109.7(3) . . . . ?
C36 N8 C45 C46 71.0(5) . . . . ?
C36 N8 C45 C50 -109.2(5) . . . . ?
C36 N8 C40 C41 17.1(4) . . . . ?
C36 C35 C39 C38 178.2(5) . . . . ?
C46 C45 C50 C49 -0.4(6) . . . . ?
C11 C10 C9 N4 100.9(4) . . . . ?
C23 C24 C25 C20 0.1(6) . . . . ?
C23 C24 C25 C26 -179.9(4) . . . . ?
C24 C25 C26 C28 -58.3(5) . . . . ?
C24 C25 C26 C27 67.4(5) . . . . ?
C50 C45 C46 C47 1.2(6) . . . . ?
C32 C33 C34 N6 -177.4(4) . . . . ?
C32 C33 C34 C37 1.0(8) . . . . ?
C49 C48 C47 C46 -0.1(9) . . . . ?
C47 C48 C49 C50 0.9(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.965(5)
2 0.035(5)

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Hygroscopic,Deliquescent,Heat-sensitive
