# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 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_waf005
_database_code_depnum_ccdc_archive 'CCDC 2070991'
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University, Chengdu, China
China
;
_audit_update_record             
;
2021-03-17 deposited with the CCDC.	2023-01-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H18 O2'
_chemical_formula_sum            'C17 H18 O2'
_chemical_formula_weight         254.31

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   9.7199(3)
_cell_length_b                   17.3733(6)
_cell_length_c                   8.5275(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.8320(10)
_cell_angle_gamma                90
_cell_volume                     1378.32(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5638
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      25.36

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_F_000             544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.486
_exptl_crystal_size_mid          0.445
_exptl_crystal_size_min          0.345
_exptl_absorpt_coefficient_mu    0.079
_shelx_estimated_absorpt_T_min   0.963
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9224
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13347
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.483
_diffrn_reflns_theta_max         25.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             2477
_reflns_number_gt                2012
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0309P)²+0.8693P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2477
_refine_ls_number_parameters     175
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.1102
_refine_ls_wR_factor_gt          0.0881
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.26085(15) 0.60956(7) 0.79208(17) 0.0407(4) Uani 1 1 d . . . . .
O2 O 0.13412(13) 0.53003(6) 0.90289(15) 0.0316(3) Uani 1 1 d . . . . .
C1 C 0.26452(17) 0.47404(9) 0.7404(2) 0.0253(4) Uani 1 1 d . . . . .
C2 C 0.43010(18) 0.46956(10) 0.7768(2) 0.0303(4) Uani 1 1 d . . . . .
H2 H 0.485730 0.513017 0.842362 0.036 Uiso 1 1 calc R U . . .
C3 C 0.33688(18) 0.48998(10) 0.6062(2) 0.0295(4) Uani 1 1 d . . . . .
H3 H 0.339427 0.545107 0.573374 0.035 Uiso 1 1 calc R U . . .
C4 C 0.32818(18) 0.43260(11) 0.4756(2) 0.0316(4) Uani 1 1 d . . . . .
C5 C 0.39492(19) 0.36472(11) 0.5117(2) 0.0341(4) Uani 1 1 d . . . . .
H5 H 0.383342 0.327991 0.426284 0.041 Uiso 1 1 calc R U . . .
C6 C 0.48419(19) 0.34424(10) 0.6746(2) 0.0341(4) Uani 1 1 d . . . . .
C7 C 0.50357(19) 0.39468(11) 0.7973(2) 0.0345(4) Uani 1 1 d . . . . .
H7 H 0.567023 0.381710 0.901457 0.041 Uiso 1 1 calc R U . . .
C8 C 0.2472(2) 0.45727(13) 0.3059(2) 0.0455(5) Uani 1 1 d . . . . .
H8A H 0.250709 0.416230 0.228289 0.068 Uiso 1 1 calc R U . . .
H8B H 0.291001 0.504045 0.277350 0.068 Uiso 1 1 calc R U . . .
H8C H 0.146963 0.467715 0.300845 0.068 Uiso 1 1 calc R U . . .
C9 C 0.5580(2) 0.26719(12) 0.6969(3) 0.0497(5) Uani 1 1 d . . . . .
H9A H 0.620695 0.262684 0.809433 0.075 Uiso 1 1 calc R U . . .
H9B H 0.615603 0.262517 0.620167 0.075 Uiso 1 1 calc R U . . .
H9C H 0.485661 0.226193 0.675487 0.075 Uiso 1 1 calc R U . . .
C11 C 0.17577(18) 0.40351(9) 0.7388(2) 0.0263(4) Uani 1 1 d . . . . .
C12 C 0.2116(2) 0.35039(10) 0.8658(2) 0.0340(4) Uani 1 1 d . . . . .
H12 H 0.299325 0.355938 0.950667 0.041 Uiso 1 1 calc R U . . .
C13 C 0.1210(2) 0.28942(10) 0.8704(3) 0.0439(5) Uani 1 1 d . . . . .
H13 H 0.147133 0.253289 0.957681 0.053 Uiso 1 1 calc R U . . .
C14 C -0.0071(2) 0.28112(10) 0.7484(3) 0.0456(5) Uani 1 1 d . . . . .
H14 H -0.070156 0.239914 0.752831 0.055 Uiso 1 1 calc R U . . .
C15 C -0.0437(2) 0.33261(11) 0.6201(3) 0.0413(5) Uani 1 1 d . . . . .
H15 H -0.131450 0.326615 0.535481 0.050 Uiso 1 1 calc R U . . .
C16 C 0.04783(19) 0.39331(10) 0.6143(2) 0.0320(4) Uani 1 1 d . . . . .
H16 H 0.022885 0.428173 0.524701 0.038 Uiso 1 1 calc R U . . .
C17 C 0.22068(17) 0.54543(9) 0.8105(2) 0.0259(4) Uani 1 1 d . . . . .
C18 C 0.0897(2) 0.59546(10) 0.9816(2) 0.0359(4) Uani 1 1 d . . . . .
H18A H 0.030915 0.577652 1.050403 0.054 Uiso 1 1 calc R U . . .
H18B H 0.033318 0.630817 0.897964 0.054 Uiso 1 1 calc R U . . .
H18C H 0.174883 0.622199 1.049840 0.054 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
O1 C17 1.206(2) . ?
O2 C17 1.336(2) . ?
O2 C18 1.448(2) . ?
C1 C17 1.492(2) . ?
C1 C11 1.496(2) . ?
C1 C3 1.532(2) . ?
C1 C2 1.550(2) . ?
C2 C7 1.470(2) . ?
C2 C3 1.517(2) . ?
C3 C4 1.479(2) . ?
C4 C5 1.338(3) . ?
C4 C8 1.496(3) . ?
C5 C6 1.453(3) . ?
C6 C7 1.336(3) . ?
C6 C9 1.504(3) . ?
C11 C12 1.389(2) . ?
C11 C16 1.393(2) . ?
C12 C13 1.385(3) . ?
C13 C14 1.380(3) . ?
C14 C15 1.378(3) . ?
C15 C16 1.389(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
C17 O2 C18 116.07(13) . . ?
C17 C1 C11 116.97(14) . . ?
C17 C1 C3 113.30(14) . . ?
C11 C1 C3 121.97(14) . . ?
C17 C1 C2 111.21(13) . . ?
C11 C1 C2 121.54(14) . . ?
C3 C1 C2 58.95(11) . . ?
C7 C2 C3 117.13(15) . . ?
C7 C2 C1 120.57(15) . . ?
C3 C2 C1 59.93(11) . . ?
C4 C3 C2 116.92(15) . . ?
C4 C3 C1 120.14(14) . . ?
C2 C3 C1 61.12(11) . . ?
C5 C4 C3 120.19(16) . . ?
C5 C4 C8 124.00(17) . . ?
C3 C4 C8 115.76(16) . . ?
C4 C5 C6 123.44(17) . . ?
C7 C6 C5 119.88(17) . . ?
C7 C6 C9 122.07(18) . . ?
C5 C6 C9 117.99(17) . . ?
C6 C7 C2 122.26(17) . . ?
C12 C11 C16 118.47(16) . . ?
C12 C11 C1 121.57(16) . . ?
C16 C11 C1 119.76(15) . . ?
C13 C12 C11 120.83(18) . . ?
C14 C13 C12 120.05(19) . . ?
C15 C14 C13 119.99(18) . . ?
C14 C15 C16 120.02(19) . . ?
C15 C16 C11 120.62(18) . . ?
O1 C17 O2 123.03(15) . . ?
O1 C17 C1 125.09(15) . . ?
O2 C17 C1 111.83(13) . . ?

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
C17 C1 C2 C7 149.18(16) . . . . ?
C11 C1 C2 C7 5.2(2) . . . . ?
C3 C1 C2 C7 -105.66(18) . . . . ?
C17 C1 C2 C3 -105.16(15) . . . . ?
C11 C1 C2 C3 110.83(17) . . . . ?
C7 C2 C3 C4 0.0(2) . . . . ?
C1 C2 C3 C4 -111.29(16) . . . . ?
C7 C2 C3 C1 111.33(17) . . . . ?
C17 C1 C3 C4 -152.31(16) . . . . ?
C11 C1 C3 C4 -4.0(2) . . . . ?
C2 C1 C3 C4 106.12(18) . . . . ?
C17 C1 C3 C2 101.57(15) . . . . ?
C11 C1 C3 C2 -110.12(17) . . . . ?
C2 C3 C4 C5 3.2(2) . . . . ?
C1 C3 C4 C5 -67.4(2) . . . . ?
C2 C3 C4 C8 -174.32(15) . . . . ?
C1 C3 C4 C8 115.03(18) . . . . ?
C3 C4 C5 C6 -3.2(3) . . . . ?
C8 C4 C5 C6 174.11(17) . . . . ?
C4 C5 C6 C7 -0.4(3) . . . . ?
C4 C5 C6 C9 -177.53(17) . . . . ?
C5 C6 C7 C2 3.9(3) . . . . ?
C9 C6 C7 C2 -179.09(17) . . . . ?
C3 C2 C7 C6 -3.6(3) . . . . ?
C1 C2 C7 C6 65.8(2) . . . . ?
C17 C1 C11 C12 -92.89(19) . . . . ?
C3 C1 C11 C12 119.89(18) . . . . ?
C2 C1 C11 C12 49.2(2) . . . . ?
C17 C1 C11 C16 81.9(2) . . . . ?
C3 C1 C11 C16 -65.4(2) . . . . ?
C2 C1 C11 C16 -136.06(17) . . . . ?
C16 C11 C12 C13 -1.2(3) . . . . ?
C1 C11 C12 C13 173.66(16) . . . . ?
C11 C12 C13 C14 -0.4(3) . . . . ?
C12 C13 C14 C15 1.3(3) . . . . ?
C13 C14 C15 C16 -0.6(3) . . . . ?
C14 C15 C16 C11 -1.0(3) . . . . ?
C12 C11 C16 C15 1.9(2) . . . . ?
C1 C11 C16 C15 -173.04(15) . . . . ?
C18 O2 C17 O1 0.0(2) . . . . ?
C18 O2 C17 C1 177.81(14) . . . . ?
C11 C1 C17 O1 -164.37(17) . . . . ?
C3 C1 C17 O1 -14.4(2) . . . . ?
C2 C1 C17 O1 49.8(2) . . . . ?
C11 C1 C17 O2 17.9(2) . . . . ?
C3 C1 C17 O2 167.86(13) . . . . ?
C2 C1 C17 O2 -127.94(15) . . . . ?

_refine_diff_density_max         0.241
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.041



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM, PE'
####################################################################### 
# 
# 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_waf013
_database_code_depnum_ccdc_archive 'CCDC 2212551'
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University, Chengdu, China
China
;
_audit_update_record             
;
2022-10-12 deposited with the CCDC.	2023-01-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H23 F O3'
_chemical_formula_sum            'C26 H23 F O3'
_chemical_formula_weight         402.44

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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

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

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

_cell_length_a                   8.7024(3)
_cell_length_b                   13.0704(5)
_cell_length_c                   18.7294(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2130.35(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9966
_cell_measurement_theta_min      4.12
_cell_measurement_theta_max      68.26

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_F_000             848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.704
_exptl_crystal_size_mid          0.335
_exptl_crystal_size_min          0.322
_exptl_absorpt_coefficient_mu    0.706
_shelx_estimated_absorpt_T_min   0.636
_shelx_estimated_absorpt_T_max   0.804
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6824
_exptl_absorpt_correction_T_max  0.8435
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11201
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.124
_diffrn_reflns_theta_max         68.250
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             3883
_reflns_number_gt                3792
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.742
_reflns_Friedel_fraction_max     0.992
_reflns_Friedel_fraction_full    0.993

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0276P)²+0.3064P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.0103(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1585 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.02(5)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         3883
_refine_ls_number_parameters     275
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0273
_refine_ls_wR_factor_ref         0.0674
_refine_ls_wR_factor_gt          0.0668
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F F 1.12907(14) 0.52478(11) 0.58498(6) 0.0484(3) Uani 1 1 d . . . . .
O1 O -0.10359(15) 0.70135(11) 0.36574(7) 0.0342(3) Uani 1 1 d . . . . .
O2 O 0.09289(17) 0.74449(10) 0.43645(7) 0.0370(3) Uani 1 1 d . . . . .
O3 O 0.50278(16) 0.33531(11) 0.50196(9) 0.0483(4) Uani 1 1 d . . . . .
C1 C 0.47342(19) 0.46710(13) 0.41892(9) 0.0262(4) Uani 1 1 d . . . . .
C2 C 0.5309(2) 0.52852(14) 0.36843(9) 0.0291(4) Uani 1 1 d . . . . .
H2 H 0.635114 0.550216 0.368113 0.035 Uiso 1 1 calc R U . . .
C3 C 0.4149(2) 0.56111(14) 0.31102(9) 0.0291(4) Uani 1 1 d . . . . .
C4 C 0.29446(19) 0.62008(13) 0.35664(9) 0.0267(4) Uani 1 1 d . . . . .
H4 H 0.326831 0.689577 0.373140 0.032 Uiso 1 1 calc R U . . .
C5 C 0.22977(18) 0.55197(13) 0.41302(8) 0.0234(3) Uani 1 1 d . . . . .
H5 H 0.225056 0.582060 0.462057 0.028 Uiso 1 1 calc R U . . .
C7 C 0.30233(18) 0.44415(13) 0.40799(8) 0.0247(3) Uani 1 1 d . . . . .
H7 H 0.261055 0.396545 0.445127 0.030 Uiso 1 1 calc R U . . .
C8 C 0.28653(19) 0.40072(13) 0.33294(9) 0.0268(4) Uani 1 1 d . . . . .
C9 C 0.3440(2) 0.46219(15) 0.28384(9) 0.0294(4) Uani 1 1 d . . . . .
H9 H 0.341268 0.445624 0.234471 0.035 Uiso 1 1 calc R U . . .
C10 C 0.2140(2) 0.29824(14) 0.32280(10) 0.0342(4) Uani 1 1 d . . . . .
H10A H 0.197937 0.285789 0.271742 0.051 Uiso 1 1 calc R U . . .
H10B H 0.114845 0.296456 0.347602 0.051 Uiso 1 1 calc R U . . .
H10C H 0.281482 0.245209 0.342396 0.051 Uiso 1 1 calc R U . . .
C11 C 0.4849(3) 0.62721(18) 0.25224(11) 0.0409(5) Uani 1 1 d . . . . .
H11A H 0.570206 0.590302 0.229789 0.061 Uiso 1 1 calc R U . . .
H11B H 0.523048 0.691228 0.272918 0.061 Uiso 1 1 calc R U . . .
H11C H 0.406445 0.642523 0.216258 0.061 Uiso 1 1 calc R U . . .
C21 C -0.1880(3) 0.78709(16) 0.39463(12) 0.0414(5) Uani 1 1 d . . . . .
H21A H -0.290514 0.789492 0.373065 0.062 Uiso 1 1 calc R U . . .
H21B H -0.132976 0.850703 0.383936 0.062 Uiso 1 1 calc R U . . .
H21C H -0.197651 0.779233 0.446467 0.062 Uiso 1 1 calc R U . . .
C22 C 0.0388(2) 0.68951(13) 0.39125(9) 0.0274(4) Uani 1 1 d . . . . .
C23 C 0.1204(2) 0.59961(13) 0.35810(9) 0.0252(4) Uani 1 1 d . . . . .
C24 C 0.0287(2) 0.54265(14) 0.30347(9) 0.0288(4) Uani 1 1 d . . . . .
C25 C -0.0672(2) 0.46368(15) 0.32423(10) 0.0342(4) Uani 1 1 d . . . . .
H25 H -0.070475 0.443611 0.372958 0.041 Uiso 1 1 calc R U . . .
C26 C -0.1589(3) 0.4133(2) 0.27461(14) 0.0518(6) Uani 1 1 d . . . . .
H26 H -0.223968 0.358896 0.289343 0.062 Uiso 1 1 calc R U . . .
C27 C -0.1551(3) 0.4429(2) 0.20366(14) 0.0624(8) Uani 1 1 d . . . . .
H27 H -0.216117 0.407987 0.169372 0.075 Uiso 1 1 calc R U . . .
C28 C -0.0626(3) 0.5229(2) 0.18295(12) 0.0599(8) Uani 1 1 d . . . . .
H28 H -0.061449 0.543786 0.134370 0.072 Uiso 1 1 calc R U . . .
C29 C 0.0289(3) 0.57340(18) 0.23224(10) 0.0428(5) Uani 1 1 d . . . . .
H29 H 0.091768 0.628927 0.217453 0.051 Uiso 1 1 calc R U . . .
C31 C 0.5579(2) 0.41188(13) 0.47456(9) 0.0282(4) Uani 1 1 d . . . . .
C32 C 0.71405(19) 0.44593(13) 0.49802(8) 0.0248(3) Uani 1 1 d . . . . .
C33 C 0.8204(2) 0.37087(14) 0.51626(9) 0.0287(4) Uani 1 1 d . . . . .
H33 H 0.795470 0.300803 0.509316 0.034 Uiso 1 1 calc R U . . .
C34 C 0.9620(2) 0.39712(15) 0.54441(10) 0.0333(4) Uani 1 1 d . . . . .
H34 H 1.036000 0.346255 0.555888 0.040 Uiso 1 1 calc R U . . .
C35 C 0.9923(2) 0.49933(16) 0.55523(9) 0.0328(4) Uani 1 1 d . . . . .
C36 C 0.8911(2) 0.57579(15) 0.53778(9) 0.0335(4) Uani 1 1 d . . . . .
H36 H 0.916649 0.645544 0.545680 0.040 Uiso 1 1 calc R U . . .
C37 C 0.7502(2) 0.54866(14) 0.50820(9) 0.0287(4) Uani 1 1 d . . . . .
H37 H 0.678702 0.600205 0.494962 0.034 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
F C35 1.356(2) . ?
O1 C22 1.337(2) . ?
O1 C21 1.445(2) . ?
O2 C22 1.206(2) . ?
O3 C31 1.223(2) . ?
C1 C2 1.338(3) . ?
C1 C31 1.466(2) . ?
C1 C7 1.533(2) . ?
C2 C3 1.535(2) . ?
C3 C9 1.520(3) . ?
C3 C11 1.527(2) . ?
C3 C4 1.556(2) . ?
C4 C5 1.491(2) . ?
C4 C23 1.538(2) . ?
C5 C23 1.533(2) . ?
C5 C7 1.547(2) . ?
C7 C8 1.522(2) . ?
C8 C9 1.320(3) . ?
C8 C10 1.493(3) . ?
C22 C23 1.507(2) . ?
C23 C24 1.496(2) . ?
C24 C25 1.383(3) . ?
C24 C29 1.393(3) . ?
C25 C26 1.391(3) . ?
C26 C27 1.384(4) . ?
C27 C28 1.376(4) . ?
C28 C29 1.387(3) . ?
C31 C32 1.496(2) . ?
C32 C33 1.391(2) . ?
C32 C37 1.392(2) . ?
C33 C34 1.384(3) . ?
C34 C35 1.377(3) . ?
C35 C36 1.371(3) . ?
C36 C37 1.392(3) . ?

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
C22 O1 C21 115.28(15) . . ?
C2 C1 C31 127.62(15) . . ?
C2 C1 C7 112.74(15) . . ?
C31 C1 C7 119.09(15) . . ?
C1 C2 C3 114.55(15) . . ?
C9 C3 C11 113.69(15) . . ?
C9 C3 C2 105.39(14) . . ?
C11 C3 C2 113.54(16) . . ?
C9 C3 C4 109.39(14) . . ?
C11 C3 C4 112.62(15) . . ?
C2 C3 C4 101.29(13) . . ?
C5 C4 C23 60.79(11) . . ?
C5 C4 C3 110.32(14) . . ?
C23 C4 C3 125.91(15) . . ?
C4 C5 C23 61.11(11) . . ?
C4 C5 C7 110.27(13) . . ?
C23 C5 C7 125.62(14) . . ?
C8 C7 C1 106.51(13) . . ?
C8 C7 C5 111.04(13) . . ?
C1 C7 C5 102.13(13) . . ?
C9 C8 C10 128.16(16) . . ?
C9 C8 C7 112.47(16) . . ?
C10 C8 C7 119.36(15) . . ?
C8 C9 C3 115.99(15) . . ?
O2 C22 O1 122.91(17) . . ?
O2 C22 C23 124.75(16) . . ?
O1 C22 C23 112.33(15) . . ?
C24 C23 C22 114.73(14) . . ?
C24 C23 C5 125.99(15) . . ?
C22 C23 C5 109.44(13) . . ?
C24 C23 C4 126.85(15) . . ?
C22 C23 C4 109.62(14) . . ?
C5 C23 C4 58.10(11) . . ?
C25 C24 C29 119.03(18) . . ?
C25 C24 C23 120.07(16) . . ?
C29 C24 C23 120.70(18) . . ?
C24 C25 C26 120.8(2) . . ?
C27 C26 C25 119.7(3) . . ?
C28 C27 C26 119.8(2) . . ?
C27 C28 C29 120.7(2) . . ?
C28 C29 C24 120.0(2) . . ?
O3 C31 C1 120.29(16) . . ?
O3 C31 C32 118.48(16) . . ?
C1 C31 C32 121.22(15) . . ?
C33 C32 C37 119.75(16) . . ?
C33 C32 C31 117.81(15) . . ?
C37 C32 C31 122.17(16) . . ?
C34 C33 C32 120.74(17) . . ?
C35 C34 C33 117.83(18) . . ?
F C35 C36 118.86(18) . . ?
F C35 C34 117.80(18) . . ?
C36 C35 C34 123.34(17) . . ?
C35 C36 C37 118.35(17) . . ?
C36 C37 C32 119.95(17) . . ?

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
C31 C1 C2 C3 170.73(16) . . . . ?
C7 C1 C2 C3 -0.6(2) . . . . ?
C1 C2 C3 C9 -52.35(19) . . . . ?
C1 C2 C3 C11 -177.41(17) . . . . ?
C1 C2 C3 C4 61.60(19) . . . . ?
C9 C3 C4 C5 52.46(18) . . . . ?
C11 C3 C4 C5 179.91(15) . . . . ?
C2 C3 C4 C5 -58.46(17) . . . . ?
C9 C3 C4 C23 -15.5(2) . . . . ?
C11 C3 C4 C23 111.89(19) . . . . ?
C2 C3 C4 C23 -126.47(17) . . . . ?
C3 C4 C5 C23 -120.64(16) . . . . ?
C23 C4 C5 C7 120.35(15) . . . . ?
C3 C4 C5 C7 -0.28(18) . . . . ?
C2 C1 C7 C8 55.17(19) . . . . ?
C31 C1 C7 C8 -116.99(16) . . . . ?
C2 C1 C7 C5 -61.36(17) . . . . ?
C31 C1 C7 C5 126.48(15) . . . . ?
C4 C5 C7 C8 -53.44(18) . . . . ?
C23 C5 C7 C8 14.9(2) . . . . ?
C4 C5 C7 C1 59.76(16) . . . . ?
C23 C5 C7 C1 128.12(16) . . . . ?
C1 C7 C8 C9 -55.41(19) . . . . ?
C5 C7 C8 C9 55.00(19) . . . . ?
C1 C7 C8 C10 123.74(16) . . . . ?
C5 C7 C8 C10 -125.84(16) . . . . ?
C10 C8 C9 C3 -178.30(16) . . . . ?
C7 C8 C9 C3 0.8(2) . . . . ?
C11 C3 C9 C8 177.78(17) . . . . ?
C2 C3 C9 C8 52.81(19) . . . . ?
C4 C3 C9 C8 -55.4(2) . . . . ?
C21 O1 C22 O2 1.8(3) . . . . ?
C21 O1 C22 C23 -179.26(16) . . . . ?
O2 C22 C23 C24 179.57(17) . . . . ?
O1 C22 C23 C24 0.6(2) . . . . ?
O2 C22 C23 C5 31.5(2) . . . . ?
O1 C22 C23 C5 -147.45(14) . . . . ?
O2 C22 C23 C4 -30.5(2) . . . . ?
O1 C22 C23 C4 150.52(14) . . . . ?
C4 C5 C23 C24 114.90(19) . . . . ?
C7 C5 C23 C24 19.6(3) . . . . ?
C4 C5 C23 C22 -101.52(16) . . . . ?
C7 C5 C23 C22 163.23(15) . . . . ?
C7 C5 C23 C4 -95.25(17) . . . . ?
C5 C4 C23 C24 -113.5(2) . . . . ?
C3 C4 C23 C24 -18.5(3) . . . . ?
C5 C4 C23 C22 101.20(15) . . . . ?
C3 C4 C23 C22 -163.85(15) . . . . ?
C3 C4 C23 C5 94.95(18) . . . . ?
C22 C23 C24 C25 -88.0(2) . . . . ?
C5 C23 C24 C25 54.0(2) . . . . ?
C4 C23 C24 C25 128.22(19) . . . . ?
C22 C23 C24 C29 86.8(2) . . . . ?
C5 C23 C24 C29 -131.23(19) . . . . ?
C4 C23 C24 C29 -57.0(3) . . . . ?
C29 C24 C25 C26 1.9(3) . . . . ?
C23 C24 C25 C26 176.79(17) . . . . ?
C24 C25 C26 C27 -0.4(3) . . . . ?
C25 C26 C27 C28 -1.1(4) . . . . ?
C26 C27 C28 C29 1.1(4) . . . . ?
C27 C28 C29 C24 0.5(3) . . . . ?
C25 C24 C29 C28 -2.0(3) . . . . ?
C23 C24 C29 C28 -176.81(18) . . . . ?
C2 C1 C31 O3 -156.4(2) . . . . ?
C7 C1 C31 O3 14.4(3) . . . . ?
C2 C1 C31 C32 22.2(3) . . . . ?
C7 C1 C31 C32 -166.94(15) . . . . ?
O3 C31 C32 C33 34.4(2) . . . . ?
C1 C31 C32 C33 -144.25(16) . . . . ?
O3 C31 C32 C37 -139.61(19) . . . . ?
C1 C31 C32 C37 41.7(2) . . . . ?
C37 C32 C33 C34 -0.1(3) . . . . ?
C31 C32 C33 C34 -174.22(16) . . . . ?
C32 C33 C34 C35 1.5(3) . . . . ?
C33 C34 C35 F 177.89(16) . . . . ?
C33 C34 C35 C36 -1.8(3) . . . . ?
F C35 C36 C37 -179.12(15) . . . . ?
C34 C35 C36 C37 0.6(3) . . . . ?
C35 C36 C37 C32 1.0(3) . . . . ?
C33 C32 C37 C36 -1.2(2) . . . . ?
C31 C32 C37 C36 172.69(16) . . . . ?

_refine_diff_density_max         0.163
_refine_diff_density_min         -0.106
_refine_diff_density_rms         0.027



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM, PE'
####################################################################### 
# 
# 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_waf010
_database_code_depnum_ccdc_archive 'CCDC 2155946'
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University, Chengdu, China
China
;
_audit_update_record             
;
2022-03-02 deposited with the CCDC.	2023-01-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H30 O5'
_chemical_formula_sum            'C29 H30 O5'
_chemical_formula_weight         458.53

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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   9.97020(10)
_cell_length_b                   9.97020(10)
_cell_length_c                   48.7176(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4842.77(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9409
_cell_measurement_theta_min      3.63
_cell_measurement_theta_max      68.28

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_F_000             1952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.777
_exptl_crystal_size_mid          0.678
_exptl_crystal_size_min          0.348
_exptl_absorpt_coefficient_mu    0.685
_shelx_estimated_absorpt_T_min   0.618
_shelx_estimated_absorpt_T_max   0.796
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7085
_exptl_absorpt_correction_T_max  0.8731
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43923
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_theta_min         3.629
_diffrn_reflns_theta_max         68.358
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             4386
_reflns_number_gt                4327
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.649
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    0.994

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0310P)²+1.1658P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0048(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1694 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.01(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4386
_refine_ls_number_parameters     323
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0274
_refine_ls_wR_factor_ref         0.0704
_refine_ls_wR_factor_gt          0.0700
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.59435(14) 0.92080(14) 0.44291(3) 0.0347(3) Uani 1 1 d . . . . .
O2 O 0.64440(15) 0.71796(14) 0.45910(3) 0.0456(4) Uani 1 1 d . . . . .
O3 O 0.40189(18) 0.44640(14) 0.53350(3) 0.0448(4) Uani 1 1 d . . . . .
O4 O 0.45141(15) 0.53843(14) 0.57418(3) 0.0365(3) Uani 1 1 d . . . . .
O5 O 0.25025(13) 0.85856(14) 0.58502(3) 0.0333(3) Uani 1 1 d . . . . .
C1 C 0.7136(2) 0.9176(2) 0.42605(4) 0.0394(5) Uani 1 1 d . . . . .
H1A H 0.733193 1.008230 0.419348 0.059 Uiso 1 1 calc R U . . .
H1B H 0.698990 0.857625 0.410399 0.059 Uiso 1 1 calc R U . . .
H1C H 0.789395 0.884945 0.436960 0.059 Uiso 1 1 calc R U . . .
C2 C 0.57171(17) 0.81413(17) 0.45863(3) 0.0246(4) Uani 1 1 d . . . . .
C3 C 0.44914(17) 0.83397(16) 0.47639(3) 0.0223(3) Uani 1 1 d . . . . .
C4 C 0.49424(16) 0.84311(17) 0.50662(3) 0.0216(3) Uani 1 1 d . . . . .
H4 H 0.593044 0.835961 0.509837 0.026 Uiso 1 1 calc R U . . .
C5 C 0.41360(17) 0.91000(17) 0.52968(3) 0.0225(3) Uani 1 1 d . . . . .
C6 C 0.41999(17) 0.79660(17) 0.55271(3) 0.0227(3) Uani 1 1 d . . . . .
H6 H 0.515287 0.767368 0.554993 0.027 Uiso 1 1 calc R U . . .
C7 C 0.33542(17) 0.67507(17) 0.54286(3) 0.0230(3) Uani 1 1 d . . . . .
H7 H 0.249883 0.677221 0.553573 0.028 Uiso 1 1 calc R U . . .
C8 C 0.29623(17) 0.69416(17) 0.51205(3) 0.0244(3) Uani 1 1 d . . . . .
H8 H 0.247293 0.614142 0.504779 0.029 Uiso 1 1 calc R U . . .
C9 C 0.42715(17) 0.71820(16) 0.49643(3) 0.0221(3) Uani 1 1 d . . . . .
H9 H 0.486386 0.638202 0.493924 0.026 Uiso 1 1 calc R U . . .
C10 C 0.26856(17) 0.92563(18) 0.52195(3) 0.0248(4) Uani 1 1 d . . . . .
H10 H 0.223279 1.009135 0.523465 0.030 Uiso 1 1 calc R U . . .
C11 C 0.20723(17) 0.81589(18) 0.51285(3) 0.0256(4) Uani 1 1 d . . . . .
C12 C 0.4782(2) 1.04168(18) 0.53887(4) 0.0313(4) Uani 1 1 d . . . . .
H12A H 0.476612 1.105958 0.523650 0.047 Uiso 1 1 calc R U . . .
H12B H 0.571232 1.025025 0.544381 0.047 Uiso 1 1 calc R U . . .
H12C H 0.428095 1.078448 0.554453 0.047 Uiso 1 1 calc R U . . .
C13 C 0.06130(19) 0.8036(2) 0.50625(4) 0.0390(5) Uani 1 1 d . . . . .
H13A H 0.014109 0.884271 0.512483 0.058 Uiso 1 1 calc R U . . .
H13B H 0.024202 0.724793 0.515577 0.058 Uiso 1 1 calc R U . . .
H13C H 0.049927 0.793668 0.486377 0.058 Uiso 1 1 calc R U . . .
C14 C 0.39994(19) 0.54120(18) 0.54865(3) 0.0277(4) Uani 1 1 d . . . . .
C15 C 0.5149(3) 0.4138(2) 0.58217(5) 0.0498(6) Uani 1 1 d D . . . .
H15A H 0.444609 0.348307 0.587312 0.060 Uiso 0.45(3) 1 calc R U P A 1
H15B H 0.564266 0.376982 0.566242 0.060 Uiso 0.45(3) 1 calc R U P A 1
H15C H 0.596228 0.397160 0.571040 0.060 Uiso 0.55(3) 1 calc R U P A 2
H15D H 0.452448 0.337440 0.579856 0.060 Uiso 0.55(3) 1 calc R U P A 2
C16X C 0.6038(19) 0.4289(11) 0.6042(4) 0.061(3) Uani 0.45(3) 1 d D . P A 1
H16A H 0.674676 0.492332 0.599113 0.092 Uiso 0.45(3) 1 calc R U P A 1
H16B H 0.643824 0.341869 0.608653 0.092 Uiso 0.45(3) 1 calc R U P A 1
H16C H 0.555068 0.463149 0.620190 0.092 Uiso 0.45(3) 1 calc R U P A 1
C16Y C 0.5513(15) 0.4332(10) 0.6126(2) 0.058(2) Uani 0.55(3) 1 d D . P A 2
H16D H 0.605760 0.514439 0.614647 0.086 Uiso 0.55(3) 1 calc R U P A 2
H16E H 0.602440 0.355413 0.619054 0.086 Uiso 0.55(3) 1 calc R U P A 2
H16F H 0.469069 0.442108 0.623444 0.086 Uiso 0.55(3) 1 calc R U P A 2
C21 C 0.34053(17) 0.91319(18) 0.46266(3) 0.0240(3) Uani 1 1 d . . . . .
C22 C 0.24172(19) 0.8463(2) 0.44789(3) 0.0294(4) Uani 1 1 d . . . . .
H22 H 0.241786 0.751036 0.447299 0.035 Uiso 1 1 calc R U . . .
C23 C 0.1427(2) 0.9174(2) 0.43395(4) 0.0393(5) Uani 1 1 d . . . . .
H23 H 0.075425 0.870558 0.424000 0.047 Uiso 1 1 calc R U . . .
C24 C 0.1421(2) 1.0561(2) 0.43456(4) 0.0416(5) Uani 1 1 d . . . . .
H24 H 0.073733 1.104767 0.425332 0.050 Uiso 1 1 calc R U . . .
C25 C 0.2420(2) 1.1235(2) 0.44873(4) 0.0369(5) Uani 1 1 d . . . . .
H25 H 0.242656 1.218760 0.448999 0.044 Uiso 1 1 calc R U . . .
C26 C 0.34080(19) 1.05298(19) 0.46248(3) 0.0294(4) Uani 1 1 d . . . . .
H26 H 0.409521 1.100304 0.471892 0.035 Uiso 1 1 calc R U . . .
C31 C 0.36976(17) 0.85279(17) 0.57989(3) 0.0243(4) Uani 1 1 d . . . . .
C32 C 0.46931(18) 0.90841(18) 0.59983(3) 0.0271(4) Uani 1 1 d . . . . .
C33 C 0.4296(2) 1.0147(2) 0.61658(4) 0.0340(4) Uani 1 1 d . . . . .
H33 H 0.341931 1.051007 0.614746 0.041 Uiso 1 1 calc R U . . .
C34 C 0.5166(2) 1.0677(2) 0.63580(4) 0.0425(5) Uani 1 1 d . . . . .
H34 H 0.489143 1.140699 0.646993 0.051 Uiso 1 1 calc R U . . .
C35 C 0.6439(2) 1.0142(2) 0.63871(4) 0.0441(5) Uani 1 1 d . . . . .
H35 H 0.703670 1.050446 0.651955 0.053 Uiso 1 1 calc R U . . .
C36 C 0.6842(2) 0.9083(2) 0.62245(4) 0.0427(5) Uani 1 1 d . . . . .
H36 H 0.771166 0.870995 0.624682 0.051 Uiso 1 1 calc R U . . .
C37 C 0.5974(2) 0.8560(2) 0.60277(4) 0.0345(4) Uani 1 1 d . . . . .
H37 H 0.625988 0.784260 0.591341 0.041 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
O1 C2 1.330(2) . ?
O1 C1 1.445(2) . ?
O2 C2 1.202(2) . ?
O3 C14 1.199(2) . ?
O4 C14 1.346(2) . ?
O4 C15 1.447(2) . ?
O5 C31 1.219(2) . ?
C2 C3 1.510(2) . ?
C3 C21 1.498(2) . ?
C3 C9 1.528(2) . ?
C3 C4 1.542(2) . ?
C4 C9 1.498(2) . ?
C4 C5 1.534(2) . ?
C5 C10 1.503(2) . ?
C5 C12 1.529(2) . ?
C5 C6 1.594(2) . ?
C6 C31 1.523(2) . ?
C6 C7 1.552(2) . ?
C7 C14 1.508(2) . ?
C7 C8 1.563(2) . ?
C8 C11 1.504(2) . ?
C8 C9 1.530(2) . ?
C10 C11 1.329(3) . ?
C11 C13 1.495(2) . ?
C15 C16X 1.399(9) . ?
C15 C16Y 1.538(8) . ?
C21 C22 1.390(3) . ?
C21 C26 1.394(3) . ?
C22 C23 1.392(3) . ?
C23 C24 1.383(3) . ?
C24 C25 1.386(3) . ?
C25 C26 1.383(3) . ?
C31 C32 1.496(2) . ?
C32 C37 1.388(3) . ?
C32 C33 1.395(3) . ?
C33 C34 1.382(3) . ?
C34 C35 1.384(3) . ?
C35 C36 1.380(3) . ?
C36 C37 1.392(3) . ?

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 O1 C1 116.71(14) . . ?
C14 O4 C15 115.64(16) . . ?
O2 C2 O1 123.13(16) . . ?
O2 C2 C3 125.54(16) . . ?
O1 C2 C3 111.26(14) . . ?
C21 C3 C2 113.45(13) . . ?
C21 C3 C9 125.45(14) . . ?
C2 C3 C9 112.54(13) . . ?
C21 C3 C4 127.30(14) . . ?
C2 C3 C4 108.60(13) . . ?
C9 C3 C4 58.42(10) . . ?
C9 C4 C5 111.71(13) . . ?
C9 C4 C3 60.29(10) . . ?
C5 C4 C3 124.89(14) . . ?
C10 C5 C12 112.93(15) . . ?
C10 C5 C4 111.46(13) . . ?
C12 C5 C4 111.52(14) . . ?
C10 C5 C6 106.77(13) . . ?
C12 C5 C6 112.71(13) . . ?
C4 C5 C6 100.72(12) . . ?
C31 C6 C7 112.17(14) . . ?
C31 C6 C5 109.76(13) . . ?
C7 C6 C5 108.33(13) . . ?
C14 C7 C6 113.67(14) . . ?
C14 C7 C8 113.20(14) . . ?
C6 C7 C8 109.73(13) . . ?
C11 C8 C9 112.95(14) . . ?
C11 C8 C7 102.76(13) . . ?
C9 C8 C7 106.47(13) . . ?
C4 C9 C3 61.29(10) . . ?
C4 C9 C8 110.27(13) . . ?
C3 C9 C8 123.97(14) . . ?
C11 C10 C5 116.16(15) . . ?
C10 C11 C13 125.93(17) . . ?
C10 C11 C8 113.67(15) . . ?
C13 C11 C8 120.16(17) . . ?
O3 C14 O4 123.12(17) . . ?
O3 C14 C7 126.12(17) . . ?
O4 C14 C7 110.70(15) . . ?
C16X C15 O4 113.0(6) . . ?
O4 C15 C16Y 104.8(4) . . ?
C22 C21 C26 118.55(17) . . ?
C22 C21 C3 119.37(16) . . ?
C26 C21 C3 121.91(16) . . ?
C21 C22 C23 120.70(18) . . ?
C24 C23 C22 120.1(2) . . ?
C23 C24 C25 119.51(18) . . ?
C26 C25 C24 120.44(19) . . ?
C25 C26 C21 120.66(19) . . ?
O5 C31 C32 119.88(15) . . ?
O5 C31 C6 121.14(15) . . ?
C32 C31 C6 118.89(14) . . ?
C37 C32 C33 119.17(17) . . ?
C37 C32 C31 122.56(16) . . ?
C33 C32 C31 118.24(16) . . ?
C34 C33 C32 120.56(19) . . ?
C33 C34 C35 119.88(19) . . ?
C36 C35 C34 120.20(19) . . ?
C35 C36 C37 120.1(2) . . ?
C32 C37 C36 120.11(18) . . ?

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
C1 O1 C2 O2 -0.5(3) . . . . ?
C1 O1 C2 C3 176.52(15) . . . . ?
O2 C2 C3 C21 -148.07(19) . . . . ?
O1 C2 C3 C21 35.0(2) . . . . ?
O2 C2 C3 C9 1.8(2) . . . . ?
O1 C2 C3 C9 -175.17(14) . . . . ?
O2 C2 C3 C4 64.5(2) . . . . ?
O1 C2 C3 C4 -112.46(16) . . . . ?
C21 C3 C4 C9 112.80(19) . . . . ?
C2 C3 C4 C9 -105.54(15) . . . . ?
C21 C3 C4 C5 15.8(3) . . . . ?
C2 C3 C4 C5 157.48(15) . . . . ?
C9 C3 C4 C5 -96.97(17) . . . . ?
C9 C4 C5 C10 -49.46(18) . . . . ?
C3 C4 C5 C10 18.7(2) . . . . ?
C9 C4 C5 C12 -176.69(14) . . . . ?
C3 C4 C5 C12 -108.57(18) . . . . ?
C9 C4 C5 C6 63.49(16) . . . . ?
C3 C4 C5 C6 131.62(16) . . . . ?
C10 C5 C6 C31 -74.94(16) . . . . ?
C12 C5 C6 C31 49.62(19) . . . . ?
C4 C5 C6 C31 168.57(13) . . . . ?
C10 C5 C6 C7 47.83(17) . . . . ?
C12 C5 C6 C7 172.39(14) . . . . ?
C4 C5 C6 C7 -68.65(16) . . . . ?
C31 C6 C7 C14 -100.32(16) . . . . ?
C5 C6 C7 C14 138.38(14) . . . . ?
C31 C6 C7 C8 131.80(14) . . . . ?
C5 C6 C7 C8 10.50(18) . . . . ?
C14 C7 C8 C11 167.14(14) . . . . ?
C6 C7 C8 C11 -64.72(17) . . . . ?
C14 C7 C8 C9 -73.93(17) . . . . ?
C6 C7 C8 C9 54.21(17) . . . . ?
C5 C4 C9 C3 118.80(15) . . . . ?
C5 C4 C9 C8 0.31(18) . . . . ?
C3 C4 C9 C8 -118.48(15) . . . . ?
C21 C3 C9 C4 -115.82(17) . . . . ?
C2 C3 C9 C4 98.64(15) . . . . ?
C21 C3 C9 C8 -19.7(2) . . . . ?
C2 C3 C9 C8 -165.21(14) . . . . ?
C4 C3 C9 C8 96.16(16) . . . . ?
C11 C8 C9 C4 50.37(18) . . . . ?
C7 C8 C9 C4 -61.67(17) . . . . ?
C11 C8 C9 C3 -18.0(2) . . . . ?
C7 C8 C9 C3 -130.04(15) . . . . ?
C12 C5 C10 C11 177.78(14) . . . . ?
C4 C5 C10 C11 51.3(2) . . . . ?
C6 C5 C10 C11 -57.79(18) . . . . ?
C5 C10 C11 C13 174.41(16) . . . . ?
C5 C10 C11 C8 0.1(2) . . . . ?
C9 C8 C11 C10 -52.60(19) . . . . ?
C7 C8 C11 C10 61.70(18) . . . . ?
C9 C8 C11 C13 132.74(17) . . . . ?
C7 C8 C11 C13 -112.96(17) . . . . ?
C15 O4 C14 O3 2.2(3) . . . . ?
C15 O4 C14 C7 179.34(16) . . . . ?
C6 C7 C14 O3 -139.19(19) . . . . ?
C8 C7 C14 O3 -13.1(3) . . . . ?
C6 C7 C14 O4 43.78(19) . . . . ?
C8 C7 C14 O4 169.86(15) . . . . ?
C14 O4 C15 C16X 159.7(11) . . . . ?
C14 O4 C15 C16Y -174.6(6) . . . . ?
C2 C3 C21 C22 91.33(19) . . . . ?
C9 C3 C21 C22 -53.9(2) . . . . ?
C4 C3 C21 C22 -128.53(18) . . . . ?
C2 C3 C21 C26 -83.76(19) . . . . ?
C9 C3 C21 C26 130.96(18) . . . . ?
C4 C3 C21 C26 56.4(2) . . . . ?
C26 C21 C22 C23 -2.0(3) . . . . ?
C3 C21 C22 C23 -177.30(16) . . . . ?
C21 C22 C23 C24 0.3(3) . . . . ?
C22 C23 C24 C25 1.1(3) . . . . ?
C23 C24 C25 C26 -0.8(3) . . . . ?
C24 C25 C26 C21 -0.9(3) . . . . ?
C22 C21 C26 C25 2.3(3) . . . . ?
C3 C21 C26 C25 177.48(15) . . . . ?
C7 C6 C31 O5 -37.8(2) . . . . ?
C5 C6 C31 O5 82.6(2) . . . . ?
C7 C6 C31 C32 145.53(15) . . . . ?
C5 C6 C31 C32 -93.99(17) . . . . ?
O5 C31 C32 C37 149.31(19) . . . . ?
C6 C31 C32 C37 -34.0(2) . . . . ?
O5 C31 C32 C33 -28.8(3) . . . . ?
C6 C31 C32 C33 147.84(17) . . . . ?
C37 C32 C33 C34 0.2(3) . . . . ?
C31 C32 C33 C34 178.45(17) . . . . ?
C32 C33 C34 C35 -0.7(3) . . . . ?
C33 C34 C35 C36 0.1(3) . . . . ?
C34 C35 C36 C37 0.8(4) . . . . ?
C33 C32 C37 C36 0.7(3) . . . . ?
C31 C32 C37 C36 -177.40(19) . . . . ?
C35 C36 C37 C32 -1.3(3) . . . . ?

_refine_diff_density_max         0.189
_refine_diff_density_min         -0.116
_refine_diff_density_rms         0.030



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM, PE'
####################################################################### 
# 
# 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_waf014
_database_code_depnum_ccdc_archive 'CCDC 2212550'
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University, Chengdu, China
China
;
_audit_update_record             
;
2022-10-12 deposited with the CCDC.	2023-01-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C53 H84 Co N4 O6, 2(Cl O4), C4 H8 O'
_chemical_formula_sum            'C57 H92 Cl2 Co N4 O15'
_chemical_formula_weight         1203.17

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   11.4334(7)
_cell_length_b                   13.0191(8)
_cell_length_c                   41.707(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6208.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9714
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      25.31

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_F_000             2572
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.583
_exptl_crystal_size_mid          0.436
_exptl_crystal_size_min          0.422
_exptl_absorpt_coefficient_mu    0.428
_shelx_estimated_absorpt_T_min   0.788
_shelx_estimated_absorpt_T_max   0.840
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7796
_exptl_absorpt_correction_T_max  0.9105
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46765
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_theta_min         2.143
_diffrn_reflns_theta_max         25.379
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11374
_reflns_number_gt                10340
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.797
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.999

_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. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0517P)²+2.8464P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.007(16)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         11374
_refine_ls_number_parameters     778
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.1059
_refine_ls_wR_factor_gt          0.1012
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co 0.72661(4) 0.36358(4) 0.36761(2) 0.02655(12) Uani 1 1 d . . . . .
O1 O 0.5618(2) 0.41579(18) 0.36564(6) 0.0277(5) Uani 1 1 d . . . . .
O2 O 0.7137(2) 0.3166(2) 0.31962(6) 0.0336(6) Uani 1 1 d . . . . .
O3 O 0.6890(2) 0.22602(19) 0.38620(5) 0.0284(5) Uani 1 1 d . . . . .
O4 O 0.7427(3) 0.42048(19) 0.41424(6) 0.0355(6) Uani 1 1 d . . . . .
N1 N 0.4787(3) 0.3685(3) 0.34605(7) 0.0292(6) Uani 1 1 d . . . . .
N2 N 0.6173(3) 0.2595(3) 0.27628(7) 0.0327(7) Uani 1 1 d D . . . .
H2N H 0.548(3) 0.262(3) 0.2662(9) 0.034(11) Uiso 1 1 d D . . . .
N3 N 0.6321(3) 0.2157(2) 0.41563(7) 0.0286(7) Uani 1 1 d . . . . .
N4 N 0.7215(4) 0.4263(2) 0.46747(7) 0.0371(7) Uani 1 1 d D . . . .
H4N H 0.703(4) 0.391(3) 0.4855(7) 0.040(12) Uiso 1 1 d D . . . .
C1 C 0.4576(4) 0.2577(3) 0.35515(9) 0.0330(8) Uani 1 1 d . . . . .
H1A H 0.528751 0.218107 0.349680 0.040 Uiso 1 1 calc R U . . .
H1B H 0.393309 0.231164 0.341585 0.040 Uiso 1 1 calc R U . . .
C2 C 0.4271(3) 0.2354(3) 0.38999(9) 0.0361(9) Uani 1 1 d . . . . .
H2A H 0.352053 0.270245 0.394668 0.043 Uiso 1 1 calc R U . . .
H2B H 0.412693 0.160636 0.391807 0.043 Uiso 1 1 calc R U . . .
C3 C 0.5125(3) 0.2648(3) 0.41636(9) 0.0328(8) Uani 1 1 d . . . . .
H3A H 0.523134 0.340207 0.415689 0.039 Uiso 1 1 calc R U . . .
H3B H 0.475825 0.247979 0.437216 0.039 Uiso 1 1 calc R U . . .
C11 C 0.3704(4) 0.4379(3) 0.34510(9) 0.0369(9) Uani 1 1 d . . . . .
H11 H 0.304500 0.398063 0.335429 0.044 Uiso 1 1 calc R U . . .
C12 C 0.3311(4) 0.4777(4) 0.37755(10) 0.0476(11) Uani 1 1 d . . . . .
H12A H 0.399515 0.499934 0.390342 0.057 Uiso 1 1 calc R U . . .
H12B H 0.289497 0.423129 0.389505 0.057 Uiso 1 1 calc R U . . .
C13 C 0.2491(5) 0.5690(4) 0.37138(12) 0.0632(15) Uani 1 1 d . . . . .
H13A H 0.185156 0.546777 0.356954 0.076 Uiso 1 1 calc R U . . .
H13B H 0.213516 0.590684 0.391932 0.076 Uiso 1 1 calc R U . . .
C14 C 0.3117(5) 0.6602(4) 0.35641(13) 0.0679(16) Uani 1 1 d . . . . .
H14A H 0.333503 0.709534 0.373453 0.082 Uiso 1 1 calc R U . . .
H14B H 0.258023 0.695525 0.341407 0.082 Uiso 1 1 calc R U . . .
C15 C 0.4219(5) 0.6269(4) 0.33832(11) 0.0522(12) Uani 1 1 d . . . . .
H15A H 0.442386 0.680076 0.322300 0.063 Uiso 1 1 calc R U . . .
H15B H 0.487766 0.621187 0.353624 0.063 Uiso 1 1 calc R U . . .
C16 C 0.4050(4) 0.5248(3) 0.32146(10) 0.0417(10) Uani 1 1 d . . . . .
H16 H 0.340921 0.532653 0.305309 0.050 Uiso 1 1 calc R U . . .
C17 C 0.5153(4) 0.4864(3) 0.30407(9) 0.0355(9) Uani 1 1 d . . . . .
H17A H 0.510988 0.500280 0.280765 0.043 Uiso 1 1 calc R U . . .
H17B H 0.586707 0.518846 0.312893 0.043 Uiso 1 1 calc R U . . .
C18 C 0.5133(3) 0.3715(3) 0.31090(8) 0.0323(8) Uani 1 1 d . . . . .
H18 H 0.448156 0.340501 0.298159 0.039 Uiso 1 1 calc R U . . .
C19 C 0.6237(3) 0.3135(3) 0.30320(8) 0.0285(8) Uani 1 1 d . . . . .
C21 C 0.7150(4) 0.2023(3) 0.26240(8) 0.0335(8) Uani 1 1 d . . . . .
C22 C 0.7301(4) 0.0999(3) 0.27143(9) 0.0411(9) Uani 1 1 d . . . . .
C23 C 0.8135(4) 0.0431(4) 0.25444(12) 0.0520(12) Uani 1 1 d . . . . .
H23 H 0.825276 -0.027278 0.259443 0.062 Uiso 1 1 calc R U . . .
C24 C 0.8790(5) 0.0887(4) 0.23038(13) 0.0625(15) Uani 1 1 d . . . . .
H24 H 0.932999 0.048788 0.218356 0.075 Uiso 1 1 calc R U . . .
C25 C 0.8658(5) 0.1912(4) 0.22394(12) 0.0541(12) Uani 1 1 d . . . . .
H25 H 0.914320 0.222211 0.208167 0.065 Uiso 1 1 calc R U . . .
C26 C 0.7840(4) 0.2511(3) 0.23972(9) 0.0398(9) Uani 1 1 d . . . . .
C27 C 0.6637(5) 0.0518(4) 0.29863(10) 0.0463(11) Uani 1 1 d . . . . .
H27 H 0.651789 0.106551 0.315133 0.056 Uiso 1 1 calc R U . . .
C28 C 0.5425(5) 0.0151(5) 0.28836(14) 0.0663(15) Uani 1 1 d . . . . .
H28A H 0.501045 0.071317 0.277614 0.100 Uiso 1 1 calc R U . . .
H28B H 0.498146 -0.006528 0.307299 0.100 Uiso 1 1 calc R U . . .
H28C H 0.550459 -0.042959 0.273574 0.100 Uiso 1 1 calc R U . . .
C29 C 0.7288(6) -0.0367(4) 0.31513(11) 0.0605(14) Uani 1 1 d . . . . .
H29A H 0.808343 -0.014610 0.320568 0.091 Uiso 1 1 calc R U . . .
H29B H 0.732533 -0.095800 0.300616 0.091 Uiso 1 1 calc R U . . .
H29C H 0.687215 -0.056201 0.334751 0.091 Uiso 1 1 calc R U . . .
C30 C 0.7787(4) 0.3663(3) 0.23347(10) 0.0444(9) Uani 1 1 d . . . . .
H30 H 0.717998 0.396310 0.247969 0.053 Uiso 1 1 calc R U . . .
C31 C 0.8945(6) 0.4161(5) 0.24132(19) 0.087(2) Uani 1 1 d . . . . .
H31A H 0.886247 0.490925 0.240367 0.130 Uiso 1 1 calc R U . . .
H31B H 0.953534 0.393843 0.225748 0.130 Uiso 1 1 calc R U . . .
H31C H 0.918961 0.395730 0.262926 0.130 Uiso 1 1 calc R U . . .
C32 C 0.7446(7) 0.3906(4) 0.19933(14) 0.083(2) Uani 1 1 d . . . . .
H32A H 0.745607 0.465190 0.196128 0.125 Uiso 1 1 calc R U . . .
H32B H 0.665766 0.364280 0.195104 0.125 Uiso 1 1 calc R U . . .
H32C H 0.800204 0.358208 0.184592 0.125 Uiso 1 1 calc R U . . .
C41 C 0.6361(4) 0.1017(3) 0.42478(9) 0.0349(9) Uani 1 1 d . . . . .
H41 H 0.581087 0.090229 0.443083 0.042 Uiso 1 1 calc R U . . .
C42 C 0.6037(4) 0.0283(3) 0.39797(11) 0.0435(10) Uani 1 1 d . . . . .
H42A H 0.637053 0.052708 0.377433 0.052 Uiso 1 1 calc R U . . .
H42B H 0.517567 0.024904 0.395694 0.052 Uiso 1 1 calc R U . . .
C43 C 0.6520(5) -0.0777(3) 0.40603(12) 0.0540(13) Uani 1 1 d . . . . .
H43A H 0.622987 -0.128000 0.390122 0.065 Uiso 1 1 calc R U . . .
H43B H 0.623190 -0.098805 0.427415 0.065 Uiso 1 1 calc R U . . .
C44 C 0.7870(5) -0.0788(4) 0.40606(11) 0.0555(13) Uani 1 1 d . . . . .
H44A H 0.814929 -0.128342 0.422355 0.067 Uiso 1 1 calc R U . . .
H44B H 0.815328 -0.102149 0.384849 0.067 Uiso 1 1 calc R U . . .
C45 C 0.8378(4) 0.0266(4) 0.41327(11) 0.0476(11) Uani 1 1 d . . . . .
H45A H 0.843599 0.066198 0.393072 0.057 Uiso 1 1 calc R U . . .
H45B H 0.917747 0.018345 0.421987 0.057 Uiso 1 1 calc R U . . .
C46 C 0.7638(4) 0.0867(3) 0.43721(9) 0.0368(9) Uani 1 1 d . . . . .
H46 H 0.761125 0.047704 0.457861 0.044 Uiso 1 1 calc R U . . .
C47 C 0.8113(4) 0.1943(3) 0.44384(10) 0.0403(10) Uani 1 1 d . . . . .
H47A H 0.849864 0.197480 0.465072 0.048 Uiso 1 1 calc R U . . .
H47B H 0.867998 0.215288 0.427148 0.048 Uiso 1 1 calc R U . . .
C48 C 0.7036(3) 0.2615(3) 0.44305(8) 0.0308(8) Uani 1 1 d . . . . .
H48 H 0.659349 0.249614 0.463394 0.037 Uiso 1 1 calc R U . . .
C49 C 0.7236(3) 0.3756(3) 0.43986(8) 0.0300(7) Uani 1 1 d . . . . .
C51 C 0.7354(4) 0.5367(3) 0.46937(8) 0.0362(9) Uani 1 1 d . . . . .
C52 C 0.8480(4) 0.5786(3) 0.47074(9) 0.0395(10) Uani 1 1 d . . . . .
C53 C 0.8552(5) 0.6849(4) 0.47401(11) 0.0483(11) Uani 1 1 d . . . . .
H53 H 0.929910 0.716562 0.475096 0.058 Uiso 1 1 calc R U . . .
C54 C 0.7565(5) 0.7448(3) 0.47569(10) 0.0496(12) Uani 1 1 d . . . . .
H54 H 0.764024 0.816804 0.478681 0.060 Uiso 1 1 calc R U . . .
C55 C 0.6467(5) 0.7018(3) 0.47310(11) 0.0456(11) Uani 1 1 d . . . . .
H55 H 0.579605 0.744772 0.473681 0.055 Uiso 1 1 calc R U . . .
C56 C 0.6333(4) 0.5962(3) 0.46964(9) 0.0393(10) Uani 1 1 d . . . . .
C57 C 0.9565(4) 0.5136(4) 0.46858(10) 0.0453(11) Uani 1 1 d D . . . .
H57A H 0.935821 0.444868 0.459491 0.054 Uiso 0.44(6) 1 calc R U P A 1
H57B H 0.928919 0.440884 0.466933 0.054 Uiso 0.56(6) 1 calc R U P A 2
C58X C 1.004(3) 0.500(4) 0.5022(5) 0.067(7) Uani 0.44(6) 1 d D . P A 1
H58A H 0.947824 0.461375 0.515140 0.101 Uiso 0.44(6) 1 calc R U P A 1
H58B H 1.017246 0.567608 0.511907 0.101 Uiso 0.44(6) 1 calc R U P A 1
H58C H 1.078311 0.462391 0.501260 0.101 Uiso 0.44(6) 1 calc R U P A 1
C59X C 1.047(3) 0.565(3) 0.4474(9) 0.072(8) Uani 0.44(6) 1 d D . P A 1
H59A H 1.016778 0.569543 0.425419 0.108 Uiso 0.44(6) 1 calc R U P A 1
H59B H 1.118889 0.523565 0.447391 0.108 Uiso 0.44(6) 1 calc R U P A 1
H59C H 1.063924 0.633576 0.455515 0.108 Uiso 0.44(6) 1 calc R U P A 1
C58Y C 1.035(4) 0.518(4) 0.4978(7) 0.108(13) Uani 0.56(6) 1 d D . P A 2
H58D H 0.989096 0.536498 0.516671 0.162 Uiso 0.56(6) 1 calc R U P A 2
H58E H 1.096625 0.569382 0.494355 0.162 Uiso 0.56(6) 1 calc R U P A 2
H58F H 1.071475 0.450440 0.501157 0.162 Uiso 0.56(6) 1 calc R U P A 2
C59Y C 1.027(3) 0.534(3) 0.4387(6) 0.080(7) Uani 0.56(6) 1 d D . P A 2
H59D H 0.981729 0.514381 0.419772 0.121 Uiso 0.56(6) 1 calc R U P A 2
H59E H 1.099519 0.493065 0.439403 0.121 Uiso 0.56(6) 1 calc R U P A 2
H59F H 1.047188 0.606917 0.437546 0.121 Uiso 0.56(6) 1 calc R U P A 2
C60 C 0.5143(4) 0.5475(4) 0.46680(12) 0.0483(11) Uani 1 1 d . . . . .
H60 H 0.522715 0.485951 0.452628 0.058 Uiso 1 1 calc R U . . .
C61 C 0.4692(5) 0.5096(5) 0.49925(14) 0.0684(16) Uani 1 1 d . . . . .
H61A H 0.524466 0.459600 0.508182 0.103 Uiso 1 1 calc R U . . .
H61B H 0.392711 0.476895 0.496408 0.103 Uiso 1 1 calc R U . . .
H61C H 0.461678 0.567890 0.513960 0.103 Uiso 1 1 calc R U . . .
C62 C 0.4223(5) 0.6183(4) 0.45129(13) 0.0614(14) Uani 1 1 d . . . . .
H62A H 0.451621 0.643019 0.430603 0.092 Uiso 1 1 calc R U . . .
H62B H 0.407294 0.676911 0.465428 0.092 Uiso 1 1 calc R U . . .
H62C H 0.349604 0.579875 0.447972 0.092 Uiso 1 1 calc R U . . .
Cl1S Cl 0.69261(12) 0.25728(11) 0.54099(3) 0.0628(4) Uani 1 1 d D . . . .
Cl2S Cl 0.28800(11) 0.21618(9) 0.25606(3) 0.0531(3) Uani 1 1 d . . . . .
O1SX O 0.7409(12) 0.1660(6) 0.5514(4) 0.105(5) Uani 0.71(3) 1 d D . P B 1
O2SX O 0.6398(9) 0.3091(14) 0.5681(2) 0.107(5) Uani 0.71(3) 1 d D . P B 1
O3SX O 0.6031(11) 0.2366(13) 0.5176(3) 0.086(4) Uani 0.71(3) 1 d D . P B 1
O1SY O 0.762(2) 0.1689(16) 0.5315(10) 0.113(10) Uani 0.29(3) 1 d D . P B 2
O2SY O 0.644(2) 0.238(3) 0.5702(4) 0.109(10) Uani 0.29(3) 1 d D . P B 2
O3SY O 0.616(2) 0.281(2) 0.5160(5) 0.063(7) Uani 0.29(3) 1 d D . P B 2
O4S O 0.7813(5) 0.3276(4) 0.53139(13) 0.1107(18) Uani 1 1 d . . . . .
O5S O 0.2948(4) 0.2073(4) 0.28952(9) 0.0960(16) Uani 1 1 d . . . . .
O6S O 0.2824(5) 0.1140(3) 0.24341(12) 0.0918(14) Uani 1 1 d . . . . .
O7S O 0.1905(4) 0.2696(4) 0.24409(12) 0.0933(15) Uani 1 1 d . . . . .
O8S O 0.3923(4) 0.2619(4) 0.24421(10) 0.0874(15) Uani 1 1 d . . . . .
O9S O 0.7926(3) 0.5092(2) 0.35524(6) 0.0366(6) Uani 1 1 d . . . . .
O10S O 0.9004(3) 0.3094(3) 0.36030(8) 0.0522(8) Uani 1 1 d . . . . .
O11S O 0.2319(15) 0.8767(16) 0.4388(3) 0.347(12) Uani 1 1 d D . . . .
C1S C 0.7545(4) 0.6021(3) 0.37124(10) 0.0461(11) Uani 1 1 d . . . . .
H1SA H 0.801543 0.614948 0.390765 0.055 Uiso 1 1 calc R U . . .
H1SB H 0.670969 0.597554 0.377275 0.055 Uiso 1 1 calc R U . . .
C2S C 0.7739(6) 0.6855(4) 0.34669(13) 0.0666(15) Uani 1 1 d . . . . .
H2SA H 0.789231 0.752469 0.357151 0.080 Uiso 1 1 calc R U . . .
H2SB H 0.705435 0.692465 0.332313 0.080 Uiso 1 1 calc R U . . .
C3S C 0.8800(5) 0.6483(4) 0.32855(12) 0.0599(14) Uani 1 1 d . . . . .
H3SA H 0.885056 0.680194 0.307043 0.072 Uiso 1 1 calc R U . . .
H3SB H 0.953076 0.662354 0.340518 0.072 Uiso 1 1 calc R U . . .
C4S C 0.8563(4) 0.5353(4) 0.32631(11) 0.0468(11) Uani 1 1 d . . . . .
H4SA H 0.808953 0.519655 0.307044 0.056 Uiso 1 1 calc R U . . .
H4SB H 0.930471 0.496284 0.325104 0.056 Uiso 1 1 calc R U . . .
C5S C 1.0042(5) 0.3429(5) 0.37422(13) 0.0688(16) Uani 1 1 d . . . . .
H5SA H 1.007994 0.323794 0.397178 0.083 Uiso 1 1 calc R U . . .
H5SB H 1.013138 0.418224 0.372160 0.083 Uiso 1 1 calc R U . . .
C6S C 1.1006(5) 0.2837(6) 0.35394(19) 0.085(2) Uani 1 1 d . . . . .
H6SA H 1.117007 0.319375 0.333468 0.102 Uiso 1 1 calc R U . . .
H6SB H 1.174325 0.276359 0.366177 0.102 Uiso 1 1 calc R U . . .
C7S C 1.0448(6) 0.1828(6) 0.34835(18) 0.089(2) Uani 1 1 d . . . . .
H7SA H 1.045154 0.139542 0.367882 0.107 Uiso 1 1 calc R U . . .
H7SB H 1.082204 0.145006 0.330474 0.107 Uiso 1 1 calc R U . . .
C8S C 0.9237(5) 0.2185(4) 0.33984(14) 0.0611(14) Uani 1 1 d . . . . .
H8SA H 0.919405 0.237355 0.316875 0.073 Uiso 1 1 calc R U . . .
H8SB H 0.865737 0.163731 0.344139 0.073 Uiso 1 1 calc R U . . .
C9S C 0.1234(15) 0.8513(12) 0.4225(4) 0.182(6) Uani 1 1 d D . . . .
H9SA H 0.111829 0.776051 0.421532 0.219 Uiso 1 1 calc R U . . .
H9SB H 0.055630 0.882958 0.433468 0.219 Uiso 1 1 calc R U . . .
C10S C 0.1377(9) 0.8914(9) 0.3926(3) 0.134(4) Uani 1 1 d D . . . .
H10A H 0.070145 0.935723 0.387162 0.160 Uiso 1 1 calc R U . . .
H10B H 0.141683 0.835227 0.376611 0.160 Uiso 1 1 calc R U . . .
C11S C 0.2434(14) 0.9504(8) 0.3917(2) 0.156(5) Uani 1 1 d D . . . .
H11B H 0.284343 0.936547 0.371222 0.187 Uiso 1 1 calc R U . . .
H11C H 0.223194 1.024314 0.392168 0.187 Uiso 1 1 calc R U . . .
C12S C 0.3168(10) 0.9294(10) 0.4164(4) 0.162(6) Uani 1 1 d D . . . .
H12C H 0.349671 0.992738 0.425922 0.195 Uiso 1 1 calc R U . . .
H12D H 0.381247 0.883179 0.409785 0.195 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
Co O3 1.998(2) . ?
Co O1 2.005(2) . ?
Co O4 2.089(2) . ?
Co O2 2.098(2) . ?
Co O9S 2.105(3) . ?
Co O10S 2.130(3) . ?
O1 N1 1.396(4) . ?
O2 C19 1.236(5) . ?
O3 N3 1.395(4) . ?
O4 C49 1.238(4) . ?
N1 C1 1.511(5) . ?
N1 C18 1.519(4) . ?
N1 C11 1.533(5) . ?
N2 C19 1.327(5) . ?
N2 C21 1.462(5) . ?
N3 C3 1.510(5) . ?
N3 C48 1.527(5) . ?
N3 C41 1.533(5) . ?
N4 C49 1.328(4) . ?
N4 C51 1.448(5) . ?
C1 C2 1.522(5) . ?
C2 C3 1.520(5) . ?
C11 C12 1.517(6) . ?
C11 C16 1.552(6) . ?
C12 C13 1.536(6) . ?
C13 C14 1.520(8) . ?
C14 C15 1.531(7) . ?
C15 C16 1.517(7) . ?
C16 C17 1.539(6) . ?
C17 C18 1.523(6) . ?
C18 C19 1.506(5) . ?
C21 C26 1.386(6) . ?
C21 C22 1.397(6) . ?
C22 C23 1.399(6) . ?
C22 C27 1.501(6) . ?
C23 C24 1.385(7) . ?
C24 C25 1.371(7) . ?
C25 C26 1.384(6) . ?
C26 C30 1.523(6) . ?
C27 C28 1.527(8) . ?
C27 C29 1.535(7) . ?
C30 C32 1.510(7) . ?
C30 C31 1.511(7) . ?
C41 C42 1.517(6) . ?
C41 C46 1.562(6) . ?
C42 C43 1.524(6) . ?
C43 C44 1.543(8) . ?
C44 C45 1.520(7) . ?
C45 C46 1.525(6) . ?
C46 C47 1.528(6) . ?
C47 C48 1.511(6) . ?
C48 C49 1.508(5) . ?
C51 C52 1.399(6) . ?
C51 C56 1.401(6) . ?
C52 C53 1.392(6) . ?
C52 C57 1.504(6) . ?
C53 C54 1.373(7) . ?
C54 C55 1.378(7) . ?
C55 C56 1.391(6) . ?
C56 C60 1.506(7) . ?
C57 C59Y 1.510(14) . ?
C57 C58X 1.514(16) . ?
C57 C59X 1.515(17) . ?
C57 C58Y 1.517(15) . ?
C60 C61 1.530(7) . ?
C60 C62 1.540(7) . ?
Cl1S O2SY 1.361(12) . ?
Cl1S O1SX 1.381(7) . ?
Cl1S O3SY 1.393(14) . ?
Cl1S O4S 1.423(5) . ?
Cl1S O3SX 1.439(9) . ?
Cl1S O2SX 1.449(8) . ?
Cl1S O1SY 1.452(13) . ?
Cl2S O5S 1.402(4) . ?
Cl2S O7S 1.406(4) . ?
Cl2S O8S 1.421(4) . ?
Cl2S O6S 1.433(4) . ?
O9S C1S 1.448(5) . ?
O9S C4S 1.450(5) . ?
O10S C5S 1.391(6) . ?
O10S C8S 1.483(6) . ?
O11S C9S 1.451(16) . ?
O11S C12S 1.513(15) . ?
C1S C2S 1.509(6) . ?
C2S C3S 1.511(8) . ?
C3S C4S 1.498(7) . ?
C5S C6S 1.589(9) . ?
C6S C7S 1.479(10) . ?
C7S C8S 1.504(8) . ?
C9S C10S 1.362(12) . ?
C10S C11S 1.432(12) . ?
C11S C12S 1.356(12) . ?

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
O3 Co O1 96.74(10) . . ?
O3 Co O4 88.61(10) . . ?
O1 Co O4 90.05(11) . . ?
O3 Co O2 95.38(10) . . ?
O1 Co O2 89.62(10) . . ?
O4 Co O2 176.01(11) . . ?
O3 Co O9S 168.40(11) . . ?
O1 Co O9S 91.22(11) . . ?
O4 Co O9S 82.94(10) . . ?
O2 Co O9S 93.08(10) . . ?
O3 Co O10S 87.68(11) . . ?
O1 Co O10S 169.42(12) . . ?
O4 Co O10S 99.70(12) . . ?
O2 Co O10S 80.37(12) . . ?
O9S Co O10S 85.93(12) . . ?
N1 O1 Co 120.97(19) . . ?
C19 O2 Co 126.6(2) . . ?
N3 O3 Co 121.9(2) . . ?
C49 O4 Co 128.3(2) . . ?
O1 N1 C1 112.5(3) . . ?
O1 N1 C18 112.1(3) . . ?
C1 N1 C18 108.0(3) . . ?
O1 N1 C11 107.8(3) . . ?
C1 N1 C11 116.1(3) . . ?
C18 N1 C11 99.8(3) . . ?
C19 N2 C21 124.2(3) . . ?
O3 N3 C3 113.5(3) . . ?
O3 N3 C48 111.8(3) . . ?
C3 N3 C48 107.7(3) . . ?
O3 N3 C41 107.4(3) . . ?
C3 N3 C41 115.5(3) . . ?
C48 N3 C41 100.2(3) . . ?
C49 N4 C51 122.7(3) . . ?
N1 C1 C2 117.3(3) . . ?
C3 C2 C1 119.7(3) . . ?
N3 C3 C2 117.4(3) . . ?
C12 C11 N1 114.7(3) . . ?
C12 C11 C16 113.1(4) . . ?
N1 C11 C16 103.9(3) . . ?
C11 C12 C13 107.2(3) . . ?
C14 C13 C12 112.7(4) . . ?
C13 C14 C15 111.7(4) . . ?
C16 C15 C14 111.8(5) . . ?
C15 C16 C17 113.5(4) . . ?
C15 C16 C11 112.1(3) . . ?
C17 C16 C11 105.7(3) . . ?
C18 C17 C16 102.6(3) . . ?
C19 C18 N1 114.3(3) . . ?
C19 C18 C17 116.1(3) . . ?
N1 C18 C17 102.1(3) . . ?
O2 C19 N2 122.1(3) . . ?
O2 C19 C18 124.3(3) . . ?
N2 C19 C18 113.6(3) . . ?
C26 C21 C22 123.5(4) . . ?
C26 C21 N2 118.2(3) . . ?
C22 C21 N2 118.3(4) . . ?
C21 C22 C23 116.8(4) . . ?
C21 C22 C27 122.6(4) . . ?
C23 C22 C27 120.5(4) . . ?
C24 C23 C22 120.7(4) . . ?
C25 C24 C23 120.0(5) . . ?
C24 C25 C26 122.0(5) . . ?
C25 C26 C21 116.9(4) . . ?
C25 C26 C30 120.0(4) . . ?
C21 C26 C30 123.0(4) . . ?
C22 C27 C28 112.2(4) . . ?
C22 C27 C29 114.0(4) . . ?
C28 C27 C29 109.3(4) . . ?
C32 C30 C31 109.9(5) . . ?
C32 C30 C26 112.2(4) . . ?
C31 C30 C26 110.5(4) . . ?
C42 C41 N3 114.8(3) . . ?
C42 C41 C46 113.2(4) . . ?
N3 C41 C46 103.3(3) . . ?
C41 C42 C43 108.6(4) . . ?
C42 C43 C44 111.8(4) . . ?
C45 C44 C43 111.9(4) . . ?
C44 C45 C46 112.4(4) . . ?
C45 C46 C47 113.1(4) . . ?
C45 C46 C41 111.4(3) . . ?
C47 C46 C41 106.1(3) . . ?
C48 C47 C46 103.8(3) . . ?
C49 C48 C47 116.7(3) . . ?
C49 C48 N3 113.5(3) . . ?
C47 C48 N3 103.1(3) . . ?
O4 C49 N4 121.1(3) . . ?
O4 C49 C48 124.6(3) . . ?
N4 C49 C48 114.3(3) . . ?
C52 C51 C56 123.4(4) . . ?
C52 C51 N4 119.4(4) . . ?
C56 C51 N4 117.2(4) . . ?
C53 C52 C51 116.5(4) . . ?
C53 C52 C57 121.1(5) . . ?
C51 C52 C57 122.4(4) . . ?
C54 C53 C52 121.4(5) . . ?
C53 C54 C55 120.9(4) . . ?
C54 C55 C56 120.7(5) . . ?
C55 C56 C51 117.1(5) . . ?
C55 C56 C60 121.6(4) . . ?
C51 C56 C60 121.3(4) . . ?
C52 C57 C59Y 113.3(13) . . ?
C52 C57 C58X 107.9(15) . . ?
C52 C57 C59X 110.6(13) . . ?
C58X C57 C59X 110.2(19) . . ?
C52 C57 C58Y 115.0(15) . . ?
C59Y C57 C58Y 109.7(17) . . ?
C56 C60 C61 111.7(4) . . ?
C56 C60 C62 113.4(4) . . ?
C61 C60 C62 109.6(4) . . ?
O2SY Cl1S O3SY 117.0(13) . . ?
O2SY Cl1S O4S 131.4(17) . . ?
O1SX Cl1S O4S 110.9(6) . . ?
O3SY Cl1S O4S 95.1(12) . . ?
O1SX Cl1S O3SX 109.7(7) . . ?
O4S Cl1S O3SX 115.9(7) . . ?
O1SX Cl1S O2SX 108.8(5) . . ?
O4S Cl1S O2SX 102.5(6) . . ?
O3SX Cl1S O2SX 108.6(7) . . ?
O2SY Cl1S O1SY 108.6(10) . . ?
O3SY Cl1S O1SY 108.5(12) . . ?
O4S Cl1S O1SY 92.6(12) . . ?
O5S Cl2S O7S 116.0(3) . . ?
O5S Cl2S O8S 109.5(3) . . ?
O7S Cl2S O8S 109.6(3) . . ?
O5S Cl2S O6S 107.0(3) . . ?
O7S Cl2S O6S 107.1(3) . . ?
O8S Cl2S O6S 107.3(3) . . ?
C1S O9S C4S 109.8(3) . . ?
C1S O9S Co 122.1(2) . . ?
C4S O9S Co 126.5(2) . . ?
C5S O10S C8S 109.7(4) . . ?
C5S O10S Co 129.2(3) . . ?
C8S O10S Co 120.9(3) . . ?
C9S O11S C12S 111.3(11) . . ?
O9S C1S C2S 104.2(3) . . ?
C1S C2S C3S 103.1(4) . . ?
C4S C3S C2S 101.6(4) . . ?
O9S C4S C3S 105.6(4) . . ?
O10S C5S C6S 102.6(4) . . ?
C7S C6S C5S 102.5(5) . . ?
C6S C7S C8S 99.2(5) . . ?
O10S C8S C7S 106.1(5) . . ?
C10S C9S O11S 103.9(12) . . ?
C9S C10S C11S 109.3(11) . . ?
C12S C11S C10S 113.2(10) . . ?
C11S C12S O11S 99.4(9) . . ?

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
Co O1 N1 C1 61.3(3) . . . . ?
Co O1 N1 C18 -60.6(3) . . . . ?
Co O1 N1 C11 -169.5(2) . . . . ?
Co O3 N3 C3 60.2(3) . . . . ?
Co O3 N3 C48 -61.9(3) . . . . ?
Co O3 N3 C41 -170.8(2) . . . . ?
O1 N1 C1 C2 53.0(4) . . . . ?
C18 N1 C1 C2 177.2(3) . . . . ?
C11 N1 C1 C2 -71.8(4) . . . . ?
N1 C1 C2 C3 -59.8(5) . . . . ?
O3 N3 C3 C2 52.4(4) . . . . ?
C48 N3 C3 C2 176.7(3) . . . . ?
C41 N3 C3 C2 -72.3(4) . . . . ?
C1 C2 C3 N3 -61.0(5) . . . . ?
O1 N1 C11 C12 -46.3(4) . . . . ?
C1 N1 C11 C12 80.9(4) . . . . ?
C18 N1 C11 C12 -163.4(4) . . . . ?
O1 N1 C11 C16 77.8(3) . . . . ?
C1 N1 C11 C16 -155.1(3) . . . . ?
C18 N1 C11 C16 -39.4(4) . . . . ?
N1 C11 C12 C13 163.0(4) . . . . ?
C16 C11 C12 C13 44.0(5) . . . . ?
C11 C12 C13 C14 -66.4(6) . . . . ?
C12 C13 C14 C15 24.4(7) . . . . ?
C13 C14 C15 C16 36.8(6) . . . . ?
C14 C15 C16 C17 -177.7(4) . . . . ?
C14 C15 C16 C11 -58.0(5) . . . . ?
C12 C11 C16 C15 14.8(5) . . . . ?
N1 C11 C16 C15 -110.2(4) . . . . ?
C12 C11 C16 C17 139.0(4) . . . . ?
N1 C11 C16 C17 14.0(4) . . . . ?
C15 C16 C17 C18 140.4(4) . . . . ?
C11 C16 C17 C18 17.0(4) . . . . ?
O1 N1 C18 C19 63.3(4) . . . . ?
C1 N1 C18 C19 -61.2(4) . . . . ?
C11 N1 C18 C19 177.1(3) . . . . ?
O1 N1 C18 C17 -62.9(4) . . . . ?
C1 N1 C18 C17 172.7(3) . . . . ?
C11 N1 C18 C17 51.0(4) . . . . ?
C16 C17 C18 C19 -167.3(3) . . . . ?
C16 C17 C18 N1 -42.3(4) . . . . ?
Co O2 C19 N2 -162.5(3) . . . . ?
Co O2 C19 C18 19.2(5) . . . . ?
C21 N2 C19 O2 -2.8(6) . . . . ?
C21 N2 C19 C18 175.7(3) . . . . ?
N1 C18 C19 O2 -43.2(5) . . . . ?
C17 C18 C19 O2 75.3(5) . . . . ?
N1 C18 C19 N2 138.3(3) . . . . ?
C17 C18 C19 N2 -103.2(4) . . . . ?
C19 N2 C21 C26 -93.0(5) . . . . ?
C19 N2 C21 C22 90.3(5) . . . . ?
C26 C21 C22 C23 -5.4(6) . . . . ?
N2 C21 C22 C23 171.1(4) . . . . ?
C26 C21 C22 C27 172.9(4) . . . . ?
N2 C21 C22 C27 -10.6(6) . . . . ?
C21 C22 C23 C24 1.5(7) . . . . ?
C27 C22 C23 C24 -176.8(5) . . . . ?
C22 C23 C24 C25 2.7(9) . . . . ?
C23 C24 C25 C26 -3.4(9) . . . . ?
C24 C25 C26 C21 -0.3(8) . . . . ?
C24 C25 C26 C30 175.6(5) . . . . ?
C22 C21 C26 C25 4.8(6) . . . . ?
N2 C21 C26 C25 -171.7(4) . . . . ?
C22 C21 C26 C30 -170.9(4) . . . . ?
N2 C21 C26 C30 12.6(6) . . . . ?
C21 C22 C27 C28 83.2(5) . . . . ?
C23 C22 C27 C28 -98.6(6) . . . . ?
C21 C22 C27 C29 -151.9(4) . . . . ?
C23 C22 C27 C29 26.3(6) . . . . ?
C25 C26 C30 C32 64.5(6) . . . . ?
C21 C26 C30 C32 -119.9(5) . . . . ?
C25 C26 C30 C31 -58.6(6) . . . . ?
C21 C26 C30 C31 117.0(5) . . . . ?
O3 N3 C41 C42 -46.2(4) . . . . ?
C3 N3 C41 C42 81.6(4) . . . . ?
C48 N3 C41 C42 -163.1(3) . . . . ?
O3 N3 C41 C46 77.6(3) . . . . ?
C3 N3 C41 C46 -154.7(3) . . . . ?
C48 N3 C41 C46 -39.3(3) . . . . ?
N3 C41 C42 C43 159.9(4) . . . . ?
C46 C41 C42 C43 41.6(5) . . . . ?
C41 C42 C43 C44 -66.0(5) . . . . ?
C42 C43 C44 C45 26.0(6) . . . . ?
C43 C44 C45 C46 35.1(6) . . . . ?
C44 C45 C46 C47 -178.0(4) . . . . ?
C44 C45 C46 C41 -58.5(5) . . . . ?
C42 C41 C46 C45 17.7(5) . . . . ?
N3 C41 C46 C45 -107.1(4) . . . . ?
C42 C41 C46 C47 141.2(4) . . . . ?
N3 C41 C46 C47 16.4(4) . . . . ?
C45 C46 C47 C48 135.9(4) . . . . ?
C41 C46 C47 C48 13.5(4) . . . . ?
C46 C47 C48 C49 -163.9(3) . . . . ?
C46 C47 C48 N3 -38.8(4) . . . . ?
O3 N3 C48 C49 62.6(4) . . . . ?
C3 N3 C48 C49 -62.8(4) . . . . ?
C41 N3 C48 C49 176.1(3) . . . . ?
O3 N3 C48 C47 -64.6(3) . . . . ?
C3 N3 C48 C47 170.1(3) . . . . ?
C41 N3 C48 C47 48.9(3) . . . . ?
Co O4 C49 N4 -170.1(3) . . . . ?
Co O4 C49 C48 11.3(6) . . . . ?
C51 N4 C49 O4 3.1(7) . . . . ?
C51 N4 C49 C48 -178.2(4) . . . . ?
C47 C48 C49 O4 81.7(5) . . . . ?
N3 C48 C49 O4 -38.0(5) . . . . ?
C47 C48 C49 N4 -97.0(4) . . . . ?
N3 C48 C49 N4 143.3(3) . . . . ?
C49 N4 C51 C52 -86.0(5) . . . . ?
C49 N4 C51 C56 93.9(5) . . . . ?
C56 C51 C52 C53 3.0(6) . . . . ?
N4 C51 C52 C53 -177.2(3) . . . . ?
C56 C51 C52 C57 -176.5(4) . . . . ?
N4 C51 C52 C57 3.3(6) . . . . ?
C51 C52 C53 C54 -0.2(7) . . . . ?
C57 C52 C53 C54 179.4(4) . . . . ?
C52 C53 C54 C55 -2.2(7) . . . . ?
C53 C54 C55 C56 1.9(7) . . . . ?
C54 C55 C56 C51 0.8(6) . . . . ?
C54 C55 C56 C60 179.9(4) . . . . ?
C52 C51 C56 C55 -3.3(6) . . . . ?
N4 C51 C56 C55 176.8(4) . . . . ?
C52 C51 C56 C60 177.5(4) . . . . ?
N4 C51 C56 C60 -2.3(5) . . . . ?
C53 C52 C57 C59Y -65.4(17) . . . . ?
C51 C52 C57 C59Y 114.1(17) . . . . ?
C53 C52 C57 C58X 79.1(18) . . . . ?
C51 C52 C57 C58X -101.4(18) . . . . ?
C53 C52 C57 C59X -42(2) . . . . ?
C51 C52 C57 C59X 137.9(19) . . . . ?
C53 C52 C57 C58Y 62(3) . . . . ?
C51 C52 C57 C58Y -119(3) . . . . ?
C55 C56 C60 C61 -95.1(5) . . . . ?
C51 C56 C60 C61 84.0(5) . . . . ?
C55 C56 C60 C62 29.3(6) . . . . ?
C51 C56 C60 C62 -151.6(4) . . . . ?
C4S O9S C1S C2S 12.8(5) . . . . ?
Co O9S C1S C2S -153.9(3) . . . . ?
O9S C1S C2S C3S -32.6(5) . . . . ?
C1S C2S C3S C4S 39.5(5) . . . . ?
C1S O9S C4S C3S 12.4(5) . . . . ?
Co O9S C4S C3S 178.3(3) . . . . ?
C2S C3S C4S O9S -32.1(5) . . . . ?
C8S O10S C5S C6S 14.1(6) . . . . ?
Co O10S C5S C6S -170.7(4) . . . . ?
O10S C5S C6S C7S -37.2(6) . . . . ?
C5S C6S C7S C8S 43.6(6) . . . . ?
C5S O10S C8S C7S 13.3(6) . . . . ?
Co O10S C8S C7S -162.4(4) . . . . ?
C6S C7S C8S O10S -36.2(6) . . . . ?
C12S O11S C9S C10S -3(2) . . . . ?
O11S C9S C10S C11S -7.2(17) . . . . ?
C9S C10S C11S C12S 17.2(16) . . . . ?
C10S C11S C12S O11S -17.3(15) . . . . ?
C9S O11S C12S C11S 12.7(18) . . . . ?

_refine_diff_density_max         0.781
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.047



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF, Hexane'
