# 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_d2224_a
_database_code_depnum_ccdc_archive 'CCDC 2244743'
loop_
_audit_author_name
_audit_author_address
'Alan Lough'
;University of Toronto
Canada
;
_audit_update_record             
;
2023-02-26 deposited with the CCDC.	2023-04-10 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         'C18 H15 N O'
_chemical_formula_sum            'C18 H15 N O'
_chemical_formula_weight         261.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'

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

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

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

_cell_length_a                   13.3846(8)
_cell_length_b                   6.8793(4)
_cell_length_c                   14.7878(8)
_cell_angle_alpha                90
_cell_angle_beta                 103.033(3)
_cell_angle_gamma                90
_cell_volume                     1326.54(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9927
_cell_measurement_theta_min      5.06
_cell_measurement_theta_max      65.57

_exptl_crystal_description       Shard
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_F_000             552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.635
_shelx_estimated_absorpt_T_min   0.878
_shelx_estimated_absorpt_T_max   0.916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6950
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoated ImuS with multi-layer optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CMOS PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27011
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         4.027
_diffrn_reflns_theta_max         66.431
_diffrn_reflns_theta_full        66.431
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             2284
_reflns_number_gt                2039
_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       'APEX4 (Bruker AXS, 2021)'
_computing_cell_refinement       APEX4
_computing_data_reduction        APEX4
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2015b)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_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)+(0.0416P)²+0.4481P] 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         2284
_refine_ls_number_parameters     182
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0900
_refine_ls_wR_factor_gt          0.0881
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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 0.47615(7) 0.65256(15) 0.89603(6) 0.0397(3) Uani 1 1 d . . . . .
N1 N 0.58143(8) 0.46055(15) 0.83080(7) 0.0262(3) Uani 1 1 d . . . . .
C1 C 0.48552(9) 0.69860(18) 0.73310(8) 0.0245(3) Uani 1 1 d . . . . .
C2 C 0.50709(10) 0.91911(19) 0.74315(9) 0.0311(3) Uani 1 1 d . . . . .
H2A H 0.483048 0.968034 0.797524 0.037 Uiso 1 1 calc R U . . .
H2B H 0.582068 0.940618 0.755229 0.037 Uiso 1 1 calc R U . . .
C3 C 0.45631(10) 1.03340(19) 0.65939(11) 0.0383(4) Uani 1 1 d . . . . .
H3A H 0.487942 1.148633 0.644044 0.046 Uiso 1 1 calc R U . . .
C4 C 0.36774(11) 0.9762(2) 0.60620(10) 0.0376(3) Uani 1 1 d . . . . .
H4A H 0.335526 1.055351 0.555299 0.045 Uiso 1 1 calc R U . . .
C5 C 0.31815(9) 0.79479(18) 0.62358(8) 0.0263(3) Uani 1 1 d . . . . .
C6 C 0.21687(9) 0.7529(2) 0.57871(9) 0.0301(3) Uani 1 1 d . . . . .
H6A H 0.178039 0.847052 0.538610 0.036 Uiso 1 1 calc R U . . .
C7 C 0.17225(9) 0.5771(2) 0.59161(9) 0.0324(3) Uani 1 1 d . . . . .
H7A H 0.103515 0.550566 0.560207 0.039 Uiso 1 1 calc R U . . .
C8 C 0.22799(10) 0.4397(2) 0.65040(9) 0.0331(3) Uani 1 1 d . . . . .
H8A H 0.198144 0.317473 0.658491 0.040 Uiso 1 1 calc R U . . .
C9 C 0.32785(10) 0.48105(19) 0.69765(9) 0.0284(3) Uani 1 1 d . . . . .
H9A H 0.365310 0.387505 0.739099 0.034 Uiso 1 1 calc R U . . .
C10 C 0.37354(9) 0.65711(18) 0.68508(8) 0.0234(3) Uani 1 1 d . . . . .
C11 C 0.55859(8) 0.59237(17) 0.68523(8) 0.0232(3) Uani 1 1 d . . . . .
C12 C 0.57747(9) 0.61284(18) 0.59800(8) 0.0270(3) Uani 1 1 d . . . . .
H12A H 0.541194 0.706568 0.555911 0.032 Uiso 1 1 calc R U . . .
C13 C 0.65089(9) 0.49340(19) 0.57243(9) 0.0291(3) Uani 1 1 d . . . . .
H13A H 0.664783 0.506136 0.512481 0.035 Uiso 1 1 calc R U . . .
C14 C 0.70365(9) 0.35645(19) 0.63383(9) 0.0294(3) Uani 1 1 d . . . . .
H14A H 0.752996 0.276047 0.615006 0.035 Uiso 1 1 calc R U . . .
C15 C 0.68593(9) 0.33410(18) 0.72249(9) 0.0268(3) Uani 1 1 d . . . . .
H15A H 0.722468 0.241003 0.764778 0.032 Uiso 1 1 calc R U . . .
C16 C 0.61262(9) 0.45376(17) 0.74624(8) 0.0235(3) Uani 1 1 d . . . . .
C17 C 0.51109(9) 0.60561(19) 0.83038(9) 0.0276(3) Uani 1 1 d . . . . .
C18 C 0.61932(10) 0.33225(19) 0.90897(9) 0.0321(3) Uani 1 1 d . . . . .
H18A H 0.585360 0.363497 0.959348 0.048 Uiso 1 1 calc R U . . .
H18B H 0.693535 0.349621 0.930724 0.048 Uiso 1 1 calc R U . . .
H18C H 0.604629 0.197040 0.889617 0.048 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 1.2125(15) . ?
N1 C17 1.3710(16) . ?
N1 C16 1.4054(16) . ?
N1 C18 1.4520(16) . ?
C1 C11 1.5180(16) . ?
C1 C10 1.5336(16) . ?
C1 C17 1.5406(17) . ?
C1 C2 1.5451(18) . ?
C2 C3 1.4948(19) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.3260(19) . ?
C3 H3A 0.9500 . ?
C4 C5 1.4632(19) . ?
C4 H4A 0.9500 . ?
C5 C6 1.3984(17) . ?
C5 C10 1.4034(17) . ?
C6 C7 1.3809(19) . ?
C6 H6A 0.9500 . ?
C7 C8 1.3830(19) . ?
C7 H7A 0.9500 . ?
C8 C9 1.3909(18) . ?
C8 H8A 0.9500 . ?
C9 C10 1.3881(18) . ?
C9 H9A 0.9500 . ?
C11 C12 1.3765(18) . ?
C11 C16 1.3971(17) . ?
C12 C13 1.3970(18) . ?
C12 H12A 0.9500 . ?
C13 C14 1.3862(19) . ?
C13 H13A 0.9500 . ?
C14 C15 1.3925(18) . ?
C14 H14A 0.9500 . ?
C15 C16 1.3853(17) . ?
C15 H15A 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 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
C17 N1 C16 111.20(10) . . ?
C17 N1 C18 124.21(11) . . ?
C16 N1 C18 124.59(10) . . ?
C11 C1 C10 111.07(9) . . ?
C11 C1 C17 101.81(9) . . ?
C10 C1 C17 110.07(10) . . ?
C11 C1 C2 113.04(10) . . ?
C10 C1 C2 111.66(10) . . ?
C17 C1 C2 108.70(10) . . ?
C3 C2 C1 113.36(10) . . ?
C3 C2 H2A 108.9 . . ?
C1 C2 H2A 108.9 . . ?
C3 C2 H2B 108.9 . . ?
C1 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
C4 C3 C2 120.93(13) . . ?
C4 C3 H3A 119.5 . . ?
C2 C3 H3A 119.5 . . ?
C3 C4 C5 121.95(13) . . ?
C3 C4 H4A 119.0 . . ?
C5 C4 H4A 119.0 . . ?
C6 C5 C10 118.83(12) . . ?
C6 C5 C4 121.48(11) . . ?
C10 C5 C4 119.68(11) . . ?
C7 C6 C5 121.21(12) . . ?
C7 C6 H6A 119.4 . . ?
C5 C6 H6A 119.4 . . ?
C6 C7 C8 119.76(11) . . ?
C6 C7 H7A 120.1 . . ?
C8 C7 H7A 120.1 . . ?
C7 C8 C9 119.81(12) . . ?
C7 C8 H8A 120.1 . . ?
C9 C8 H8A 120.1 . . ?
C10 C9 C8 120.90(12) . . ?
C10 C9 H9A 119.5 . . ?
C8 C9 H9A 119.5 . . ?
C9 C10 C5 119.43(11) . . ?
C9 C10 C1 120.96(11) . . ?
C5 C10 C1 119.52(11) . . ?
C12 C11 C16 119.83(11) . . ?
C12 C11 C1 131.42(11) . . ?
C16 C11 C1 108.76(10) . . ?
C11 C12 C13 118.85(12) . . ?
C11 C12 H12A 120.6 . . ?
C13 C12 H12A 120.6 . . ?
C14 C13 C12 120.53(12) . . ?
C14 C13 H13A 119.7 . . ?
C12 C13 H13A 119.7 . . ?
C13 C14 C15 121.46(11) . . ?
C13 C14 H14A 119.3 . . ?
C15 C14 H14A 119.3 . . ?
C16 C15 C14 117.00(11) . . ?
C16 C15 H15A 121.5 . . ?
C14 C15 H15A 121.5 . . ?
C15 C16 C11 122.33(11) . . ?
C15 C16 N1 127.94(11) . . ?
C11 C16 N1 109.72(10) . . ?
O1 C17 N1 125.36(12) . . ?
O1 C17 C1 126.32(11) . . ?
N1 C17 C1 108.31(10) . . ?
N1 C18 H18A 109.5 . . ?
N1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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
C11 C1 C2 C3 85.38(13) . . . . ?
C10 C1 C2 C3 -40.74(15) . . . . ?
C17 C1 C2 C3 -162.36(11) . . . . ?
C1 C2 C3 C4 31.01(19) . . . . ?
C2 C3 C4 C5 -3.3(2) . . . . ?
C3 C4 C5 C6 167.95(14) . . . . ?
C3 C4 C5 C10 -13.4(2) . . . . ?
C10 C5 C6 C7 -2.15(19) . . . . ?
C4 C5 C6 C7 176.50(12) . . . . ?
C5 C6 C7 C8 0.48(19) . . . . ?
C6 C7 C8 C9 1.3(2) . . . . ?
C7 C8 C9 C10 -1.5(2) . . . . ?
C8 C9 C10 C5 -0.20(19) . . . . ?
C8 C9 C10 C1 -176.71(11) . . . . ?
C6 C5 C10 C9 1.99(18) . . . . ?
C4 C5 C10 C9 -176.69(12) . . . . ?
C6 C5 C10 C1 178.54(11) . . . . ?
C4 C5 C10 C1 -0.13(18) . . . . ?
C11 C1 C10 C9 76.05(14) . . . . ?
C17 C1 C10 C9 -35.94(15) . . . . ?
C2 C1 C10 C9 -156.76(11) . . . . ?
C11 C1 C10 C5 -100.45(13) . . . . ?
C17 C1 C10 C5 147.56(11) . . . . ?
C2 C1 C10 C5 26.73(15) . . . . ?
C10 C1 C11 C12 65.86(16) . . . . ?
C17 C1 C11 C12 -176.98(12) . . . . ?
C2 C1 C11 C12 -60.56(16) . . . . ?
C10 C1 C11 C16 -114.46(11) . . . . ?
C17 C1 C11 C16 2.69(12) . . . . ?
C2 C1 C11 C16 119.11(11) . . . . ?
C16 C11 C12 C13 -0.02(17) . . . . ?
C1 C11 C12 C13 179.63(12) . . . . ?
C11 C12 C13 C14 0.12(18) . . . . ?
C12 C13 C14 C15 -0.38(19) . . . . ?
C13 C14 C15 C16 0.52(17) . . . . ?
C14 C15 C16 C11 -0.43(17) . . . . ?
C14 C15 C16 N1 -179.53(11) . . . . ?
C12 C11 C16 C15 0.18(17) . . . . ?
C1 C11 C16 C15 -179.53(10) . . . . ?
C12 C11 C16 N1 179.43(10) . . . . ?
C1 C11 C16 N1 -0.28(13) . . . . ?
C17 N1 C16 C15 176.51(11) . . . . ?
C18 N1 C16 C15 -2.91(19) . . . . ?
C17 N1 C16 C11 -2.68(13) . . . . ?
C18 N1 C16 C11 177.89(11) . . . . ?
C16 N1 C17 O1 -174.99(12) . . . . ?
C18 N1 C17 O1 4.4(2) . . . . ?
C16 N1 C17 C1 4.43(13) . . . . ?
C18 N1 C17 C1 -176.15(10) . . . . ?
C11 C1 C17 O1 175.15(12) . . . . ?
C10 C1 C17 O1 -66.97(16) . . . . ?
C2 C1 C17 O1 55.62(16) . . . . ?
C11 C1 C17 N1 -4.26(12) . . . . ?
C10 C1 C17 N1 113.62(11) . . . . ?
C2 C1 C17 N1 -123.79(11) . . . . ?

_refine_diff_density_max         0.170
_refine_diff_density_min         -0.158
_refine_diff_density_rms         0.031

####################################################################### 
# 
# 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_d22117_a
_database_code_depnum_ccdc_archive 'CCDC 2244744'
loop_
_audit_author_name
_audit_author_address
'Alan Lough'
;University of Toronto
Canada
;
_audit_update_record             
;
2023-02-26 deposited with the CCDC.	2023-04-10 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         'C32 H26 Cl N O6'
_chemical_formula_sum            'C32 H26 Cl N O6'
_chemical_formula_weight         555.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   15.0119(6)
_cell_length_b                   9.3425(3)
_cell_length_c                   19.5240(8)
_cell_angle_alpha                90
_cell_angle_beta                 99.233(3)
_cell_angle_gamma                90
_cell_volume                     2702.74(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3632
_cell_measurement_theta_min      4.59
_cell_measurement_theta_max      52.82

_exptl_crystal_description       Shard
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_F_000             1160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.647
_shelx_estimated_absorpt_T_min   0.734
_shelx_estimated_absorpt_T_max   0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5790
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec Imus with multi-layer optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CMOS PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48973
_diffrn_reflns_av_unetI/netI     0.0799
_diffrn_reflns_av_R_equivalents  0.1342
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.458
_diffrn_reflns_theta_max         66.135
_diffrn_reflns_theta_full        66.135
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             4657
_reflns_number_gt                3118
_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       'APEX4 (Bruker AXS, 2021)'
_computing_cell_refinement       APEX4
_computing_data_reduction        APEX4
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2015b)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_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)+(0.0728P)²+0.3258P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.0070(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4657
_refine_ls_number_parameters     393
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_ref         0.1426
_refine_ls_wR_factor_gt          0.1228
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.026
_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
Cl1 Cl 0.32954(5) -0.06127(7) 0.94614(4) 0.0515(3) Uani 1 1 d . . . . .
O1 O 0.71836(12) 0.4706(2) 0.71475(9) 0.0488(5) Uani 1 1 d . . . . .
O4 O 0.59741(14) 0.5707(2) 0.48304(10) 0.0553(5) Uani 1 1 d . . . . .
O5 O 0.62845(14) 0.3421(2) 0.51530(10) 0.0560(5) Uani 1 1 d . . . . .
O6 O 0.37733(12) 0.55663(18) 0.71736(10) 0.0458(5) Uani 1 1 d . . . . .
N1 N 0.32887(14) 0.3742(2) 0.78131(11) 0.0406(5) Uani 1 1 d . . . . .
C1 C 0.48650(17) 0.4124(3) 0.79739(13) 0.0372(6) Uani 1 1 d . . . . .
C2 C 0.54444(18) 0.3535(3) 0.74547(13) 0.0393(6) Uani 1 1 d . . . . .
H2A H 0.602894 0.320395 0.771458 0.047 Uiso 1 1 calc R U . . .
H2B H 0.513532 0.269385 0.721601 0.047 Uiso 1 1 calc R U . . .
C3 C 0.56254(18) 0.4617(3) 0.69115(13) 0.0395(6) Uani 1 1 d . . . . .
H3A H 0.509349 0.470225 0.653324 0.047 Uiso 1 1 calc R U . . .
C4 C 0.59154(16) 0.6111(3) 0.72218(13) 0.0367(6) Uani 1 1 d . . . . .
H4A H 0.555420 0.686493 0.693843 0.044 Uiso 1 1 calc R U . . .
C5 C 0.58354(16) 0.6331(2) 0.79813(13) 0.0365(6) Uani 1 1 d . . . . .
C6 C 0.62407(18) 0.7536(3) 0.83254(15) 0.0436(7) Uani 1 1 d . . . . .
H6A H 0.656164 0.818656 0.808143 0.052 Uiso 1 1 calc R U . . .
C7 C 0.6183(2) 0.7795(3) 0.90108(16) 0.0532(8) Uani 1 1 d . . . . .
H7A H 0.647319 0.860904 0.923834 0.064 Uiso 1 1 calc R U . . .
C8 C 0.5705(2) 0.6873(3) 0.93673(17) 0.0640(9) Uani 1 1 d . . . . .
H8A H 0.566492 0.704757 0.984082 0.077 Uiso 1 1 calc R U . . .
C9 C 0.5284(2) 0.5695(3) 0.90327(15) 0.0532(8) Uani 1 1 d . . . . .
H9A H 0.494918 0.506942 0.927888 0.064 Uiso 1 1 calc R U . . .
C10 C 0.53403(17) 0.5405(3) 0.83428(13) 0.0381(6) Uani 1 1 d . . . . .
C11 C 0.69081(18) 0.6174(3) 0.70792(14) 0.0441(7) Uani 1 1 d . . . . .
H11A H 0.730869 0.686129 0.737712 0.053 Uiso 1 1 calc R U . . .
C12 C 0.68582(18) 0.6393(3) 0.62980(14) 0.0462(7) Uani 1 1 d . . . . .
C13 C 0.65677(18) 0.5146(3) 0.60096(14) 0.0452(7) Uani 1 1 d . . . . .
C14 C 0.64802(18) 0.4171(3) 0.66150(14) 0.0448(7) Uani 1 1 d . . . . .
H14A H 0.652134 0.312537 0.651417 0.054 Uiso 1 1 calc R U . . .
O2 O 0.7543(8) 0.7740(7) 0.5551(7) 0.0614(16) Uani 0.715(7) 1 d D . P A 1
O3 O 0.6615(7) 0.8877(9) 0.6157(7) 0.082(3) Uani 0.715(7) 1 d D . P A 1
C16 C 0.6868(4) 1.0147(4) 0.5875(3) 0.0747(17) Uani 0.715(7) 1 d D . P A 1
H16A H 0.647462 1.092260 0.598407 0.112 Uiso 0.715(7) 1 calc R U P A 1
H16B H 0.681421 1.004653 0.537044 0.112 Uiso 0.715(7) 1 calc R U P A 1
H16C H 0.749539 1.036872 0.607160 0.112 Uiso 0.715(7) 1 calc R U P A 1
C15 C 0.7049(2) 0.7728(4) 0.59638(18) 0.0594(8) Uani 0.715(7) 1 d D . P A 1
O2A O 0.6712(13) 0.8702(19) 0.6234(13) 0.054(4) Uani 0.285(7) 1 d D . P A 2
O3A O 0.764(2) 0.8074(18) 0.5544(18) 0.065(5) Uani 0.285(7) 1 d D . P A 2
C16A C 0.7679(8) 0.9527(11) 0.5373(6) 0.066(4) Uani 0.285(7) 1 d D . P A 2
H16D H 0.814293 0.966810 0.507923 0.100 Uiso 0.285(7) 1 calc R U P A 2
H16E H 0.783023 1.009247 0.579849 0.100 Uiso 0.285(7) 1 calc R U P A 2
H16F H 0.709229 0.983662 0.512159 0.100 Uiso 0.285(7) 1 calc R U P A 2
C15A C 0.7049(2) 0.7728(4) 0.59638(18) 0.0594(8) Uani 0.285(7) 1 d D . P A 2
C17 C 0.62457(19) 0.4827(3) 0.52645(15) 0.0490(7) Uani 1 1 d . . . . .
C18 C 0.5953(2) 0.2957(4) 0.44490(15) 0.0664(9) Uani 1 1 d . . . . .
H18A H 0.616474 0.198210 0.438288 0.100 Uiso 1 1 calc R U . . .
H18B H 0.617838 0.360366 0.412060 0.100 Uiso 1 1 calc R U . . .
H18C H 0.529155 0.297135 0.436803 0.100 Uiso 1 1 calc R U . . .
C19 C 0.39309(17) 0.4599(3) 0.75943(13) 0.0386(6) Uani 1 1 d . . . . .
C20 C 0.36841(17) 0.2742(3) 0.83057(13) 0.0371(6) Uani 1 1 d . . . . .
C21 C 0.32507(17) 0.1684(3) 0.86227(13) 0.0399(6) Uani 1 1 d . . . . .
H21A H 0.261169 0.160230 0.855083 0.048 Uiso 1 1 calc R U . . .
C22 C 0.37999(18) 0.0751(3) 0.90505(13) 0.0397(6) Uani 1 1 d . . . . .
C23 C 0.47356(18) 0.0863(3) 0.91581(13) 0.0416(6) Uani 1 1 d . . . . .
H23A H 0.509269 0.018262 0.944142 0.050 Uiso 1 1 calc R U . . .
C24 C 0.51488(18) 0.1970(3) 0.88516(13) 0.0402(6) Uani 1 1 d . . . . .
H24A H 0.578675 0.207113 0.893427 0.048 Uiso 1 1 calc R U . . .
C25 C 0.46181(17) 0.2920(3) 0.84256(13) 0.0369(6) Uani 1 1 d . . . . .
C26 C 0.23254(17) 0.3795(3) 0.75376(14) 0.0427(6) Uani 1 1 d . . . . .
H26A H 0.209559 0.280335 0.746845 0.051 Uiso 1 1 calc R U . . .
H26B H 0.224315 0.426662 0.707770 0.051 Uiso 1 1 calc R U . . .
C27 C 0.17710(17) 0.4576(3) 0.79939(14) 0.0407(6) Uani 1 1 d . . . . .
C28 C 0.2121(2) 0.5600(3) 0.84750(16) 0.0553(8) Uani 1 1 d . . . . .
H28A H 0.274668 0.581770 0.853638 0.066 Uiso 1 1 calc R U . . .
C29 C 0.1566(2) 0.6314(3) 0.88706(17) 0.0628(9) Uani 1 1 d . . . . .
H29A H 0.181447 0.702005 0.919669 0.075 Uiso 1 1 calc R U . . .
C30 C 0.0659(2) 0.5999(3) 0.87896(17) 0.0595(8) Uani 1 1 d . . . . .
H30A H 0.028099 0.647084 0.906469 0.071 Uiso 1 1 calc R U . . .
C31 C 0.0305(2) 0.4990(3) 0.83037(17) 0.0567(8) Uani 1 1 d . . . . .
H31A H -0.032209 0.477867 0.824078 0.068 Uiso 1 1 calc R U . . .
C32 C 0.08476(19) 0.4291(3) 0.79121(16) 0.0497(7) Uani 1 1 d . . . . .
H32A H 0.059170 0.360272 0.757969 0.060 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
Cl1 C22 1.742(3) . ?
O1 C11 1.433(3) . ?
O1 C14 1.447(3) . ?
O4 C17 1.204(3) . ?
O5 C17 1.334(3) . ?
O5 C18 1.451(4) . ?
O6 C19 1.219(3) . ?
N1 C19 1.373(3) . ?
N1 C20 1.402(3) . ?
N1 C26 1.461(3) . ?
C1 C25 1.512(3) . ?
C1 C10 1.515(3) . ?
C1 C2 1.540(4) . ?
C1 C19 1.542(4) . ?
C2 C3 1.521(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C14 1.547(4) . ?
C3 C4 1.555(3) . ?
C3 H3A 1.0000 . ?
C4 C5 1.521(4) . ?
C4 C11 1.560(4) . ?
C4 H4A 1.0000 . ?
C5 C6 1.399(3) . ?
C5 C10 1.403(4) . ?
C6 C7 1.376(4) . ?
C6 H6A 0.9500 . ?
C7 C8 1.380(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.380(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.390(4) . ?
C9 H9A 0.9500 . ?
C11 C12 1.529(4) . ?
C11 H11A 1.0000 . ?
C12 C13 1.336(4) . ?
C12 C15A 1.457(4) . ?
C12 C15 1.457(4) . ?
C13 C17 1.487(4) . ?
C13 C14 1.515(4) . ?
C14 H14A 1.0000 . ?
O2 C15 1.179(8) . ?
O3 C15 1.341(9) . ?
O3 C16 1.386(11) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
O2A C15A 1.203(13) . ?
O3A C15A 1.336(13) . ?
O3A C16A 1.402(14) . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 C21 1.383(3) . ?
C20 C25 1.394(3) . ?
C21 C22 1.384(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.390(4) . ?
C23 C24 1.390(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.379(3) . ?
C24 H24A 0.9500 . ?
C26 C27 1.502(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.384(4) . ?
C27 C32 1.395(4) . ?
C28 C29 1.393(4) . ?
C28 H28A 0.9500 . ?
C29 C30 1.378(5) . ?
C29 H29A 0.9500 . ?
C30 C31 1.382(5) . ?
C30 H30A 0.9500 . ?
C31 C32 1.369(4) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?

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
C11 O1 C14 95.60(19) . . ?
C17 O5 C18 115.6(2) . . ?
C19 N1 C20 111.2(2) . . ?
C19 N1 C26 124.7(2) . . ?
C20 N1 C26 124.1(2) . . ?
C25 C1 C10 116.8(2) . . ?
C25 C1 C2 109.6(2) . . ?
C10 C1 C2 108.8(2) . . ?
C25 C1 C19 101.8(2) . . ?
C10 C1 C19 108.90(19) . . ?
C2 C1 C19 110.7(2) . . ?
C3 C2 C1 113.8(2) . . ?
C3 C2 H2A 108.8 . . ?
C1 C2 H2A 108.8 . . ?
C3 C2 H2B 108.8 . . ?
C1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C2 C3 C14 109.5(2) . . ?
C2 C3 C4 113.3(2) . . ?
C14 C3 C4 101.0(2) . . ?
C2 C3 H3A 110.9 . . ?
C14 C3 H3A 110.9 . . ?
C4 C3 H3A 110.9 . . ?
C5 C4 C3 116.1(2) . . ?
C5 C4 C11 113.3(2) . . ?
C3 C4 C11 100.4(2) . . ?
C5 C4 H4A 108.9 . . ?
C3 C4 H4A 108.9 . . ?
C11 C4 H4A 108.9 . . ?
C6 C5 C10 118.6(2) . . ?
C6 C5 C4 118.8(2) . . ?
C10 C5 C4 122.6(2) . . ?
C7 C6 C5 121.2(3) . . ?
C7 C6 H6A 119.4 . . ?
C5 C6 H6A 119.4 . . ?
C6 C7 C8 119.9(3) . . ?
C6 C7 H7A 120.0 . . ?
C8 C7 H7A 120.0 . . ?
C9 C8 C7 119.7(3) . . ?
C9 C8 H8A 120.2 . . ?
C7 C8 H8A 120.2 . . ?
C8 C9 C10 121.3(3) . . ?
C8 C9 H9A 119.3 . . ?
C10 C9 H9A 119.3 . . ?
C9 C10 C5 119.2(2) . . ?
C9 C10 C1 121.1(2) . . ?
C5 C10 C1 119.7(2) . . ?
O1 C11 C12 100.9(2) . . ?
O1 C11 C4 102.5(2) . . ?
C12 C11 C4 106.7(2) . . ?
O1 C11 H11A 115.0 . . ?
C12 C11 H11A 115.0 . . ?
C4 C11 H11A 115.0 . . ?
C13 C12 C15A 129.2(3) . . ?
C13 C12 C15 129.2(3) . . ?
C13 C12 C11 105.3(2) . . ?
C15A C12 C11 125.4(3) . . ?
C15 C12 C11 125.4(3) . . ?
C12 C13 C17 128.3(3) . . ?
C12 C13 C14 105.0(2) . . ?
C17 C13 C14 126.0(3) . . ?
O1 C14 C13 102.0(2) . . ?
O1 C14 C3 101.0(2) . . ?
C13 C14 C3 108.1(2) . . ?
O1 C14 H14A 114.7 . . ?
C13 C14 H14A 114.7 . . ?
C3 C14 H14A 114.7 . . ?
C15 O3 C16 113.4(7) . . ?
O3 C16 H16A 109.5 . . ?
O3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O2 C15 O3 124.9(5) . . ?
O2 C15 C12 120.3(5) . . ?
O3 C15 C12 114.8(6) . . ?
C15A O3A C16A 116.1(13) . . ?
O3A C16A H16D 109.5 . . ?
O3A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
O3A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
O2A C15A O3A 116.8(9) . . ?
O2A C15A C12 108.9(12) . . ?
O3A C15A C12 132.7(8) . . ?
O4 C17 O5 125.2(3) . . ?
O4 C17 C13 124.9(3) . . ?
O5 C17 C13 109.9(2) . . ?
O5 C18 H18A 109.5 . . ?
O5 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O5 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O6 C19 N1 124.9(2) . . ?
O6 C19 C1 126.9(2) . . ?
N1 C19 C1 108.2(2) . . ?
C21 C20 C25 122.9(2) . . ?
C21 C20 N1 127.2(2) . . ?
C25 C20 N1 109.8(2) . . ?
C20 C21 C22 116.3(2) . . ?
C20 C21 H21A 121.9 . . ?
C22 C21 H21A 121.9 . . ?
C21 C22 C23 122.2(2) . . ?
C21 C22 Cl1 118.5(2) . . ?
C23 C22 Cl1 119.25(19) . . ?
C24 C23 C22 120.0(2) . . ?
C24 C23 H23A 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C25 C24 C23 118.9(2) . . ?
C25 C24 H24A 120.5 . . ?
C23 C24 H24A 120.5 . . ?
C24 C25 C20 119.5(2) . . ?
C24 C25 C1 131.2(2) . . ?
C20 C25 C1 109.0(2) . . ?
N1 C26 C27 114.1(2) . . ?
N1 C26 H26A 108.7 . . ?
C27 C26 H26A 108.7 . . ?
N1 C26 H26B 108.7 . . ?
C27 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
C28 C27 C32 118.1(3) . . ?
C28 C27 C26 123.5(2) . . ?
C32 C27 C26 118.3(2) . . ?
C27 C28 C29 120.8(3) . . ?
C27 C28 H28A 119.6 . . ?
C29 C28 H28A 119.6 . . ?
C30 C29 C28 120.1(3) . . ?
C30 C29 H29A 120.0 . . ?
C28 C29 H29A 120.0 . . ?
C29 C30 C31 119.3(3) . . ?
C29 C30 H30A 120.4 . . ?
C31 C30 H30A 120.4 . . ?
C32 C31 C30 120.7(3) . . ?
C32 C31 H31A 119.6 . . ?
C30 C31 H31A 119.6 . . ?
C31 C32 C27 121.0(3) . . ?
C31 C32 H32A 119.5 . . ?
C27 C32 H32A 119.5 . . ?

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
C25 C1 C2 C3 172.3(2) . . . . ?
C10 C1 C2 C3 -58.9(3) . . . . ?
C19 C1 C2 C3 60.7(3) . . . . ?
C1 C2 C3 C14 157.7(2) . . . . ?
C1 C2 C3 C4 45.9(3) . . . . ?
C2 C3 C4 C5 -9.0(3) . . . . ?
C14 C3 C4 C5 -125.9(2) . . . . ?
C2 C3 C4 C11 113.5(2) . . . . ?
C14 C3 C4 C11 -3.4(2) . . . . ?
C3 C4 C5 C6 168.0(2) . . . . ?
C11 C4 C5 C6 52.6(3) . . . . ?
C3 C4 C5 C10 -14.6(3) . . . . ?
C11 C4 C5 C10 -130.1(2) . . . . ?
C10 C5 C6 C7 2.0(4) . . . . ?
C4 C5 C6 C7 179.4(2) . . . . ?
C5 C6 C7 C8 -1.2(4) . . . . ?
C6 C7 C8 C9 -0.1(5) . . . . ?
C7 C8 C9 C10 0.8(5) . . . . ?
C8 C9 C10 C5 0.0(4) . . . . ?
C8 C9 C10 C1 -179.0(3) . . . . ?
C6 C5 C10 C9 -1.4(4) . . . . ?
C4 C5 C10 C9 -178.7(2) . . . . ?
C6 C5 C10 C1 177.7(2) . . . . ?
C4 C5 C10 C1 0.3(4) . . . . ?
C25 C1 C10 C9 -21.0(3) . . . . ?
C2 C1 C10 C9 -145.7(2) . . . . ?
C19 C1 C10 C9 93.6(3) . . . . ?
C25 C1 C10 C5 160.0(2) . . . . ?
C2 C1 C10 C5 35.2(3) . . . . ?
C19 C1 C10 C5 -85.5(3) . . . . ?
C14 O1 C11 C12 -52.0(2) . . . . ?
C14 O1 C11 C4 58.1(2) . . . . ?
C5 C4 C11 O1 91.3(2) . . . . ?
C3 C4 C11 O1 -33.2(2) . . . . ?
C5 C4 C11 C12 -163.2(2) . . . . ?
C3 C4 C11 C12 72.3(2) . . . . ?
O1 C11 C12 C13 35.1(3) . . . . ?
C4 C11 C12 C13 -71.7(3) . . . . ?
O1 C11 C12 C15A -147.8(3) . . . . ?
C4 C11 C12 C15A 105.4(3) . . . . ?
O1 C11 C12 C15 -147.8(3) . . . . ?
C4 C11 C12 C15 105.4(3) . . . . ?
C15A C12 C13 C17 -8.7(5) . . . . ?
C15 C12 C13 C17 -8.7(5) . . . . ?
C11 C12 C13 C17 168.3(3) . . . . ?
C15A C12 C13 C14 -179.2(3) . . . . ?
C15 C12 C13 C14 -179.2(3) . . . . ?
C11 C12 C13 C14 -2.2(3) . . . . ?
C11 O1 C14 C13 51.3(2) . . . . ?
C11 O1 C14 C3 -60.1(2) . . . . ?
C12 C13 C14 O1 -31.1(3) . . . . ?
C17 C13 C14 O1 158.2(2) . . . . ?
C12 C13 C14 C3 74.9(3) . . . . ?
C17 C13 C14 C3 -95.9(3) . . . . ?
C2 C3 C14 O1 -81.1(2) . . . . ?
C4 C3 C14 O1 38.6(2) . . . . ?
C2 C3 C14 C13 172.3(2) . . . . ?
C4 C3 C14 C13 -68.0(2) . . . . ?
C16 O3 C15 O2 -6.3(16) . . . . ?
C16 O3 C15 C12 174.9(7) . . . . ?
C13 C12 C15 O2 -53.2(10) . . . . ?
C11 C12 C15 O2 130.4(9) . . . . ?
C13 C12 C15 O3 125.7(7) . . . . ?
C11 C12 C15 O3 -50.7(7) . . . . ?
C16A O3A C15A O2A -10(4) . . . . ?
C16A O3A C15A C12 -174.4(13) . . . . ?
C13 C12 C15A O2A 133.7(12) . . . . ?
C11 C12 C15A O2A -42.7(13) . . . . ?
C13 C12 C15A O3A -61(2) . . . . ?
C11 C12 C15A O3A 122(2) . . . . ?
C18 O5 C17 O4 -1.1(4) . . . . ?
C18 O5 C17 C13 177.6(2) . . . . ?
C12 C13 C17 O4 -20.7(5) . . . . ?
C14 C13 C17 O4 147.9(3) . . . . ?
C12 C13 C17 O5 160.6(3) . . . . ?
C14 C13 C17 O5 -30.8(4) . . . . ?
C20 N1 C19 O6 -179.2(2) . . . . ?
C26 N1 C19 O6 4.6(4) . . . . ?
C20 N1 C19 C1 0.5(3) . . . . ?
C26 N1 C19 C1 -175.7(2) . . . . ?
C25 C1 C19 O6 179.0(2) . . . . ?
C10 C1 C19 O6 55.0(3) . . . . ?
C2 C1 C19 O6 -64.6(3) . . . . ?
C25 C1 C19 N1 -0.7(3) . . . . ?
C10 C1 C19 N1 -124.7(2) . . . . ?
C2 C1 C19 N1 115.7(2) . . . . ?
C19 N1 C20 C21 -177.9(2) . . . . ?
C26 N1 C20 C21 -1.7(4) . . . . ?
C19 N1 C20 C25 0.0(3) . . . . ?
C26 N1 C20 C25 176.2(2) . . . . ?
C25 C20 C21 C22 -2.8(4) . . . . ?
N1 C20 C21 C22 174.8(2) . . . . ?
C20 C21 C22 C23 0.0(4) . . . . ?
C20 C21 C22 Cl1 -179.62(19) . . . . ?
C21 C22 C23 C24 2.4(4) . . . . ?
Cl1 C22 C23 C24 -178.0(2) . . . . ?
C22 C23 C24 C25 -2.0(4) . . . . ?
C23 C24 C25 C20 -0.7(4) . . . . ?
C23 C24 C25 C1 -173.5(2) . . . . ?
C21 C20 C25 C24 3.2(4) . . . . ?
N1 C20 C25 C24 -174.8(2) . . . . ?
C21 C20 C25 C1 177.5(2) . . . . ?
N1 C20 C25 C1 -0.5(3) . . . . ?
C10 C1 C25 C24 -67.4(4) . . . . ?
C2 C1 C25 C24 56.9(3) . . . . ?
C19 C1 C25 C24 174.1(3) . . . . ?
C10 C1 C25 C20 119.2(2) . . . . ?
C2 C1 C25 C20 -116.5(2) . . . . ?
C19 C1 C25 C20 0.7(3) . . . . ?
C19 N1 C26 C27 -101.7(3) . . . . ?
C20 N1 C26 C27 82.6(3) . . . . ?
N1 C26 C27 C28 23.6(4) . . . . ?
N1 C26 C27 C32 -158.7(2) . . . . ?
C32 C27 C28 C29 0.6(4) . . . . ?
C26 C27 C28 C29 178.3(3) . . . . ?
C27 C28 C29 C30 0.5(5) . . . . ?
C28 C29 C30 C31 -1.2(5) . . . . ?
C29 C30 C31 C32 0.9(4) . . . . ?
C30 C31 C32 C27 0.2(4) . . . . ?
C28 C27 C32 C31 -0.9(4) . . . . ?
C26 C27 C32 C31 -178.7(3) . . . . ?

_refine_diff_density_max         0.333
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.092

