# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_2aa
_database_code_depnum_ccdc_archive 'CCDC 2351016'
loop_
_audit_author_name
_audit_author_address
'Tatsuhiro KOJIMA'
;Kobe City College of Technology
Japan
;
_audit_update_record             
;
2024-04-25 deposited with the CCDC.	2024-06-04 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         ?
_chemical_formula_sum            'C28 H30 N2 O4'
_chemical_formula_weight         458.54

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_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'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   14.4111(4)
_cell_length_b                   20.2712(5)
_cell_length_c                   10.3678(3)
_cell_angle_alpha                90
_cell_angle_beta                 129.444(2)
_cell_angle_gamma                90
_cell_volume                     2338.94(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    9826
_cell_measurement_theta_min      2.0790
_cell_measurement_theta_max      30.2690

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.087
_shelx_estimated_absorpt_T_min   0.991
_shelx_estimated_absorpt_T_max   0.999
_exptl_absorpt_correction_T_min  0.93243
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.75a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            11891
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.088
_diffrn_reflns_theta_max         30.382
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.797
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.797
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.695
_diffrn_reflns_point_group_measured_fraction_full 0.930
_reflns_number_total             4914
_reflns_number_gt                4711
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.741
_reflns_Friedel_fraction_max     0.593
_reflns_Friedel_fraction_full    0.862

_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       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    Mercury
_computing_publication_material  WinGX
_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)+(0.0506P)²+0.3937P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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_abs_structure_details 
;
 Flack x determined using 1943 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.1(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4914
_refine_ls_number_parameters     307
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0807
_refine_ls_wR_factor_gt          0.0795
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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
C1 C 0.43385(15) 0.31409(8) 0.4427(2) 0.0158(3) Uani 1 1 d . . . . .
H1 H 0.347989 0.323040 0.389243 0.019 Uiso 1 1 calc R U . . .
C2 C 0.44130(15) 0.29601(8) 0.3067(2) 0.0155(3) Uani 1 1 d . . . . .
H2 H 0.524223 0.278902 0.363731 0.019 Uiso 1 1 calc R U . . .
C3 C 0.42007(15) 0.35391(8) 0.1930(2) 0.0155(3) Uani 1 1 d . . . . .
H3 H 0.379671 0.334878 0.079575 0.019 Uiso 1 1 calc R U . . .
C4 C 0.33943(15) 0.41029(8) 0.1704(2) 0.0168(3) Uani 1 1 d . . . . .
H4A H 0.308143 0.434970 0.067494 0.020 Uiso 1 1 calc R U . . .
H4B H 0.269802 0.391075 0.154939 0.020 Uiso 1 1 calc R U . . .
C5 C 0.40380(15) 0.45868(8) 0.3176(2) 0.0151(3) Uani 1 1 d . . . . .
C6 C 0.43544(15) 0.43008(8) 0.4788(2) 0.0174(3) Uani 1 1 d . . . . .
H6A H 0.480943 0.463701 0.568101 0.021 Uiso 1 1 calc R U . . .
H6B H 0.359909 0.421339 0.459572 0.021 Uiso 1 1 calc R U . . .
C7 C 0.53648(15) 0.38288(8) 0.2506(2) 0.0165(3) Uani 1 1 d . . . . .
C8 C 0.61111(17) 0.34680(9) 0.2279(2) 0.0192(3) Uani 1 1 d . . . . .
C9 C 0.75870(16) 0.43794(9) 0.3672(2) 0.0197(4) Uani 1 1 d . . . . .
C10 C 0.57533(15) 0.44201(8) 0.3291(2) 0.0157(3) Uani 1 1 d . . . . .
C11 C 0.8011(2) 0.34072(10) 0.2744(3) 0.0301(4) Uani 1 1 d . . . . .
H11A H 0.763608 0.298782 0.217056 0.045 Uiso 0.5 1 calc R U P . .
H11B H 0.816530 0.366900 0.210311 0.045 Uiso 0.5 1 calc R U P . .
H11C H 0.877194 0.332053 0.386126 0.045 Uiso 0.5 1 calc R U P . .
H11D H 0.874614 0.366375 0.325272 0.045 Uiso 0.5 1 calc R U P . .
H11E H 0.821691 0.298256 0.332017 0.045 Uiso 0.5 1 calc R U P . .
H11F H 0.761027 0.333104 0.156202 0.045 Uiso 0.5 1 calc R U P . .
C12 C 0.72289(17) 0.53259(9) 0.4781(2) 0.0232(4) Uani 1 1 d . . . . .
H12A H 0.800019 0.545386 0.508083 0.035 Uiso 1 1 calc R U . . .
H12B H 0.663144 0.567030 0.408386 0.035 Uiso 1 1 calc R U . . .
H12C H 0.732497 0.527016 0.579917 0.035 Uiso 1 1 calc R U . . .
C13 C 0.33136(16) 0.52122(8) 0.2761(2) 0.0169(3) Uani 1 1 d . . . . .
C14 C 0.38125(17) 0.58400(9) 0.3075(2) 0.0208(3) Uani 1 1 d . . . . .
H14 H 0.462108 0.588649 0.350970 0.025 Uiso 1 1 calc R U . . .
C15 C 0.31353(19) 0.63981(9) 0.2757(3) 0.0244(4) Uani 1 1 d . . . . .
H15 H 0.348204 0.682324 0.296215 0.029 Uiso 1 1 calc R U . . .
C16 C 0.19630(19) 0.63405(10) 0.2145(2) 0.0241(4) Uani 1 1 d . . . . .
H16 H 0.150992 0.672306 0.195280 0.029 Uiso 1 1 calc R U . . .
C17 C 0.14541(17) 0.57197(10) 0.1813(3) 0.0265(4) Uani 1 1 d . . . . .
H17 H 0.064326 0.567710 0.137099 0.032 Uiso 1 1 calc R U . . .
C18 C 0.21233(17) 0.51591(9) 0.2123(2) 0.0233(4) Uani 1 1 d . . . . .
H18 H 0.176756 0.473555 0.189831 0.028 Uiso 1 1 calc R U . . .
C19 C 0.35467(16) 0.23835(8) 0.2119(2) 0.0177(3) Uani 1 1 d . . . . .
H19A H 0.344460 0.229672 0.109530 0.021 Uiso 1 1 calc R U . . .
H19B H 0.275153 0.250318 0.177511 0.021 Uiso 1 1 calc R U . . .
C20 C 0.40054(15) 0.17515(8) 0.3193(2) 0.0166(3) Uani 1 1 d . . . . .
C21 C 0.46133(15) 0.19109(8) 0.5017(2) 0.0161(3) Uani 1 1 d . . . . .
C22 C 0.50398(16) 0.13895(9) 0.6160(2) 0.0200(4) Uani 1 1 d . . . . .
H22 H 0.493235 0.094844 0.577741 0.024 Uiso 1 1 calc R U . . .
C23 C 0.56142(19) 0.15032(10) 0.7834(2) 0.0267(4) Uani 1 1 d . . . . .
H23 H 0.590699 0.114370 0.858882 0.032 Uiso 1 1 calc R U . . .
C24 C 0.5759(2) 0.21473(10) 0.8399(2) 0.0293(4) Uani 1 1 d . . . . .
H24 H 0.614352 0.222931 0.954124 0.035 Uiso 1 1 calc R U . . .
C25 C 0.53394(18) 0.26690(9) 0.7290(2) 0.0247(4) Uani 1 1 d . . . . .
H25 H 0.543678 0.310815 0.767820 0.030 Uiso 1 1 calc R U . . .
C26 C 0.47777(15) 0.25576(8) 0.5614(2) 0.0170(3) Uani 1 1 d . . . . .
C27 C 0.49161(19) 0.14070(9) 0.3106(3) 0.0252(4) Uani 1 1 d . . . . .
H27A H 0.453105 0.130389 0.194059 0.038 Uiso 1 1 calc R U . . .
H27B H 0.560324 0.169972 0.356497 0.038 Uiso 1 1 calc R U . . .
H27C H 0.519402 0.099810 0.375841 0.038 Uiso 1 1 calc R U . . .
C28 C 0.29303(18) 0.12895(10) 0.2458(2) 0.0254(4) Uani 1 1 d . . . . .
H28A H 0.254993 0.119159 0.129101 0.038 Uiso 1 1 calc R U . . .
H28B H 0.320849 0.087818 0.310032 0.038 Uiso 1 1 calc R U . . .
H28C H 0.234631 0.150377 0.251200 0.038 Uiso 1 1 calc R U . . .
N1 N 0.72012(15) 0.37742(8) 0.2892(2) 0.0216(3) Uani 1 1 d . . . . .
N2 N 0.68243(13) 0.47014(7) 0.38508(19) 0.0176(3) Uani 1 1 d . . . . .
O1 O 0.50384(11) 0.37122(6) 0.53550(15) 0.0175(3) Uani 1 1 d . . . . .
O2 O 0.51737(11) 0.48092(6) 0.36102(15) 0.0170(2) Uani 1 1 d . . . . .
O3 O 0.58539(13) 0.29234(6) 0.16102(18) 0.0266(3) Uani 1 1 d . . . . .
O4 O 0.85405(13) 0.46241(7) 0.41792(19) 0.0270(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.432(2) . ?
C1 C26 1.525(2) . ?
C1 C2 1.525(2) . ?
C2 C19 1.527(2) . ?
C2 C3 1.550(2) . ?
C3 C7 1.497(2) . ?
C3 C4 1.538(2) . ?
C4 C5 1.534(2) . ?
C5 O2 1.466(2) . ?
C5 C13 1.520(2) . ?
C5 C6 1.539(2) . ?
C6 O1 1.416(2) . ?
C7 C10 1.354(2) . ?
C7 C8 1.438(2) . ?
C8 O3 1.229(2) . ?
C8 N1 1.410(2) . ?
C9 O4 1.222(2) . ?
C9 N1 1.377(2) . ?
C9 N2 1.388(2) . ?
C10 O2 1.334(2) . ?
C10 N2 1.381(2) . ?
C11 N1 1.472(2) . ?
C12 N2 1.469(2) . ?
C13 C14 1.395(2) . ?
C13 C18 1.396(3) . ?
C14 C15 1.390(3) . ?
C15 C16 1.381(3) . ?
C16 C17 1.385(3) . ?
C17 C18 1.390(3) . ?
C19 C20 1.544(2) . ?
C20 C21 1.531(2) . ?
C20 C28 1.535(2) . ?
C20 C27 1.539(2) . ?
C21 C26 1.404(2) . ?
C21 C22 1.405(2) . ?
C22 C23 1.387(3) . ?
C23 C24 1.392(3) . ?
C24 C25 1.387(3) . ?
C25 C26 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
O1 C1 C26 109.30(13) . . ?
O1 C1 C2 112.49(13) . . ?
C26 C1 C2 108.87(13) . . ?
C1 C2 C19 105.68(13) . . ?
C1 C2 C3 115.18(13) . . ?
C19 C2 C3 113.84(13) . . ?
C7 C3 C4 108.41(14) . . ?
C7 C3 C2 111.33(14) . . ?
C4 C3 C2 116.31(14) . . ?
C5 C4 C3 113.76(14) . . ?
O2 C5 C13 105.21(13) . . ?
O2 C5 C4 110.71(13) . . ?
C13 C5 C4 112.28(14) . . ?
O2 C5 C6 106.24(13) . . ?
C13 C5 C6 107.33(13) . . ?
C4 C5 C6 114.47(14) . . ?
O1 C6 C5 114.58(13) . . ?
C10 C7 C8 118.80(16) . . ?
C10 C7 C3 121.17(15) . . ?
C8 C7 C3 119.99(15) . . ?
O3 C8 N1 119.99(16) . . ?
O3 C8 C7 124.08(17) . . ?
N1 C8 C7 115.93(15) . . ?
O4 C9 N1 122.59(17) . . ?
O4 C9 N2 121.39(17) . . ?
N1 C9 N2 116.02(16) . . ?
O2 C10 C7 125.97(16) . . ?
O2 C10 N2 111.12(14) . . ?
C7 C10 N2 122.90(15) . . ?
C14 C13 C18 118.49(16) . . ?
C14 C13 C5 122.37(16) . . ?
C18 C13 C5 119.06(16) . . ?
C15 C14 C13 120.48(18) . . ?
C16 C15 C14 120.63(19) . . ?
C15 C16 C17 119.41(17) . . ?
C16 C17 C18 120.35(18) . . ?
C17 C18 C13 120.64(18) . . ?
C2 C19 C20 111.74(13) . . ?
C21 C20 C28 110.33(14) . . ?
C21 C20 C27 109.16(14) . . ?
C28 C20 C27 108.84(15) . . ?
C21 C20 C19 111.29(13) . . ?
C28 C20 C19 108.26(14) . . ?
C27 C20 C19 108.92(14) . . ?
C26 C21 C22 118.04(16) . . ?
C26 C21 C20 123.05(15) . . ?
C22 C21 C20 118.90(15) . . ?
C23 C22 C21 121.56(17) . . ?
C22 C23 C24 119.59(17) . . ?
C25 C24 C23 119.73(18) . . ?
C24 C25 C26 120.86(17) . . ?
C25 C26 C21 120.20(16) . . ?
C25 C26 C1 119.74(15) . . ?
C21 C26 C1 120.06(15) . . ?
C9 N1 C8 125.12(15) . . ?
C9 N1 C11 117.40(17) . . ?
C8 N1 C11 117.44(16) . . ?
C10 N2 C9 121.20(15) . . ?
C10 N2 C12 120.22(14) . . ?
C9 N2 C12 118.37(15) . . ?
C6 O1 C1 113.28(12) . . ?
C10 O2 C5 119.66(13) . . ?

_refine_diff_density_max         0.210
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.036



####################################################################### 
# 
# 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_7c
_database_code_depnum_ccdc_archive 'CCDC 2351017'
loop_
_audit_author_name
_audit_author_address
'Tatsuhiro KOJIMA'
;Kobe City College of Technology
Japan
;
_audit_update_record             
;
2024-04-25 deposited with the CCDC.	2024-06-04 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         ?
_chemical_formula_sum            'C29 H32 Cl2 N2 O4'
_chemical_formula_weight         543.46

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   9.9028(12)
_cell_length_b                   11.7064(12)
_cell_length_c                   11.8877(10)
_cell_angle_alpha                89.667(8)
_cell_angle_beta                 74.086(9)
_cell_angle_gamma                77.512(9)
_cell_volume                     1291.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2905
_cell_measurement_theta_min      1.7770
_cell_measurement_theta_max      29.8340

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_F_000             572
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.291
_shelx_estimated_absorpt_T_min   0.971
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_T_min  0.88177
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.75a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.448
_oxdiff_exptl_absorpt_empirical_full_max 4.153
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15370
_diffrn_reflns_av_unetI/netI     0.0984
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.784
_diffrn_reflns_theta_max         31.285
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.770
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.770
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.770
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6507
_reflns_number_gt                3348
_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       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    Mercury
_computing_publication_material  WinGX
_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)+(0.0830P)²+0.5854P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         6507
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1545
_refine_ls_R_factor_gt           0.0736
_refine_ls_wR_factor_ref         0.2045
_refine_ls_wR_factor_gt          0.1744
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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
C1 C 0.5492(5) 0.3094(4) 0.7110(3) 0.0760(16) Uani 1 1 d . . . . .
H1 H 0.612993 0.358597 0.727923 0.091 Uiso 1 1 calc R U . . .
C2 C 0.4826(5) 0.2929(4) 0.8244(3) 0.0746(16) Uani 1 1 d . . . . .
H2 H 0.417464 0.244070 0.809293 0.090 Uiso 1 1 calc R U . . .
C3 C 0.3654(3) 0.3949(3) 0.8988(3) 0.0372(8) Uani 1 1 d . . . . .
H3 H 0.351009 0.375342 0.982615 0.045 Uiso 1 1 calc R U . . .
C4 C 0.4035(3) 0.5139(3) 0.8886(3) 0.0366(8) Uani 1 1 d . . . . .
H4A H 0.505182 0.504270 0.888964 0.044 Uiso 1 1 calc R U . . .
H4B H 0.342722 0.564907 0.958153 0.044 Uiso 1 1 calc R U . . .
C5 C 0.3834(3) 0.5744(2) 0.7785(2) 0.0269(6) Uani 1 1 d . . . . .
C6 C 0.4818(3) 0.5099(2) 0.6643(3) 0.0336(7) Uani 1 1 d . . . . .
H6A H 0.456856 0.553028 0.598203 0.040 Uiso 1 1 calc R U . . .
H6B H 0.582231 0.512909 0.659993 0.040 Uiso 1 1 calc R U . . .
C7 C 0.2224(3) 0.4071(3) 0.8740(3) 0.0319(7) Uani 1 1 d . . . . .
C8 C 0.1370(3) 0.3228(3) 0.9137(3) 0.0379(8) Uani 1 1 d . . . . .
C9 C -0.0550(3) 0.4390(3) 0.8390(3) 0.0365(7) Uani 1 1 d . . . . .
C10 C 0.1671(3) 0.4994(2) 0.8191(2) 0.0272(6) Uani 1 1 d . . . . .
C11 C -0.0772(4) 0.2492(3) 0.9151(4) 0.0581(11) Uani 1 1 d . . . . .
H11A H -0.024182 0.184914 0.950071 0.087 Uiso 1 1 calc R U . . .
H11B H -0.171792 0.281076 0.970154 0.087 Uiso 1 1 calc R U . . .
H11C H -0.090014 0.219687 0.842536 0.087 Uiso 1 1 calc R U . . .
C12 C -0.0284(4) 0.6252(3) 0.7528(3) 0.0408(8) Uani 1 1 d . . . . .
H12A H -0.125676 0.623419 0.749418 0.061 Uiso 1 1 calc R U . . .
H12B H -0.032412 0.694124 0.800997 0.061 Uiso 1 1 calc R U . . .
H12C H 0.033158 0.629172 0.673377 0.061 Uiso 1 1 calc R U . . .
C13 C 0.4040(3) 0.6992(3) 0.7791(3) 0.0306(7) Uani 1 1 d . . . . .
C14 C 0.2957(4) 0.7952(3) 0.7778(3) 0.0389(8) Uani 1 1 d . . . . .
H14 H 0.203815 0.784324 0.776463 0.047 Uiso 1 1 calc R U . . .
C15 C 0.3197(5) 0.9077(3) 0.7785(3) 0.0535(10) Uani 1 1 d . . . . .
H15 H 0.244329 0.973553 0.778486 0.064 Uiso 1 1 calc R U . . .
C16 C 0.4537(5) 0.9236(4) 0.7793(4) 0.0626(12) Uani 1 1 d . . . . .
H16 H 0.470472 1.000475 0.778931 0.075 Uiso 1 1 calc R U . . .
C17 C 0.5619(4) 0.8299(4) 0.7805(4) 0.0588(11) Uani 1 1 d . . . . .
H17 H 0.653750 0.841538 0.781074 0.071 Uiso 1 1 calc R U . . .
C18 C 0.5381(4) 0.7172(3) 0.7809(3) 0.0437(8) Uani 1 1 d . . . . .
H18 H 0.613619 0.652018 0.782369 0.052 Uiso 1 1 calc R U . . .
C19 C 0.5532(4) 0.2127(3) 0.8953(3) 0.0420(8) Uani 1 1 d . . . . .
H19A H 0.482106 0.171718 0.944049 0.050 Uiso 1 1 calc R U . . .
H19B H 0.584842 0.258636 0.948828 0.050 Uiso 1 1 calc R U . . .
C20 C 0.6820(3) 0.1220(3) 0.8252(3) 0.0345(7) Uani 1 1 d . . . . .
C21 C 0.7498(4) 0.0353(3) 0.8856(3) 0.0377(7) Uani 1 1 d . . . . .
H21 H 0.711534 0.033706 0.967999 0.045 Uiso 1 1 calc R U . . .
C22 C 0.8704(4) -0.0476(3) 0.8285(3) 0.0415(8) Uani 1 1 d . . . . .
H22 H 0.916482 -0.104943 0.870915 0.050 Uiso 1 1 calc R U . . .
C23 C 0.9227(4) -0.0458(3) 0.7099(4) 0.0556(10) Uani 1 1 d . . . . .
H23 H 1.006068 -0.102365 0.669154 0.067 Uiso 1 1 calc R U . . .
C24 C 0.8551(4) 0.0380(3) 0.6483(3) 0.0519(10) Uani 1 1 d . . . . .
H24 H 0.891508 0.036290 0.565476 0.062 Uiso 1 1 calc R U . . .
C25 C 0.7351(3) 0.1248(3) 0.7050(3) 0.0356(7) Uani 1 1 d . . . . .
C26 C 0.6674(3) 0.2166(3) 0.6320(3) 0.0351(7) Uani 1 1 d . . . . .
C27 C 0.6065(5) 0.1570(3) 0.5502(4) 0.0574(11) Uani 1 1 d . . . . .
H27A H 0.683591 0.097039 0.499396 0.086 Uiso 1 1 calc R U . . .
H27B H 0.530869 0.120160 0.596432 0.086 Uiso 1 1 calc R U . . .
H27C H 0.565845 0.215351 0.502000 0.086 Uiso 1 1 calc R U . . .
C28 C 0.7823(4) 0.2763(4) 0.5580(5) 0.0769(16) Uani 1 1 d . . . . .
H28A H 0.859727 0.217337 0.506274 0.115 Uiso 1 1 calc R U . . .
H28B H 0.738759 0.333956 0.510617 0.115 Uiso 1 1 calc R U . . .
H28C H 0.821854 0.315986 0.609656 0.115 Uiso 1 1 calc R U . . .
C29 C 0.2572(5) 0.2778(4) 0.5396(4) 0.0701(13) Uani 1 1 d . . . . .
H29A H 0.322404 0.298184 0.582366 0.084 Uiso 1 1 calc R U . . .
H29B H 0.317695 0.238667 0.463302 0.084 Uiso 1 1 calc R U . . .
N1 N 0.0039(3) 0.3416(2) 0.8888(2) 0.0390(7) Uani 1 1 d . . . . .
N2 N 0.0313(3) 0.5186(2) 0.8044(2) 0.0318(6) Uani 1 1 d . . . . .
O1 O 0.4768(2) 0.39258(18) 0.64830(18) 0.0355(5) Uani 1 1 d . . . . .
O2 O 0.2345(2) 0.58460(17) 0.77554(18) 0.0292(5) Uani 1 1 d . . . . .
O3 O 0.1748(3) 0.2358(2) 0.9657(2) 0.0549(7) Uani 1 1 d . . . . .
O4 O -0.1757(2) 0.4556(2) 0.8255(2) 0.0492(6) Uani 1 1 d . . . . .
Cl1 Cl 0.14884(12) 0.40426(10) 0.51434(10) 0.0679(3) Uani 1 1 d . . . . .
Cl2 Cl 0.16482(15) 0.17918(11) 0.61956(11) 0.0812(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.362(5) . ?
C1 O1 1.414(4) . ?
C1 C26 1.514(5) . ?
C1 H1 1.0000 . ?
C2 C19 1.453(4) . ?
C2 C3 1.551(5) . ?
C2 H2 1.0000 . ?
C3 C7 1.501(4) . ?
C3 C4 1.516(5) . ?
C3 H3 1.0000 . ?
C4 C5 1.525(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 O2 1.464(3) . ?
C5 C13 1.519(4) . ?
C5 C6 1.527(4) . ?
C6 O1 1.401(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C10 1.350(4) . ?
C7 C8 1.432(4) . ?
C8 O3 1.230(4) . ?
C8 N1 1.400(4) . ?
C9 O4 1.223(4) . ?
C9 N1 1.372(4) . ?
C9 N2 1.384(4) . ?
C10 O2 1.342(3) . ?
C10 N2 1.373(4) . ?
C11 N1 1.467(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N2 1.468(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.379(4) . ?
C13 C18 1.395(4) . ?
C14 C15 1.388(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.360(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.389(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.513(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C25 1.384(4) . ?
C20 C21 1.399(4) . ?
C21 C22 1.375(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.365(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.386(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.395(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.534(4) . ?
C26 C27 1.519(5) . ?
C26 C28 1.532(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 Cl1 1.708(4) . ?
C29 Cl2 1.744(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?

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 C1 O1 119.6(3) . . ?
C2 C1 C26 123.1(3) . . ?
O1 C1 C26 113.1(3) . . ?
C2 C1 H1 96.9 . . ?
O1 C1 H1 96.9 . . ?
C26 C1 H1 96.9 . . ?
C1 C2 C19 122.4(3) . . ?
C1 C2 C3 119.1(3) . . ?
C19 C2 C3 112.7(3) . . ?
C1 C2 H2 98.1 . . ?
C19 C2 H2 98.1 . . ?
C3 C2 H2 98.1 . . ?
C7 C3 C4 107.9(2) . . ?
C7 C3 C2 112.8(3) . . ?
C4 C3 C2 115.2(3) . . ?
C7 C3 H3 106.8 . . ?
C4 C3 H3 106.8 . . ?
C2 C3 H3 106.8 . . ?
C3 C4 C5 113.7(3) . . ?
C3 C4 H4A 108.8 . . ?
C5 C4 H4A 108.8 . . ?
C3 C4 H4B 108.8 . . ?
C5 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
O2 C5 C13 105.5(2) . . ?
O2 C5 C4 108.9(2) . . ?
C13 C5 C4 112.0(3) . . ?
O2 C5 C6 107.6(2) . . ?
C13 C5 C6 108.2(2) . . ?
C4 C5 C6 114.2(2) . . ?
O1 C6 C5 116.2(2) . . ?
O1 C6 H6A 108.2 . . ?
C5 C6 H6A 108.2 . . ?
O1 C6 H6B 108.2 . . ?
C5 C6 H6B 108.2 . . ?
H6A C6 H6B 107.4 . . ?
C10 C7 C8 117.9(3) . . ?
C10 C7 C3 121.9(3) . . ?
C8 C7 C3 120.1(3) . . ?
O3 C8 N1 119.4(3) . . ?
O3 C8 C7 124.0(3) . . ?
N1 C8 C7 116.6(3) . . ?
O4 C9 N1 122.9(3) . . ?
O4 C9 N2 121.5(3) . . ?
N1 C9 N2 115.6(3) . . ?
O2 C10 C7 125.0(3) . . ?
O2 C10 N2 111.7(2) . . ?
C7 C10 N2 123.3(3) . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 118.8(3) . . ?
C14 C13 C5 122.7(3) . . ?
C18 C13 C5 118.5(3) . . ?
C13 C14 C15 120.6(3) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 119.7(4) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C17 C16 C15 120.5(3) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 120.0(4) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C13 120.4(3) . . ?
C17 C18 H18 119.8 . . ?
C13 C18 H18 119.8 . . ?
C2 C19 C20 114.2(3) . . ?
C2 C19 H19A 108.7 . . ?
C20 C19 H19A 108.7 . . ?
C2 C19 H19B 108.7 . . ?
C20 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C25 C20 C21 120.0(3) . . ?
C25 C20 C19 121.8(3) . . ?
C21 C20 C19 118.2(3) . . ?
C22 C21 C20 121.6(3) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C23 C22 C21 118.7(3) . . ?
C23 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
C22 C23 C24 120.5(3) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C25 121.6(3) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C20 C25 C24 117.6(3) . . ?
C20 C25 C26 123.4(3) . . ?
C24 C25 C26 119.0(3) . . ?
C1 C26 C27 109.9(3) . . ?
C1 C26 C28 108.4(3) . . ?
C27 C26 C28 108.5(3) . . ?
C1 C26 C25 110.6(3) . . ?
C27 C26 C25 109.5(3) . . ?
C28 C26 C25 109.8(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Cl1 C29 Cl2 114.4(2) . . ?
Cl1 C29 H29A 108.7 . . ?
Cl2 C29 H29A 108.7 . . ?
Cl1 C29 H29B 108.7 . . ?
Cl2 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
C9 N1 C8 125.0(3) . . ?
C9 N1 C11 117.4(3) . . ?
C8 N1 C11 117.6(3) . . ?
C10 N2 C9 121.3(3) . . ?
C10 N2 C12 121.2(2) . . ?
C9 N2 C12 117.5(3) . . ?
C6 O1 C1 117.2(3) . . ?
C10 O2 C5 118.8(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C19 -177.3(4) . . . . ?
C26 C1 C2 C19 27.5(9) . . . . ?
O1 C1 C2 C3 -26.3(8) . . . . ?
C26 C1 C2 C3 178.5(4) . . . . ?
C1 C2 C3 C7 79.3(6) . . . . ?
C19 C2 C3 C7 -127.1(4) . . . . ?
C1 C2 C3 C4 -45.3(6) . . . . ?
C19 C2 C3 C4 108.4(4) . . . . ?
C7 C3 C4 C5 -47.4(3) . . . . ?
C2 C3 C4 C5 79.7(4) . . . . ?
C3 C4 C5 O2 56.4(3) . . . . ?
C3 C4 C5 C13 172.7(2) . . . . ?
C3 C4 C5 C6 -63.9(3) . . . . ?
O2 C5 C6 O1 -66.4(3) . . . . ?
C13 C5 C6 O1 -179.8(2) . . . . ?
C4 C5 C6 O1 54.6(4) . . . . ?
C4 C3 C7 C10 17.6(4) . . . . ?
C2 C3 C7 C10 -110.8(3) . . . . ?
C4 C3 C7 C8 -159.3(3) . . . . ?
C2 C3 C7 C8 72.3(4) . . . . ?
C10 C7 C8 O3 -179.3(3) . . . . ?
C3 C7 C8 O3 -2.2(5) . . . . ?
C10 C7 C8 N1 1.9(4) . . . . ?
C3 C7 C8 N1 178.9(3) . . . . ?
C8 C7 C10 O2 -179.0(3) . . . . ?
C3 C7 C10 O2 4.0(5) . . . . ?
C8 C7 C10 N2 3.0(4) . . . . ?
C3 C7 C10 N2 -174.0(3) . . . . ?
O2 C5 C13 C14 0.4(4) . . . . ?
C4 C5 C13 C14 -117.9(3) . . . . ?
C6 C5 C13 C14 115.3(3) . . . . ?
O2 C5 C13 C18 -179.5(3) . . . . ?
C4 C5 C13 C18 62.1(4) . . . . ?
C6 C5 C13 C18 -64.6(3) . . . . ?
C18 C13 C14 C15 -0.1(5) . . . . ?
C5 C13 C14 C15 179.9(3) . . . . ?
C13 C14 C15 C16 0.7(5) . . . . ?
C14 C15 C16 C17 -0.6(6) . . . . ?
C15 C16 C17 C18 0.1(6) . . . . ?
C16 C17 C18 C13 0.5(6) . . . . ?
C14 C13 C18 C17 -0.5(5) . . . . ?
C5 C13 C18 C17 179.5(3) . . . . ?
C1 C2 C19 C20 -19.2(7) . . . . ?
C3 C2 C19 C20 -171.8(3) . . . . ?
C2 C19 C20 C25 6.5(5) . . . . ?
C2 C19 C20 C21 -175.1(4) . . . . ?
C25 C20 C21 C22 0.8(5) . . . . ?
C19 C20 C21 C22 -177.7(3) . . . . ?
C20 C21 C22 C23 -1.3(5) . . . . ?
C21 C22 C23 C24 -0.1(6) . . . . ?
C22 C23 C24 C25 1.9(6) . . . . ?
C21 C20 C25 C24 0.9(5) . . . . ?
C19 C20 C25 C24 179.4(3) . . . . ?
C21 C20 C25 C26 180.0(3) . . . . ?
C19 C20 C25 C26 -1.6(5) . . . . ?
C23 C24 C25 C20 -2.3(6) . . . . ?
C23 C24 C25 C26 178.6(4) . . . . ?
C2 C1 C26 C27 101.4(6) . . . . ?
O1 C1 C26 C27 -55.3(5) . . . . ?
C2 C1 C26 C28 -140.1(6) . . . . ?
O1 C1 C26 C28 63.2(5) . . . . ?
C2 C1 C26 C25 -19.7(7) . . . . ?
O1 C1 C26 C25 -176.4(3) . . . . ?
C20 C25 C26 C1 7.0(5) . . . . ?
C24 C25 C26 C1 -174.1(4) . . . . ?
C20 C25 C26 C27 -114.3(4) . . . . ?
C24 C25 C26 C27 64.7(4) . . . . ?
C20 C25 C26 C28 126.6(4) . . . . ?
C24 C25 C26 C28 -54.4(5) . . . . ?
O4 C9 N1 C8 -175.1(3) . . . . ?
N2 C9 N1 C8 4.8(4) . . . . ?
O4 C9 N1 C11 6.4(5) . . . . ?
N2 C9 N1 C11 -173.6(3) . . . . ?
O3 C8 N1 C9 175.1(3) . . . . ?
C7 C8 N1 C9 -6.0(5) . . . . ?
O3 C8 N1 C11 -6.5(5) . . . . ?
C7 C8 N1 C11 172.4(3) . . . . ?
O2 C10 N2 C9 177.5(3) . . . . ?
C7 C10 N2 C9 -4.3(4) . . . . ?
O2 C10 N2 C12 -3.3(4) . . . . ?
C7 C10 N2 C12 174.9(3) . . . . ?
O4 C9 N2 C10 -179.6(3) . . . . ?
N1 C9 N2 C10 0.4(4) . . . . ?
O4 C9 N2 C12 1.1(4) . . . . ?
N1 C9 N2 C12 -178.9(3) . . . . ?
C5 C6 O1 C1 -76.6(4) . . . . ?
C2 C1 O1 C6 82.8(6) . . . . ?
C26 C1 O1 C6 -119.6(4) . . . . ?
C7 C10 O2 C5 5.0(4) . . . . ?
N2 C10 O2 C5 -176.8(2) . . . . ?
C13 C5 O2 C10 -154.3(2) . . . . ?
C4 C5 O2 C10 -33.9(3) . . . . ?
C6 C5 O2 C10 90.4(3) . . . . ?

_refine_diff_density_max         0.602
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.062



