# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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. 
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data_d18163_a
_database_code_depnum_ccdc_archive 'CCDC 2179947'
loop_
_audit_author_name
_audit_author_address
'Jingli Zhang'
;Wuhan University of Technology
China
;
_audit_update_record             
;
2022-06-17 deposited with the CCDC.	2023-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H28 Cl N O2'
_chemical_formula_sum            'C30 H28 Cl N O2'
_chemical_formula_weight         469.98

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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/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'
'-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                   24.9121(14)
_cell_length_b                   12.9260(8)
_cell_length_c                   15.4180(8)
_cell_angle_alpha                90
_cell_angle_beta                 105.923(2)
_cell_angle_gamma                90
_cell_volume                     4774.3(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9923
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      27.27

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_F_000             1984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.189
_shelx_estimated_absorpt_T_min   0.947
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6962
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube with Bruker Triumph monochromator'
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45414
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.700
_diffrn_reflns_theta_max         27.560
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5513
_reflns_number_gt                3853
_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       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       APEX2
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0426P)²+4.9981P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5513
_refine_ls_number_parameters     317
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.1071
_refine_ls_wR_factor_gt          0.0897
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_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 0.47886(2) 0.87047(4) 0.46673(3) 0.03598(13) Uani 1 1 d . . . . .
O1 O 0.66620(5) 0.92090(9) 0.17043(8) 0.0297(3) Uani 1 1 d . . . . .
O2 O 0.64440(6) 0.46657(10) 0.40541(9) 0.0410(4) Uani 1 1 d . . . . .
N1 N 0.60702(6) 0.94592(11) 0.25928(9) 0.0245(3) Uani 1 1 d . . . . .
C1 C 0.64522(7) 0.77781(12) 0.26137(11) 0.0210(3) Uani 1 1 d . . . . .
C2 C 0.70372(7) 0.75239(13) 0.31909(11) 0.0214(3) Uani 1 1 d . . . . .
C3 C 0.73832(7) 0.82956(14) 0.36749(11) 0.0254(4) Uani 1 1 d . . . . .
H3A H 0.725794 0.899287 0.361847 0.031 Uiso 1 1 calc R U . . .
C4 C 0.79074(7) 0.80644(15) 0.42377(12) 0.0290(4) Uani 1 1 d . . . . .
H4A H 0.813693 0.859477 0.457352 0.035 Uiso 1 1 calc R U . . .
C5 C 0.80906(8) 0.70497(15) 0.43023(12) 0.0304(4) Uani 1 1 d . . . . .
H5A H 0.845159 0.688303 0.467561 0.036 Uiso 1 1 calc R U . . .
C6 C 0.77500(7) 0.62746(14) 0.38249(11) 0.0271(4) Uani 1 1 d . . . . .
H6A H 0.788259 0.558193 0.387921 0.032 Uiso 1 1 calc R U . . .
C7 C 0.72155(7) 0.64861(13) 0.32647(10) 0.0216(3) Uani 1 1 d . . . . .
C8 C 0.68509(7) 0.56634(12) 0.27420(11) 0.0223(3) Uani 1 1 d . . . . .
C9 C 0.64135(7) 0.59210(13) 0.20458(11) 0.0229(4) Uani 1 1 d . . . . .
C10 C 0.62834(7) 0.70376(13) 0.18037(11) 0.0242(4) Uani 1 1 d . . . . .
H10A H 0.587750 0.710759 0.151856 0.029 Uiso 1 1 calc R U . . .
H10B H 0.647935 0.724683 0.135311 0.029 Uiso 1 1 calc R U . . .
C11 C 0.64225(7) 0.88888(13) 0.22407(11) 0.0238(4) Uani 1 1 d . . . . .
C12 C 0.58371(7) 0.88457(13) 0.31478(11) 0.0227(4) Uani 1 1 d . . . . .
C13 C 0.54622(7) 0.91427(13) 0.36172(11) 0.0257(4) Uani 1 1 d . . . . .
H13A H 0.533429 0.983608 0.360810 0.031 Uiso 1 1 calc R U . . .
C14 C 0.52825(7) 0.83751(14) 0.41024(11) 0.0258(4) Uani 1 1 d . . . . .
C15 C 0.54752(7) 0.73681(14) 0.41453(11) 0.0256(4) Uani 1 1 d . . . . .
H15A H 0.534534 0.686684 0.449078 0.031 Uiso 1 1 calc R U . . .
C16 C 0.58617(7) 0.70901(13) 0.36787(11) 0.0237(4) Uani 1 1 d . . . . .
H16A H 0.599938 0.640194 0.370738 0.028 Uiso 1 1 calc R U . . .
C17 C 0.60404(7) 0.78318(13) 0.31750(11) 0.0215(3) Uani 1 1 d . . . . .
C18 C 0.59296(8) 1.05328(13) 0.23411(13) 0.0307(4) Uani 1 1 d . . . . .
H18A H 0.620484 1.082082 0.205958 0.046 Uiso 1 1 calc R U . . .
H18B H 0.593190 1.093458 0.288114 0.046 Uiso 1 1 calc R U . . .
H18C H 0.555755 1.056490 0.191333 0.046 Uiso 1 1 calc R U . . .
C19 C 0.69882(8) 0.45461(14) 0.29968(12) 0.0256(4) Uani 1 1 d . . . . .
H19A H 0.7388(9) 0.4433(16) 0.3231(14) 0.041(6) Uiso 1 1 d . . . . .
H19B H 0.6874(8) 0.4084(15) 0.2492(13) 0.032(5) Uiso 1 1 d . . . . .
C20 C 0.67178(7) 0.41211(13) 0.36917(11) 0.0244(4) Uani 1 1 d . . . . .
C21 C 0.67951(7) 0.29924(13) 0.39145(11) 0.0224(4) Uani 1 1 d . . . . .
C22 C 0.64694(8) 0.25396(14) 0.44161(11) 0.0274(4) Uani 1 1 d . . . . .
H22A H 0.619607 0.294058 0.458867 0.033 Uiso 1 1 calc R U . . .
C23 C 0.65421(8) 0.15074(14) 0.46643(12) 0.0315(4) Uani 1 1 d . . . . .
H23A H 0.631702 0.120109 0.500203 0.038 Uiso 1 1 calc R U . . .
C24 C 0.69434(8) 0.09226(14) 0.44194(12) 0.0298(4) Uani 1 1 d . . . . .
H24A H 0.699791 0.021882 0.459963 0.036 Uiso 1 1 calc R U . . .
C25 C 0.72645(8) 0.13598(14) 0.39138(13) 0.0317(4) Uani 1 1 d . . . . .
H25A H 0.753687 0.095578 0.374152 0.038 Uiso 1 1 calc R U . . .
C26 C 0.71881(7) 0.23921(14) 0.36581(12) 0.0281(4) Uani 1 1 d . . . . .
H26A H 0.740637 0.268972 0.330503 0.034 Uiso 1 1 calc R U . . .
C27 C 0.60187(7) 0.51562(14) 0.14544(12) 0.0279(4) Uani 1 1 d . . . . .
H27A H 0.621198 0.448496 0.146627 0.034 Uiso 1 1 calc R U . . .
H27B H 0.591215 0.541073 0.082459 0.034 Uiso 1 1 calc R U . . .
C28 C 0.54909(7) 0.49944(14) 0.17644(12) 0.0283(4) Uani 1 1 d . . . . .
H28A H 0.560046 0.487016 0.242331 0.034 Uiso 1 1 calc R U . . .
H28B H 0.526479 0.563521 0.164822 0.034 Uiso 1 1 calc R U . . .
C29 C 0.51317(8) 0.40903(15) 0.12937(13) 0.0356(4) Uani 1 1 d . . . . .
H29A H 0.476382 0.412231 0.142203 0.043 Uiso 1 1 calc R U . . .
H29B H 0.506822 0.415939 0.063377 0.043 Uiso 1 1 calc R U . . .
C30 C 0.53984(10) 0.30429(16) 0.15947(16) 0.0507(6) Uani 1 1 d . . . . .
H30A H 0.513404 0.249109 0.133132 0.076 Uiso 1 1 calc R U . . .
H30B H 0.549620 0.299695 0.225400 0.076 Uiso 1 1 calc R U . . .
H30C H 0.573638 0.296669 0.139225 0.076 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 C14 1.7440(18) . ?
O1 C11 1.217(2) . ?
O2 C20 1.218(2) . ?
N1 C11 1.367(2) . ?
N1 C12 1.404(2) . ?
N1 C18 1.458(2) . ?
C1 C17 1.514(2) . ?
C1 C2 1.521(2) . ?
C1 C10 1.538(2) . ?
C1 C11 1.541(2) . ?
C2 C3 1.393(2) . ?
C2 C7 1.408(2) . ?
C3 C4 1.388(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.383(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.387(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.401(2) . ?
C6 H6A 0.9500 . ?
C7 C8 1.485(2) . ?
C8 C9 1.345(2) . ?
C8 C19 1.511(2) . ?
C9 C10 1.504(2) . ?
C9 C27 1.511(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C12 C13 1.384(2) . ?
C12 C17 1.402(2) . ?
C13 C14 1.389(2) . ?
C13 H13A 0.9500 . ?
C14 C15 1.383(2) . ?
C15 C16 1.398(2) . ?
C15 H15A 0.9500 . ?
C16 C17 1.382(2) . ?
C16 H16A 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.516(2) . ?
C19 H19A 0.97(2) . ?
C19 H19B 0.96(2) . ?
C20 C21 1.499(2) . ?
C21 C26 1.389(2) . ?
C21 C22 1.394(2) . ?
C22 C23 1.386(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.386(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.382(3) . ?
C24 H24A 0.9500 . ?
C25 C26 1.390(2) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 C28 1.532(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.529(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.523(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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
C11 N1 C12 110.81(14) . . ?
C11 N1 C18 122.76(14) . . ?
C12 N1 C18 126.21(15) . . ?
C17 C1 C2 111.48(13) . . ?
C17 C1 C10 114.55(13) . . ?
C2 C1 C10 110.21(14) . . ?
C17 C1 C11 101.53(13) . . ?
C2 C1 C11 111.10(13) . . ?
C10 C1 C11 107.61(13) . . ?
C3 C2 C7 120.24(16) . . ?
C3 C2 C1 120.76(15) . . ?
C7 C2 C1 118.92(15) . . ?
C4 C3 C2 121.23(16) . . ?
C4 C3 H3A 119.4 . . ?
C2 C3 H3A 119.4 . . ?
C5 C4 C3 118.97(17) . . ?
C5 C4 H4A 120.5 . . ?
C3 C4 H4A 120.5 . . ?
C4 C5 C6 120.34(17) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
C5 C6 C7 121.73(16) . . ?
C5 C6 H6A 119.1 . . ?
C7 C6 H6A 119.1 . . ?
C6 C7 C2 117.46(15) . . ?
C6 C7 C8 122.10(15) . . ?
C2 C7 C8 120.41(15) . . ?
C9 C8 C7 119.80(15) . . ?
C9 C8 C19 121.35(16) . . ?
C7 C8 C19 118.83(15) . . ?
C8 C9 C10 120.53(15) . . ?
C8 C9 C27 124.77(16) . . ?
C10 C9 C27 114.70(14) . . ?
C9 C10 C1 113.80(13) . . ?
C9 C10 H10A 108.8 . . ?
C1 C10 H10A 108.8 . . ?
C9 C10 H10B 108.8 . . ?
C1 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
O1 C11 N1 125.02(16) . . ?
O1 C11 C1 126.01(16) . . ?
N1 C11 C1 108.95(14) . . ?
C13 C12 C17 122.28(16) . . ?
C13 C12 N1 127.85(16) . . ?
C17 C12 N1 109.87(15) . . ?
C12 C13 C14 116.56(16) . . ?
C12 C13 H13A 121.7 . . ?
C14 C13 H13A 121.7 . . ?
C15 C14 C13 122.65(16) . . ?
C15 C14 Cl1 119.29(14) . . ?
C13 C14 Cl1 118.06(14) . . ?
C14 C15 C16 119.76(16) . . ?
C14 C15 H15A 120.1 . . ?
C16 C15 H15A 120.1 . . ?
C17 C16 C15 118.98(16) . . ?
C17 C16 H16A 120.5 . . ?
C15 C16 H16A 120.5 . . ?
C16 C17 C12 119.73(16) . . ?
C16 C17 C1 131.49(15) . . ?
C12 C17 C1 108.76(14) . . ?
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 . . ?
C8 C19 C20 114.66(14) . . ?
C8 C19 H19A 112.0(12) . . ?
C20 C19 H19A 107.0(12) . . ?
C8 C19 H19B 112.8(11) . . ?
C20 C19 H19B 104.9(11) . . ?
H19A C19 H19B 104.6(17) . . ?
O2 C20 C21 120.70(15) . . ?
O2 C20 C19 121.89(16) . . ?
C21 C20 C19 117.41(14) . . ?
C26 C21 C22 119.10(16) . . ?
C26 C21 C20 122.33(15) . . ?
C22 C21 C20 118.55(15) . . ?
C23 C22 C21 120.36(16) . . ?
C23 C22 H22A 119.8 . . ?
C21 C22 H22A 119.8 . . ?
C24 C23 C22 119.95(17) . . ?
C24 C23 H23A 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C25 C24 C23 120.21(17) . . ?
C25 C24 H24A 119.9 . . ?
C23 C24 H24A 119.9 . . ?
C24 C25 C26 119.82(17) . . ?
C24 C25 H25A 120.1 . . ?
C26 C25 H25A 120.1 . . ?
C21 C26 C25 120.54(16) . . ?
C21 C26 H26A 119.7 . . ?
C25 C26 H26A 119.7 . . ?
C9 C27 C28 111.92(14) . . ?
C9 C27 H27A 109.2 . . ?
C28 C27 H27A 109.2 . . ?
C9 C27 H27B 109.2 . . ?
C28 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C29 C28 C27 113.39(15) . . ?
C29 C28 H28A 108.9 . . ?
C27 C28 H28A 108.9 . . ?
C29 C28 H28B 108.9 . . ?
C27 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
C30 C29 C28 112.66(16) . . ?
C30 C29 H29A 109.1 . . ?
C28 C29 H29A 109.1 . . ?
C30 C29 H29B 109.1 . . ?
C28 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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
C17 C1 C2 C3 -82.12(18) . . . . ?
C10 C1 C2 C3 149.52(15) . . . . ?
C11 C1 C2 C3 30.3(2) . . . . ?
C17 C1 C2 C7 94.83(17) . . . . ?
C10 C1 C2 C7 -33.53(19) . . . . ?
C11 C1 C2 C7 -152.71(14) . . . . ?
C7 C2 C3 C4 -0.1(2) . . . . ?
C1 C2 C3 C4 176.85(15) . . . . ?
C2 C3 C4 C5 1.2(3) . . . . ?
C3 C4 C5 C6 -1.3(3) . . . . ?
C4 C5 C6 C7 0.2(3) . . . . ?
C5 C6 C7 C2 1.0(2) . . . . ?
C5 C6 C7 C8 179.19(16) . . . . ?
C3 C2 C7 C6 -1.0(2) . . . . ?
C1 C2 C7 C6 -177.98(14) . . . . ?
C3 C2 C7 C8 -179.28(15) . . . . ?
C1 C2 C7 C8 3.8(2) . . . . ?
C6 C7 C8 C9 -162.54(16) . . . . ?
C2 C7 C8 C9 15.6(2) . . . . ?
C6 C7 C8 C19 16.3(2) . . . . ?
C2 C7 C8 C19 -165.51(15) . . . . ?
C7 C8 C9 C10 -1.3(2) . . . . ?
C19 C8 C9 C10 179.92(15) . . . . ?
C7 C8 C9 C27 178.93(15) . . . . ?
C19 C8 C9 C27 0.1(3) . . . . ?
C8 C9 C10 C1 -30.3(2) . . . . ?
C27 C9 C10 C1 149.51(14) . . . . ?
C17 C1 C10 C9 -80.88(18) . . . . ?
C2 C1 C10 C9 45.78(19) . . . . ?
C11 C1 C10 C9 167.07(14) . . . . ?
C12 N1 C11 O1 176.42(15) . . . . ?
C18 N1 C11 O1 1.5(3) . . . . ?
C12 N1 C11 C1 -2.11(18) . . . . ?
C18 N1 C11 C1 -176.99(14) . . . . ?
C17 C1 C11 O1 -175.64(16) . . . . ?
C2 C1 C11 O1 65.7(2) . . . . ?
C10 C1 C11 O1 -55.0(2) . . . . ?
C17 C1 C11 N1 2.87(16) . . . . ?
C2 C1 C11 N1 -115.77(15) . . . . ?
C10 C1 C11 N1 123.50(15) . . . . ?
C11 N1 C12 C13 -179.70(16) . . . . ?
C18 N1 C12 C13 -5.0(3) . . . . ?
C11 N1 C12 C17 0.33(19) . . . . ?
C18 N1 C12 C17 175.00(15) . . . . ?
C17 C12 C13 C14 -1.7(2) . . . . ?
N1 C12 C13 C14 178.29(15) . . . . ?
C12 C13 C14 C15 1.9(2) . . . . ?
C12 C13 C14 Cl1 -177.49(12) . . . . ?
C13 C14 C15 C16 -0.8(3) . . . . ?
Cl1 C14 C15 C16 178.58(12) . . . . ?
C14 C15 C16 C17 -0.5(2) . . . . ?
C15 C16 C17 C12 0.6(2) . . . . ?
C15 C16 C17 C1 179.23(16) . . . . ?
C13 C12 C17 C16 0.5(2) . . . . ?
N1 C12 C17 C16 -179.50(14) . . . . ?
C13 C12 C17 C1 -178.35(15) . . . . ?
N1 C12 C17 C1 1.62(18) . . . . ?
C2 C1 C17 C16 -63.0(2) . . . . ?
C10 C1 C17 C16 63.0(2) . . . . ?
C11 C1 C17 C16 178.64(17) . . . . ?
C2 C1 C17 C12 115.71(15) . . . . ?
C10 C1 C17 C12 -118.28(15) . . . . ?
C11 C1 C17 C12 -2.65(17) . . . . ?
C9 C8 C19 C20 -91.2(2) . . . . ?
C7 C8 C19 C20 89.93(19) . . . . ?
C8 C19 C20 O2 -4.7(3) . . . . ?
C8 C19 C20 C21 174.71(15) . . . . ?
O2 C20 C21 C26 -167.04(18) . . . . ?
C19 C20 C21 C26 13.5(2) . . . . ?
O2 C20 C21 C22 11.3(2) . . . . ?
C19 C20 C21 C22 -168.10(15) . . . . ?
C26 C21 C22 C23 0.8(3) . . . . ?
C20 C21 C22 C23 -177.65(16) . . . . ?
C21 C22 C23 C24 0.5(3) . . . . ?
C22 C23 C24 C25 -1.2(3) . . . . ?
C23 C24 C25 C26 0.6(3) . . . . ?
C22 C21 C26 C25 -1.4(3) . . . . ?
C20 C21 C26 C25 177.01(16) . . . . ?
C24 C25 C26 C21 0.7(3) . . . . ?
C8 C9 C27 C28 96.1(2) . . . . ?
C10 C9 C27 C28 -83.70(18) . . . . ?
C9 C27 C28 C29 -169.65(15) . . . . ?
C27 C28 C29 C30 70.9(2) . . . . ?

_refine_diff_density_max         0.290
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.048



####################################################################### 
# 
# 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_t
_database_code_depnum_ccdc_archive 'CCDC 2179949'
loop_
_audit_author_name
_audit_author_address
'Jingli Zhang'
;Wuhan University of Technology
China
;
_audit_update_record             
;
2022-06-17 deposited with the CCDC.	2023-11-22 downloaded from the CCDC.
;
_audit_creation_date             2021-12-16
_audit_creation_method           
; 
Olex2 1.3 
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408) 
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H29 N O2'
_chemical_formula_sum            'C30 H29 N O2'
_chemical_formula_weight         435.54
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   10.1015(8)
_cell_length_b                   12.1620(11)
_cell_length_c                   19.767(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.612(3)
_cell_angle_gamma                90
_cell_volume                     2428.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    294(1)
_cell_measurement_theta_max      59.20
_cell_measurement_theta_min      3.16
_shelx_estimated_absorpt_T_max   0.930
_shelx_estimated_absorpt_T_min   0.898
_exptl_absorpt_coefficient_mu    0.367
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.5761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker,2016/2)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0808
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            26848
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         59.615
_diffrn_reflns_theta_min         3.712
_diffrn_ambient_temperature      294(1)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker Photon III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.2497215
_diffrn_source_voltage           69.95
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4027
_reflns_number_total             5312
_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XM  (Sheldrick, 2008)'
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.167
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.024(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         5312
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0541
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0874P)²+0.1470P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1528
_refine_ls_wR_factor_ref         0.1641
_refine_special_details          ?
_olex2_refinement_description    
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups, All C(H,H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups 
2.a Secondary CH2 refined with riding coordinates: 
 C11(H11A,H11B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B) 
2.b Aromatic/amide H refined with riding coordinates: 
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C16(H16), C17(H17), C18(H18), 
 C19(H19), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26) 
2.c Idealised Me refined as rotating group: 
 C20(H20A,H20B,H20C), C30(H30A,H30B,H30C) 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.69244(13) 0.84891(11) 0.52280(7) 0.0542(3) Uani 1 1 d . . . . .
C2 C 0.81760(16) 0.85161(15) 0.55290(8) 0.0702(4) Uani 1 1 d . . . . .
H2 H 0.888875 0.818635 0.531487 0.084 Uiso 1 1 calc R U . . .
C3 C 0.83612(18) 0.90329(18) 0.61465(9) 0.0817(5) Uani 1 1 d . . . . .
H3 H 0.919914 0.904593 0.634588 0.098 Uiso 1 1 calc R U . . .
C4 C 0.73202(19) 0.95262(15) 0.64674(8) 0.0737(4) Uani 1 1 d . . . . .
H4 H 0.745160 0.987010 0.688294 0.088 Uiso 1 1 calc R U . . .
C5 C 0.60834(18) 0.95101(14) 0.61724(8) 0.0707(4) Uani 1 1 d . . . . .
H5 H 0.537678 0.984727 0.638746 0.085 Uiso 1 1 calc R U . . .
C6 C 0.58869(15) 0.89962(13) 0.55593(8) 0.0634(4) Uani 1 1 d . . . . .
H6 H 0.504512 0.898902 0.536413 0.076 Uiso 1 1 calc R U . . .
C7 C 0.66923(13) 0.79504(11) 0.45790(7) 0.0541(3) Uani 1 1 d . . . . .
C8 C 0.56340(14) 0.79053(12) 0.41510(7) 0.0563(3) Uani 1 1 d . . . . .
H8 H 0.479914 0.819857 0.422883 0.068 Uiso 1 1 calc R U . . .
C9 C 0.60338(13) 0.73284(11) 0.35620(7) 0.0542(3) Uani 1 1 d . . . . .
C10 C 0.73120(14) 0.70344(12) 0.36666(7) 0.0573(3) Uani 1 1 d . . . . .
C11 C 0.52353(14) 0.71720(11) 0.29235(7) 0.0570(3) Uani 1 1 d . . . . .
H11A H 0.582665 0.693723 0.256808 0.068 Uiso 1 1 calc R U . . .
H11B H 0.486816 0.787747 0.279025 0.068 Uiso 1 1 calc R U . . .
C12 C 0.40873(13) 0.63304(11) 0.29711(7) 0.0517(3) Uani 1 1 d . . . . .
C13 C 0.46741(14) 0.52408(11) 0.32277(7) 0.0569(3) Uani 1 1 d . . . . .
C14 C 0.31439(15) 0.57873(14) 0.40063(7) 0.0652(4) Uani 1 1 d . . . . .
C15 C 0.31076(13) 0.66027(12) 0.35223(7) 0.0577(3) Uani 1 1 d . . . . .
C16 C 0.22521(17) 0.74722(16) 0.35891(9) 0.0755(5) Uani 1 1 d . . . . .
H16 H 0.221916 0.802490 0.326419 0.091 Uiso 1 1 calc R U . . .
C17 C 0.14310(19) 0.7513(2) 0.41537(12) 0.0977(7) Uani 1 1 d . . . . .
H17 H 0.085109 0.809951 0.420877 0.117 Uiso 1 1 calc R U . . .
C18 C 0.1482(2) 0.6688(3) 0.46261(12) 0.1046(8) Uani 1 1 d . . . . .
H18 H 0.092469 0.672154 0.499711 0.126 Uiso 1 1 calc R U . . .
C19 C 0.2334(2) 0.5812(2) 0.45661(9) 0.0927(6) Uani 1 1 d . . . . .
H19 H 0.236481 0.525691 0.488966 0.111 Uiso 1 1 calc R U . . .
C20 C 0.4375(3) 0.39968(18) 0.42053(11) 0.1052(7) Uani 1 1 d . . . . .
H20A H 0.366187 0.348294 0.414609 0.158 Uiso 1 1 calc R U . . .
H20B H 0.447340 0.417295 0.467661 0.158 Uiso 1 1 calc R U . . .
H20C H 0.518104 0.367649 0.404415 0.158 Uiso 1 1 calc R U . . .
C21 C 0.33840(12) 0.61670(11) 0.22885(6) 0.0527(3) Uani 1 1 d . . . . .
C22 C 0.32496(16) 0.70252(14) 0.18298(8) 0.0683(4) Uani 1 1 d . . . . .
H22 H 0.358530 0.771576 0.193839 0.082 Uiso 1 1 calc R U . . .
C23 C 0.26228(18) 0.68630(17) 0.12143(9) 0.0807(5) Uani 1 1 d . . . . .
H23 H 0.255005 0.744421 0.091046 0.097 Uiso 1 1 calc R U . . .
C24 C 0.21056(17) 0.58566(18) 0.10445(9) 0.0795(5) Uani 1 1 d . . . . .
H24 H 0.169399 0.575130 0.062640 0.095 Uiso 1 1 calc R U . . .
C25 C 0.22029(16) 0.50042(16) 0.15002(9) 0.0753(5) Uani 1 1 d . . . . .
H25 H 0.183744 0.432300 0.139420 0.090 Uiso 1 1 calc R U . . .
C26 C 0.28424(14) 0.51570(13) 0.21154(8) 0.0629(4) Uani 1 1 d . . . . .
H26 H 0.291005 0.457293 0.241745 0.076 Uiso 1 1 calc R U . . .
C27 C 0.83229(15) 0.64589(15) 0.32597(8) 0.0663(4) Uani 1 1 d . . . . .
H27A H 0.909759 0.692711 0.323038 0.080 Uiso 1 1 calc R U . . .
H27B H 0.797517 0.636216 0.280425 0.080 Uiso 1 1 calc R U . . .
C28 C 0.87532(17) 0.53484(15) 0.35273(9) 0.0739(4) Uani 1 1 d . . . . .
H28A H 0.799629 0.485766 0.353157 0.089 Uiso 1 1 calc R U . . .
H28B H 0.907053 0.542994 0.398945 0.089 Uiso 1 1 calc R U . . .
C29 C 0.9837(2) 0.48425(18) 0.31033(11) 0.0891(6) Uani 1 1 d . . . . .
H29A H 0.950181 0.474427 0.264557 0.107 Uiso 1 1 calc R U . . .
H29B H 1.057201 0.535394 0.308411 0.107 Uiso 1 1 calc R U . . .
C30 C 1.0342(3) 0.3758(2) 0.33584(16) 0.1229(9) Uani 1 1 d . . . . .
H30A H 1.071114 0.385005 0.380426 0.184 Uiso 1 1 calc R U . . .
H30B H 1.101237 0.348876 0.306034 0.184 Uiso 1 1 calc R U . . .
H30C H 0.962508 0.324030 0.337379 0.184 Uiso 1 1 calc R U . . .
N1 N 0.40872(14) 0.49888(11) 0.38272(6) 0.0682(4) Uani 1 1 d . . . . .
O1 O 0.77363(9) 0.74064(9) 0.42916(5) 0.0586(3) Uani 1 1 d . . . . .
O2 O 0.55246(11) 0.46951(9) 0.29523(6) 0.0708(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 C2 1.392(2) . ?
C1 C6 1.387(2) . ?
C1 C7 1.457(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.384(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.372(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.373(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.376(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.3574(19) . ?
C7 O1 1.3731(16) . ?
C8 H8 0.9300 . ?
C8 C9 1.422(2) . ?
C9 C10 1.353(2) . ?
C9 C11 1.5027(19) . ?
C10 C27 1.482(2) . ?
C10 O1 1.3798(16) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.5504(18) . ?
C12 C13 1.5357(18) . ?
C12 C15 1.516(2) . ?
C12 C21 1.5311(18) . ?
C13 N1 1.3654(19) . ?
C13 O2 1.2186(17) . ?
C14 C15 1.378(2) . ?
C14 C19 1.383(2) . ?
C14 N1 1.408(2) . ?
C15 C16 1.373(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.399(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.371(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.376(4) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 N1 1.447(2) . ?
C21 C22 1.388(2) . ?
C21 C26 1.3861(19) . ?
C22 H22 0.9300 . ?
C22 C23 1.380(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.371(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.376(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.383(2) . ?
C26 H26 0.9300 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.513(2) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.516(2) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.500(3) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?

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 C7 121.59(13) . . ?
C6 C1 C2 118.38(14) . . ?
C6 C1 C7 120.03(13) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.09(15) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.62(16) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.72(15) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.17(15) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 H6 119.5 . . ?
C5 C6 C1 121.02(15) . . ?
C5 C6 H6 119.5 . . ?
C8 C7 C1 133.25(13) . . ?
C8 C7 O1 109.02(12) . . ?
O1 C7 C1 117.63(11) . . ?
C7 C8 H8 126.2 . . ?
C7 C8 C9 107.56(13) . . ?
C9 C8 H8 126.2 . . ?
C8 C9 C11 126.56(13) . . ?
C10 C9 C8 106.51(12) . . ?
C10 C9 C11 126.69(13) . . ?
C9 C10 C27 134.71(13) . . ?
C9 C10 O1 109.69(12) . . ?
O1 C10 C27 115.56(12) . . ?
C9 C11 H11A 108.4 . . ?
C9 C11 H11B 108.4 . . ?
C9 C11 C12 115.33(11) . . ?
H11A C11 H11B 107.5 . . ?
C12 C11 H11A 108.4 . . ?
C12 C11 H11B 108.4 . . ?
C13 C12 C11 107.66(10) . . ?
C15 C12 C11 113.18(11) . . ?
C15 C12 C13 101.75(11) . . ?
C15 C12 C21 111.18(11) . . ?
C21 C12 C11 111.87(11) . . ?
C21 C12 C13 110.67(11) . . ?
N1 C13 C12 108.10(12) . . ?
O2 C13 C12 126.44(13) . . ?
O2 C13 N1 125.46(13) . . ?
C15 C14 C19 121.89(18) . . ?
C15 C14 N1 109.55(13) . . ?
C19 C14 N1 128.56(17) . . ?
C14 C15 C12 109.20(13) . . ?
C16 C15 C12 130.81(15) . . ?
C16 C15 C14 119.97(15) . . ?
C15 C16 H16 120.5 . . ?
C15 C16 C17 118.9(2) . . ?
C17 C16 H16 120.5 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 119.9(2) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.1 . . ?
C17 C18 C19 121.80(19) . . ?
C19 C18 H18 119.1 . . ?
C14 C19 H19 121.3 . . ?
C18 C19 C14 117.5(2) . . ?
C18 C19 H19 121.3 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C20 H20A 109.5 . . ?
N1 C20 H20B 109.5 . . ?
N1 C20 H20C 109.5 . . ?
C22 C21 C12 121.28(12) . . ?
C26 C21 C12 120.71(12) . . ?
C26 C21 C22 118.00(13) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.61(16) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 120.90(17) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.20(15) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.24(16) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 H26 119.5 . . ?
C25 C26 C21 121.02(15) . . ?
C25 C26 H26 119.5 . . ?
C10 C27 H27A 108.4 . . ?
C10 C27 H27B 108.4 . . ?
C10 C27 C28 115.40(14) . . ?
H27A C27 H27B 107.5 . . ?
C28 C27 H27A 108.4 . . ?
C28 C27 H27B 108.4 . . ?
C27 C28 H28A 109.2 . . ?
C27 C28 H28B 109.2 . . ?
C27 C28 C29 112.05(16) . . ?
H28A C28 H28B 107.9 . . ?
C29 C28 H28A 109.2 . . ?
C29 C28 H28B 109.2 . . ?
C28 C29 H29A 108.6 . . ?
C28 C29 H29B 108.6 . . ?
H29A C29 H29B 107.6 . . ?
C30 C29 C28 114.60(19) . . ?
C30 C29 H29A 108.6 . . ?
C30 C29 H29B 108.6 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C13 N1 C14 111.38(12) . . ?
C13 N1 C20 123.27(16) . . ?
C14 N1 C20 125.29(16) . . ?
C7 O1 C10 107.21(10) . . ?

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 C2 C3 C4 -0.2(3) . . . . ?
C1 C7 C8 C9 174.92(14) . . . . ?
C1 C7 O1 C10 -175.86(12) . . . . ?
C2 C1 C6 C5 -0.3(2) . . . . ?
C2 C1 C7 C8 -171.88(16) . . . . ?
C2 C1 C7 O1 4.0(2) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C3 C4 C5 C6 0.4(3) . . . . ?
C4 C5 C6 C1 -0.1(2) . . . . ?
C6 C1 C2 C3 0.5(3) . . . . ?
C6 C1 C7 C8 7.8(2) . . . . ?
C6 C1 C7 O1 -176.31(12) . . . . ?
C7 C1 C2 C3 -179.87(16) . . . . ?
C7 C1 C6 C5 -179.98(14) . . . . ?
C7 C8 C9 C10 1.02(16) . . . . ?
C7 C8 C9 C11 -173.65(12) . . . . ?
C8 C7 O1 C10 1.00(15) . . . . ?
C8 C9 C10 C27 -177.78(17) . . . . ?
C8 C9 C10 O1 -0.42(16) . . . . ?
C8 C9 C11 C12 -74.19(17) . . . . ?
C9 C10 C27 C28 -113.66(19) . . . . ?
C9 C10 O1 C7 -0.34(15) . . . . ?
C9 C11 C12 C13 -54.52(15) . . . . ?
C9 C11 C12 C15 57.13(16) . . . . ?
C9 C11 C12 C21 -176.32(11) . . . . ?
C10 C9 C11 C12 112.18(16) . . . . ?
C10 C27 C28 C29 -177.07(14) . . . . ?
C11 C9 C10 C27 -3.1(3) . . . . ?
C11 C9 C10 O1 174.25(12) . . . . ?
C11 C12 C13 N1 118.96(13) . . . . ?
C11 C12 C13 O2 -60.37(17) . . . . ?
C11 C12 C15 C14 -115.47(13) . . . . ?
C11 C12 C15 C16 65.55(18) . . . . ?
C11 C12 C21 C22 -33.49(18) . . . . ?
C11 C12 C21 C26 147.56(13) . . . . ?
C12 C13 N1 C14 0.69(16) . . . . ?
C12 C13 N1 C20 178.20(16) . . . . ?
C12 C15 C16 C17 179.09(15) . . . . ?
C12 C21 C22 C23 179.47(15) . . . . ?
C12 C21 C26 C25 179.85(13) . . . . ?
C13 C12 C15 C14 -0.25(14) . . . . ?
C13 C12 C15 C16 -179.23(15) . . . . ?
C13 C12 C21 C22 -153.55(13) . . . . ?
C13 C12 C21 C26 27.50(17) . . . . ?
C14 C15 C16 C17 0.2(2) . . . . ?
C15 C12 C13 N1 -0.26(14) . . . . ?
C15 C12 C13 O2 -179.59(13) . . . . ?
C15 C12 C21 C22 94.14(16) . . . . ?
C15 C12 C21 C26 -84.82(16) . . . . ?
C15 C14 C19 C18 -0.1(3) . . . . ?
C15 C14 N1 C13 -0.87(17) . . . . ?
C15 C14 N1 C20 -178.32(17) . . . . ?
C15 C16 C17 C18 -0.6(3) . . . . ?
C16 C17 C18 C19 0.6(3) . . . . ?
C17 C18 C19 C14 -0.3(3) . . . . ?
C19 C14 C15 C12 -178.98(14) . . . . ?
C19 C14 C15 C16 0.1(2) . . . . ?
C19 C14 N1 C13 178.74(16) . . . . ?
C19 C14 N1 C20 1.3(3) . . . . ?
C21 C12 C13 N1 -118.49(13) . . . . ?
C21 C12 C13 O2 62.18(18) . . . . ?
C21 C12 C15 C14 117.61(12) . . . . ?
C21 C12 C15 C16 -61.37(19) . . . . ?
C21 C22 C23 C24 0.7(3) . . . . ?
C22 C21 C26 C25 0.9(2) . . . . ?
C22 C23 C24 C25 0.8(3) . . . . ?
C23 C24 C25 C26 -1.5(3) . . . . ?
C24 C25 C26 C21 0.7(2) . . . . ?
C26 C21 C22 C23 -1.6(2) . . . . ?
C27 C10 O1 C7 177.59(12) . . . . ?
C27 C28 C29 C30 177.83(19) . . . . ?
N1 C14 C15 C12 0.66(16) . . . . ?
N1 C14 C15 C16 179.77(13) . . . . ?
N1 C14 C19 C18 -179.68(17) . . . . ?
O1 C7 C8 C9 -1.25(15) . . . . ?
O1 C10 C27 C28 69.09(18) . . . . ?
O2 C13 N1 C14 -179.98(13) . . . . ?
O2 C13 N1 C20 -2.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
