# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_dhw202403215q_0m
_database_code_depnum_ccdc_archive 'CCDC 2361326'
loop_
_audit_author_name
_audit_author_address
'Xiaoyong Chang'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2024-06-07 deposited with the CCDC.	2025-05-22 downloaded from the CCDC.
;
_audit_creation_date             2024-03-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H24 Br N O2'
_chemical_formula_sum            'C26 H24 Br N O2'
_chemical_formula_weight         462.37
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   12.1999(2)
_cell_length_b                   8.1197(2)
_cell_length_c                   22.7110(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.9270(10)
_cell_angle_gamma                90
_cell_volume                     2183.61(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9858
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      72.70
_cell_measurement_theta_min      3.73
_shelx_estimated_absorpt_T_max   0.947
_shelx_estimated_absorpt_T_min   0.922
_exptl_absorpt_coefficient_mu    2.736
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6344
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0815 before and 0.0381 after correction.
The Ratio of minimum to maximum transmission is 0.8418.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_unetI/netI     0.0131
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            27244
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.697
_diffrn_reflns_theta_min         3.733
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4214
_reflns_number_total             4281
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0231
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0288P)²+1.5093P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0603
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C1(H1A), C4(H4), C16(H16), C17(H17), C3(H3), C20(H20), C19(H19),
 C26(H26), C23(H23), C22(H22), C25(H25), C24(H24)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C12(H12A,H12B,H12C)
;
_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
Br1 Br 0.03913(2) 0.01464(2) 0.23674(2) 0.02052(6) Uani 1 1 d . . . . .
O1 O 0.48897(8) 0.39446(13) 0.42763(4) 0.0163(2) Uani 1 1 d . . . . .
O2 O 0.05536(8) 0.36949(12) 0.44122(4) 0.0164(2) Uani 1 1 d . . . . .
N1 N 0.35137(9) 0.47130(14) 0.47286(5) 0.0116(2) Uani 1 1 d . . . . .
H1 H 0.3969 0.5469 0.4931 0.014 Uiso 1 1 calc R U . . .
C1 C 0.11190(11) 0.20204(16) 0.34454(6) 0.0136(3) Uani 1 1 d . . . . .
H1A H 0.0354 0.1948 0.3470 0.016 Uiso 1 1 calc R U . . .
C7 C 0.15367(11) 0.37040(16) 0.43887(6) 0.0118(3) Uani 1 1 d . . . . .
C5 C 0.30375(11) 0.29622(16) 0.38457(6) 0.0120(2) Uani 1 1 d . . . . .
C9 C 0.38881(11) 0.39006(16) 0.43020(6) 0.0119(2) Uani 1 1 d . . . . .
C6 C 0.19129(11) 0.28768(16) 0.38843(6) 0.0119(3) Uani 1 1 d . . . . .
C8 C 0.24412(11) 0.44970(17) 0.48982(6) 0.0116(3) Uani 1 1 d . . . . .
C15 C 0.26284(11) 0.32750(16) 0.54377(6) 0.0125(3) Uani 1 1 d . . . . .
C4 C 0.33705(11) 0.21878(17) 0.33683(6) 0.0150(3) Uani 1 1 d . . . . .
H4 H 0.4137 0.2239 0.3345 0.018 Uiso 1 1 calc R U . . .
C16 C 0.35753(11) 0.22570(17) 0.55752(6) 0.0139(3) Uani 1 1 d . . . . .
H16 H 0.4095 0.2277 0.5324 0.017 Uiso 1 1 calc R U . . .
C10 C 0.20403(11) 0.61774(16) 0.50927(6) 0.0129(3) Uani 1 1 d . . . . .
H10A H 0.2555 0.6477 0.5486 0.016 Uiso 1 1 calc R U . . .
H10B H 0.1284 0.6006 0.5170 0.016 Uiso 1 1 calc R U . . .
C2 C 0.14693(12) 0.12792(16) 0.29730(6) 0.0151(3) Uani 1 1 d . . . . .
C17 C 0.37702(11) 0.12127(17) 0.60741(6) 0.0147(3) Uani 1 1 d . . . . .
H17 H 0.4421 0.0529 0.6159 0.018 Uiso 1 1 calc R U . . .
C3 C 0.25872(12) 0.13448(17) 0.29291(6) 0.0165(3) Uani 1 1 d . . . . .
H3 H 0.2809 0.0819 0.2603 0.020 Uiso 1 1 calc R U . . .
C11 C 0.19583(11) 0.76890(17) 0.46677(6) 0.0146(3) Uani 1 1 d . . . . .
C18 C 0.30239(11) 0.11541(17) 0.64521(6) 0.0147(3) Uani 1 1 d . . . . .
C21 C 0.32717(13) 0.01206(17) 0.70084(6) 0.0160(3) Uani 1 1 d . . . . .
C20 C 0.18535(11) 0.31738(17) 0.58010(6) 0.0157(3) Uani 1 1 d . . . . .
H20 H 0.1186 0.3821 0.5705 0.019 Uiso 1 1 calc R U . . .
C19 C 0.20537(12) 0.21332(18) 0.63008(6) 0.0166(3) Uani 1 1 d . . . . .
H19 H 0.1521 0.2086 0.6544 0.020 Uiso 1 1 calc R U . . .
C26 C 0.24147(13) -0.07512(19) 0.71810(7) 0.0206(3) Uani 1 1 d . . . . .
H26 H 0.1668 -0.0721 0.6932 0.025 Uiso 1 1 calc R U . . .
C23 C 0.45925(13) -0.08510(19) 0.79167(7) 0.0210(3) Uani 1 1 d . . . . .
H23 H 0.5336 -0.0880 0.8169 0.025 Uiso 1 1 calc R U . . .
C14 C 0.13368(12) 0.72882(18) 0.40142(6) 0.0186(3) Uani 1 1 d . . . . .
H14A H 0.1763 0.6457 0.3849 0.028 Uiso 1 1 calc R U . . .
H14B H 0.1267 0.8290 0.3767 0.028 Uiso 1 1 calc R U . . .
H14C H 0.0583 0.6861 0.4008 0.028 Uiso 1 1 calc R U . . .
C22 C 0.43670(13) 0.00473(17) 0.73801(7) 0.0177(3) Uani 1 1 d . . . . .
H22 H 0.4962 0.0617 0.7264 0.021 Uiso 1 1 calc R U . . .
C13 C 0.12748(13) 0.89883(18) 0.49185(7) 0.0197(3) Uani 1 1 d . . . . .
H13A H 0.0521 0.8554 0.4908 0.030 Uiso 1 1 calc R U . . .
H13B H 0.1205 0.9987 0.4670 0.030 Uiso 1 1 calc R U . . .
H13C H 0.1662 0.9253 0.5338 0.030 Uiso 1 1 calc R U . . .
C25 C 0.26460(14) -0.16654(19) 0.77147(7) 0.0229(3) Uani 1 1 d . . . . .
H25 H 0.2058 -0.2263 0.7827 0.027 Uiso 1 1 calc R U . . .
C24 C 0.37265(13) -0.17074(19) 0.80825(7) 0.0221(3) Uani 1 1 d . . . . .
H24 H 0.3878 -0.2322 0.8449 0.026 Uiso 1 1 calc R U . . .
C12 C 0.31200(12) 0.84364(18) 0.46716(7) 0.0192(3) Uani 1 1 d . . . . .
H12A H 0.3548 0.8599 0.5092 0.029 Uiso 1 1 calc R U . . .
H12B H 0.3016 0.9499 0.4461 0.029 Uiso 1 1 calc R U . . .
H12C H 0.3535 0.7687 0.4465 0.029 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
Br1 C2 1.8966(13) . ?
O1 C9 1.2377(16) . ?
O2 C7 1.2133(16) . ?
N1 H1 0.8800 . ?
N1 C9 1.3400(17) . ?
N1 C8 1.4606(16) . ?
C1 H1A 0.9500 . ?
C1 C6 1.3966(19) . ?
C1 C2 1.3843(19) . ?
C7 C6 1.4925(18) . ?
C7 C8 1.5351(17) . ?
C5 C9 1.4879(18) . ?
C5 C6 1.3974(18) . ?
C5 C4 1.3957(19) . ?
C8 C15 1.5502(18) . ?
C8 C10 1.5492(18) . ?
C15 C16 1.3933(19) . ?
C15 C20 1.3989(18) . ?
C4 H4 0.9500 . ?
C4 C3 1.3849(19) . ?
C16 H16 0.9500 . ?
C16 C17 1.3892(19) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.5497(18) . ?
C2 C3 1.392(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.3945(19) . ?
C3 H3 0.9500 . ?
C11 C14 1.5305(19) . ?
C11 C13 1.5367(19) . ?
C11 C12 1.5397(19) . ?
C18 C21 1.4859(19) . ?
C18 C19 1.398(2) . ?
C21 C26 1.395(2) . ?
C21 C22 1.400(2) . ?
C20 H20 0.9500 . ?
C20 C19 1.3886(19) . ?
C19 H19 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.391(2) . ?
C23 H23 0.9500 . ?
C23 C22 1.390(2) . ?
C23 C24 1.390(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C22 H22 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C25 H25 0.9500 . ?
C25 C24 1.381(2) . ?
C24 H24 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 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
C9 N1 H1 116.0 . . ?
C9 N1 C8 127.91(11) . . ?
C8 N1 H1 116.0 . . ?
C6 C1 H1A 120.7 . . ?
C2 C1 H1A 120.7 . . ?
C2 C1 C6 118.63(12) . . ?
O2 C7 C6 121.39(12) . . ?
O2 C7 C8 120.55(12) . . ?
C6 C7 C8 117.98(11) . . ?
C6 C5 C9 120.83(12) . . ?
C4 C5 C9 119.15(12) . . ?
C4 C5 C6 120.01(12) . . ?
O1 C9 N1 122.15(12) . . ?
O1 C9 C5 120.85(12) . . ?
N1 C9 C5 116.98(11) . . ?
C1 C6 C7 118.91(12) . . ?
C1 C6 C5 120.18(12) . . ?
C5 C6 C7 120.92(12) . . ?
N1 C8 C7 112.26(10) . . ?
N1 C8 C15 108.32(10) . . ?
N1 C8 C10 109.50(11) . . ?
C7 C8 C15 105.64(10) . . ?
C7 C8 C10 111.43(10) . . ?
C10 C8 C15 109.56(10) . . ?
C16 C15 C8 120.89(11) . . ?
C16 C15 C20 118.32(12) . . ?
C20 C15 C8 120.79(12) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 C5 120.18(13) . . ?
C3 C4 H4 119.9 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 120.99(12) . . ?
C17 C16 H16 119.5 . . ?
C8 C10 H10A 107.4 . . ?
C8 C10 H10B 107.4 . . ?
C8 C10 C11 119.83(11) . . ?
H10A C10 H10B 106.9 . . ?
C11 C10 H10A 107.4 . . ?
C11 C10 H10B 107.4 . . ?
C1 C2 Br1 118.90(10) . . ?
C1 C2 C3 121.97(12) . . ?
C3 C2 Br1 119.13(10) . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 120.94(13) . . ?
C18 C17 H17 119.5 . . ?
C4 C3 C2 119.03(12) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C14 C11 C10 112.22(11) . . ?
C14 C11 C13 108.61(11) . . ?
C14 C11 C12 109.27(11) . . ?
C13 C11 C10 105.80(11) . . ?
C13 C11 C12 107.95(11) . . ?
C12 C11 C10 112.78(11) . . ?
C17 C18 C21 120.89(13) . . ?
C17 C18 C19 117.95(12) . . ?
C19 C18 C21 121.14(12) . . ?
C26 C21 C18 120.85(13) . . ?
C26 C21 C22 118.71(13) . . ?
C22 C21 C18 120.41(13) . . ?
C15 C20 H20 119.8 . . ?
C19 C20 C15 120.46(13) . . ?
C19 C20 H20 119.8 . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.26(13) . . ?
C20 C19 H19 119.4 . . ?
C21 C26 H26 119.8 . . ?
C25 C26 C21 120.48(14) . . ?
C25 C26 H26 119.8 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.80(14) . . ?
C24 C23 H23 120.1 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.66(14) . . ?
C23 C22 H22 119.7 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C26 C25 H25 119.9 . . ?
C24 C25 C26 120.28(14) . . ?
C24 C25 H25 119.9 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.06(13) . . ?
C25 C24 H24 120.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

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
Br1 C2 C3 C4 179.31(10) . . . . ?
O2 C7 C6 C1 -2.62(19) . . . . ?
O2 C7 C6 C5 176.89(12) . . . . ?
O2 C7 C8 N1 -167.28(12) . . . . ?
O2 C7 C8 C15 74.86(15) . . . . ?
O2 C7 C8 C10 -44.05(16) . . . . ?
N1 C8 C15 C16 -17.28(16) . . . . ?
N1 C8 C15 C20 162.34(12) . . . . ?
N1 C8 C10 C11 52.51(15) . . . . ?
C1 C2 C3 C4 -0.5(2) . . . . ?
C7 C8 C15 C16 103.19(13) . . . . ?
C7 C8 C15 C20 -77.19(15) . . . . ?
C7 C8 C10 C11 -72.28(15) . . . . ?
C5 C4 C3 C2 -0.2(2) . . . . ?
C9 N1 C8 C7 -22.26(18) . . . . ?
C9 N1 C8 C15 94.00(15) . . . . ?
C9 N1 C8 C10 -146.57(12) . . . . ?
C9 C5 C6 C1 178.64(12) . . . . ?
C9 C5 C6 C7 -0.86(19) . . . . ?
C9 C5 C4 C3 -178.26(12) . . . . ?
C6 C1 C2 Br1 -178.91(10) . . . . ?
C6 C1 C2 C3 0.9(2) . . . . ?
C6 C7 C8 N1 15.77(16) . . . . ?
C6 C7 C8 C15 -102.09(12) . . . . ?
C6 C7 C8 C10 139.00(11) . . . . ?
C6 C5 C9 O1 178.29(12) . . . . ?
C6 C5 C9 N1 -3.09(18) . . . . ?
C6 C5 C4 C3 0.5(2) . . . . ?
C8 N1 C9 O1 -165.27(12) . . . . ?
C8 N1 C9 C5 16.12(19) . . . . ?
C8 C7 C6 C1 174.30(12) . . . . ?
C8 C7 C6 C5 -6.19(18) . . . . ?
C8 C15 C16 C17 177.17(12) . . . . ?
C8 C15 C20 C19 -176.92(12) . . . . ?
C8 C10 C11 C14 48.20(16) . . . . ?
C8 C10 C11 C13 166.49(11) . . . . ?
C8 C10 C11 C12 -75.73(15) . . . . ?
C15 C8 C10 C11 171.18(11) . . . . ?
C15 C16 C17 C18 -0.1(2) . . . . ?
C15 C20 C19 C18 -0.5(2) . . . . ?
C4 C5 C9 O1 -2.94(19) . . . . ?
C4 C5 C9 N1 175.69(12) . . . . ?
C4 C5 C6 C1 -0.1(2) . . . . ?
C4 C5 C6 C7 -179.63(12) . . . . ?
C16 C15 C20 C19 2.7(2) . . . . ?
C16 C17 C18 C21 -175.89(13) . . . . ?
C16 C17 C18 C19 2.3(2) . . . . ?
C10 C8 C15 C16 -136.67(12) . . . . ?
C10 C8 C15 C20 42.95(16) . . . . ?
C2 C1 C6 C7 178.93(12) . . . . ?
C2 C1 C6 C5 -0.58(19) . . . . ?
C17 C18 C21 C26 -140.91(14) . . . . ?
C17 C18 C21 C22 41.2(2) . . . . ?
C17 C18 C19 C20 -2.0(2) . . . . ?
C18 C21 C26 C25 -177.52(14) . . . . ?
C18 C21 C22 C23 176.75(13) . . . . ?
C21 C18 C19 C20 176.14(13) . . . . ?
C21 C26 C25 C24 0.6(2) . . . . ?
C20 C15 C16 C17 -2.5(2) . . . . ?
C19 C18 C21 C26 41.0(2) . . . . ?
C19 C18 C21 C22 -136.97(15) . . . . ?
C26 C21 C22 C23 -1.2(2) . . . . ?
C26 C25 C24 C23 -0.8(2) . . . . ?
C22 C21 C26 C25 0.4(2) . . . . ?
C22 C23 C24 C25 0.0(2) . . . . ?
C24 C23 C22 C21 1.0(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_dhw512602_0m
_database_code_depnum_ccdc_archive 'CCDC 2361327'
loop_
_audit_author_name
_audit_author_address
'Xiaoyong Chang'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2024-06-07 deposited with the CCDC.	2025-05-22 downloaded from the CCDC.
;
_audit_creation_date             2024-01-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H25 N O2'
_chemical_formula_sum            'C26 H25 N O2'
_chemical_formula_weight         383.47
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.8148(7)
_cell_length_b                   17.2854(8)
_cell_length_c                   19.6680(9)
_cell_angle_alpha                79.694(2)
_cell_angle_beta                 74.868(2)
_cell_angle_gamma                68.162(2)
_cell_volume                     4190.8(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      72.17
_cell_measurement_theta_min      3.79
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5463
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1280 before and 0.0698 after correction.
The Ratio of minimum to maximum transmission is 0.7249.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            79250
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.381
_diffrn_reflns_theta_min         2.337
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Bruker PHOTON II area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.11
_diffrn_source_power             0.0555
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12102
_reflns_number_total             16344
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       'Apex3 (Bruker 2018)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1088
_refine_ls_number_reflns         16344
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0486
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0709P)²+1.2302P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1463
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C70A-C67 \\sim C70-C67 \\sim C69-C67 \\sim C69A-C67 \\sim C68-C67 \\sim
C68A-C67
 with sigma of 0.02
3. Others
 Sof(C70A)=Sof(H70D)=Sof(H70E)=Sof(H70F)=Sof(C69A)=Sof(H69D)=Sof(H69E)=
 Sof(H69F)=Sof(C68A)=Sof(H68D)=Sof(H68E)=Sof(H68F)=1-FVAR(1)
 Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=
 Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C40(H40A,H40B), C92(H92A,H92B), C66(H66A,H66B)
4.b Aromatic/amide H refined with riding coordinates:
 N2(H2A), N4(H4A), N3(H3), N1(H1), C36(H36), C11(H11), C34(H34), C75(H75),
 C88(H88), C62(H62), C8(H8), C104(H104), C4(H4), C31(H31), C35(H35), C77(H77),
 C76(H76), C101(H101), C9(H9), C103(H103), C78(H78), C102(H102), C37(H37),
 C63(H63), C60(H60), C26(H26), C10(H10), C49(H49), C5(H5), C89(H89), C87(H87),
 C30(H30), C23(H23), C52(H52), C3(H3A), C25(H25), C29(H29), C61(H61), C1(H1A),
 C50(H50), C24(H24), C86(H86), C51(H51), C56(H56), C57(H57), C27(H27), C83(H83),
  C2(H2), C82(H82), C28(H28), C55(H55), C54(H54), C53(H53), C80(H80), C81(H81),
 C79(H79)
4.c Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C18(H18A,H18B,H18C), C42(H42A,H42B,H42C), C17(H17A,H17B,
 H17C), C44(H44A,H44B,H44C), C16(H16A,H16B,H16C), C96(H96A,H96B,H96C), C95(H95A,
 H95B,H95C), C94(H94A,H94B,H94C), C68(H68A,H68B,H68C), C70(H70A,H70B,H70C),
 C69(H69A,H69B,H69C), C70A(H70D,H70E,H70F), C69A(H69D,H69E,H69F), C68A(H68D,
 H68E,H68F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.41268(7) 0.96974(6) 0.07741(5) 0.0209(2) Uani 1 1 d . . . . .
O3 O 0.41644(7) 0.46694(6) 0.07734(5) 0.0207(2) Uani 1 1 d . . . . .
O7 O 0.41123(7) 0.23211(6) 0.57574(5) 0.0210(2) Uani 1 1 d . . . . .
O5 O 0.58999(7) 0.27138(6) 0.42417(5) 0.0212(2) Uani 1 1 d . . . . .
O4 O 0.77095(8) 0.19932(6) 0.07951(5) 0.0236(2) Uani 1 1 d . . . . .
O6 O 0.27007(8) 0.55744(6) 0.38707(5) 0.0236(2) Uani 1 1 d . . . . .
O2 O 0.76382(8) 0.70002(6) 0.08590(5) 0.0244(2) Uani 1 1 d . . . . .
O8 O 0.73281(8) -0.05547(6) 0.60149(5) 0.0232(2) Uani 1 1 d . . . . .
N2 N 0.59005(9) 0.40104(7) 0.03089(6) 0.0166(2) Uani 1 1 d . . . . .
H2A H 0.5827 0.4370 -0.0068 0.020 Uiso 1 1 calc R U . . .
N4 N 0.58406(9) 0.15295(7) 0.54082(6) 0.0170(2) Uani 1 1 d . . . . .
H4A H 0.5866 0.1872 0.5020 0.020 Uiso 1 1 calc R U . . .
N3 N 0.41879(9) 0.35481(7) 0.45885(6) 0.0170(2) Uani 1 1 d . . . . .
H3 H 0.4166 0.3259 0.5005 0.020 Uiso 1 1 calc R U . . .
N1 N 0.58628(9) 0.90160(7) 0.03308(6) 0.0170(2) Uani 1 1 d . . . . .
H1 H 0.5804 0.9372 -0.0049 0.020 Uiso 1 1 calc R U . . .
C36 C 0.72931(10) 0.46368(8) 0.06441(7) 0.0172(3) Uani 1 1 d . . . . .
H36 H 0.6603 0.4984 0.0574 0.021 Uiso 1 1 calc R U . . .
C11 C 0.72600(10) 0.96299(8) 0.06697(7) 0.0173(3) Uani 1 1 d . . . . .
H11 H 0.6563 0.9977 0.0613 0.021 Uiso 1 1 calc R U . . .
C12 C 0.76290(10) 0.87855(8) 0.05503(7) 0.0169(3) Uani 1 1 d . . . . .
C38 C 0.76677(11) 0.37918(8) 0.05270(7) 0.0169(3) Uani 1 1 d . . . . .
C72 C 0.51321(10) 0.33433(8) 0.41307(7) 0.0162(3) Uani 1 1 d . . . . .
C74 C 0.52489(11) 0.39306(8) 0.34864(7) 0.0163(3) Uani 1 1 d . . . . .
C98 C 0.48945(10) 0.16973(8) 0.58601(7) 0.0165(3) Uani 1 1 d . . . . .
C20 C 0.49689(10) 0.91136(8) 0.08295(7) 0.0167(3) Uani 1 1 d . . . . .
C100 C 0.48020(11) 0.10861(8) 0.64889(7) 0.0164(3) Uani 1 1 d . . . . .
C64 C 0.25243(10) 0.38168(8) 0.41959(7) 0.0168(3) Uani 1 1 d . . . . .
C33 C 0.89391(11) 0.44860(8) 0.09634(7) 0.0184(3) Uani 1 1 d . . . . .
C46 C 0.50171(10) 0.40937(8) 0.08163(7) 0.0166(3) Uani 1 1 d . . . . .
C90 C 0.75567(10) 0.11792(8) 0.57510(7) 0.0174(3) Uani 1 1 d . . . . .
C32 C 0.95992(11) 0.48304(8) 0.12238(7) 0.0196(3) Uani 1 1 d . . . . .
C7 C 0.89328(11) 0.94812(8) 0.09520(7) 0.0185(3) Uani 1 1 d . . . . .
C34 C 0.79161(11) 0.49761(8) 0.08619(7) 0.0180(3) Uani 1 1 d . . . . .
H34 H 0.7642 0.5551 0.0943 0.022 Uiso 1 1 calc R U . . .
C75 C 0.62228(11) 0.37366(8) 0.29994(7) 0.0193(3) Uani 1 1 d . . . . .
H75 H 0.6784 0.3226 0.3070 0.023 Uiso 1 1 calc R U . . .
C39 C 0.69701(10) 0.33998(8) 0.03002(7) 0.0170(3) Uani 1 1 d . . . . .
C6 C 0.96118(11) 0.98292(8) 0.11864(7) 0.0187(3) Uani 1 1 d . . . . .
C88 C 0.74134(11) 0.20320(8) 0.56530(7) 0.0206(3) Uani 1 1 d . . . . .
H88 H 0.6851 0.2411 0.5439 0.025 Uiso 1 1 calc R U . . .
C62 C 0.26669(11) 0.29668(8) 0.43497(7) 0.0205(3) Uani 1 1 d . . . . .
H62 H 0.3205 0.2618 0.4596 0.025 Uiso 1 1 calc R U . . .
C14 C 0.74483(11) 0.81181(8) -0.04200(7) 0.0187(3) Uani 1 1 d . . . . .
H14A H 0.8154 0.7685 -0.0398 0.022 Uiso 1 1 calc R U . . .
H14B H 0.7584 0.8606 -0.0723 0.022 Uiso 1 1 calc R U . . .
C8 C 0.79002(11) 0.99689(8) 0.08702(7) 0.0175(3) Uani 1 1 d . . . . .
H8 H 0.7630 1.0543 0.0953 0.021 Uiso 1 1 calc R U . . .
C104 C 0.38431(11) 0.12611(9) 0.69895(7) 0.0202(3) Uani 1 1 d . . . . .
H104 H 0.3275 0.1773 0.6937 0.024 Uiso 1 1 calc R U . . .
C91 C 0.68408(10) 0.08478(8) 0.54767(7) 0.0169(3) Uani 1 1 d . . . . .
C99 C 0.56358(11) 0.03311(8) 0.65625(7) 0.0172(3) Uani 1 1 d . . . . .
C13 C 0.69214(10) 0.83963(8) 0.03351(7) 0.0171(3) Uani 1 1 d . . . . .
C4 C 1.06861(11) 0.96543(9) 0.08601(7) 0.0215(3) Uani 1 1 d . . . . .
H4 H 1.0980 0.9326 0.0469 0.026 Uiso 1 1 calc R U . . .
C65 C 0.31861(10) 0.42007(8) 0.44719(7) 0.0168(3) Uani 1 1 d . . . . .
C97 C 0.66470(11) 0.01349(8) 0.60172(7) 0.0172(3) Uani 1 1 d . . . . .
C48 C 0.50889(11) 0.34481(8) 0.14316(7) 0.0182(3) Uani 1 1 d . . . . .
C40 C 0.74934(11) 0.31411(8) -0.04595(7) 0.0181(3) Uani 1 1 d . . . . .
H40A H 0.8204 0.2713 -0.0444 0.022 Uiso 1 1 calc R U . . .
H40B H 0.7618 0.3637 -0.0755 0.022 Uiso 1 1 calc R U . . .
C92 C 0.74499(11) 0.05646(9) 0.47310(7) 0.0196(3) Uani 1 1 d . . . . .
H92A H 0.8157 0.0154 0.4784 0.023 Uiso 1 1 calc R U . . .
H92B H 0.7580 0.1060 0.4438 0.023 Uiso 1 1 calc R U . . .
C19 C 0.68827(11) 0.76511(8) 0.08902(7) 0.0192(3) Uani 1 1 d . . . . .
C45 C 0.69505(11) 0.26417(8) 0.08432(7) 0.0185(3) Uani 1 1 d . . . . .
C71 C 0.33906(10) 0.48938(8) 0.39087(7) 0.0172(3) Uani 1 1 d . . . . .
C21 C 0.50132(11) 0.84784(8) 0.14522(7) 0.0183(3) Uani 1 1 d . . . . .
C66 C 0.25057(11) 0.45499(9) 0.51822(7) 0.0218(3) Uani 1 1 d . . . . .
H66A H 0.2299 0.4089 0.5484 0.026 Uiso 1 1 calc R U . . .
H66B H 0.1840 0.4984 0.5079 0.026 Uiso 1 1 calc R U . . .
C47 C 0.60133(11) 0.27461(8) 0.14418(7) 0.0193(3) Uani 1 1 d . . . . .
C22 C 0.59262(11) 0.77728(8) 0.14789(7) 0.0195(3) Uani 1 1 d . . . . .
C31 C 1.06723(12) 0.46743(9) 0.09037(8) 0.0230(3) Uani 1 1 d . . . . .
H31 H 1.0977 0.4361 0.0503 0.028 Uiso 1 1 calc R U . . .
C35 C 0.93240(11) 0.36460(9) 0.08225(8) 0.0225(3) Uani 1 1 d . . . . .
H35 H 1.0027 0.3305 0.0872 0.027 Uiso 1 1 calc R U . . .
C59 C 0.12390(11) 0.31150(9) 0.37800(7) 0.0210(3) Uani 1 1 d . . . . .
C73 C 0.44250(11) 0.46808(8) 0.33850(7) 0.0169(3) Uani 1 1 d . . . . .
C77 C 0.55433(12) 0.50431(9) 0.23104(7) 0.0227(3) Uani 1 1 d . . . . .
H77 H 0.5647 0.5422 0.1907 0.027 Uiso 1 1 calc R U . . .
C76 C 0.45748(12) 0.52400(8) 0.27938(7) 0.0210(3) Uani 1 1 d . . . . .
H76 H 0.4016 0.5752 0.2723 0.025 Uiso 1 1 calc R U . . .
C101 C 0.55106(12) -0.02463(9) 0.71423(7) 0.0213(3) Uani 1 1 d . . . . .
H101 H 0.6075 -0.0760 0.7196 0.026 Uiso 1 1 calc R U . . .
C58 C 0.05194(12) 0.27582(9) 0.36028(8) 0.0242(3) Uani 1 1 d . . . . .
C9 C 0.93074(11) 0.86409(9) 0.08143(8) 0.0231(3) Uani 1 1 d . . . . .
H9 H 1.0014 0.8299 0.0854 0.028 Uiso 1 1 calc R U . . .
C103 C 0.37223(12) 0.06863(9) 0.75638(7) 0.0237(3) Uani 1 1 d . . . . .
H103 H 0.3070 0.0804 0.7906 0.028 Uiso 1 1 calc R U . . .
C78 C 0.63672(12) 0.42907(9) 0.24128(7) 0.0225(3) Uani 1 1 d . . . . .
H78 H 0.7028 0.4159 0.2079 0.027 Uiso 1 1 calc R U . . .
C41 C 0.69324(11) 0.27942(8) -0.08571(7) 0.0202(3) Uani 1 1 d . . . . .
C102 C 0.45567(12) -0.00657(9) 0.76408(7) 0.0235(3) Uani 1 1 d . . . . .
H102 H 0.4471 -0.0457 0.8038 0.028 Uiso 1 1 calc R U . . .
C37 C 0.87011(11) 0.33028(9) 0.06124(8) 0.0224(3) Uani 1 1 d . . . . .
H37 H 0.8978 0.2729 0.0525 0.027 Uiso 1 1 calc R U . . .
C85 C 0.89126(11) 0.18007(9) 0.61786(7) 0.0217(3) Uani 1 1 d . . . . .
C63 C 0.17361(12) 0.43076(9) 0.38231(8) 0.0261(3) Uani 1 1 d . . . . .
H63 H 0.1626 0.4888 0.3709 0.031 Uiso 1 1 calc R U . . .
C60 C 0.20346(11) 0.26248(8) 0.41476(7) 0.0214(3) Uani 1 1 d . . . . .
H60 H 0.2145 0.2045 0.4261 0.026 Uiso 1 1 calc R U . . .
C26 C 0.41097(12) 0.85817(9) 0.19987(7) 0.0226(3) Uani 1 1 d . . . . .
H26 H 0.3489 0.9062 0.1979 0.027 Uiso 1 1 calc R U . . .
C10 C 0.86697(11) 0.82970(9) 0.06218(8) 0.0230(3) Uani 1 1 d . . . . .
H10 H 0.8942 0.7723 0.0537 0.028 Uiso 1 1 calc R U . . .
C49 C 0.42007(12) 0.35320(9) 0.19886(7) 0.0225(3) Uani 1 1 d . . . . .
H49 H 0.3571 0.4007 0.1981 0.027 Uiso 1 1 calc R U . . .
C43 C 0.66007(12) 0.20694(9) -0.04222(8) 0.0233(3) Uani 1 1 d . . . . .
H43A H 0.6053 0.2275 -0.0002 0.035 Uiso 1 1 calc R U . . .
H43B H 0.7224 0.1634 -0.0276 0.035 Uiso 1 1 calc R U . . .
H43C H 0.6313 0.1836 -0.0710 0.035 Uiso 1 1 calc R U . . .
C5 C 0.91929(12) 1.03210(9) 0.17546(8) 0.0256(3) Uani 1 1 d . . . . .
H5 H 0.8461 1.0453 0.1981 0.031 Uiso 1 1 calc R U . . .
C18 C 0.65736(12) 0.70346(9) -0.03783(8) 0.0234(3) Uani 1 1 d . . . . .
H18A H 0.6290 0.6797 -0.0666 0.035 Uiso 1 1 calc R U . . .
H18B H 0.6028 0.7232 0.0045 0.035 Uiso 1 1 calc R U . . .
H18C H 0.7205 0.6605 -0.0238 0.035 Uiso 1 1 calc R U . . .
C15 C 0.68810(11) 0.77690(8) -0.08104(7) 0.0210(3) Uani 1 1 d . . . . .
C89 C 0.83925(12) 0.06422(9) 0.60662(9) 0.0281(3) Uani 1 1 d . . . . .
H89 H 0.8512 0.0058 0.6136 0.034 Uiso 1 1 calc R U . . .
C87 C 0.80762(12) 0.23332(9) 0.58625(7) 0.0225(3) Uani 1 1 d . . . . .
H87 H 0.7960 0.2916 0.5790 0.027 Uiso 1 1 calc R U . . .
C42 C 0.59450(12) 0.34622(9) -0.10889(8) 0.0260(3) Uani 1 1 d . . . . .
H42A H 0.5717 0.3236 -0.1418 0.039 Uiso 1 1 calc R U . . .
H42B H 0.6124 0.3956 -0.1324 0.039 Uiso 1 1 calc R U . . .
H42C H 0.5366 0.3620 -0.0673 0.039 Uiso 1 1 calc R U . . .
C93 C 0.69986(11) 0.01736(9) 0.42886(7) 0.0217(3) Uani 1 1 d . . . . .
C30 C 0.91662(13) 0.52972(10) 0.18071(8) 0.0279(3) Uani 1 1 d . . . . .
H30 H 0.8435 0.5414 0.2031 0.033 Uiso 1 1 calc R U . . .
C23 C 0.59351(13) 0.71696(9) 0.20587(8) 0.0244(3) Uani 1 1 d . . . . .
H23 H 0.6555 0.6689 0.2080 0.029 Uiso 1 1 calc R U . . .
C52 C 0.60467(13) 0.21338(9) 0.20150(8) 0.0246(3) Uani 1 1 d . . . . .
H52 H 0.6673 0.1657 0.2026 0.030 Uiso 1 1 calc R U . . .
C3 C 1.13335(12) 0.99512(9) 0.10965(8) 0.0264(3) Uani 1 1 d . . . . .
H3A H 1.2064 0.9826 0.0868 0.032 Uiso 1 1 calc R U . . .
C25 C 0.41226(13) 0.79804(10) 0.25700(8) 0.0268(3) Uani 1 1 d . . . . .
H25 H 0.3508 0.8047 0.2942 0.032 Uiso 1 1 calc R U . . .
C17 C 0.77010(12) 0.74642(10) -0.14932(8) 0.0257(3) Uani 1 1 d . . . . .
H17A H 0.8340 0.7026 -0.1370 0.039 Uiso 1 1 calc R U . . .
H17B H 0.7896 0.7934 -0.1773 0.039 Uiso 1 1 calc R U . . .
H17C H 0.7388 0.7239 -0.1770 0.039 Uiso 1 1 calc R U . . .
C84 C 0.96446(12) 0.21269(9) 0.63786(8) 0.0258(3) Uani 1 1 d . . . . .
C44 C 0.77573(12) 0.24794(10) -0.15331(8) 0.0256(3) Uani 1 1 d . . . . .
H44A H 0.8387 0.2035 -0.1404 0.038 Uiso 1 1 calc R U . . .
H44B H 0.7967 0.2944 -0.1812 0.038 Uiso 1 1 calc R U . . .
H44C H 0.7443 0.2259 -0.1813 0.038 Uiso 1 1 calc R U . . .
C16 C 0.58857(12) 0.84298(9) -0.10366(8) 0.0265(3) Uani 1 1 d . . . . .
H16A H 0.5658 0.8200 -0.1364 0.040 Uiso 1 1 calc R U . . .
H16B H 0.6055 0.8928 -0.1272 0.040 Uiso 1 1 calc R U . . .
H16C H 0.5309 0.8583 -0.0618 0.040 Uiso 1 1 calc R U . . .
C29 C 1.13042(13) 0.49686(10) 0.11608(8) 0.0281(3) Uani 1 1 d . . . . .
H29 H 1.2035 0.4856 0.0938 0.034 Uiso 1 1 calc R U . . .
C61 C 0.11121(12) 0.39609(9) 0.36172(8) 0.0273(3) Uani 1 1 d . . . . .
H61 H 0.0587 0.4307 0.3360 0.033 Uiso 1 1 calc R U . . .
C1 C 1.09087(13) 1.04322(10) 0.16685(8) 0.0297(3) Uani 1 1 d . . . . .
H1A H 1.1349 1.0632 0.1837 0.036 Uiso 1 1 calc R U . . .
C50 C 0.42401(13) 0.29211(10) 0.25527(8) 0.0272(3) Uani 1 1 d . . . . .
H50 H 0.3636 0.2977 0.2931 0.033 Uiso 1 1 calc R U . . .
C67 C 0.29395(11) 0.49336(9) 0.56395(8) 0.0229(3) Uani 1 1 d D . . . .
C24 C 0.50366(14) 0.72774(9) 0.26005(8) 0.0278(3) Uani 1 1 d . . . . .
H24 H 0.5043 0.6870 0.2995 0.033 Uiso 1 1 calc R U . . .
C86 C 0.90491(13) 0.09491(10) 0.62789(9) 0.0304(3) Uani 1 1 d . . . . .
H86 H 0.9606 0.0572 0.6498 0.036 Uiso 1 1 calc R U . . .
C51 C 0.51632(14) 0.22259(9) 0.25659(8) 0.0279(3) Uani 1 1 d . . . . .
H51 H 0.5187 0.1811 0.2956 0.033 Uiso 1 1 calc R U . . .
C56 C 0.01901(13) 0.21474(10) 0.40712(9) 0.0292(3) Uani 1 1 d . . . . .
H56 H 0.0474 0.1932 0.4484 0.035 Uiso 1 1 calc R U . . .
C57 C 0.01177(13) 0.30424(11) 0.29883(9) 0.0308(3) Uani 1 1 d . . . . .
H57 H 0.0341 0.3448 0.2658 0.037 Uiso 1 1 calc R U . . .
C27 C 1.08642(14) 0.54271(10) 0.17440(9) 0.0324(4) Uani 1 1 d . . . . .
H27 H 1.1293 0.5628 0.1924 0.039 Uiso 1 1 calc R U . . .
C83 C 1.00710(13) 0.17850(11) 0.69804(9) 0.0349(4) Uani 1 1 d . . . . .
H83 H 0.9876 0.1347 0.7280 0.042 Uiso 1 1 calc R U . . .
C2 C 0.98387(14) 1.06184(10) 0.19912(9) 0.0320(4) Uani 1 1 d . . . . .
H2 H 0.9545 1.0953 0.2379 0.038 Uiso 1 1 calc R U . . .
C82 C 0.99390(13) 0.27756(10) 0.59511(9) 0.0331(4) Uani 1 1 d . . . . .
H82 H 0.9645 0.3021 0.5545 0.040 Uiso 1 1 calc R U . . .
C28 C 0.97952(14) 0.55924(11) 0.20637(9) 0.0349(4) Uani 1 1 d . . . . .
H28 H 0.9492 0.5911 0.2462 0.042 Uiso 1 1 calc R U . . .
C55 C -0.06080(14) 0.27360(12) 0.28539(10) 0.0375(4) Uani 1 1 d . . . . .
H55 H -0.0868 0.2927 0.2430 0.045 Uiso 1 1 calc R U . . .
C96 C 0.58114(13) 0.06401(10) 0.42811(9) 0.0329(4) Uani 1 1 d . . . . .
H96A H 0.5380 0.0580 0.4756 0.049 Uiso 1 1 calc R U . . .
H96B H 0.5604 0.0403 0.3948 0.049 Uiso 1 1 calc R U . . .
H96C H 0.5695 0.1235 0.4134 0.049 Uiso 1 1 calc R U . . .
C54 C -0.05440(14) 0.18514(11) 0.39409(10) 0.0360(4) Uani 1 1 d . . . . .
H54 H -0.0767 0.1442 0.4267 0.043 Uiso 1 1 calc R U . . .
C53 C -0.09520(13) 0.21532(11) 0.33356(10) 0.0376(4) Uani 1 1 d . . . . .
H53 H -0.1467 0.1961 0.3251 0.045 Uiso 1 1 calc R U . . .
C95 C 0.71762(15) -0.07490(10) 0.45159(9) 0.0336(4) Uani 1 1 d . . . . .
H95A H 0.7924 -0.1042 0.4547 0.050 Uiso 1 1 calc R U . . .
H95B H 0.7006 -0.0992 0.4168 0.050 Uiso 1 1 calc R U . . .
H95C H 0.6713 -0.0807 0.4979 0.050 Uiso 1 1 calc R U . . .
C80 C 1.07813(15) 0.20859(13) 0.71422(11) 0.0450(5) Uani 1 1 d . . . . .
H80 H 1.1062 0.1856 0.7555 0.054 Uiso 1 1 calc R U . . .
C81 C 1.06579(14) 0.30653(12) 0.61133(12) 0.0437(5) Uani 1 1 d . . . . .
H81 H 1.0858 0.3503 0.5816 0.052 Uiso 1 1 calc R U . . .
C79 C 1.10821(14) 0.27184(12) 0.67057(12) 0.0465(5) Uani 1 1 d . . . . .
H79 H 1.1579 0.2913 0.6814 0.056 Uiso 1 1 calc R U . . .
C94 C 0.76273(16) 0.02533(13) 0.35220(9) 0.0398(4) Uani 1 1 d . . . . .
H94A H 0.7496 0.0846 0.3359 0.060 Uiso 1 1 calc R U . . .
H94B H 0.7393 0.0000 0.3216 0.060 Uiso 1 1 calc R U . . .
H94C H 0.8392 -0.0036 0.3504 0.060 Uiso 1 1 calc R U . . .
C68 C 0.3716(2) 0.42780(15) 0.60378(14) 0.0253(6) Uani 0.758(6) 1 d D . P A 1
H68A H 0.3402 0.3857 0.6292 0.038 Uiso 0.758(6) 1 calc R U P A 1
H68B H 0.3876 0.4542 0.6376 0.038 Uiso 0.758(6) 1 calc R U P A 1
H68C H 0.4376 0.4009 0.5704 0.038 Uiso 0.758(6) 1 calc R U P A 1
C70 C 0.3474(3) 0.55684(15) 0.51945(13) 0.0295(6) Uani 0.758(6) 1 d D . P A 1
H70A H 0.4097 0.5276 0.4845 0.044 Uiso 0.758(6) 1 calc R U P A 1
H70B H 0.3701 0.5817 0.5508 0.044 Uiso 0.758(6) 1 calc R U P A 1
H70C H 0.2961 0.6010 0.4951 0.044 Uiso 0.758(6) 1 calc R U P A 1
C69 C 0.19617(18) 0.54259(19) 0.61655(14) 0.0393(8) Uani 0.758(6) 1 d D . P A 1
H69A H 0.1486 0.5884 0.5907 0.059 Uiso 0.758(6) 1 calc R U P A 1
H69B H 0.2193 0.5656 0.6490 0.059 Uiso 0.758(6) 1 calc R U P A 1
H69C H 0.1581 0.5052 0.6436 0.059 Uiso 0.758(6) 1 calc R U P A 1
C70A C 0.2823(10) 0.5795(5) 0.5435(5) 0.039(2) Uani 0.242(6) 1 d D . P A 2
H70D H 0.3277 0.5847 0.4966 0.058 Uiso 0.242(6) 1 calc R U P A 2
H70E H 0.3036 0.6010 0.5779 0.058 Uiso 0.242(6) 1 calc R U P A 2
H70F H 0.2076 0.6118 0.5418 0.058 Uiso 0.242(6) 1 calc R U P A 2
C69A C 0.2286(8) 0.4821(7) 0.6437(4) 0.050(3) Uani 0.242(6) 1 d D . P A 2
H69D H 0.1524 0.5131 0.6462 0.075 Uiso 0.242(6) 1 calc R U P A 2
H69E H 0.2541 0.5037 0.6758 0.075 Uiso 0.242(6) 1 calc R U P A 2
H69F H 0.2396 0.4226 0.6576 0.075 Uiso 0.242(6) 1 calc R U P A 2
C68A C 0.4113(8) 0.4397(5) 0.5742(6) 0.038(2) Uani 0.242(6) 1 d D . P A 2
H68D H 0.4152 0.3822 0.5920 0.058 Uiso 0.242(6) 1 calc R U P A 2
H68E H 0.4295 0.4644 0.6082 0.058 Uiso 0.242(6) 1 calc R U P A 2
H68F H 0.4619 0.4395 0.5287 0.058 Uiso 0.242(6) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C20 1.2397(16) . ?
O3 C46 1.2388(16) . ?
O7 C98 1.2411(16) . ?
O5 C72 1.2386(16) . ?
O4 C45 1.2151(16) . ?
O6 C71 1.2122(16) . ?
O2 C19 1.2151(17) . ?
O8 C97 1.2131(16) . ?
N2 H2A 0.8800 . ?
N2 C46 1.3382(17) . ?
N2 C39 1.4596(16) . ?
N4 H4A 0.8800 . ?
N4 C98 1.3365(17) . ?
N4 C91 1.4646(16) . ?
N3 H3 0.8800 . ?
N3 C72 1.3396(17) . ?
N3 C65 1.4669(16) . ?
N1 H1 0.8800 . ?
N1 C20 1.3370(17) . ?
N1 C13 1.4575(16) . ?
C36 H36 0.9500 . ?
C36 C38 1.3964(18) . ?
C36 C34 1.3880(19) . ?
C11 H11 0.9500 . ?
C11 C12 1.3970(18) . ?
C11 C8 1.3897(19) . ?
C12 C13 1.5474(18) . ?
C12 C10 1.3999(19) . ?
C38 C39 1.5509(18) . ?
C38 C37 1.3992(19) . ?
C72 C74 1.4890(18) . ?
C74 C75 1.3951(19) . ?
C74 C73 1.3946(18) . ?
C98 C100 1.4873(18) . ?
C20 C21 1.4890(18) . ?
C100 C104 1.3941(19) . ?
C100 C99 1.3972(18) . ?
C64 C62 1.3947(18) . ?
C64 C65 1.5526(18) . ?
C64 C63 1.3965(19) . ?
C33 C32 1.4850(19) . ?
C33 C34 1.3967(19) . ?
C33 C35 1.4001(19) . ?
C46 C48 1.4890(18) . ?
C90 C88 1.3965(19) . ?
C90 C91 1.5517(18) . ?
C90 C89 1.3964(19) . ?
C32 C31 1.394(2) . ?
C32 C30 1.392(2) . ?
C7 C6 1.4831(19) . ?
C7 C8 1.3957(19) . ?
C7 C9 1.3997(19) . ?
C34 H34 0.9500 . ?
C75 H75 0.9500 . ?
C75 C78 1.3837(19) . ?
C39 C40 1.5460(18) . ?
C39 C45 1.5392(18) . ?
C6 C4 1.394(2) . ?
C6 C5 1.3938(19) . ?
C88 H88 0.9500 . ?
C88 C87 1.381(2) . ?
C62 H62 0.9500 . ?
C62 C60 1.386(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.5483(18) . ?
C14 C15 1.5492(18) . ?
C8 H8 0.9500 . ?
C104 H104 0.9500 . ?
C104 C103 1.384(2) . ?
C91 C97 1.5324(18) . ?
C91 C92 1.5509(18) . ?
C99 C97 1.4873(19) . ?
C99 C101 1.3945(19) . ?
C13 C19 1.5401(18) . ?
C4 H4 0.9500 . ?
C4 C3 1.387(2) . ?
C65 C71 1.5348(18) . ?
C65 C66 1.5472(18) . ?
C48 C47 1.3985(19) . ?
C48 C49 1.396(2) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.5497(18) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C93 1.5522(19) . ?
C19 C22 1.487(2) . ?
C45 C47 1.484(2) . ?
C71 C73 1.4881(19) . ?
C21 C22 1.3959(19) . ?
C21 C26 1.395(2) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.5487(19) . ?
C47 C52 1.3991(19) . ?
C22 C23 1.4000(19) . ?
C31 H31 0.9500 . ?
C31 C29 1.389(2) . ?
C35 H35 0.9500 . ?
C35 C37 1.384(2) . ?
C59 C58 1.485(2) . ?
C59 C60 1.397(2) . ?
C59 C61 1.394(2) . ?
C73 C76 1.3964(19) . ?
C77 H77 0.9500 . ?
C77 C76 1.387(2) . ?
C77 C78 1.397(2) . ?
C76 H76 0.9500 . ?
C101 H101 0.9500 . ?
C101 C102 1.387(2) . ?
C58 C56 1.400(2) . ?
C58 C57 1.395(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(2) . ?
C103 H103 0.9500 . ?
C103 C102 1.395(2) . ?
C78 H78 0.9500 . ?
C41 C43 1.5331(19) . ?
C41 C42 1.5382(19) . ?
C41 C44 1.539(2) . ?
C102 H102 0.9500 . ?
C37 H37 0.9500 . ?
C85 C87 1.396(2) . ?
C85 C84 1.485(2) . ?
C85 C86 1.396(2) . ?
C63 H63 0.9500 . ?
C63 C61 1.385(2) . ?
C60 H60 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.386(2) . ?
C10 H10 0.9500 . ?
C49 H49 0.9500 . ?
C49 C50 1.385(2) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C2 1.386(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C15 1.530(2) . ?
C15 C17 1.542(2) . ?
C15 C16 1.5370(19) . ?
C89 H89 0.9500 . ?
C89 C86 1.384(2) . ?
C87 H87 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C93 C96 1.538(2) . ?
C93 C95 1.521(2) . ?
C93 C94 1.542(2) . ?
C30 H30 0.9500 . ?
C30 C28 1.386(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(2) . ?
C52 H52 0.9500 . ?
C52 C51 1.384(2) . ?
C3 H3A 0.9500 . ?
C3 C1 1.388(2) . ?
C25 H25 0.9500 . ?
C25 C24 1.395(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C84 C83 1.397(2) . ?
C84 C82 1.398(2) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C29 H29 0.9500 . ?
C29 C27 1.384(2) . ?
C61 H61 0.9500 . ?
C1 H1A 0.9500 . ?
C1 C2 1.386(2) . ?
C50 H50 0.9500 . ?
C50 C51 1.392(2) . ?
C67 C68 1.505(3) . ?
C67 C70 1.561(3) . ?
C67 C69 1.533(2) . ?
C67 C70A 1.430(7) . ?
C67 C69A 1.611(7) . ?
C67 C68A 1.586(8) . ?
C24 H24 0.9500 . ?
C86 H86 0.9500 . ?
C51 H51 0.9500 . ?
C56 H56 0.9500 . ?
C56 C54 1.387(2) . ?
C57 H57 0.9500 . ?
C57 C55 1.392(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.387(2) . ?
C83 H83 0.9500 . ?
C83 C80 1.391(2) . ?
C2 H2 0.9500 . ?
C82 H82 0.9500 . ?
C82 C81 1.390(2) . ?
C28 H28 0.9500 . ?
C55 H55 0.9500 . ?
C55 C53 1.385(3) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C54 H54 0.9500 . ?
C54 C53 1.384(3) . ?
C53 H53 0.9500 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C80 H80 0.9500 . ?
C80 C79 1.386(3) . ?
C81 H81 0.9500 . ?
C81 C79 1.380(3) . ?
C79 H79 0.9500 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70A H70D 0.9800 . ?
C70A H70E 0.9800 . ?
C70A H70F 0.9800 . ?
C69A H69D 0.9800 . ?
C69A H69E 0.9800 . ?
C69A H69F 0.9800 . ?
C68A H68D 0.9800 . ?
C68A H68E 0.9800 . ?
C68A H68F 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
C46 N2 H2A 115.8 . . ?
C46 N2 C39 128.37(11) . . ?
C39 N2 H2A 115.8 . . ?
C98 N4 H4A 115.9 . . ?
C98 N4 C91 128.25(11) . . ?
C91 N4 H4A 115.9 . . ?
C72 N3 H3 116.4 . . ?
C72 N3 C65 127.21(11) . . ?
C65 N3 H3 116.4 . . ?
C20 N1 H1 115.8 . . ?
C20 N1 C13 128.40(11) . . ?
C13 N1 H1 115.8 . . ?
C38 C36 H36 119.6 . . ?
C34 C36 H36 119.6 . . ?
C34 C36 C38 120.87(12) . . ?
C12 C11 H11 119.6 . . ?
C8 C11 H11 119.6 . . ?
C8 C11 C12 120.84(12) . . ?
C11 C12 C13 121.47(12) . . ?
C11 C12 C10 118.09(12) . . ?
C10 C12 C13 120.44(11) . . ?
C36 C38 C39 121.42(12) . . ?
C36 C38 C37 118.23(12) . . ?
C37 C38 C39 120.35(11) . . ?
O5 C72 N3 122.48(12) . . ?
O5 C72 C74 120.29(12) . . ?
N3 C72 C74 117.16(11) . . ?
C75 C74 C72 118.62(12) . . ?
C73 C74 C72 121.06(12) . . ?
C73 C74 C75 120.24(12) . . ?
O7 C98 N4 122.20(12) . . ?
O7 C98 C100 120.72(12) . . ?
N4 C98 C100 117.06(11) . . ?
O1 C20 N1 121.84(12) . . ?
O1 C20 C21 120.82(12) . . ?
N1 C20 C21 117.33(11) . . ?
C104 C100 C98 118.64(12) . . ?
C104 C100 C99 120.26(12) . . ?
C99 C100 C98 121.02(12) . . ?
C62 C64 C65 120.17(12) . . ?
C62 C64 C63 117.87(12) . . ?
C63 C64 C65 121.87(12) . . ?
C34 C33 C32 121.77(12) . . ?
C34 C33 C35 117.77(12) . . ?
C35 C33 C32 120.45(12) . . ?
O3 C46 N2 121.96(12) . . ?
O3 C46 C48 120.84(12) . . ?
N2 C46 C48 117.18(11) . . ?
C88 C90 C91 120.19(12) . . ?
C89 C90 C88 117.80(13) . . ?
C89 C90 C91 121.92(12) . . ?
C31 C32 C33 120.87(12) . . ?
C30 C32 C33 120.62(13) . . ?
C30 C32 C31 118.49(13) . . ?
C8 C7 C6 121.74(12) . . ?
C8 C7 C9 117.63(12) . . ?
C9 C7 C6 120.62(12) . . ?
C36 C34 C33 121.09(12) . . ?
C36 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C74 C75 H75 120.1 . . ?
C78 C75 C74 119.71(12) . . ?
C78 C75 H75 120.1 . . ?
N2 C39 C38 110.07(10) . . ?
N2 C39 C40 109.15(10) . . ?
N2 C39 C45 111.67(11) . . ?
C40 C39 C38 108.47(11) . . ?
C45 C39 C38 105.15(10) . . ?
C45 C39 C40 112.23(10) . . ?
C4 C6 C7 121.12(12) . . ?
C5 C6 C7 120.37(13) . . ?
C5 C6 C4 118.48(13) . . ?
C90 C88 H88 119.5 . . ?
C87 C88 C90 121.02(13) . . ?
C87 C88 H88 119.5 . . ?
C64 C62 H62 119.5 . . ?
C60 C62 C64 120.93(13) . . ?
C60 C62 H62 119.5 . . ?
H14A C14 H14B 106.8 . . ?
C13 C14 H14A 107.2 . . ?
C13 C14 H14B 107.2 . . ?
C13 C14 C15 120.61(11) . . ?
C15 C14 H14A 107.2 . . ?
C15 C14 H14B 107.2 . . ?
C11 C8 C7 121.24(12) . . ?
C11 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C100 C104 H104 120.1 . . ?
C103 C104 C100 119.72(13) . . ?
C103 C104 H104 120.1 . . ?
N4 C91 C90 109.39(10) . . ?
N4 C91 C97 111.69(11) . . ?
N4 C91 C92 108.46(10) . . ?
C97 C91 C90 106.64(10) . . ?
C97 C91 C92 113.61(11) . . ?
C92 C91 C90 106.86(10) . . ?
C100 C99 C97 120.19(12) . . ?
C101 C99 C100 119.82(12) . . ?
C101 C99 C97 119.98(12) . . ?
N1 C13 C12 110.04(10) . . ?
N1 C13 C14 108.98(10) . . ?
N1 C13 C19 111.89(11) . . ?
C12 C13 C14 108.17(11) . . ?
C19 C13 C12 105.38(10) . . ?
C19 C13 C14 112.27(10) . . ?
C6 C4 H4 119.4 . . ?
C3 C4 C6 121.24(13) . . ?
C3 C4 H4 119.4 . . ?
N3 C65 C64 109.70(10) . . ?
N3 C65 C71 111.55(10) . . ?
N3 C65 C66 109.70(11) . . ?
C71 C65 C64 106.82(10) . . ?
C71 C65 C66 112.03(11) . . ?
C66 C65 C64 106.87(10) . . ?
O8 C97 C91 120.21(12) . . ?
O8 C97 C99 121.75(12) . . ?
C99 C97 C91 117.95(11) . . ?
C47 C48 C46 120.83(12) . . ?
C49 C48 C46 119.08(12) . . ?
C49 C48 C47 120.02(13) . . ?
C39 C40 H40A 107.2 . . ?
C39 C40 H40B 107.2 . . ?
C39 C40 C41 120.66(11) . . ?
H40A C40 H40B 106.8 . . ?
C41 C40 H40A 107.2 . . ?
C41 C40 H40B 107.2 . . ?
C91 C92 H92A 106.8 . . ?
C91 C92 H92B 106.8 . . ?
C91 C92 C93 122.28(11) . . ?
H92A C92 H92B 106.6 . . ?
C93 C92 H92A 106.8 . . ?
C93 C92 H92B 106.8 . . ?
O2 C19 C13 120.20(13) . . ?
O2 C19 C22 121.75(12) . . ?
C22 C19 C13 117.97(11) . . ?
O4 C45 C39 120.20(12) . . ?
O4 C45 C47 121.64(12) . . ?
C47 C45 C39 118.06(11) . . ?
O6 C71 C65 120.45(12) . . ?
O6 C71 C73 121.61(12) . . ?
C73 C71 C65 117.79(11) . . ?
C22 C21 C20 120.80(12) . . ?
C26 C21 C20 118.89(12) . . ?
C26 C21 C22 120.26(13) . . ?
C65 C66 H66A 106.9 . . ?
C65 C66 H66B 106.9 . . ?
C65 C66 C67 121.64(11) . . ?
H66A C66 H66B 106.7 . . ?
C67 C66 H66A 106.9 . . ?
C67 C66 H66B 106.9 . . ?
C48 C47 C45 120.34(12) . . ?
C48 C47 C52 119.71(13) . . ?
C52 C47 C45 119.94(13) . . ?
C21 C22 C19 120.44(12) . . ?
C21 C22 C23 119.73(13) . . ?
C23 C22 C19 119.82(13) . . ?
C32 C31 H31 119.4 . . ?
C29 C31 C32 121.16(13) . . ?
C29 C31 H31 119.4 . . ?
C33 C35 H35 119.3 . . ?
C37 C35 C33 121.31(13) . . ?
C37 C35 H35 119.3 . . ?
C60 C59 C58 121.24(13) . . ?
C61 C59 C58 121.24(13) . . ?
C61 C59 C60 117.45(13) . . ?
C74 C73 C71 120.31(12) . . ?
C74 C73 C76 119.90(12) . . ?
C76 C73 C71 119.78(12) . . ?
C76 C77 H77 119.8 . . ?
C76 C77 C78 120.36(13) . . ?
C78 C77 H77 119.8 . . ?
C73 C76 H76 120.2 . . ?
C77 C76 C73 119.63(13) . . ?
C77 C76 H76 120.2 . . ?
C99 C101 H101 120.2 . . ?
C102 C101 C99 119.61(13) . . ?
C102 C101 H101 120.2 . . ?
C56 C58 C59 120.14(13) . . ?
C57 C58 C59 121.53(14) . . ?
C57 C58 C56 118.28(14) . . ?
C7 C9 H9 119.3 . . ?
C10 C9 C7 121.41(13) . . ?
C10 C9 H9 119.3 . . ?
C104 C103 H103 119.9 . . ?
C104 C103 C102 120.11(13) . . ?
C102 C103 H103 119.9 . . ?
C75 C78 C77 120.16(13) . . ?
C75 C78 H78 119.9 . . ?
C77 C78 H78 119.9 . . ?
C43 C41 C40 112.38(11) . . ?
C43 C41 C42 108.38(12) . . ?
C43 C41 C44 109.51(11) . . ?
C42 C41 C40 113.50(11) . . ?
C42 C41 C44 107.29(12) . . ?
C44 C41 C40 105.58(11) . . ?
C101 C102 C103 120.48(13) . . ?
C101 C102 H102 119.8 . . ?
C103 C102 H102 119.8 . . ?
C38 C37 H37 119.7 . . ?
C35 C37 C38 120.67(12) . . ?
C35 C37 H37 119.7 . . ?
C87 C85 C84 121.10(13) . . ?
C87 C85 C86 117.24(13) . . ?
C86 C85 C84 121.63(13) . . ?
C64 C63 H63 119.5 . . ?
C61 C63 C64 120.95(13) . . ?
C61 C63 H63 119.5 . . ?
C62 C60 C59 121.38(13) . . ?
C62 C60 H60 119.3 . . ?
C59 C60 H60 119.3 . . ?
C21 C26 H26 120.2 . . ?
C25 C26 C21 119.70(14) . . ?
C25 C26 H26 120.2 . . ?
C12 C10 H10 119.6 . . ?
C9 C10 C12 120.76(12) . . ?
C9 C10 H10 119.6 . . ?
C48 C49 H49 120.1 . . ?
C50 C49 C48 119.84(14) . . ?
C50 C49 H49 120.1 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C6 C5 H5 119.8 . . ?
C2 C5 C6 120.34(14) . . ?
C2 C5 H5 119.8 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
C18 C15 C14 112.46(11) . . ?
C18 C15 C17 109.31(11) . . ?
C18 C15 C16 108.76(12) . . ?
C17 C15 C14 105.18(11) . . ?
C16 C15 C14 113.86(11) . . ?
C16 C15 C17 107.00(12) . . ?
C90 C89 H89 119.6 . . ?
C86 C89 C90 120.86(13) . . ?
C86 C89 H89 119.6 . . ?
C88 C87 C85 121.53(13) . . ?
C88 C87 H87 119.2 . . ?
C85 C87 H87 119.2 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C96 C93 C92 113.89(11) . . ?
C96 C93 C94 106.92(13) . . ?
C95 C93 C92 112.66(12) . . ?
C95 C93 C96 109.28(13) . . ?
C95 C93 C94 108.32(13) . . ?
C94 C93 C92 105.40(12) . . ?
C32 C30 H30 119.8 . . ?
C28 C30 C32 120.42(15) . . ?
C28 C30 H30 119.8 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.71(14) . . ?
C24 C23 H23 120.1 . . ?
C47 C52 H52 120.1 . . ?
C51 C52 C47 119.75(14) . . ?
C51 C52 H52 120.1 . . ?
C4 C3 H3A 120.2 . . ?
C4 C3 C1 119.68(14) . . ?
C1 C3 H3A 120.2 . . ?
C26 C25 H25 119.9 . . ?
C26 C25 C24 120.17(14) . . ?
C24 C25 H25 119.9 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C83 C84 C85 121.37(15) . . ?
C83 C84 C82 118.75(15) . . ?
C82 C84 C85 119.87(14) . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C31 C29 H29 120.2 . . ?
C27 C29 C31 119.68(15) . . ?
C27 C29 H29 120.2 . . ?
C59 C61 H61 119.3 . . ?
C63 C61 C59 121.41(13) . . ?
C63 C61 H61 119.3 . . ?
C3 C1 H1A 120.2 . . ?
C2 C1 C3 119.57(14) . . ?
C2 C1 H1A 120.2 . . ?
C49 C50 H50 119.9 . . ?
C49 C50 C51 120.15(14) . . ?
C51 C50 H50 119.9 . . ?
C66 C67 C70 112.34(13) . . ?
C66 C67 C69A 105.4(3) . . ?
C66 C67 C68A 114.5(3) . . ?
C68 C67 C66 112.54(14) . . ?
C68 C67 C70 109.19(16) . . ?
C68 C67 C69 109.53(17) . . ?
C69 C67 C66 105.80(13) . . ?
C69 C67 C70 107.24(17) . . ?
C70A C67 C66 114.3(3) . . ?
C70A C67 C69A 110.4(5) . . ?
C70A C67 C68A 111.4(5) . . ?
C68A C67 C69A 99.5(5) . . ?
C23 C24 C25 120.43(13) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C85 C86 H86 119.2 . . ?
C89 C86 C85 121.54(14) . . ?
C89 C86 H86 119.2 . . ?
C52 C51 C50 120.52(13) . . ?
C52 C51 H51 119.7 . . ?
C50 C51 H51 119.7 . . ?
C58 C56 H56 119.5 . . ?
C54 C56 C58 121.03(16) . . ?
C54 C56 H56 119.5 . . ?
C58 C57 H57 119.7 . . ?
C55 C57 C58 120.57(16) . . ?
C55 C57 H57 119.7 . . ?
C29 C27 H27 120.2 . . ?
C29 C27 C28 119.70(14) . . ?
C28 C27 H27 120.2 . . ?
C84 C83 H83 120.0 . . ?
C80 C83 C84 120.08(18) . . ?
C80 C83 H83 120.0 . . ?
C5 C2 C1 120.69(14) . . ?
C5 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C84 C82 H82 119.6 . . ?
C81 C82 C84 120.71(17) . . ?
C81 C82 H82 119.6 . . ?
C30 C28 C27 120.54(15) . . ?
C30 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C57 C55 H55 119.9 . . ?
C53 C55 C57 120.26(16) . . ?
C53 C55 H55 119.9 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C56 C54 H54 120.0 . . ?
C53 C54 C56 119.92(17) . . ?
C53 C54 H54 120.0 . . ?
C55 C53 H53 120.1 . . ?
C54 C53 C55 119.89(15) . . ?
C54 C53 H53 120.1 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C83 C80 H80 119.7 . . ?
C79 C80 C83 120.53(18) . . ?
C79 C80 H80 119.7 . . ?
C82 C81 H81 120.0 . . ?
C79 C81 C82 120.10(19) . . ?
C79 C81 H81 120.0 . . ?
C80 C79 H79 120.1 . . ?
C81 C79 C80 119.82(16) . . ?
C81 C79 H79 120.1 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70A H70D 109.5 . . ?
C67 C70A H70E 109.5 . . ?
C67 C70A H70F 109.5 . . ?
H70D C70A H70E 109.5 . . ?
H70D C70A H70F 109.5 . . ?
H70E C70A H70F 109.5 . . ?
C67 C69A H69D 109.5 . . ?
C67 C69A H69E 109.5 . . ?
C67 C69A H69F 109.5 . . ?
H69D C69A H69E 109.5 . . ?
H69D C69A H69F 109.5 . . ?
H69E C69A H69F 109.5 . . ?
C67 C68A H68D 109.5 . . ?
C67 C68A H68E 109.5 . . ?
C67 C68A H68F 109.5 . . ?
H68D C68A H68E 109.5 . . ?
H68D C68A H68F 109.5 . . ?
H68E C68A H68F 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
O1 C20 C21 C22 173.04(12) . . . . ?
O1 C20 C21 C26 -4.39(19) . . . . ?
O3 C46 C48 C47 172.50(12) . . . . ?
O3 C46 C48 C49 -4.64(19) . . . . ?
O7 C98 C100 C104 -4.96(19) . . . . ?
O7 C98 C100 C99 171.83(12) . . . . ?
O5 C72 C74 C75 2.76(19) . . . . ?
O5 C72 C74 C73 -174.04(12) . . . . ?
O4 C45 C47 C48 -170.60(12) . . . . ?
O4 C45 C47 C52 8.4(2) . . . . ?
O6 C71 C73 C74 172.66(12) . . . . ?
O6 C71 C73 C76 -6.56(19) . . . . ?
O2 C19 C22 C21 -171.18(13) . . . . ?
O2 C19 C22 C23 7.8(2) . . . . ?
N2 C46 C48 C47 -5.80(18) . . . . ?
N2 C46 C48 C49 177.06(12) . . . . ?
N2 C39 C40 C41 -55.12(15) . . . . ?
N2 C39 C45 O4 162.27(12) . . . . ?
N2 C39 C45 C47 -21.24(16) . . . . ?
N4 C98 C100 C104 176.89(12) . . . . ?
N4 C98 C100 C99 -6.31(18) . . . . ?
N4 C91 C97 O8 161.42(12) . . . . ?
N4 C91 C97 C99 -22.14(16) . . . . ?
N4 C91 C92 C93 -63.64(16) . . . . ?
N3 C72 C74 C75 179.90(12) . . . . ?
N3 C72 C74 C73 3.09(18) . . . . ?
N3 C65 C71 O6 -160.89(12) . . . . ?
N3 C65 C71 C73 23.48(16) . . . . ?
N3 C65 C66 C67 57.23(16) . . . . ?
N1 C20 C21 C22 -5.52(18) . . . . ?
N1 C20 C21 C26 177.04(12) . . . . ?
N1 C13 C19 O2 163.24(12) . . . . ?
N1 C13 C19 C22 -20.08(16) . . . . ?
C36 C38 C39 N2 -5.75(17) . . . . ?
C36 C38 C39 C40 113.60(13) . . . . ?
C36 C38 C39 C45 -126.16(13) . . . . ?
C36 C38 C37 C35 1.4(2) . . . . ?
C11 C12 C13 N1 -3.65(17) . . . . ?
C11 C12 C13 C14 115.29(13) . . . . ?
C11 C12 C13 C19 -124.45(13) . . . . ?
C11 C12 C10 C9 0.8(2) . . . . ?
C12 C11 C8 C7 0.6(2) . . . . ?
C12 C13 C19 O2 -77.19(15) . . . . ?
C12 C13 C19 C22 99.49(13) . . . . ?
C38 C36 C34 C33 0.7(2) . . . . ?
C38 C39 C40 C41 -175.05(11) . . . . ?
C38 C39 C45 O4 -78.39(14) . . . . ?
C38 C39 C45 C47 98.11(13) . . . . ?
C72 N3 C65 C64 92.77(15) . . . . ?
C72 N3 C65 C71 -25.39(18) . . . . ?
C72 N3 C65 C66 -150.12(13) . . . . ?
C72 C74 C75 C78 -177.08(12) . . . . ?
C72 C74 C73 C71 -2.46(18) . . . . ?
C72 C74 C73 C76 176.76(12) . . . . ?
C74 C75 C78 C77 0.3(2) . . . . ?
C74 C73 C76 C77 0.2(2) . . . . ?
C98 N4 C91 C90 -98.53(15) . . . . ?
C98 N4 C91 C97 19.29(18) . . . . ?
C98 N4 C91 C92 145.25(13) . . . . ?
C98 C100 C104 C103 177.32(12) . . . . ?
C98 C100 C99 C97 1.52(19) . . . . ?
C98 C100 C99 C101 -177.27(12) . . . . ?
C20 N1 C13 C12 -99.11(15) . . . . ?
C20 N1 C13 C14 142.44(13) . . . . ?
C20 N1 C13 C19 17.69(18) . . . . ?
C20 C21 C22 C19 1.27(19) . . . . ?
C20 C21 C22 C23 -177.75(12) . . . . ?
C20 C21 C26 C25 177.54(12) . . . . ?
C100 C104 C103 C102 -0.1(2) . . . . ?
C100 C99 C97 O8 -170.11(12) . . . . ?
C100 C99 C97 C91 13.50(18) . . . . ?
C100 C99 C101 C102 0.1(2) . . . . ?
C64 C62 C60 C59 0.4(2) . . . . ?
C64 C65 C71 O6 79.24(14) . . . . ?
C64 C65 C71 C73 -96.39(13) . . . . ?
C64 C65 C66 C67 176.10(12) . . . . ?
C64 C63 C61 C59 0.7(2) . . . . ?
C33 C32 C31 C29 -177.60(13) . . . . ?
C33 C32 C30 C28 177.71(14) . . . . ?
C33 C35 C37 C38 0.7(2) . . . . ?
C46 N2 C39 C38 -97.75(15) . . . . ?
C46 N2 C39 C40 143.32(13) . . . . ?
C46 N2 C39 C45 18.65(18) . . . . ?
C46 C48 C47 C45 1.29(19) . . . . ?
C46 C48 C47 C52 -177.74(12) . . . . ?
C46 C48 C49 C50 177.58(12) . . . . ?
C90 C88 C87 C85 0.0(2) . . . . ?
C90 C91 C97 O8 -79.12(15) . . . . ?
C90 C91 C97 C99 97.33(13) . . . . ?
C90 C91 C92 C93 178.52(12) . . . . ?
C90 C89 C86 C85 -0.9(3) . . . . ?
C32 C33 C34 C36 -177.51(12) . . . . ?
C32 C33 C35 C37 176.82(13) . . . . ?
C32 C31 C29 C27 -0.2(2) . . . . ?
C32 C30 C28 C27 0.0(3) . . . . ?
C7 C6 C4 C3 -177.38(13) . . . . ?
C7 C6 C5 C2 177.43(14) . . . . ?
C7 C9 C10 C12 0.8(2) . . . . ?
C34 C36 C38 C39 178.58(12) . . . . ?
C34 C36 C38 C37 -2.08(19) . . . . ?
C34 C33 C32 C31 -134.39(14) . . . . ?
C34 C33 C32 C30 47.46(19) . . . . ?
C34 C33 C35 C37 -2.1(2) . . . . ?
C75 C74 C73 C71 -179.22(12) . . . . ?
C75 C74 C73 C76 0.01(19) . . . . ?
C39 N2 C46 O3 176.25(12) . . . . ?
C39 N2 C46 C48 -5.47(19) . . . . ?
C39 C38 C37 C35 -179.26(13) . . . . ?
C39 C40 C41 C43 -51.89(16) . . . . ?
C39 C40 C41 C42 71.55(16) . . . . ?
C39 C40 C41 C44 -171.21(11) . . . . ?
C39 C45 C47 C48 12.96(18) . . . . ?
C39 C45 C47 C52 -168.01(12) . . . . ?
C6 C7 C8 C11 -178.15(12) . . . . ?
C6 C7 C9 C10 177.44(13) . . . . ?
C6 C4 C3 C1 0.0(2) . . . . ?
C6 C5 C2 C1 0.0(2) . . . . ?
C88 C90 C91 N4 -23.11(16) . . . . ?
C88 C90 C91 C97 -144.06(12) . . . . ?
C88 C90 C91 C92 94.12(14) . . . . ?
C88 C90 C89 C86 0.5(2) . . . . ?
C62 C64 C65 N3 25.22(16) . . . . ?
C62 C64 C65 C71 146.27(12) . . . . ?
C62 C64 C65 C66 -93.65(14) . . . . ?
C62 C64 C63 C61 0.4(2) . . . . ?
C14 C13 C19 O2 40.33(17) . . . . ?
C14 C13 C19 C22 -142.99(12) . . . . ?
C8 C11 C12 C13 179.30(12) . . . . ?
C8 C11 C12 C10 -1.52(19) . . . . ?
C8 C7 C6 C4 -136.36(14) . . . . ?
C8 C7 C6 C5 45.54(19) . . . . ?
C8 C7 C9 C10 -1.7(2) . . . . ?
C104 C100 C99 C97 178.26(12) . . . . ?
C104 C100 C99 C101 -0.52(19) . . . . ?
C104 C103 C102 C101 -0.4(2) . . . . ?
C91 N4 C98 O7 176.51(12) . . . . ?
C91 N4 C98 C100 -5.37(19) . . . . ?
C91 C90 C88 C87 -176.81(13) . . . . ?
C91 C90 C89 C86 177.18(14) . . . . ?
C91 C92 C93 C96 45.01(18) . . . . ?
C91 C92 C93 C95 -80.18(17) . . . . ?
C91 C92 C93 C94 161.90(13) . . . . ?
C99 C100 C104 C103 0.5(2) . . . . ?
C99 C101 C102 C103 0.3(2) . . . . ?
C13 N1 C20 O1 176.28(12) . . . . ?
C13 N1 C20 C21 -5.17(19) . . . . ?
C13 C12 C10 C9 -179.99(13) . . . . ?
C13 C14 C15 C18 -54.32(16) . . . . ?
C13 C14 C15 C17 -173.19(12) . . . . ?
C13 C14 C15 C16 69.98(16) . . . . ?
C13 C19 C22 C21 12.20(18) . . . . ?
C13 C19 C22 C23 -168.79(12) . . . . ?
C4 C6 C5 C2 -0.7(2) . . . . ?
C4 C3 C1 C2 -0.8(2) . . . . ?
C65 N3 C72 O5 -170.46(12) . . . . ?
C65 N3 C72 C74 12.48(19) . . . . ?
C65 C64 C62 C60 175.73(12) . . . . ?
C65 C64 C63 C61 -176.21(14) . . . . ?
C65 C71 C73 C74 -11.76(18) . . . . ?
C65 C71 C73 C76 169.02(12) . . . . ?
C65 C66 C67 C68 -76.5(2) . . . . ?
C65 C66 C67 C70 47.3(2) . . . . ?
C65 C66 C67 C69 163.97(17) . . . . ?
C65 C66 C67 C70A 84.0(6) . . . . ?
C65 C66 C67 C69A -154.5(5) . . . . ?
C65 C66 C67 C68A -46.2(5) . . . . ?
C97 C91 C92 C93 61.20(16) . . . . ?
C97 C99 C101 C102 -178.68(12) . . . . ?
C48 C47 C52 C51 0.3(2) . . . . ?
C48 C49 C50 C51 0.2(2) . . . . ?
C40 C39 C45 O4 39.34(17) . . . . ?
C40 C39 C45 C47 -144.17(11) . . . . ?
C92 C91 C97 O8 38.34(17) . . . . ?
C92 C91 C97 C99 -145.21(11) . . . . ?
C19 C22 C23 C24 -178.88(12) . . . . ?
C45 C39 C40 C41 69.22(15) . . . . ?
C45 C47 C52 C51 -178.76(12) . . . . ?
C71 C65 C66 C67 -67.22(16) . . . . ?
C71 C73 C76 C77 179.39(12) . . . . ?
C21 C22 C23 C24 0.1(2) . . . . ?
C21 C26 C25 C24 0.4(2) . . . . ?
C66 C65 C71 O6 -37.47(17) . . . . ?
C66 C65 C71 C73 146.90(11) . . . . ?
C47 C48 C49 C50 0.4(2) . . . . ?
C47 C52 C51 C50 0.3(2) . . . . ?
C22 C21 C26 C25 0.1(2) . . . . ?
C22 C23 C24 C25 0.3(2) . . . . ?
C31 C32 C30 C28 -0.5(2) . . . . ?
C31 C29 C27 C28 -0.4(2) . . . . ?
C35 C33 C32 C31 46.71(19) . . . . ?
C35 C33 C32 C30 -131.44(15) . . . . ?
C35 C33 C34 C36 1.42(19) . . . . ?
C59 C58 C56 C54 175.15(14) . . . . ?
C59 C58 C57 C55 -176.00(14) . . . . ?
C73 C74 C75 C78 -0.2(2) . . . . ?
C76 C77 C78 C75 -0.2(2) . . . . ?
C101 C99 C97 O8 8.68(19) . . . . ?
C101 C99 C97 C91 -167.71(12) . . . . ?
C58 C59 C60 C62 -176.21(13) . . . . ?
C58 C59 C61 C63 175.67(14) . . . . ?
C58 C56 C54 C53 0.8(2) . . . . ?
C58 C57 C55 C53 1.0(2) . . . . ?
C9 C7 C6 C4 44.57(19) . . . . ?
C9 C7 C6 C5 -133.54(15) . . . . ?
C9 C7 C8 C11 0.95(19) . . . . ?
C78 C77 C76 C73 -0.1(2) . . . . ?
C37 C38 C39 N2 174.93(12) . . . . ?
C37 C38 C39 C40 -65.73(15) . . . . ?
C37 C38 C39 C45 54.51(15) . . . . ?
C85 C84 C83 C80 177.96(15) . . . . ?
C85 C84 C82 C81 -177.28(15) . . . . ?
C63 C64 C62 C60 -1.0(2) . . . . ?
C63 C64 C65 N3 -158.23(13) . . . . ?
C63 C64 C65 C71 -37.18(17) . . . . ?
C63 C64 C65 C66 82.90(16) . . . . ?
C60 C59 C58 C56 35.1(2) . . . . ?
C60 C59 C58 C57 -147.73(15) . . . . ?
C60 C59 C61 C63 -1.2(2) . . . . ?
C26 C21 C22 C19 178.67(12) . . . . ?
C26 C21 C22 C23 -0.3(2) . . . . ?
C26 C25 C24 C23 -0.6(2) . . . . ?
C10 C12 C13 N1 177.18(12) . . . . ?
C10 C12 C13 C14 -63.87(15) . . . . ?
C10 C12 C13 C19 56.39(16) . . . . ?
C49 C48 C47 C45 178.41(12) . . . . ?
C49 C48 C47 C52 -0.6(2) . . . . ?
C49 C50 C51 C52 -0.5(2) . . . . ?
C5 C6 C4 C3 0.8(2) . . . . ?
C15 C14 C13 N1 -55.35(15) . . . . ?
C15 C14 C13 C12 -174.96(11) . . . . ?
C15 C14 C13 C19 69.18(15) . . . . ?
C89 C90 C88 C87 -0.1(2) . . . . ?
C89 C90 C91 N4 160.33(13) . . . . ?
C89 C90 C91 C97 39.38(17) . . . . ?
C89 C90 C91 C92 -82.44(16) . . . . ?
C87 C85 C84 C83 145.33(15) . . . . ?
C87 C85 C84 C82 -36.2(2) . . . . ?
C87 C85 C86 C89 0.8(2) . . . . ?
C30 C32 C31 C29 0.6(2) . . . . ?
C3 C1 C2 C5 0.8(3) . . . . ?
C84 C85 C87 C88 177.80(13) . . . . ?
C84 C85 C86 C89 -177.36(15) . . . . ?
C84 C83 C80 C79 -0.8(3) . . . . ?
C84 C82 C81 C79 -0.7(3) . . . . ?
C29 C27 C28 C30 0.5(3) . . . . ?
C61 C59 C58 C56 -141.68(15) . . . . ?
C61 C59 C58 C57 35.5(2) . . . . ?
C61 C59 C60 C62 0.7(2) . . . . ?
C86 C85 C87 C88 -0.4(2) . . . . ?
C86 C85 C84 C83 -36.6(2) . . . . ?
C86 C85 C84 C82 141.87(16) . . . . ?
C56 C58 C57 C55 1.2(2) . . . . ?
C56 C54 C53 C55 1.5(2) . . . . ?
C57 C58 C56 C54 -2.1(2) . . . . ?
C57 C55 C53 C54 -2.3(3) . . . . ?
C83 C84 C82 C81 1.2(2) . . . . ?
C83 C80 C79 C81 1.3(3) . . . . ?
C82 C84 C83 C80 -0.5(2) . . . . ?
C82 C81 C79 C80 -0.6(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
