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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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#######################################################################

data_mo_lq_spiro_p_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2303140'
loop_
_audit_author_name
_audit_author_address
'xingwen pu'
;Sichuan University
China
;
_audit_update_record             
;
2023-10-24 deposited with the CCDC.	2024-06-04 downloaded from the CCDC.
;
_audit_creation_date             2022-11-08
_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         'C49 H32'
_chemical_formula_sum            'C49 H32'
_chemical_formula_weight         620.74
_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 0.0033 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'

_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                   9.9178(5)
_cell_length_b                   13.3016(8)
_cell_length_c                   14.7232(9)
_cell_angle_alpha                68.269(2)
_cell_angle_beta                 83.486(2)
_cell_angle_gamma                69.787(2)
_cell_volume                     1692.94(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6923
_cell_measurement_temperature    280(2)
_cell_measurement_theta_max      27.184
_cell_measurement_theta_min      2.308
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.973
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1403 before and 0.0782 after correction.
The Ratio of minimum to maximum transmission is 0.8242.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0995
_diffrn_reflns_av_unetI/netI     0.0732
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            40814
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.526
_diffrn_reflns_theta_min         2.307
_diffrn_ambient_temperature      280.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_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                4552
_reflns_number_total             7781
_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       ?
_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  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7781
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1127
_refine_ls_R_factor_gt           0.0603
_refine_ls_restrained_S_all      1.036
_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)+(0.0632P)²+0.4340P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1433
_refine_ls_wR_factor_ref         0.1720
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C12(H12), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32),
 C33(H33), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46),
  C47(H47)
;
_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
C49 C 0.7055(2) 0.65098(15) 0.27692(13) 0.0395(4) Uani 1 1 d . . . . .
C48 C 0.87263(19) 0.74859(15) 0.23383(14) 0.0407(4) Uani 1 1 d . . . . .
C1 C 0.6605(3) 0.0502(2) 0.26979(18) 0.0678(7) Uani 1 1 d . . . . .
H1 H 0.6971 -0.0239 0.2690 0.081 Uiso 1 1 calc R U . . .
C2 C 0.7488(3) 0.1150(2) 0.25300(18) 0.0637(6) Uani 1 1 d . . . . .
H2 H 0.8458 0.0843 0.2414 0.076 Uiso 1 1 calc R U . . .
C3 C 0.6943(2) 0.22584(18) 0.25316(16) 0.0532(5) Uani 1 1 d . . . . .
H3 H 0.7551 0.2690 0.2410 0.064 Uiso 1 1 calc R U . . .
C4 C 0.5503(2) 0.27349(17) 0.27120(14) 0.0440(5) Uani 1 1 d . . . . .
C5 C 0.4900(2) 0.39309(16) 0.27009(14) 0.0426(4) Uani 1 1 d . . . . .
C6 C 0.5723(2) 0.44355(16) 0.29815(14) 0.0429(4) Uani 1 1 d . . . . .
H6 H 0.6677 0.4015 0.3171 0.051 Uiso 1 1 calc R U . . .
C7 C 0.5160(2) 0.55480(16) 0.29857(14) 0.0447(5) Uani 1 1 d . . . . .
C8 C 0.6068(2) 0.60290(16) 0.33403(14) 0.0442(5) Uani 1 1 d . . . . .
C9 C 0.79082(19) 0.69277(15) 0.31430(13) 0.0395(4) Uani 1 1 d . . . . .
C10 C 0.7821(2) 0.68257(16) 0.41272(14) 0.0440(5) Uani 1 1 d . . . . .
C11 C 0.8760(2) 0.71710(17) 0.45906(14) 0.0461(5) Uani 1 1 d . . . . .
C12 C 0.8164(2) 0.80379(17) 0.49675(14) 0.0470(5) Uani 1 1 d . . . . .
H12 H 0.7178 0.8417 0.4908 0.056 Uiso 1 1 calc R U . . .
C13 C 0.9009(2) 0.83566(19) 0.54344(15) 0.0531(5) Uani 1 1 d . . . . .
C14 C 0.8336(3) 0.9296(2) 0.58225(18) 0.0614(6) Uani 1 1 d . . . . .
C15 C 0.8747(3) 0.9212(3) 0.6721(2) 0.0940(10) Uani 1 1 d . . . . .
H15 H 0.9474 0.8566 0.7085 0.113 Uiso 1 1 calc R U . . .
C16 C 0.8077(5) 1.0089(4) 0.7083(3) 0.1193(14) Uani 1 1 d . . . . .
H16 H 0.8358 1.0022 0.7690 0.143 Uiso 1 1 calc R U . . .
C17 C 0.7017(5) 1.1044(4) 0.6560(4) 0.1180(15) Uani 1 1 d . . . . .
H17 H 0.6569 1.1624 0.6810 0.142 Uiso 1 1 calc R U . . .
C18 C 0.4638(3) 0.20572(19) 0.28897(17) 0.0585(6) Uani 1 1 d . . . . .
H18 H 0.3670 0.2350 0.3020 0.070 Uiso 1 1 calc R U . . .
C19 C 0.5188(3) 0.0957(2) 0.28766(19) 0.0699(7) Uani 1 1 d . . . . .
H19 H 0.4585 0.0522 0.2991 0.084 Uiso 1 1 calc R U . . .
C20 C 0.3737(3) 0.61626(19) 0.27020(19) 0.0624(6) Uani 1 1 d . . . . .
H20 H 0.3335 0.6905 0.2706 0.075 Uiso 1 1 calc R U . . .
C21 C 0.2916(3) 0.5683(2) 0.24151(19) 0.0661(7) Uani 1 1 d . . . . .
H21 H 0.1965 0.6107 0.2220 0.079 Uiso 1 1 calc R U . . .
C22 C 0.3481(2) 0.45843(18) 0.24117(16) 0.0525(5) Uani 1 1 d . . . . .
H22 H 0.2909 0.4275 0.2214 0.063 Uiso 1 1 calc R U . . .
C23 C 1.0478(3) 0.7777(2) 0.55132(19) 0.0692(7) Uani 1 1 d . . . . .
H23 H 1.1062 0.7975 0.5822 0.083 Uiso 1 1 calc R U . . .
C24 C 1.1082(3) 0.6915(2) 0.5141(2) 0.0742(7) Uani 1 1 d . . . . .
H24 H 1.2069 0.6539 0.5197 0.089 Uiso 1 1 calc R U . . .
C25 C 1.0233(2) 0.6602(2) 0.46852(17) 0.0622(6) Uani 1 1 d . . . . .
H25 H 1.0646 0.6012 0.4442 0.075 Uiso 1 1 calc R U . . .
C26 C 0.6614(4) 1.1146(3) 0.5667(3) 0.1029(11) Uani 1 1 d . . . . .
H26 H 0.5903 1.1804 0.5300 0.123 Uiso 1 1 calc R U . . .
C27 C 0.7256(3) 1.0274(2) 0.5304(2) 0.0772(8) Uani 1 1 d . . . . .
H27 H 0.6957 1.0346 0.4700 0.093 Uiso 1 1 calc R U . . .
C28 C 0.6793(3) 0.63865(19) 0.46812(15) 0.0568(6) Uani 1 1 d . . . . .
H28 H 0.6682 0.6340 0.5330 0.068 Uiso 1 1 calc R U . . .
C29 C 0.5925(3) 0.60148(19) 0.42997(16) 0.0584(6) Uani 1 1 d . . . . .
H29 H 0.5228 0.5748 0.4692 0.070 Uiso 1 1 calc R U . . .
C30 C 0.9659(2) 0.80879(17) 0.22878(16) 0.0487(5) Uani 1 1 d . . . . .
H30 H 0.9883 0.8176 0.2844 0.058 Uiso 1 1 calc R U . . .
C31 C 1.0244(2) 0.85521(18) 0.13931(18) 0.0570(6) Uani 1 1 d . . . . .
H31 H 1.0868 0.8951 0.1354 0.068 Uiso 1 1 calc R U . . .
C32 C 0.9919(2) 0.84332(19) 0.05610(17) 0.0592(6) Uani 1 1 d . . . . .
H32 H 1.0336 0.8741 -0.0029 0.071 Uiso 1 1 calc R U . . .
C33 C 0.8975(2) 0.78584(19) 0.05974(16) 0.0531(5) Uani 1 1 d . . . . .
H33 H 0.8742 0.7786 0.0035 0.064 Uiso 1 1 calc R U . . .
C34 C 0.8385(2) 0.73940(16) 0.14842(14) 0.0428(4) Uani 1 1 d . . . . .
C35 C 0.7280(2) 0.67911(17) 0.16718(14) 0.0440(5) Uani 1 1 d . . . . .
C36 C 0.7722(2) 0.5805(2) 0.12908(16) 0.0558(6) Uani 1 1 d . . . . .
C37 C 0.6708(3) 0.6037(2) 0.05769(17) 0.0673(7) Uani 1 1 d . . . . .
C38 C 0.5592(3) 0.7120(3) 0.04587(17) 0.0671(7) Uani 1 1 d . . . . .
C39 C 0.5888(2) 0.7572(2) 0.10870(14) 0.0522(5) Uani 1 1 d . . . . .
C40 C 0.5004(2) 0.8614(2) 0.11250(18) 0.0658(6) Uani 1 1 d . . . . .
H40 H 0.5217 0.8910 0.1552 0.079 Uiso 1 1 calc R U . . .
C41 C 0.3798(3) 0.9216(3) 0.0523(2) 0.0856(9) Uani 1 1 d . . . . .
H41 H 0.3193 0.9919 0.0543 0.103 Uiso 1 1 calc R U . . .
C42 C 0.3502(3) 0.8777(4) -0.0094(2) 0.0978(11) Uani 1 1 d . . . . .
H42 H 0.2689 0.9196 -0.0496 0.117 Uiso 1 1 calc R U . . .
C43 C 0.4350(3) 0.7736(3) -0.01550(19) 0.0906(10) Uani 1 1 d . . . . .
H43 H 0.4117 0.7450 -0.0582 0.109 Uiso 1 1 calc R U . . .
C44 C 0.6924(4) 0.5264(3) 0.0105(2) 0.0972(10) Uani 1 1 d . . . . .
H44 H 0.6265 0.5392 -0.0361 0.117 Uiso 1 1 calc R U . . .
C45 C 0.8127(5) 0.4310(3) 0.0338(3) 0.1052(12) Uani 1 1 d . . . . .
H45 H 0.8270 0.3794 0.0021 0.126 Uiso 1 1 calc R U . . .
C46 C 0.9130(4) 0.4085(3) 0.1020(3) 0.0944(10) Uani 1 1 d . . . . .
H46 H 0.9940 0.3432 0.1153 0.113 Uiso 1 1 calc R U . . .
C47 C 0.8921(3) 0.4857(2) 0.1522(2) 0.0730(7) Uani 1 1 d . . . . .
H47 H 0.9579 0.4720 0.1992 0.088 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
C49 C8 1.387(3) . ?
C49 C9 1.409(2) . ?
C49 C35 1.526(3) . ?
C48 C9 1.470(3) . ?
C48 C30 1.398(3) . ?
C48 C34 1.397(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.373(3) . ?
C1 C19 1.363(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.384(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.387(3) . ?
C4 C5 1.488(3) . ?
C4 C18 1.388(3) . ?
C5 C6 1.396(2) . ?
C5 C22 1.390(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.392(3) . ?
C7 C8 1.498(3) . ?
C7 C20 1.385(3) . ?
C8 C29 1.397(3) . ?
C9 C10 1.400(3) . ?
C10 C11 1.488(3) . ?
C10 C28 1.385(3) . ?
C11 C12 1.384(3) . ?
C11 C25 1.389(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.395(3) . ?
C13 C14 1.483(3) . ?
C13 C23 1.388(3) . ?
C14 C15 1.382(3) . ?
C14 C27 1.382(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.390(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.359(6) . ?
C17 H17 0.9300 . ?
C17 C26 1.363(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.380(3) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.373(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.374(3) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.375(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.382(3) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.381(4) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.382(3) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.387(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.378(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.385(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.381(3) . ?
C34 C35 1.514(3) . ?
C35 C36 1.523(3) . ?
C35 C39 1.530(3) . ?
C36 C37 1.413(3) . ?
C36 C47 1.362(3) . ?
C37 C38 1.444(4) . ?
C37 C44 1.390(4) . ?
C38 C39 1.379(3) . ?
C38 C43 1.418(4) . ?
C39 C40 1.378(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.382(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.350(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.380(5) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C44 C45 1.369(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.373(5) . ?
C46 H46 0.9300 . ?
C46 C47 1.423(4) . ?
C47 H47 0.9300 . ?

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
C8 C49 C9 121.94(17) . . ?
C8 C49 C35 127.64(16) . . ?
C9 C49 C35 110.08(16) . . ?
C30 C48 C9 132.65(18) . . ?
C34 C48 C9 108.19(16) . . ?
C34 C48 C30 119.09(18) . . ?
C2 C1 H1 120.4 . . ?
C19 C1 H1 120.4 . . ?
C19 C1 C2 119.3(2) . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.5(2) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.0(2) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 121.53(18) . . ?
C3 C4 C18 117.35(19) . . ?
C18 C4 C5 121.11(19) . . ?
C6 C5 C4 121.72(17) . . ?
C22 C5 C4 120.62(17) . . ?
C22 C5 C6 117.66(18) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 C5 122.01(18) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 C8 119.89(18) . . ?
C20 C7 C6 118.33(18) . . ?
C20 C7 C8 121.71(18) . . ?
C49 C8 C7 124.07(17) . . ?
C49 C8 C29 116.54(17) . . ?
C29 C8 C7 119.38(18) . . ?
C49 C9 C48 108.71(16) . . ?
C10 C9 C49 120.37(18) . . ?
C10 C9 C48 130.83(17) . . ?
C9 C10 C11 123.40(18) . . ?
C28 C10 C9 117.16(17) . . ?
C28 C10 C11 119.44(18) . . ?
C12 C11 C10 120.14(18) . . ?
C12 C11 C25 119.10(18) . . ?
C25 C11 C10 120.72(18) . . ?
C11 C12 H12 119.2 . . ?
C11 C12 C13 121.54(19) . . ?
C13 C12 H12 119.2 . . ?
C12 C13 C14 120.1(2) . . ?
C23 C13 C12 118.08(19) . . ?
C23 C13 C14 121.85(19) . . ?
C15 C14 C13 121.2(3) . . ?
C27 C14 C13 120.9(2) . . ?
C27 C14 C15 117.9(2) . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.3(3) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.7(3) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C26 119.6(3) . . ?
C26 C17 H17 120.2 . . ?
C4 C18 H18 119.4 . . ?
C19 C18 C4 121.2(2) . . ?
C19 C18 H18 119.4 . . ?
C1 C19 C18 120.6(2) . . ?
C1 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C7 C20 H20 119.8 . . ?
C21 C20 C7 120.4(2) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.5 . . ?
C20 C21 C22 120.9(2) . . ?
C22 C21 H21 119.5 . . ?
C5 C22 H22 119.7 . . ?
C21 C22 C5 120.69(19) . . ?
C21 C22 H22 119.7 . . ?
C13 C23 H23 119.5 . . ?
C24 C23 C13 120.9(2) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.5(2) . . ?
C25 C24 H24 119.8 . . ?
C11 C25 H25 120.1 . . ?
C24 C25 C11 119.9(2) . . ?
C24 C25 H25 120.1 . . ?
C17 C26 H26 119.9 . . ?
C17 C26 C27 120.2(4) . . ?
C27 C26 H26 119.9 . . ?
C14 C27 H27 119.4 . . ?
C26 C27 C14 121.1(3) . . ?
C26 C27 H27 119.4 . . ?
C10 C28 H28 119.0 . . ?
C29 C28 C10 121.99(19) . . ?
C29 C28 H28 119.0 . . ?
C8 C29 H29 119.1 . . ?
C28 C29 C8 121.7(2) . . ?
C28 C29 H29 119.1 . . ?
C48 C30 H30 120.6 . . ?
C31 C30 C48 118.9(2) . . ?
C31 C30 H30 120.6 . . ?
C30 C31 H31 119.4 . . ?
C32 C31 C30 121.3(2) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.4(2) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 120.6 . . ?
C34 C33 C32 118.8(2) . . ?
C34 C33 H33 120.6 . . ?
C48 C34 C35 111.31(17) . . ?
C33 C34 C48 121.54(18) . . ?
C33 C34 C35 127.09(18) . . ?
C49 C35 C39 111.72(16) . . ?
C34 C35 C49 101.69(15) . . ?
C34 C35 C36 113.17(16) . . ?
C34 C35 C39 111.65(16) . . ?
C36 C35 C49 117.74(17) . . ?
C36 C35 C39 101.26(16) . . ?
C37 C36 C35 109.1(2) . . ?
C47 C36 C35 128.5(2) . . ?
C47 C36 C37 122.3(2) . . ?
C36 C37 C38 109.89(19) . . ?
C44 C37 C36 119.0(3) . . ?
C44 C37 C38 131.1(3) . . ?
C39 C38 C37 108.4(2) . . ?
C39 C38 C43 119.3(3) . . ?
C43 C38 C37 132.3(3) . . ?
C38 C39 C35 111.3(2) . . ?
C40 C39 C35 127.49(19) . . ?
C40 C39 C38 121.2(2) . . ?
C39 C40 H40 120.3 . . ?
C39 C40 C41 119.4(3) . . ?
C41 C40 H40 120.3 . . ?
C40 C41 H41 120.2 . . ?
C42 C41 C40 119.7(3) . . ?
C42 C41 H41 120.2 . . ?
C41 C42 H42 118.5 . . ?
C41 C42 C43 123.0(3) . . ?
C43 C42 H42 118.5 . . ?
C38 C43 H43 121.3 . . ?
C42 C43 C38 117.4(3) . . ?
C42 C43 H43 121.3 . . ?
C37 C44 H44 120.6 . . ?
C45 C44 C37 118.7(3) . . ?
C45 C44 H44 120.6 . . ?
C44 C45 H45 118.6 . . ?
C44 C45 C46 122.7(3) . . ?
C46 C45 H45 118.6 . . ?
C45 C46 H46 120.3 . . ?
C45 C46 C47 119.5(3) . . ?
C47 C46 H46 120.3 . . ?
C36 C47 C46 117.7(3) . . ?
C36 C47 H47 121.1 . . ?
C46 C47 H47 121.1 . . ?

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
C49 C8 C29 C28 -4.4(3) . . . . ?
C49 C9 C10 C11 175.53(17) . . . . ?
C49 C9 C10 C28 -5.0(3) . . . . ?
C49 C35 C36 C37 123.0(2) . . . . ?
C49 C35 C36 C47 -60.4(3) . . . . ?
C49 C35 C39 C38 -127.13(19) . . . . ?
C49 C35 C39 C40 54.2(3) . . . . ?
C48 C9 C10 C11 -8.5(3) . . . . ?
C48 C9 C10 C28 171.01(19) . . . . ?
C48 C30 C31 C32 0.2(3) . . . . ?
C48 C34 C35 C49 -1.6(2) . . . . ?
C48 C34 C35 C36 -128.88(18) . . . . ?
C48 C34 C35 C39 117.64(18) . . . . ?
C1 C2 C3 C4 0.7(3) . . . . ?
C2 C1 C19 C18 0.0(4) . . . . ?
C2 C3 C4 C5 -179.06(19) . . . . ?
C2 C3 C4 C18 0.0(3) . . . . ?
C3 C4 C5 C6 -31.6(3) . . . . ?
C3 C4 C5 C22 148.6(2) . . . . ?
C3 C4 C18 C19 -0.7(3) . . . . ?
C4 C5 C6 C7 -179.09(18) . . . . ?
C4 C5 C22 C21 179.0(2) . . . . ?
C4 C18 C19 C1 0.7(4) . . . . ?
C5 C4 C18 C19 178.4(2) . . . . ?
C5 C6 C7 C8 176.99(18) . . . . ?
C5 C6 C7 C20 0.1(3) . . . . ?
C6 C5 C22 C21 -0.7(3) . . . . ?
C6 C7 C8 C49 82.9(2) . . . . ?
C6 C7 C8 C29 -97.8(2) . . . . ?
C6 C7 C20 C21 -0.7(3) . . . . ?
C7 C8 C29 C28 176.2(2) . . . . ?
C7 C20 C21 C22 0.6(4) . . . . ?
C8 C49 C9 C48 -174.21(17) . . . . ?
C8 C49 C9 C10 2.6(3) . . . . ?
C8 C49 C35 C34 174.58(18) . . . . ?
C8 C49 C35 C36 -61.2(3) . . . . ?
C8 C49 C35 C39 55.4(3) . . . . ?
C8 C7 C20 C21 -177.6(2) . . . . ?
C9 C49 C8 C7 -178.54(18) . . . . ?
C9 C49 C8 C29 2.1(3) . . . . ?
C9 C49 C35 C34 1.1(2) . . . . ?
C9 C49 C35 C36 125.37(19) . . . . ?
C9 C49 C35 C39 -118.08(18) . . . . ?
C9 C48 C30 C31 -178.04(19) . . . . ?
C9 C48 C34 C33 178.96(17) . . . . ?
C9 C48 C34 C35 1.5(2) . . . . ?
C9 C10 C11 C12 117.5(2) . . . . ?
C9 C10 C11 C25 -65.0(3) . . . . ?
C9 C10 C28 C29 2.8(3) . . . . ?
C10 C11 C12 C13 177.91(19) . . . . ?
C10 C11 C25 C24 -178.3(2) . . . . ?
C10 C28 C29 C8 2.0(4) . . . . ?
C11 C10 C28 C29 -177.7(2) . . . . ?
C11 C12 C13 C14 179.5(2) . . . . ?
C11 C12 C13 C23 0.0(3) . . . . ?
C12 C11 C25 C24 -0.7(4) . . . . ?
C12 C13 C14 C15 138.4(3) . . . . ?
C12 C13 C14 C27 -40.3(3) . . . . ?
C12 C13 C23 C24 0.0(4) . . . . ?
C13 C14 C15 C16 -178.4(3) . . . . ?
C13 C14 C27 C26 179.3(2) . . . . ?
C13 C23 C24 C25 -0.4(4) . . . . ?
C14 C13 C23 C24 -179.5(2) . . . . ?
C14 C15 C16 C17 -0.4(5) . . . . ?
C15 C14 C27 C26 0.5(4) . . . . ?
C15 C16 C17 C26 -0.5(6) . . . . ?
C16 C17 C26 C27 1.4(5) . . . . ?
C17 C26 C27 C14 -1.4(5) . . . . ?
C18 C4 C5 C6 149.3(2) . . . . ?
C18 C4 C5 C22 -30.4(3) . . . . ?
C19 C1 C2 C3 -0.7(4) . . . . ?
C20 C7 C8 C49 -100.3(3) . . . . ?
C20 C7 C8 C29 79.0(3) . . . . ?
C20 C21 C22 C5 0.1(4) . . . . ?
C22 C5 C6 C7 0.6(3) . . . . ?
C23 C13 C14 C15 -42.1(4) . . . . ?
C23 C13 C14 C27 139.2(3) . . . . ?
C23 C24 C25 C11 0.7(4) . . . . ?
C25 C11 C12 C13 0.4(3) . . . . ?
C27 C14 C15 C16 0.4(4) . . . . ?
C28 C10 C11 C12 -62.0(3) . . . . ?
C28 C10 C11 C25 115.5(2) . . . . ?
C30 C48 C9 C49 176.04(19) . . . . ?
C30 C48 C9 C10 -0.3(3) . . . . ?
C30 C48 C34 C33 1.7(3) . . . . ?
C30 C48 C34 C35 -175.77(16) . . . . ?
C30 C31 C32 C33 1.1(3) . . . . ?
C31 C32 C33 C34 -0.9(3) . . . . ?
C32 C33 C34 C48 -0.4(3) . . . . ?
C32 C33 C34 C35 176.60(19) . . . . ?
C33 C34 C35 C49 -178.89(19) . . . . ?
C33 C34 C35 C36 53.8(3) . . . . ?
C33 C34 C35 C39 -59.6(3) . . . . ?
C34 C48 C9 C49 -0.7(2) . . . . ?
C34 C48 C9 C10 -177.06(19) . . . . ?
C34 C48 C30 C31 -1.6(3) . . . . ?
C34 C35 C36 C37 -118.7(2) . . . . ?
C34 C35 C36 C47 57.9(3) . . . . ?
C34 C35 C39 C38 119.75(19) . . . . ?
C34 C35 C39 C40 -58.9(3) . . . . ?
C35 C49 C8 C7 8.7(3) . . . . ?
C35 C49 C8 C29 -170.62(19) . . . . ?
C35 C49 C9 C48 -0.3(2) . . . . ?
C35 C49 C9 C10 176.47(16) . . . . ?
C35 C36 C37 C38 -0.6(3) . . . . ?
C35 C36 C37 C44 177.9(2) . . . . ?
C35 C36 C47 C46 -176.5(2) . . . . ?
C35 C39 C40 C41 178.6(2) . . . . ?
C36 C35 C39 C38 -1.0(2) . . . . ?
C36 C35 C39 C40 -179.6(2) . . . . ?
C36 C37 C38 C39 0.0(3) . . . . ?
C36 C37 C38 C43 179.7(3) . . . . ?
C36 C37 C44 C45 -1.0(4) . . . . ?
C37 C36 C47 C46 -0.3(4) . . . . ?
C37 C38 C39 C35 0.6(3) . . . . ?
C37 C38 C39 C40 179.4(2) . . . . ?
C37 C38 C43 C42 -179.0(3) . . . . ?
C37 C44 C45 C46 0.0(5) . . . . ?
C38 C37 C44 C45 177.3(3) . . . . ?
C38 C39 C40 C41 0.0(3) . . . . ?
C39 C35 C36 C37 0.9(2) . . . . ?
C39 C35 C36 C47 177.5(2) . . . . ?
C39 C38 C43 C42 0.6(4) . . . . ?
C39 C40 C41 C42 0.0(4) . . . . ?
C40 C41 C42 C43 0.4(5) . . . . ?
C41 C42 C43 C38 -0.7(4) . . . . ?
C43 C38 C39 C35 -179.1(2) . . . . ?
C43 C38 C39 C40 -0.3(3) . . . . ?
C44 C37 C38 C39 -178.4(3) . . . . ?
C44 C37 C38 C43 1.3(5) . . . . ?
C44 C45 C46 C47 0.8(5) . . . . ?
C45 C46 C47 C36 -0.6(4) . . . . ?
C47 C36 C37 C38 -177.5(2) . . . . ?
C47 C36 C37 C44 1.1(4) . . . . ?

_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_mo_ljb_lq_spiro_r_150k_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2303143'
loop_
_audit_author_name
_audit_author_address
'xingwen pu'
;Sichuan University
China
;
_audit_update_record             
;
2023-10-24 deposited with the CCDC.	2024-06-04 downloaded from the CCDC.
;
_audit_creation_date             2023-07-04
_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         'C43 H28'
_chemical_formula_sum            'C43 H28'
_chemical_formula_weight         544.65
_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 0.0033 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'

_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                   10.0916(4)
_cell_length_b                   10.7661(4)
_cell_length_c                   13.9350(5)
_cell_angle_alpha                74.8680(10)
_cell_angle_beta                 84.9120(10)
_cell_angle_gamma                78.065(2)
_cell_volume                     1428.94(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7966
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.489
_cell_measurement_theta_min      2.515
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.972
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1197 before and 0.0536 after correction.
The Ratio of minimum to maximum transmission is 0.9531.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22766
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.517
_diffrn_reflns_theta_min         1.996
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_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                5117
_reflns_number_total             6535
_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       ?
_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  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         6535
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0453
_refine_ls_restrained_S_all      1.026
_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)+(0.0462P)²+0.4519P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1147
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C10(H10), C11(H11), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
  C28(H28), C29(H29), C30(H30), C31(H31), C33(H33), C34(H34), C35(H35),
 C36(H36), C38(H38), C39(H39), C40(H40), C41(H41)
;
_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 0.0478(2) 1.30697(17) 0.99916(13) 0.0483(5) Uani 1 1 d . . . . .
H1 H 0.0012 1.3818 1.0206 0.058 Uiso 1 1 calc R U . . .
C2 C -0.02137(19) 1.24209(16) 0.95280(12) 0.0419(4) Uani 1 1 d . . . . .
H2 H -0.1159 1.2714 0.9434 0.050 Uiso 1 1 calc R U . . .
C3 C 0.04689(16) 1.13445(15) 0.91997(11) 0.0329(3) Uani 1 1 d . . . . .
H3 H -0.0013 1.0904 0.8881 0.039 Uiso 1 1 calc R U . . .
C4 C 0.18574(15) 1.09002(14) 0.93317(10) 0.0271(3) Uani 1 1 d . . . . .
C5 C 0.25758(14) 0.97177(13) 0.90035(10) 0.0246(3) Uani 1 1 d . . . . .
C6 C 0.33975(15) 0.87069(14) 0.96636(10) 0.0291(3) Uani 1 1 d . . . . .
H6 H 0.3549 0.8826 1.0294 0.035 Uiso 1 1 calc R U . . .
C7 C 0.39972(15) 0.75392(14) 0.94313(10) 0.0285(3) Uani 1 1 d . . . . .
H7 H 0.4575 0.6893 0.9893 0.034 Uiso 1 1 calc R U . . .
C8 C 0.37670(14) 0.72944(13) 0.85273(10) 0.0239(3) Uani 1 1 d . . . . .
C9 C 0.43748(14) 0.60044(13) 0.83065(10) 0.0241(3) Uani 1 1 d . . . . .
C10 C 0.57527(16) 0.56748(16) 0.80977(13) 0.0371(4) Uani 1 1 d . . . . .
H10 H 0.6317 0.6281 0.8096 0.044 Uiso 1 1 calc R U . . .
C11 C 0.63264(16) 0.44831(16) 0.78914(13) 0.0370(4) Uani 1 1 d . . . . .
H11 H 0.7276 0.4288 0.7757 0.044 Uiso 1 1 calc R U . . .
C12 C 0.55400(14) 0.35632(13) 0.78764(10) 0.0236(3) Uani 1 1 d . . . . .
C13 C 0.61425(14) 0.22679(13) 0.76696(10) 0.0241(3) Uani 1 1 d . . . . .
C14 C 0.53955(15) 0.12668(14) 0.78519(11) 0.0295(3) Uani 1 1 d . . . . .
H14 H 0.4492 0.1418 0.8114 0.035 Uiso 1 1 calc R U . . .
C15 C 0.59350(16) 0.00628(15) 0.76610(11) 0.0323(3) Uani 1 1 d . . . . .
H15 H 0.5402 -0.0599 0.7794 0.039 Uiso 1 1 calc R U . . .
C16 C 0.72415(16) -0.01815(15) 0.72791(12) 0.0349(4) Uani 1 1 d . . . . .
H16 H 0.7611 -0.1006 0.7141 0.042 Uiso 1 1 calc R U . . .
C17 C 0.25353(18) 1.15431(16) 0.98243(11) 0.0359(4) Uani 1 1 d . . . . .
H17 H 0.3474 1.1236 0.9942 0.043 Uiso 1 1 calc R U . . .
C18 C 0.1847(2) 1.26289(18) 1.01434(13) 0.0480(5) Uani 1 1 d . . . . .
H18 H 0.2320 1.3071 1.0468 0.058 Uiso 1 1 calc R U . . .
C19 C 0.35932(15) 0.50819(14) 0.83121(11) 0.0306(3) Uani 1 1 d . . . . .
H19 H 0.2650 0.5265 0.8471 0.037 Uiso 1 1 calc R U . . .
C20 C 0.41633(15) 0.39009(14) 0.80904(11) 0.0303(3) Uani 1 1 d . . . . .
H20 H 0.3594 0.3302 0.8085 0.036 Uiso 1 1 calc R U . . .
C21 C 0.74652(15) 0.19920(15) 0.72929(12) 0.0343(3) Uani 1 1 d . . . . .
H21 H 0.8008 0.2645 0.7166 0.041 Uiso 1 1 calc R U . . .
C22 C 0.80071(16) 0.07840(16) 0.70988(14) 0.0400(4) Uani 1 1 d . . . . .
H22 H 0.8912 0.0621 0.6840 0.048 Uiso 1 1 calc R U . . .
C23 C 0.29736(13) 0.83021(13) 0.78554(10) 0.0218(3) Uani 1 1 d . . . . .
C24 C 0.25700(13) 0.82882(12) 0.68308(9) 0.0207(3) Uani 1 1 d . . . . .
C25 C 0.36731(13) 0.78673(13) 0.61009(9) 0.0214(3) Uani 1 1 d . . . . .
C26 C 0.33305(13) 0.69097(12) 0.57066(10) 0.0218(3) Uani 1 1 d . . . . .
C27 C 0.20703(13) 0.65533(12) 0.62088(10) 0.0220(3) Uani 1 1 d . . . . .
C28 C 0.13689(15) 0.55937(14) 0.61542(11) 0.0281(3) Uani 1 1 d . . . . .
H28 H 0.1676 0.5046 0.5713 0.034 Uiso 1 1 calc R U . . .
C29 C 0.02074(15) 0.54497(14) 0.67585(12) 0.0327(3) Uani 1 1 d . . . . .
H29 H -0.0276 0.4790 0.6733 0.039 Uiso 1 1 calc R U . . .
C30 C -0.02544(15) 0.62559(14) 0.73972(11) 0.0311(3) Uani 1 1 d . . . . .
H30 H -0.1054 0.6148 0.7799 0.037 Uiso 1 1 calc R U . . .
C31 C 0.04435(14) 0.72215(13) 0.74546(10) 0.0254(3) Uani 1 1 d . . . . .
H31 H 0.0125 0.7780 0.7887 0.031 Uiso 1 1 calc R U . . .
C32 C 0.16086(13) 0.73485(12) 0.68687(10) 0.0213(3) Uani 1 1 d . . . . .
C33 C 0.41298(14) 0.64764(14) 0.49535(10) 0.0270(3) Uani 1 1 d . . . . .
H33 H 0.3891 0.5841 0.4674 0.032 Uiso 1 1 calc R U . . .
C34 C 0.52868(15) 0.69905(14) 0.46158(11) 0.0307(3) Uani 1 1 d . . . . .
H34 H 0.5848 0.6698 0.4103 0.037 Uiso 1 1 calc R U . . .
C35 C 0.56349(15) 0.79262(15) 0.50168(11) 0.0309(3) Uani 1 1 d . . . . .
H35 H 0.6437 0.8259 0.4782 0.037 Uiso 1 1 calc R U . . .
C36 C 0.48212(14) 0.83824(14) 0.57597(11) 0.0273(3) Uani 1 1 d . . . . .
H36 H 0.5050 0.9034 0.6026 0.033 Uiso 1 1 calc R U . . .
C37 C 0.18740(13) 0.97066(12) 0.64350(10) 0.0207(3) Uani 1 1 d . . . . .
C38 C 0.13996(13) 1.02781(13) 0.54903(10) 0.0232(3) Uani 1 1 d . . . . .
H38 H 0.1451 0.9773 0.5017 0.028 Uiso 1 1 calc R U . . .
C39 C 0.08449(14) 1.16086(13) 0.52483(10) 0.0254(3) Uani 1 1 d . . . . .
H39 H 0.0494 1.2019 0.4608 0.030 Uiso 1 1 calc R U . . .
C40 C 0.08017(14) 1.23404(13) 0.59411(10) 0.0258(3) Uani 1 1 d . . . . .
H40 H 0.0438 1.3254 0.5761 0.031 Uiso 1 1 calc R U . . .
C41 C 0.12792(14) 1.17661(13) 0.68915(10) 0.0240(3) Uani 1 1 d . . . . .
H41 H 0.1251 1.2280 0.7356 0.029 Uiso 1 1 calc R U . . .
C42 C 0.18009(13) 1.04203(13) 0.71525(10) 0.0215(3) Uani 1 1 d . . . . .
C43 C 0.24264(13) 0.95221(13) 0.80646(10) 0.0214(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 H1 0.9500 . ?
C1 C2 1.382(3) . ?
C1 C18 1.381(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.396(2) . ?
C4 C5 1.4896(19) . ?
C4 C17 1.395(2) . ?
C5 C6 1.399(2) . ?
C5 C43 1.4038(18) . ?
C6 H6 0.9500 . ?
C6 C7 1.384(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.4004(19) . ?
C8 C9 1.4957(19) . ?
C8 C23 1.3921(19) . ?
C9 C10 1.386(2) . ?
C9 C19 1.388(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.386(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.396(2) . ?
C12 C13 1.4918(19) . ?
C12 C20 1.3876(19) . ?
C13 C14 1.398(2) . ?
C13 C21 1.392(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.377(2) . ?
C16 H16 0.9500 . ?
C16 C22 1.379(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(2) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.383(2) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.388(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.5236(18) . ?
C23 C43 1.4095(18) . ?
C24 C25 1.5200(18) . ?
C24 C32 1.5287(18) . ?
C24 C37 1.5215(18) . ?
C25 C26 1.4004(18) . ?
C25 C36 1.3807(19) . ?
C26 C27 1.4690(18) . ?
C26 C33 1.3854(19) . ?
C27 C28 1.3883(19) . ?
C27 C32 1.4019(18) . ?
C28 H28 0.9500 . ?
C28 C29 1.393(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.393(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.3805(19) . ?
C33 H33 0.9500 . ?
C33 C34 1.387(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.388(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.391(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.3812(19) . ?
C37 C42 1.4001(18) . ?
C38 H38 0.9500 . ?
C38 C39 1.3887(19) . ?
C39 H39 0.9500 . ?
C39 C40 1.3893(19) . ?
C40 H40 0.9500 . ?
C40 C41 1.3896(19) . ?
C41 H41 0.9500 . ?
C41 C42 1.3971(18) . ?
C42 C43 1.4823(18) . ?

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 H1 120.1 . . ?
C18 C1 H1 120.1 . . ?
C18 C1 C2 119.90(15) . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.11(17) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.72(16) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 120.36(13) . . ?
C17 C4 C3 118.55(14) . . ?
C17 C4 C5 120.99(14) . . ?
C6 C5 C4 119.75(12) . . ?
C6 C5 C43 116.91(12) . . ?
C43 C5 C4 123.27(13) . . ?
C5 C6 H6 118.8 . . ?
C7 C6 C5 122.36(13) . . ?
C7 C6 H6 118.8 . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 121.09(13) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 C9 120.41(12) . . ?
C23 C8 C7 117.08(12) . . ?
C23 C8 C9 122.51(12) . . ?
C10 C9 C8 121.10(13) . . ?
C10 C9 C19 117.15(13) . . ?
C19 C9 C8 121.75(13) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 C9 121.59(14) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 H11 119.3 . . ?
C10 C11 C12 121.46(14) . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C13 122.21(13) . . ?
C20 C12 C11 116.47(13) . . ?
C20 C12 C13 121.31(12) . . ?
C14 C13 C12 121.03(12) . . ?
C21 C13 C12 122.16(13) . . ?
C21 C13 C14 116.80(13) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 C13 121.83(14) . . ?
C15 C14 H14 119.1 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.26(14) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.4 . . ?
C15 C16 C22 119.23(14) . . ?
C22 C16 H16 120.4 . . ?
C4 C17 H17 119.8 . . ?
C18 C17 C4 120.39(17) . . ?
C18 C17 H17 119.8 . . ?
C1 C18 C17 120.30(17) . . ?
C1 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C9 C19 H19 119.4 . . ?
C20 C19 C9 121.21(13) . . ?
C20 C19 H19 119.4 . . ?
C12 C20 H20 118.9 . . ?
C19 C20 C12 122.10(13) . . ?
C19 C20 H20 118.9 . . ?
C13 C21 H21 119.3 . . ?
C22 C21 C13 121.41(14) . . ?
C22 C21 H21 119.3 . . ?
C16 C22 C21 120.46(14) . . ?
C16 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C8 C23 C24 127.54(12) . . ?
C8 C23 C43 121.99(12) . . ?
C43 C23 C24 110.48(11) . . ?
C23 C24 C32 113.29(11) . . ?
C25 C24 C23 118.61(11) . . ?
C25 C24 C32 101.47(10) . . ?
C25 C24 C37 110.95(10) . . ?
C37 C24 C23 101.60(10) . . ?
C37 C24 C32 111.20(10) . . ?
C26 C25 C24 110.69(11) . . ?
C36 C25 C24 128.23(12) . . ?
C36 C25 C26 120.84(12) . . ?
C25 C26 C27 108.61(11) . . ?
C33 C26 C25 120.42(13) . . ?
C33 C26 C27 130.96(13) . . ?
C28 C27 C26 131.63(12) . . ?
C28 C27 C32 119.89(12) . . ?
C32 C27 C26 108.43(11) . . ?
C27 C28 H28 120.6 . . ?
C27 C28 C29 118.75(13) . . ?
C29 C28 H28 120.6 . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 120.93(13) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.60(13) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 120.8 . . ?
C32 C31 C30 118.46(13) . . ?
C32 C31 H31 120.8 . . ?
C27 C32 C24 110.54(11) . . ?
C31 C32 C24 128.11(12) . . ?
C31 C32 C27 121.34(12) . . ?
C26 C33 H33 120.7 . . ?
C26 C33 C34 118.61(13) . . ?
C34 C33 H33 120.7 . . ?
C33 C34 H34 119.6 . . ?
C33 C34 C35 120.89(13) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.68(13) . . ?
C36 C35 H35 119.7 . . ?
C25 C36 C35 118.54(13) . . ?
C25 C36 H36 120.7 . . ?
C35 C36 H36 120.7 . . ?
C38 C37 C24 126.62(12) . . ?
C38 C37 C42 122.22(12) . . ?
C42 C37 C24 111.13(11) . . ?
C37 C38 H38 120.8 . . ?
C37 C38 C39 118.44(12) . . ?
C39 C38 H38 120.8 . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C40 120.12(13) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 119.3 . . ?
C39 C40 C41 121.45(12) . . ?
C41 C40 H40 119.3 . . ?
C40 C41 H41 120.6 . . ?
C40 C41 C42 118.87(12) . . ?
C42 C41 H41 120.6 . . ?
C37 C42 C43 108.15(11) . . ?
C41 C42 C37 118.84(12) . . ?
C41 C42 C43 132.85(12) . . ?
C5 C43 C23 120.23(12) . . ?
C5 C43 C42 131.60(12) . . ?
C23 C43 C42 108.13(11) . . ?

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 0.1(2) . . . . ?
C2 C1 C18 C17 0.6(3) . . . . ?
C2 C3 C4 C5 178.17(13) . . . . ?
C2 C3 C4 C17 1.6(2) . . . . ?
C3 C4 C5 C6 -129.22(15) . . . . ?
C3 C4 C5 C43 47.63(19) . . . . ?
C3 C4 C17 C18 -2.2(2) . . . . ?
C4 C5 C6 C7 174.39(13) . . . . ?
C4 C5 C43 C23 -170.57(12) . . . . ?
C4 C5 C43 C42 12.1(2) . . . . ?
C4 C17 C18 C1 1.1(2) . . . . ?
C5 C4 C17 C18 -178.73(14) . . . . ?
C5 C6 C7 C8 -2.3(2) . . . . ?
C6 C5 C43 C23 6.36(19) . . . . ?
C6 C5 C43 C42 -170.92(13) . . . . ?
C6 C7 C8 C9 -177.34(13) . . . . ?
C6 C7 C8 C23 3.5(2) . . . . ?
C7 C8 C9 C10 -72.05(19) . . . . ?
C7 C8 C9 C19 107.23(16) . . . . ?
C7 C8 C23 C24 -179.80(13) . . . . ?
C7 C8 C23 C43 0.3(2) . . . . ?
C8 C9 C10 C11 -179.94(15) . . . . ?
C8 C9 C19 C20 178.91(13) . . . . ?
C8 C23 C24 C25 -51.32(19) . . . . ?
C8 C23 C24 C32 67.47(17) . . . . ?
C8 C23 C24 C37 -173.17(13) . . . . ?
C8 C23 C43 C5 -5.4(2) . . . . ?
C8 C23 C43 C42 172.48(12) . . . . ?
C9 C8 C23 C24 1.0(2) . . . . ?
C9 C8 C23 C43 -178.83(12) . . . . ?
C9 C10 C11 C12 0.5(3) . . . . ?
C9 C19 C20 C12 1.6(2) . . . . ?
C10 C9 C19 C20 -1.8(2) . . . . ?
C10 C11 C12 C13 -179.13(15) . . . . ?
C10 C11 C12 C20 -0.8(2) . . . . ?
C11 C12 C13 C14 167.05(14) . . . . ?
C11 C12 C13 C21 -12.7(2) . . . . ?
C11 C12 C20 C19 -0.3(2) . . . . ?
C12 C13 C14 C15 179.73(14) . . . . ?
C12 C13 C21 C22 -179.58(15) . . . . ?
C13 C12 C20 C19 178.10(13) . . . . ?
C13 C14 C15 C16 -0.1(2) . . . . ?
C13 C21 C22 C16 -0.2(3) . . . . ?
C14 C13 C21 C22 0.7(2) . . . . ?
C14 C15 C16 C22 0.6(2) . . . . ?
C15 C16 C22 C21 -0.5(3) . . . . ?
C17 C4 C5 C6 47.24(19) . . . . ?
C17 C4 C5 C43 -135.91(15) . . . . ?
C18 C1 C2 C3 -1.2(2) . . . . ?
C19 C9 C10 C11 0.7(2) . . . . ?
C20 C12 C13 C14 -11.2(2) . . . . ?
C20 C12 C13 C21 169.02(14) . . . . ?
C21 C13 C14 C15 -0.5(2) . . . . ?
C23 C8 C9 C10 107.10(17) . . . . ?
C23 C8 C9 C19 -73.62(18) . . . . ?
C23 C24 C25 C26 129.63(12) . . . . ?
C23 C24 C25 C36 -56.09(19) . . . . ?
C23 C24 C32 C27 -131.07(12) . . . . ?
C23 C24 C32 C31 48.06(18) . . . . ?
C23 C24 C37 C38 174.33(13) . . . . ?
C23 C24 C37 C42 -3.57(14) . . . . ?
C24 C23 C43 C5 174.73(12) . . . . ?
C24 C23 C43 C42 -7.40(15) . . . . ?
C24 C25 C26 C27 -5.18(15) . . . . ?
C24 C25 C26 C33 173.75(12) . . . . ?
C24 C25 C36 C35 -173.99(13) . . . . ?
C24 C37 C38 C39 -177.06(12) . . . . ?
C24 C37 C42 C41 175.45(11) . . . . ?
C24 C37 C42 C43 -0.59(15) . . . . ?
C25 C24 C32 C27 -2.80(14) . . . . ?
C25 C24 C32 C31 176.34(13) . . . . ?
C25 C24 C37 C38 47.31(18) . . . . ?
C25 C24 C37 C42 -130.59(12) . . . . ?
C25 C26 C27 C28 -174.05(14) . . . . ?
C25 C26 C27 C32 3.26(15) . . . . ?
C25 C26 C33 C34 1.3(2) . . . . ?
C26 C25 C36 C35 -0.2(2) . . . . ?
C26 C27 C28 C29 177.45(14) . . . . ?
C26 C27 C32 C24 -0.07(14) . . . . ?
C26 C27 C32 C31 -179.27(12) . . . . ?
C26 C33 C34 C35 -0.5(2) . . . . ?
C27 C26 C33 C34 -179.99(13) . . . . ?
C27 C28 C29 C30 0.7(2) . . . . ?
C28 C27 C32 C24 177.61(12) . . . . ?
C28 C27 C32 C31 -1.6(2) . . . . ?
C28 C29 C30 C31 -0.6(2) . . . . ?
C29 C30 C31 C32 -0.6(2) . . . . ?
C30 C31 C32 C24 -177.39(13) . . . . ?
C30 C31 C32 C27 1.7(2) . . . . ?
C32 C24 C25 C26 4.85(14) . . . . ?
C32 C24 C25 C36 179.14(13) . . . . ?
C32 C24 C37 C38 -64.83(17) . . . . ?
C32 C24 C37 C42 117.27(12) . . . . ?
C32 C27 C28 C29 0.4(2) . . . . ?
C33 C26 C27 C28 7.2(2) . . . . ?
C33 C26 C27 C32 -175.53(14) . . . . ?
C33 C34 C35 C36 -0.8(2) . . . . ?
C34 C35 C36 C25 1.1(2) . . . . ?
C36 C25 C26 C27 -179.96(12) . . . . ?
C36 C25 C26 C33 -1.0(2) . . . . ?
C37 C24 C25 C26 -113.36(12) . . . . ?
C37 C24 C25 C36 60.92(18) . . . . ?
C37 C24 C32 C27 115.24(12) . . . . ?
C37 C24 C32 C31 -65.63(17) . . . . ?
C37 C38 C39 C40 1.3(2) . . . . ?
C37 C42 C43 C5 -177.51(14) . . . . ?
C37 C42 C43 C23 4.96(15) . . . . ?
C38 C37 C42 C41 -2.6(2) . . . . ?
C38 C37 C42 C43 -178.59(12) . . . . ?
C38 C39 C40 C41 -1.4(2) . . . . ?
C39 C40 C41 C42 -0.6(2) . . . . ?
C40 C41 C42 C37 2.49(19) . . . . ?
C40 C41 C42 C43 177.35(13) . . . . ?
C41 C42 C43 C5 7.2(3) . . . . ?
C41 C42 C43 C23 -170.30(14) . . . . ?
C42 C37 C38 C39 0.6(2) . . . . ?
C43 C5 C6 C7 -2.7(2) . . . . ?
C43 C23 C24 C25 128.56(12) . . . . ?
C43 C23 C24 C32 -112.66(12) . . . . ?
C43 C23 C24 C37 6.70(14) . . . . ?

_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_mo_lq_spiro_x_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2303142'
loop_
_audit_author_name
_audit_author_address
'xingwen pu'
;Sichuan University
China
;
_audit_update_record             
;
2023-10-24 deposited with the CCDC.	2024-06-04 downloaded from the CCDC.
;
_audit_creation_date             2023-05-25
_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         'C49 H32'
_chemical_formula_sum            'C49 H32'
_chemical_formula_weight         620.74
_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 0.0033 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'

_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                   10.5749(4)
_cell_length_b                   12.4865(5)
_cell_length_c                   12.8313(5)
_cell_angle_alpha                90.4010(10)
_cell_angle_beta                 90.1470(10)
_cell_angle_gamma                99.5750(10)
_cell_volume                     1670.63(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7538
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      27.313
_cell_measurement_theta_min      2.284
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.971
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5250
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1480 before and 0.0900 after correction.
The Ratio of minimum to maximum transmission is 0.7041.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0912
_diffrn_reflns_av_unetI/netI     0.0818
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28738
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.516
_diffrn_reflns_theta_min         1.953
_diffrn_ambient_temperature      302.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_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                4791
_reflns_number_total             7628
_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       ?
_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  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7628
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0582
_refine_ls_restrained_S_all      1.023
_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)+(0.0661P)²+0.2030P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1395
_refine_ls_wR_factor_ref         0.1653
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C49(H49), C2(H2), C3(H3), C6(H6), C7(H7), C10(H10), C13(H13), C14(H14),
 C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C28(H28),
  C29(H29), C30(H30), C31(H31), C33(H33), C34(H34), C35(H35), C36(H36),
 C38(H38), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47),
  C48(H48)
;
_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 0.73751(15) 0.47125(13) 0.19535(12) 0.0403(4) Uani 1 1 d . . . . .
C49 C 0.8817(2) 0.78406(19) -0.07203(18) 0.0713(6) Uani 1 1 d . . . . .
H49 H 0.9201 0.8360 -0.1188 0.086 Uiso 1 1 calc R U . . .
C2 C 0.8043(2) 0.81258(17) 0.00507(19) 0.0743(6) Uani 1 1 d . . . . .
H2 H 0.7915 0.8842 0.0114 0.089 Uiso 1 1 calc R U . . .
C3 C 0.7449(2) 0.73502(16) 0.07386(16) 0.0626(5) Uani 1 1 d . . . . .
H3 H 0.6926 0.7552 0.1261 0.075 Uiso 1 1 calc R U . . .
C4 C 0.76257(16) 0.62833(14) 0.06563(13) 0.0453(4) Uani 1 1 d . . . . .
C5 C 0.68540(16) 0.54129(14) 0.12901(13) 0.0441(4) Uani 1 1 d . . . . .
C6 C 0.55283(18) 0.52480(16) 0.11852(14) 0.0557(5) Uani 1 1 d . . . . .
H6 H 0.5151 0.5745 0.0807 0.067 Uiso 1 1 calc R U . . .
C7 C 0.47494(17) 0.43641(17) 0.16276(14) 0.0568(5) Uani 1 1 d . . . . .
H7 H 0.3867 0.4271 0.1526 0.068 Uiso 1 1 calc R U . . .
C8 C 0.52695(16) 0.36158(14) 0.22199(13) 0.0446(4) Uani 1 1 d . . . . .
C9 C 0.43958(16) 0.26291(14) 0.26007(13) 0.0453(4) Uani 1 1 d . . . . .
C10 C 0.43289(17) 0.16491(15) 0.20736(14) 0.0497(4) Uani 1 1 d . . . . .
H10 H 0.4898 0.1589 0.1533 0.060 Uiso 1 1 calc R U . . .
C11 C 0.34180(17) 0.07485(15) 0.23430(13) 0.0480(4) Uani 1 1 d . . . . .
C12 C 0.32939(19) -0.02848(15) 0.17393(14) 0.0531(5) Uani 1 1 d . . . . .
C13 C 0.2093(2) -0.09024(17) 0.15520(16) 0.0665(6) Uani 1 1 d . . . . .
H13 H 0.1363 -0.0665 0.1804 0.080 Uiso 1 1 calc R U . . .
C14 C 0.1973(3) -0.18649(19) 0.09956(18) 0.0833(8) Uani 1 1 d . . . . .
H14 H 0.1163 -0.2268 0.0877 0.100 Uiso 1 1 calc R U . . .
C15 C 0.3042(3) -0.2237(2) 0.06138(19) 0.0878(8) Uani 1 1 d . . . . .
H15 H 0.2960 -0.2893 0.0252 0.105 Uiso 1 1 calc R U . . .
C16 C 0.9026(2) 0.67900(17) -0.08040(16) 0.0637(5) Uani 1 1 d . . . . .
H16 H 0.9565 0.6598 -0.1319 0.076 Uiso 1 1 calc R U . . .
C17 C 0.84318(19) 0.60152(16) -0.01172(15) 0.0552(5) Uani 1 1 d . . . . .
H17 H 0.8577 0.5303 -0.0177 0.066 Uiso 1 1 calc R U . . .
C18 C 0.86804(16) 0.47663(13) 0.23724(13) 0.0423(4) Uani 1 1 d . . . . .
C19 C 0.98219(16) 0.54730(14) 0.21825(15) 0.0503(4) Uani 1 1 d . . . . .
H19 H 0.9857 0.6001 0.1671 0.060 Uiso 1 1 calc R U . . .
C20 C 1.08948(18) 0.53799(16) 0.27604(17) 0.0602(5) Uani 1 1 d . . . . .
H20 H 1.1662 0.5842 0.2630 0.072 Uiso 1 1 calc R U . . .
C21 C 1.08463(19) 0.46090(17) 0.35324(17) 0.0651(6) Uani 1 1 d . . . . .
H21 H 1.1576 0.4569 0.3927 0.078 Uiso 1 1 calc R U . . .
C22 C 0.97225(18) 0.38930(16) 0.37258(16) 0.0588(5) Uani 1 1 d . . . . .
H22 H 0.9694 0.3369 0.4241 0.071 Uiso 1 1 calc R U . . .
C23 C 0.86516(16) 0.39738(13) 0.31404(13) 0.0442(4) Uani 1 1 d . . . . .
C24 C 0.73283(16) 0.32693(13) 0.31997(13) 0.0432(4) Uani 1 1 d . . . . .
C25 C 0.67491(16) 0.31956(15) 0.42927(14) 0.0484(4) Uani 1 1 d . . . . .
C26 C 0.65584(18) 0.21237(17) 0.46380(16) 0.0584(5) Uani 1 1 d . . . . .
C27 C 0.69680(18) 0.14361(15) 0.38252(17) 0.0592(5) Uani 1 1 d . . . . .
C28 C 0.7003(2) 0.03280(19) 0.3781(2) 0.0823(8) Uani 1 1 d . . . . .
H28 H 0.6701 -0.0115 0.4337 0.099 Uiso 1 1 calc R U . . .
C29 C 0.7481(3) -0.0106(2) 0.2920(3) 0.0983(9) Uani 1 1 d . . . . .
H29 H 0.7509 -0.0846 0.2895 0.118 Uiso 1 1 calc R U . . .
C30 C 0.7927(3) 0.0543(2) 0.2081(2) 0.0896(8) Uani 1 1 d . . . . .
H30 H 0.8254 0.0234 0.1500 0.108 Uiso 1 1 calc R U . . .
C31 C 0.7887(2) 0.16454(17) 0.21007(19) 0.0672(6) Uani 1 1 d . . . . .
H31 H 0.8179 0.2081 0.1537 0.081 Uiso 1 1 calc R U . . .
C32 C 0.74082(17) 0.20827(15) 0.29696(15) 0.0507(5) Uani 1 1 d . . . . .
C33 C 0.6059(2) 0.1882(2) 0.56295(19) 0.0789(7) Uani 1 1 d . . . . .
H33 H 0.5939 0.1173 0.5873 0.095 Uiso 1 1 calc R U . . .
C34 C 0.5748(2) 0.2707(3) 0.62412(19) 0.0883(8) Uani 1 1 d . . . . .
H34 H 0.5419 0.2551 0.6905 0.106 Uiso 1 1 calc R U . . .
C35 C 0.5915(2) 0.3762(2) 0.58884(17) 0.0797(7) Uani 1 1 d . . . . .
H35 H 0.5685 0.4307 0.6310 0.096 Uiso 1 1 calc R U . . .
C36 C 0.64245(19) 0.40136(19) 0.49065(15) 0.0606(5) Uani 1 1 d . . . . .
H36 H 0.6544 0.4725 0.4668 0.073 Uiso 1 1 calc R U . . .
C37 C 0.65755(15) 0.38325(13) 0.24214(12) 0.0407(4) Uani 1 1 d . . . . .
C38 C 0.35686(17) 0.27115(15) 0.34176(14) 0.0488(4) Uani 1 1 d . . . . .
H38 H 0.3610 0.3371 0.3767 0.059 Uiso 1 1 calc R U . . .
C39 C 0.26709(16) 0.18214(14) 0.37281(13) 0.0463(4) Uani 1 1 d . . . . .
C40 C 0.18156(17) 0.19271(14) 0.46214(14) 0.0480(4) Uani 1 1 d . . . . .
C41 C 0.2252(2) 0.25803(16) 0.54697(15) 0.0572(5) Uani 1 1 d . . . . .
H41 H 0.3094 0.2944 0.5481 0.069 Uiso 1 1 calc R U . . .
C42 C 0.1455(2) 0.26981(18) 0.62955(17) 0.0699(6) Uani 1 1 d . . . . .
H42 H 0.1761 0.3141 0.6858 0.084 Uiso 1 1 calc R U . . .
C43 C 0.0205(2) 0.21602(18) 0.62888(18) 0.0715(6) Uani 1 1 d . . . . .
H43 H -0.0335 0.2243 0.6844 0.086 Uiso 1 1 calc R U . . .
C44 C -0.02372(19) 0.15075(17) 0.54660(17) 0.0618(5) Uani 1 1 d . . . . .
H44 H -0.1077 0.1139 0.5466 0.074 Uiso 1 1 calc R U . . .
C45 C 0.05524(18) 0.13875(15) 0.46311(15) 0.0536(5) Uani 1 1 d . . . . .
H45 H 0.0238 0.0943 0.4072 0.064 Uiso 1 1 calc R U . . .
C46 C 0.26060(17) 0.08609(15) 0.31757(14) 0.0498(4) Uani 1 1 d . . . . .
H46 H 0.1999 0.0268 0.3366 0.060 Uiso 1 1 calc R U . . .
C47 C 0.4358(2) -0.06573(19) 0.13357(16) 0.0678(6) Uani 1 1 d . . . . .
H47 H 0.5170 -0.0253 0.1442 0.081 Uiso 1 1 calc R U . . .
C48 C 0.4228(3) -0.1621(2) 0.07785(18) 0.0826(7) Uani 1 1 d . . . . .
H48 H 0.4953 -0.1855 0.0512 0.099 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
C1 C5 1.401(2) . ?
C1 C18 1.471(2) . ?
C1 C37 1.409(2) . ?
C49 H49 0.9300 . ?
C49 C2 1.368(3) . ?
C49 C16 1.370(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.387(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.379(3) . ?
C4 C5 1.493(2) . ?
C4 C17 1.385(3) . ?
C5 C6 1.389(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.388(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.390(3) . ?
C8 C9 1.498(2) . ?
C8 C37 1.386(2) . ?
C9 C10 1.385(3) . ?
C9 C38 1.381(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.400(2) . ?
C11 C12 1.487(3) . ?
C11 C46 1.393(2) . ?
C12 C13 1.391(3) . ?
C12 C47 1.387(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.381(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.381(4) . ?
C15 H15 0.9300 . ?
C15 C48 1.373(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.386(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.395(2) . ?
C18 C23 1.398(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.375(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.381(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.387(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.375(2) . ?
C23 C24 1.526(2) . ?
C24 C25 1.529(2) . ?
C24 C32 1.525(3) . ?
C24 C37 1.522(2) . ?
C25 C26 1.396(3) . ?
C25 C36 1.374(3) . ?
C26 C27 1.458(3) . ?
C26 C33 1.394(3) . ?
C27 C28 1.391(3) . ?
C27 C32 1.401(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.362(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.388(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.384(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.373(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.374(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.379(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.389(3) . ?
C36 H36 0.9300 . ?
C38 H38 0.9300 . ?
C38 C39 1.397(2) . ?
C39 C40 1.481(2) . ?
C39 C46 1.381(3) . ?
C40 C41 1.387(3) . ?
C40 C45 1.393(2) . ?
C41 H41 0.9300 . ?
C41 C42 1.377(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.380(3) . ?
C43 H43 0.9300 . ?
C43 C44 1.362(3) . ?
C44 H44 0.9300 . ?
C44 C45 1.382(3) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C47 C48 1.382(3) . ?
C48 H48 0.9300 . ?

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
C5 C1 C18 131.06(14) . . ?
C5 C1 C37 120.28(15) . . ?
C37 C1 C18 108.38(14) . . ?
C2 C49 H49 120.0 . . ?
C2 C49 C16 120.03(19) . . ?
C16 C49 H49 120.0 . . ?
C49 C2 H2 119.9 . . ?
C49 C2 C3 120.2(2) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.7(2) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 121.27(17) . . ?
C3 C4 C17 118.13(17) . . ?
C17 C4 C5 120.18(16) . . ?
C1 C5 C4 124.55(15) . . ?
C6 C5 C1 117.18(15) . . ?
C6 C5 C4 118.20(15) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 C5 121.99(17) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 120.97(17) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 C9 118.54(15) . . ?
C37 C8 C7 117.53(15) . . ?
C37 C8 C9 123.93(15) . . ?
C10 C9 C8 119.99(15) . . ?
C38 C9 C8 120.26(16) . . ?
C38 C9 C10 119.49(15) . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 120.95(16) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C12 121.05(16) . . ?
C46 C11 C10 117.89(17) . . ?
C46 C11 C12 121.03(15) . . ?
C13 C12 C11 120.48(18) . . ?
C47 C12 C11 121.56(18) . . ?
C47 C12 C13 117.96(19) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.7(2) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.8(2) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 120.6 . . ?
C48 C15 C14 118.8(2) . . ?
C48 C15 H15 120.6 . . ?
C49 C16 H16 120.2 . . ?
C49 C16 C17 119.7(2) . . ?
C17 C16 H16 120.2 . . ?
C4 C17 C16 121.15(19) . . ?
C4 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C19 C18 C1 132.06(15) . . ?
C19 C18 C23 119.42(16) . . ?
C23 C18 C1 108.38(14) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 C18 119.23(17) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.78(17) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.77(18) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 120.7 . . ?
C23 C22 C21 118.64(18) . . ?
C23 C22 H22 120.7 . . ?
C18 C23 C24 110.96(14) . . ?
C22 C23 C18 121.14(15) . . ?
C22 C23 C24 127.90(15) . . ?
C23 C24 C25 113.96(14) . . ?
C32 C24 C23 110.84(14) . . ?
C32 C24 C25 101.52(13) . . ?
C37 C24 C23 101.33(12) . . ?
C37 C24 C25 113.40(14) . . ?
C37 C24 C32 116.33(14) . . ?
C26 C25 C24 110.39(17) . . ?
C36 C25 C24 128.66(16) . . ?
C36 C25 C26 120.94(18) . . ?
C25 C26 C27 108.90(16) . . ?
C33 C26 C25 119.6(2) . . ?
C33 C26 C27 131.5(2) . . ?
C28 C27 C26 132.0(2) . . ?
C28 C27 C32 119.0(2) . . ?
C32 C27 C26 108.95(17) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.7(2) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.6 . . ?
C28 C29 C30 120.9(2) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.5(3) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 120.7 . . ?
C32 C31 C30 118.6(2) . . ?
C32 C31 H31 120.7 . . ?
C27 C32 C24 110.22(17) . . ?
C31 C32 C24 128.45(17) . . ?
C31 C32 C27 121.25(19) . . ?
C26 C33 H33 120.5 . . ?
C34 C33 C26 119.1(2) . . ?
C34 C33 H33 120.5 . . ?
C33 C34 H34 119.4 . . ?
C33 C34 C35 121.1(2) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.3(3) . . ?
C36 C35 H35 119.9 . . ?
C25 C36 C35 119.0(2) . . ?
C25 C36 H36 120.5 . . ?
C35 C36 H36 120.5 . . ?
C1 C37 C24 110.67(14) . . ?
C8 C37 C1 121.49(15) . . ?
C8 C37 C24 127.64(14) . . ?
C9 C38 H38 119.4 . . ?
C9 C38 C39 121.19(17) . . ?
C39 C38 H38 119.4 . . ?
C38 C39 C40 120.01(16) . . ?
C46 C39 C38 118.14(16) . . ?
C46 C39 C40 121.85(15) . . ?
C41 C40 C39 120.58(16) . . ?
C41 C40 C45 118.13(17) . . ?
C45 C40 C39 121.29(17) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 C40 120.94(19) . . ?
C42 C41 H41 119.5 . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 120.1(2) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 120.1 . . ?
C44 C43 C42 119.8(2) . . ?
C44 C43 H43 120.1 . . ?
C43 C44 H44 119.7 . . ?
C43 C44 C45 120.58(19) . . ?
C45 C44 H44 119.7 . . ?
C40 C45 H45 119.8 . . ?
C44 C45 C40 120.47(19) . . ?
C44 C45 H45 119.8 . . ?
C11 C46 H46 118.8 . . ?
C39 C46 C11 122.30(16) . . ?
C39 C46 H46 118.8 . . ?
C12 C47 H47 119.6 . . ?
C48 C47 C12 120.9(2) . . ?
C48 C47 H47 119.6 . . ?
C15 C48 C47 120.8(3) . . ?
C15 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?

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 C5 C6 C7 -6.5(3) . . . . ?
C1 C18 C19 C20 174.68(19) . . . . ?
C1 C18 C23 C22 -174.87(17) . . . . ?
C1 C18 C23 C24 5.5(2) . . . . ?
C49 C2 C3 C4 -0.1(4) . . . . ?
C49 C16 C17 C4 0.0(3) . . . . ?
C2 C49 C16 C17 1.2(4) . . . . ?
C2 C3 C4 C5 -171.29(19) . . . . ?
C2 C3 C4 C17 1.3(3) . . . . ?
C3 C4 C5 C1 -124.3(2) . . . . ?
C3 C4 C5 C6 58.7(2) . . . . ?
C3 C4 C17 C16 -1.3(3) . . . . ?
C4 C5 C6 C7 170.72(18) . . . . ?
C5 C1 C18 C19 -5.8(3) . . . . ?
C5 C1 C18 C23 169.74(18) . . . . ?
C5 C1 C37 C8 1.8(3) . . . . ?
C5 C1 C37 C24 -173.52(15) . . . . ?
C5 C4 C17 C16 171.42(18) . . . . ?
C5 C6 C7 C8 1.6(3) . . . . ?
C6 C7 C8 C9 -174.85(18) . . . . ?
C6 C7 C8 C37 5.1(3) . . . . ?
C7 C8 C9 C10 99.2(2) . . . . ?
C7 C8 C9 C38 -74.8(2) . . . . ?
C7 C8 C37 C1 -6.8(3) . . . . ?
C7 C8 C37 C24 167.75(17) . . . . ?
C8 C9 C10 C11 -172.74(16) . . . . ?
C8 C9 C38 C39 174.57(16) . . . . ?
C9 C8 C37 C1 173.19(16) . . . . ?
C9 C8 C37 C24 -12.3(3) . . . . ?
C9 C10 C11 C12 176.41(16) . . . . ?
C9 C10 C11 C46 -1.8(3) . . . . ?
C9 C38 C39 C40 178.66(16) . . . . ?
C9 C38 C39 C46 -1.8(3) . . . . ?
C10 C9 C38 C39 0.5(3) . . . . ?
C10 C11 C12 C13 -142.31(19) . . . . ?
C10 C11 C12 C47 36.9(3) . . . . ?
C10 C11 C46 C39 0.4(3) . . . . ?
C11 C12 C13 C14 -179.73(19) . . . . ?
C11 C12 C47 C48 179.83(19) . . . . ?
C12 C11 C46 C39 -177.81(17) . . . . ?
C12 C13 C14 C15 0.1(3) . . . . ?
C12 C47 C48 C15 -0.3(4) . . . . ?
C13 C12 C47 C48 -1.0(3) . . . . ?
C13 C14 C15 C48 -1.3(4) . . . . ?
C14 C15 C48 C47 1.4(4) . . . . ?
C16 C49 C2 C3 -1.2(4) . . . . ?
C17 C4 C5 C1 63.3(2) . . . . ?
C17 C4 C5 C6 -113.7(2) . . . . ?
C18 C1 C5 C4 14.6(3) . . . . ?
C18 C1 C5 C6 -168.42(18) . . . . ?
C18 C1 C37 C8 176.43(15) . . . . ?
C18 C1 C37 C24 1.08(19) . . . . ?
C18 C19 C20 C21 -1.0(3) . . . . ?
C18 C23 C24 C25 -126.76(16) . . . . ?
C18 C23 C24 C32 119.48(16) . . . . ?
C18 C23 C24 C37 -4.60(18) . . . . ?
C19 C18 C23 C22 1.3(3) . . . . ?
C19 C18 C23 C24 -178.33(16) . . . . ?
C19 C20 C21 C22 1.6(3) . . . . ?
C20 C21 C22 C23 -0.7(3) . . . . ?
C21 C22 C23 C18 -0.7(3) . . . . ?
C21 C22 C23 C24 178.83(19) . . . . ?
C22 C23 C24 C25 53.6(3) . . . . ?
C22 C23 C24 C32 -60.1(2) . . . . ?
C22 C23 C24 C37 175.79(19) . . . . ?
C23 C18 C19 C20 -0.4(3) . . . . ?
C23 C24 C25 C26 -117.98(16) . . . . ?
C23 C24 C25 C36 62.3(2) . . . . ?
C23 C24 C32 C27 119.98(16) . . . . ?
C23 C24 C32 C31 -56.8(2) . . . . ?
C23 C24 C37 C1 2.00(18) . . . . ?
C23 C24 C37 C8 -172.99(17) . . . . ?
C24 C25 C26 C27 -0.6(2) . . . . ?
C24 C25 C26 C33 178.75(17) . . . . ?
C24 C25 C36 C35 -179.51(17) . . . . ?
C25 C24 C32 C27 -1.42(18) . . . . ?
C25 C24 C32 C31 -178.17(19) . . . . ?
C25 C24 C37 C1 124.55(15) . . . . ?
C25 C24 C37 C8 -50.4(2) . . . . ?
C25 C26 C27 C28 178.6(2) . . . . ?
C25 C26 C27 C32 -0.3(2) . . . . ?
C25 C26 C33 C34 0.9(3) . . . . ?
C26 C25 C36 C35 0.8(3) . . . . ?
C26 C27 C28 C29 -177.8(2) . . . . ?
C26 C27 C32 C24 1.1(2) . . . . ?
C26 C27 C32 C31 178.16(17) . . . . ?
C26 C33 C34 C35 0.3(4) . . . . ?
C27 C26 C33 C34 -179.9(2) . . . . ?
C27 C28 C29 C30 -0.5(4) . . . . ?
C28 C27 C32 C24 -177.96(17) . . . . ?
C28 C27 C32 C31 -0.9(3) . . . . ?
C28 C29 C30 C31 -0.3(4) . . . . ?
C29 C30 C31 C32 0.5(4) . . . . ?
C30 C31 C32 C24 176.58(19) . . . . ?
C30 C31 C32 C27 0.1(3) . . . . ?
C32 C24 C25 C26 1.22(18) . . . . ?
C32 C24 C25 C36 -178.49(17) . . . . ?
C32 C24 C37 C1 -118.26(16) . . . . ?
C32 C24 C37 C8 66.7(2) . . . . ?
C32 C27 C28 C29 1.1(3) . . . . ?
C33 C26 C27 C28 -0.7(4) . . . . ?
C33 C26 C27 C32 -179.6(2) . . . . ?
C33 C34 C35 C36 -1.1(4) . . . . ?
C34 C35 C36 C25 0.5(3) . . . . ?
C36 C25 C26 C27 179.11(16) . . . . ?
C36 C25 C26 C33 -1.5(3) . . . . ?
C37 C1 C5 C4 -172.24(16) . . . . ?
C37 C1 C5 C6 4.8(3) . . . . ?
C37 C1 C18 C19 -179.59(19) . . . . ?
C37 C1 C18 C23 -4.1(2) . . . . ?
C37 C8 C9 C10 -80.7(2) . . . . ?
C37 C8 C9 C38 105.2(2) . . . . ?
C37 C24 C25 C26 126.77(15) . . . . ?
C37 C24 C25 C36 -52.9(2) . . . . ?
C37 C24 C32 C27 -124.99(16) . . . . ?
C37 C24 C32 C31 58.3(2) . . . . ?
C38 C9 C10 C11 1.3(3) . . . . ?
C38 C39 C40 C41 -35.2(3) . . . . ?
C38 C39 C40 C45 144.11(18) . . . . ?
C38 C39 C46 C11 1.4(3) . . . . ?
C39 C40 C41 C42 178.84(18) . . . . ?
C39 C40 C45 C44 -179.13(17) . . . . ?
C40 C39 C46 C11 -179.11(17) . . . . ?
C40 C41 C42 C43 0.2(3) . . . . ?
C41 C40 C45 C44 0.2(3) . . . . ?
C41 C42 C43 C44 0.4(3) . . . . ?
C42 C43 C44 C45 -0.7(3) . . . . ?
C43 C44 C45 C40 0.4(3) . . . . ?
C45 C40 C41 C42 -0.4(3) . . . . ?
C46 C11 C12 C13 35.8(3) . . . . ?
C46 C11 C12 C47 -145.01(19) . . . . ?
C46 C39 C40 C41 145.37(19) . . . . ?
C46 C39 C40 C45 -35.4(3) . . . . ?
C47 C12 C13 C14 1.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
