# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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 
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data_230421tzl
_database_code_depnum_ccdc_archive 'CCDC 2282206'
loop_
_audit_author_name
_audit_author_address
'Xuebing Leng'
;Shanghai institute of organic chemistry
China
;
_audit_update_record             
;
2023-07-18 deposited with the CCDC.	2025-06-02 downloaded from the CCDC.
;
_audit_creation_date             2023-04-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H27 Br O2'
_chemical_formula_sum            'C30 H27 Br O2'
_chemical_formula_weight         499.42
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.9338 1.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.1211(2)
_cell_length_b                   8.1420(2)
_cell_length_c                   18.9532(4)
_cell_angle_alpha                90.9670(10)
_cell_angle_beta                 99.9990(10)
_cell_angle_gamma                103.2620(10)
_cell_volume                     1199.17(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    213
_cell_measurement_theta_max      54.965
_cell_measurement_theta_min      4.130
_shelx_estimated_absorpt_T_max   0.922
_shelx_estimated_absorpt_T_min   0.893
_exptl_absorpt_coefficient_mu    1.661
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.6184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1125 before and 0.0679 after correction.
The Ratio of minimum to maximum transmission is 0.8237.
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    1.383
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            38765
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.199
_diffrn_reflns_theta_min         4.128
_diffrn_ambient_temperature      213
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1995708
_diffrn_source_voltage           69.78
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.976
_reflns_Friedel_fraction_full    0.978
_reflns_Friedel_fraction_max     0.968
_reflns_number_gt                8303
_reflns_number_total             9020
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 
;
 Flack x determined using 3716 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.017(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         9020
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0290
_refine_ls_restrained_S_all      1.035
_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)+(0.0369P)²+0.1527P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0740
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C14(H14A,
 H14B), C2A(H2AA,H2AB), C3A(H3AA,H3AB), C4A(H4AA,H4AB), C5A(H5AA,H5AB),
 C6A(H6AA,H6AB), C14A(H14C,H14D)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C16(H16), C17(H17), C19(H19), C20(H20),
 C22(H22), C23(H23), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C8A(H8A),
  C9A(H9A), C10A(H10A), C11A(H11A), C16A(H16A), C17A(H17A), C19A(H19A),
 C20A(H20A), C22A(H22A), C23A(H23A), C25A(H25A), C26A(H26A), C27A(H27A),
 C28A(H28A), C30A(H30A)
;
_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 0.92988(5) 0.57948(4) 0.96308(2) 0.07007(15) Uani 1 1 d . . . . .
C1 C 1.0194(4) 1.2466(4) 0.74093(15) 0.0346(6) Uani 1 1 d . . . . .
O1 O 1.2863(3) 1.1810(3) 0.79303(14) 0.0549(6) Uani 1 1 d . . . . .
C2 C 0.9994(4) 1.0946(4) 0.68910(16) 0.0382(7) Uani 1 1 d . . . . .
H2A H 1.001785 0.994717 0.717016 0.046 Uiso 1 1 calc R U . . .
H2B H 1.098748 1.114394 0.664839 0.046 Uiso 1 1 calc R U . . .
O2 O 0.6696(3) 0.8806(3) 0.53262(12) 0.0465(5) Uani 1 1 d . . . . .
C3 C 0.8351(4) 1.0559(4) 0.63196(17) 0.0439(7) Uani 1 1 d . . . . .
H3A H 0.735472 1.050182 0.655284 0.053 Uiso 1 1 calc R U . . .
H3B H 0.839540 1.147898 0.599149 0.053 Uiso 1 1 calc R U . . .
C4 C 0.8129(4) 0.8923(5) 0.58978(18) 0.0451(8) Uani 1 1 d . . . . .
H4A H 0.917024 0.890752 0.570515 0.054 Uiso 1 1 calc R U . . .
H4B H 0.790742 0.796897 0.620439 0.054 Uiso 1 1 calc R U . . .
C5 C 1.0039(4) 1.4060(4) 0.69972(17) 0.0410(7) Uani 1 1 d . . . . .
H5A H 1.085919 1.423276 0.666683 0.049 Uiso 1 1 calc R U . . .
H5B H 0.888026 1.386483 0.670813 0.049 Uiso 1 1 calc R U . . .
C6 C 1.0369(4) 1.5657(4) 0.74739(19) 0.0470(8) Uani 1 1 d . . . . .
H6A H 1.054401 1.663331 0.717651 0.056 Uiso 1 1 calc R U . . .
H6B H 0.934192 1.564823 0.768102 0.056 Uiso 1 1 calc R U . . .
C7 C 1.1885(4) 1.5881(4) 0.80704(17) 0.0416(7) Uani 1 1 d . . . . .
C8 C 1.2584(4) 1.7438(5) 0.8450(2) 0.0538(9) Uani 1 1 d . . . . .
H8 H 1.216350 1.838333 0.830101 0.065 Uiso 1 1 calc R U . . .
C9 C 1.3882(5) 1.7610(6) 0.9039(2) 0.0611(10) Uani 1 1 d . . . . .
H9 H 1.433010 1.866715 0.929127 0.073 Uiso 1 1 calc R U . . .
C10 C 1.4529(5) 1.6244(6) 0.9260(2) 0.0616(10) Uani 1 1 d . . . . .
H10 H 1.537832 1.635356 0.967496 0.074 Uiso 1 1 calc R U . . .
C11 C 1.3926(4) 1.4726(5) 0.88723(18) 0.0508(9) Uani 1 1 d . . . . .
H11 H 1.441445 1.381218 0.900883 0.061 Uiso 1 1 calc R U . . .
C12 C 1.2606(4) 1.4514(4) 0.82805(16) 0.0390(7) Uani 1 1 d . . . . .
C13 C 1.1988(4) 1.2845(4) 0.78769(16) 0.0384(7) Uani 1 1 d . . . . .
C14 C 0.8866(4) 1.2136(4) 0.79313(17) 0.0408(7) Uani 1 1 d . . . . .
H14A H 0.908420 1.313882 0.825849 0.049 Uiso 1 1 calc R U . . .
H14B H 0.770556 1.198743 0.764848 0.049 Uiso 1 1 calc R U . . .
C15 C 0.8920(4) 1.0619(4) 0.83698(16) 0.0393(7) Uani 1 1 d . . . . .
C16 C 1.0075(5) 1.0727(5) 0.90163(17) 0.0482(8) Uani 1 1 d . . . . .
H16 H 1.079131 1.178067 0.919644 0.058 Uiso 1 1 calc R U . . .
C17 C 1.0183(5) 0.9311(5) 0.93954(18) 0.0517(9) Uani 1 1 d . . . . .
H17 H 1.097941 0.939783 0.982620 0.062 Uiso 1 1 calc R U . . .
C18 C 0.9115(5) 0.7769(5) 0.9138(2) 0.0491(9) Uani 1 1 d . . . . .
C19 C 0.7933(5) 0.7631(5) 0.85138(18) 0.0499(8) Uani 1 1 d . . . . .
H19 H 0.719160 0.658098 0.834558 0.060 Uiso 1 1 calc R U . . .
C20 C 0.7846(4) 0.9055(5) 0.81361(18) 0.0467(8) Uani 1 1 d . . . . .
H20 H 0.703624 0.895863 0.770889 0.056 Uiso 1 1 calc R U . . .
C21 C 0.6210(4) 0.7396(4) 0.48719(16) 0.0379(7) Uani 1 1 d . . . . .
C22 C 0.4858(4) 0.7452(4) 0.42948(17) 0.0396(7) Uani 1 1 d . . . . .
H22 H 0.437068 0.839577 0.426190 0.047 Uiso 1 1 calc R U . . .
C23 C 0.4265(4) 0.6155(4) 0.37920(17) 0.0409(7) Uani 1 1 d . . . . .
H23 H 0.339105 0.622709 0.340535 0.049 Uiso 1 1 calc R U . . .
C24 C 0.4935(4) 0.4686(4) 0.38359(17) 0.0380(7) Uani 1 1 d . . . . .
C25 C 0.4322(4) 0.3302(5) 0.3332(2) 0.0489(8) Uani 1 1 d . . . . .
H25 H 0.344532 0.334324 0.294213 0.059 Uiso 1 1 calc R U . . .
C26 C 0.4973(5) 0.1901(5) 0.3398(2) 0.0545(9) Uani 1 1 d . . . . .
H26 H 0.454287 0.098331 0.305671 0.065 Uiso 1 1 calc R U . . .
C27 C 0.6295(5) 0.1832(5) 0.3980(2) 0.0535(9) Uani 1 1 d . . . . .
H27 H 0.674788 0.086707 0.402483 0.064 Uiso 1 1 calc R U . . .
C28 C 0.6918(4) 0.3149(4) 0.44762(19) 0.0458(8) Uani 1 1 d . . . . .
H28 H 0.779495 0.308233 0.486216 0.055 Uiso 1 1 calc R U . . .
C29 C 0.6269(4) 0.4620(4) 0.44217(17) 0.0377(7) Uani 1 1 d . . . . .
C30 C 0.6899(4) 0.6013(4) 0.49338(16) 0.0385(7) Uani 1 1 d . . . . .
H30 H 0.779496 0.598305 0.531759 0.046 Uiso 1 1 calc R U . . .
C1A C -0.1108(4) -0.3413(4) 0.25994(16) 0.0342(6) Uani 1 1 d . . . . .
Br02 Br -0.42473(6) 0.23411(5) 0.03714(3) 0.07738(17) Uani 1 1 d . . . . .
C2A C -0.0987(4) -0.1875(4) 0.30999(17) 0.0397(7) Uani 1 1 d . . . . .
H2AA H -0.095973 -0.088154 0.281336 0.048 Uiso 1 1 calc R U . . .
H2AB H -0.202762 -0.206163 0.331187 0.048 Uiso 1 1 calc R U . . .
C3A C 0.0574(4) -0.1494(4) 0.37022(18) 0.0460(8) Uani 1 1 d . . . . .
H3AA H 0.044778 -0.238833 0.404213 0.055 Uiso 1 1 calc R U . . .
H3AB H 0.160665 -0.149809 0.350116 0.055 Uiso 1 1 calc R U . . .
C4A C 0.0804(4) 0.0174(4) 0.40941(17) 0.0433(7) Uani 1 1 d . . . . .
H4AA H 0.104755 0.109555 0.377368 0.052 Uiso 1 1 calc R U . . .
H4AB H -0.024204 0.022705 0.427625 0.052 Uiso 1 1 calc R U . . .
O004 O 0.2221(3) 0.0314(3) 0.46759(12) 0.0466(5) Uani 1 1 d . . . . .
C5A C -0.1014(4) -0.4989(4) 0.30243(18) 0.0430(7) Uani 1 1 d . . . . .
H5AA H 0.008010 -0.476266 0.336432 0.052 Uiso 1 1 calc R U . . .
H5AB H -0.194419 -0.520742 0.330237 0.052 Uiso 1 1 calc R U . . .
O005 O 0.1142(3) -0.1666(3) 0.20868(14) 0.0496(6) Uani 1 1 d . . . . .
C6A C -0.1155(5) -0.6549(4) 0.2554(2) 0.0482(8) Uani 1 1 d . . . . .
H6AA H -0.091771 -0.746000 0.285821 0.058 Uiso 1 1 calc R U . . .
H6AB H -0.233377 -0.691899 0.228523 0.058 Uiso 1 1 calc R U . . .
C7A C 0.0079(4) -0.6238(4) 0.20340(17) 0.0408(7) Uani 1 1 d . . . . .
C8A C 0.0549(4) -0.7586(4) 0.1722(2) 0.0515(9) Uani 1 1 d . . . . .
H8A H 0.010069 -0.869503 0.184135 0.062 Uiso 1 1 calc R U . . .
C9A C 0.1659(5) -0.7313(6) 0.1242(2) 0.0634(11) Uani 1 1 d . . . . .
H9A H 0.195963 -0.823570 0.103623 0.076 Uiso 1 1 calc R U . . .
C10A C 0.2339(5) -0.5691(6) 0.1059(2) 0.0642(11) Uani 1 1 d . . . . .
H10A H 0.309095 -0.551296 0.072715 0.077 Uiso 1 1 calc R U . . .
C11A C 0.1903(4) -0.4328(5) 0.13675(19) 0.0498(8) Uani 1 1 d . . . . .
H11A H 0.236612 -0.322361 0.124663 0.060 Uiso 1 1 calc R U . . .
C12A C 0.0780(4) -0.4592(4) 0.18573(16) 0.0357(6) Uani 1 1 d . . . . .
C13A C 0.0353(4) -0.3090(4) 0.21741(16) 0.0353(6) Uani 1 1 d . . . . .
C14A C -0.2845(4) -0.3776(4) 0.20521(18) 0.0401(7) Uani 1 1 d . . . . .
H14C H -0.285119 -0.469160 0.170844 0.048 Uiso 1 1 calc R U . . .
H14D H -0.378740 -0.417946 0.231326 0.048 Uiso 1 1 calc R U . . .
C15A C -0.3199(4) -0.2290(4) 0.16389(17) 0.0341(6) Uani 1 1 d . . . . .
C16A C -0.4233(4) -0.1304(4) 0.18592(17) 0.0403(7) Uani 1 1 d . . . . .
H16A H -0.471004 -0.156682 0.227275 0.048 Uiso 1 1 calc R U . . .
C17A C -0.4567(4) 0.0054(4) 0.14788(18) 0.0431(7) Uani 1 1 d . . . . .
H17A H -0.527861 0.070230 0.162756 0.052 Uiso 1 1 calc R U . . .
C18A C -0.3850(4) 0.0440(5) 0.08845(18) 0.0432(8) Uani 1 1 d . . . . .
C19A C -0.2828(4) -0.0514(5) 0.06456(17) 0.0449(7) Uani 1 1 d . . . . .
H19A H -0.235697 -0.024474 0.023106 0.054 Uiso 1 1 calc R U . . .
C20A C -0.2518(4) -0.1860(4) 0.10254(16) 0.0410(7) Uani 1 1 d . . . . .
H20A H -0.182218 -0.251243 0.086639 0.049 Uiso 1 1 calc R U . . .
C21A C 0.2703(4) 0.1754(4) 0.51148(16) 0.0380(7) Uani 1 1 d . . . . .
C22A C 0.4066(4) 0.1739(4) 0.56927(17) 0.0417(7) Uani 1 1 d . . . . .
H22A H 0.457018 0.080652 0.573709 0.050 Uiso 1 1 calc R U . . .
C23A C 0.4641(4) 0.3078(4) 0.61827(17) 0.0422(7) Uani 1 1 d . . . . .
H23A H 0.553130 0.304727 0.656864 0.051 Uiso 1 1 calc R U . . .
C24A C 0.3934(4) 0.4518(4) 0.61265(17) 0.0385(7) Uani 1 1 d . . . . .
C25A C 0.4500(4) 0.5918(5) 0.6625(2) 0.0500(8) Uani 1 1 d . . . . .
H25A H 0.537960 0.591211 0.701894 0.060 Uiso 1 1 calc R U . . .
C26A C 0.3795(5) 0.7278(5) 0.6547(2) 0.0545(9) Uani 1 1 d . . . . .
H26A H 0.417224 0.819604 0.688922 0.065 Uiso 1 1 calc R U . . .
C27A C 0.2501(5) 0.7312(4) 0.5954(2) 0.0522(9) Uani 1 1 d . . . . .
H27A H 0.203540 0.826689 0.589573 0.063 Uiso 1 1 calc R U . . .
C28A C 0.1920(4) 0.5982(4) 0.54660(19) 0.0450(7) Uani 1 1 d . . . . .
H28A H 0.104267 0.602054 0.507565 0.054 Uiso 1 1 calc R U . . .
C29A C 0.2606(4) 0.4539(4) 0.55330(16) 0.0358(6) Uani 1 1 d . . . . .
C30A C 0.1995(4) 0.3115(4) 0.50339(16) 0.0382(7) Uani 1 1 d . . . . .
H30A H 0.109810 0.311362 0.464666 0.046 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 C18 1.895(4) . ?
C1 C2 1.527(4) . ?
C1 C5 1.545(4) . ?
C1 C13 1.530(4) . ?
C1 C14 1.568(4) . ?
O1 C13 1.216(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 C3 1.532(4) . ?
O2 C4 1.430(4) . ?
O2 C21 1.363(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 C4 1.500(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 C6 1.515(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 C7 1.495(5) . ?
C7 C8 1.394(5) . ?
C7 C12 1.405(5) . ?
C8 H8 0.9400 . ?
C8 C9 1.377(6) . ?
C9 H9 0.9400 . ?
C9 C10 1.377(6) . ?
C10 H10 0.9400 . ?
C10 C11 1.369(6) . ?
C11 H11 0.9400 . ?
C11 C12 1.389(5) . ?
C12 C13 1.484(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 C15 1.505(5) . ?
C15 C16 1.396(5) . ?
C15 C20 1.384(5) . ?
C16 H16 0.9400 . ?
C16 C17 1.380(5) . ?
C17 H17 0.9400 . ?
C17 C18 1.378(5) . ?
C18 C19 1.372(5) . ?
C19 H19 0.9400 . ?
C19 C20 1.382(5) . ?
C20 H20 0.9400 . ?
C21 C22 1.419(4) . ?
C21 C30 1.366(5) . ?
C22 H22 0.9400 . ?
C22 C23 1.352(4) . ?
C23 H23 0.9400 . ?
C23 C24 1.422(5) . ?
C24 C25 1.403(5) . ?
C24 C29 1.421(4) . ?
C25 H25 0.9400 . ?
C25 C26 1.362(5) . ?
C26 H26 0.9400 . ?
C26 C27 1.412(6) . ?
C27 H27 0.9400 . ?
C27 C28 1.357(5) . ?
C28 H28 0.9400 . ?
C28 C29 1.413(5) . ?
C29 C30 1.419(5) . ?
C30 H30 0.9400 . ?
C1A C2A 1.533(4) . ?
C1A C5A 1.536(4) . ?
C1A C13A 1.524(4) . ?
C1A C14A 1.563(4) . ?
Br02 C18A 1.902(4) . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A C3A 1.520(4) . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A C4A 1.494(5) . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A O004 1.431(4) . ?
O004 C21A 1.365(4) . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A C6A 1.510(5) . ?
O005 C13A 1.219(4) . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A C7A 1.508(5) . ?
C7A C8A 1.396(5) . ?
C7A C12A 1.401(4) . ?
C8A H8A 0.9400 . ?
C8A C9A 1.374(6) . ?
C9A H9A 0.9400 . ?
C9A C10A 1.385(7) . ?
C10A H10A 0.9400 . ?
C10A C11A 1.389(6) . ?
C11A H11A 0.9400 . ?
C11A C12A 1.397(5) . ?
C12A C13A 1.490(4) . ?
C14A H14C 0.9800 . ?
C14A H14D 0.9800 . ?
C14A C15A 1.508(5) . ?
C15A C16A 1.394(4) . ?
C15A C20A 1.389(5) . ?
C16A H16A 0.9400 . ?
C16A C17A 1.383(5) . ?
C17A H17A 0.9400 . ?
C17A C18A 1.365(5) . ?
C18A C19A 1.383(5) . ?
C19A H19A 0.9400 . ?
C19A C20A 1.368(5) . ?
C20A H20A 0.9400 . ?
C21A C22A 1.418(4) . ?
C21A C30A 1.360(5) . ?
C22A H22A 0.9400 . ?
C22A C23A 1.361(5) . ?
C23A H23A 0.9400 . ?
C23A C24A 1.417(5) . ?
C24A C25A 1.406(5) . ?
C24A C29A 1.420(4) . ?
C25A H25A 0.9400 . ?
C25A C26A 1.358(5) . ?
C26A H26A 0.9400 . ?
C26A C27A 1.404(6) . ?
C27A H27A 0.9400 . ?
C27A C28A 1.353(5) . ?
C28A H28A 0.9400 . ?
C28A C29A 1.410(5) . ?
C29A C30A 1.422(4) . ?
C30A H30A 0.9400 . ?

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 C5 111.0(2) . . ?
C2 C1 C13 109.2(2) . . ?
C2 C1 C14 112.6(3) . . ?
C5 C1 C14 109.8(2) . . ?
C13 C1 C5 107.2(2) . . ?
C13 C1 C14 106.9(2) . . ?
C1 C2 H2A 108.5 . . ?
C1 C2 H2B 108.5 . . ?
C1 C2 C3 115.2(2) . . ?
H2A C2 H2B 107.5 . . ?
C3 C2 H2A 108.5 . . ?
C3 C2 H2B 108.5 . . ?
C21 O2 C4 118.0(2) . . ?
C2 C3 H3A 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 C2 111.9(3) . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
O2 C4 C3 106.9(3) . . ?
O2 C4 H4A 110.4 . . ?
O2 C4 H4B 110.4 . . ?
C3 C4 H4A 110.4 . . ?
C3 C4 H4B 110.4 . . ?
H4A C4 H4B 108.6 . . ?
C1 C5 H5A 108.7 . . ?
C1 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
C6 C5 C1 114.2(3) . . ?
C6 C5 H5A 108.7 . . ?
C6 C5 H5B 108.7 . . ?
C5 C6 H6A 108.7 . . ?
C5 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C7 C6 C5 114.4(3) . . ?
C7 C6 H6A 108.7 . . ?
C7 C6 H6B 108.7 . . ?
C8 C7 C6 120.9(3) . . ?
C8 C7 C12 118.2(3) . . ?
C12 C7 C6 120.9(3) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.0(4) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(4) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.6(4) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 121.0(4) . . ?
C12 C11 H11 119.5 . . ?
C7 C12 C13 121.1(3) . . ?
C11 C12 C7 119.7(3) . . ?
C11 C12 C13 119.3(3) . . ?
O1 C13 C1 121.6(3) . . ?
O1 C13 C12 121.0(3) . . ?
C12 C13 C1 117.4(3) . . ?
C1 C14 H14A 108.7 . . ?
C1 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C15 C14 C1 114.4(3) . . ?
C15 C14 H14A 108.7 . . ?
C15 C14 H14B 108.7 . . ?
C16 C15 C14 121.4(3) . . ?
C20 C15 C14 120.9(3) . . ?
C20 C15 C16 117.6(3) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.1(3) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.5(3) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 Br1 120.2(3) . . ?
C19 C18 Br1 119.0(3) . . ?
C19 C18 C17 120.7(4) . . ?
C18 C19 H19 120.4 . . ?
C18 C19 C20 119.2(3) . . ?
C20 C19 H19 120.4 . . ?
C15 C20 H20 119.1 . . ?
C19 C20 C15 121.8(3) . . ?
C19 C20 H20 119.1 . . ?
O2 C21 C22 113.7(3) . . ?
O2 C21 C30 126.0(3) . . ?
C30 C21 C22 120.3(3) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121.4(3) . . ?
C24 C23 H23 119.3 . . ?
C25 C24 C23 122.8(3) . . ?
C25 C24 C29 119.1(3) . . ?
C29 C24 C23 118.1(3) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.3(3) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.7(3) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.5(3) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 119.5 . . ?
C27 C28 C29 121.1(3) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 C24 118.4(3) . . ?
C28 C29 C30 122.1(3) . . ?
C30 C29 C24 119.5(3) . . ?
C21 C30 C29 120.3(3) . . ?
C21 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C2A C1A C5A 111.2(3) . . ?
C2A C1A C14A 109.6(2) . . ?
C5A C1A C14A 109.0(2) . . ?
C13A C1A C2A 110.9(2) . . ?
C13A C1A C5A 108.1(2) . . ?
C13A C1A C14A 107.9(2) . . ?
C1A C2A H2AA 108.6 . . ?
C1A C2A H2AB 108.6 . . ?
H2AA C2A H2AB 107.6 . . ?
C3A C2A C1A 114.5(3) . . ?
C3A C2A H2AA 108.6 . . ?
C3A C2A H2AB 108.6 . . ?
C2A C3A H3AA 109.1 . . ?
C2A C3A H3AB 109.1 . . ?
H3AA C3A H3AB 107.8 . . ?
C4A C3A C2A 112.4(3) . . ?
C4A C3A H3AA 109.1 . . ?
C4A C3A H3AB 109.1 . . ?
C3A C4A H4AA 110.4 . . ?
C3A C4A H4AB 110.4 . . ?
H4AA C4A H4AB 108.6 . . ?
O004 C4A C3A 106.7(3) . . ?
O004 C4A H4AA 110.4 . . ?
O004 C4A H4AB 110.4 . . ?
C21A O004 C4A 118.0(2) . . ?
C1A C5A H5AA 108.9 . . ?
C1A C5A H5AB 108.9 . . ?
H5AA C5A H5AB 107.7 . . ?
C6A C5A C1A 113.3(3) . . ?
C6A C5A H5AA 108.9 . . ?
C6A C5A H5AB 108.9 . . ?
C5A C6A H6AA 109.2 . . ?
C5A C6A H6AB 109.2 . . ?
H6AA C6A H6AB 107.9 . . ?
C7A C6A C5A 112.1(3) . . ?
C7A C6A H6AA 109.2 . . ?
C7A C6A H6AB 109.2 . . ?
C8A C7A C6A 120.6(3) . . ?
C8A C7A C12A 118.8(3) . . ?
C12A C7A C6A 120.7(3) . . ?
C7A C8A H8A 119.6 . . ?
C9A C8A C7A 120.8(4) . . ?
C9A C8A H8A 119.6 . . ?
C8A C9A H9A 119.7 . . ?
C8A C9A C10A 120.6(4) . . ?
C10A C9A H9A 119.7 . . ?
C9A C10A H10A 120.2 . . ?
C9A C10A C11A 119.6(4) . . ?
C11A C10A H10A 120.2 . . ?
C10A C11A H11A 119.9 . . ?
C10A C11A C12A 120.2(4) . . ?
C12A C11A H11A 119.9 . . ?
C7A C12A C13A 121.8(3) . . ?
C11A C12A C7A 120.0(3) . . ?
C11A C12A C13A 118.2(3) . . ?
O005 C13A C1A 122.0(3) . . ?
O005 C13A C12A 120.6(3) . . ?
C12A C13A C1A 117.4(2) . . ?
C1A C14A H14C 108.5 . . ?
C1A C14A H14D 108.5 . . ?
H14C C14A H14D 107.5 . . ?
C15A C14A C1A 115.3(2) . . ?
C15A C14A H14C 108.5 . . ?
C15A C14A H14D 108.5 . . ?
C16A C15A C14A 120.9(3) . . ?
C20A C15A C14A 121.4(3) . . ?
C20A C15A C16A 117.7(3) . . ?
C15A C16A H16A 119.5 . . ?
C17A C16A C15A 121.0(3) . . ?
C17A C16A H16A 119.5 . . ?
C16A C17A H17A 120.5 . . ?
C18A C17A C16A 119.1(3) . . ?
C18A C17A H17A 120.5 . . ?
C17A C18A Br02 119.5(3) . . ?
C17A C18A C19A 121.6(3) . . ?
C19A C18A Br02 118.9(3) . . ?
C18A C19A H19A 120.7 . . ?
C20A C19A C18A 118.6(3) . . ?
C20A C19A H19A 120.7 . . ?
C15A C20A H20A 119.0 . . ?
C19A C20A C15A 122.0(3) . . ?
C19A C20A H20A 119.0 . . ?
O004 C21A C22A 113.7(3) . . ?
C30A C21A O004 125.7(3) . . ?
C30A C21A C22A 120.6(3) . . ?
C21A C22A H22A 120.1 . . ?
C23A C22A C21A 119.8(3) . . ?
C23A C22A H22A 120.1 . . ?
C22A C23A H23A 119.1 . . ?
C22A C23A C24A 121.7(3) . . ?
C24A C23A H23A 119.1 . . ?
C23A C24A C29A 117.9(3) . . ?
C25A C24A C23A 123.0(3) . . ?
C25A C24A C29A 119.1(3) . . ?
C24A C25A H25A 119.5 . . ?
C26A C25A C24A 121.0(3) . . ?
C26A C25A H25A 119.5 . . ?
C25A C26A H26A 120.0 . . ?
C25A C26A C27A 120.0(3) . . ?
C27A C26A H26A 120.0 . . ?
C26A C27A H27A 119.7 . . ?
C28A C27A C26A 120.6(3) . . ?
C28A C27A H27A 119.7 . . ?
C27A C28A H28A 119.4 . . ?
C27A C28A C29A 121.1(3) . . ?
C29A C28A H28A 119.4 . . ?
C24A C29A C30A 119.6(3) . . ?
C28A C29A C24A 118.2(3) . . ?
C28A C29A C30A 122.1(3) . . ?
C21A C30A C29A 120.3(3) . . ?
C21A C30A H30A 119.9 . . ?
C29A C30A H30A 119.9 . . ?

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 C18 C19 C20 -177.2(3) . . . . ?
C1 C2 C3 C4 -172.2(3) . . . . ?
C1 C5 C6 C7 43.8(4) . . . . ?
C1 C14 C15 C16 85.2(4) . . . . ?
C1 C14 C15 C20 -93.3(4) . . . . ?
C2 C1 C5 C6 -175.2(3) . . . . ?
C2 C1 C13 O1 -17.0(4) . . . . ?
C2 C1 C13 C12 164.6(3) . . . . ?
C2 C1 C14 C15 56.6(3) . . . . ?
C2 C3 C4 O2 -172.5(3) . . . . ?
O2 C21 C22 C23 178.6(3) . . . . ?
O2 C21 C30 C29 179.9(3) . . . . ?
C4 O2 C21 C22 -175.8(3) . . . . ?
C4 O2 C21 C30 4.3(5) . . . . ?
C5 C1 C2 C3 -54.3(3) . . . . ?
C5 C1 C13 O1 -137.3(3) . . . . ?
C5 C1 C13 C12 44.4(3) . . . . ?
C5 C1 C14 C15 -179.2(3) . . . . ?
C5 C6 C7 C8 165.3(3) . . . . ?
C5 C6 C7 C12 -16.9(4) . . . . ?
C6 C7 C8 C9 174.3(3) . . . . ?
C6 C7 C12 C11 -175.0(3) . . . . ?
C6 C7 C12 C13 5.5(5) . . . . ?
C7 C8 C9 C10 0.7(5) . . . . ?
C7 C12 C13 C1 -20.9(4) . . . . ?
C7 C12 C13 O1 160.7(3) . . . . ?
C8 C7 C12 C11 2.9(4) . . . . ?
C8 C7 C12 C13 -176.7(3) . . . . ?
C8 C9 C10 C11 2.9(6) . . . . ?
C9 C10 C11 C12 -3.5(6) . . . . ?
C10 C11 C12 C7 0.6(5) . . . . ?
C10 C11 C12 C13 -179.8(3) . . . . ?
C11 C12 C13 C1 159.5(3) . . . . ?
C11 C12 C13 O1 -18.9(5) . . . . ?
C12 C7 C8 C9 -3.5(5) . . . . ?
C13 C1 C2 C3 -172.2(3) . . . . ?
C13 C1 C5 C6 -56.1(3) . . . . ?
C13 C1 C14 C15 -63.3(3) . . . . ?
C14 C1 C2 C3 69.3(3) . . . . ?
C14 C1 C5 C6 59.6(3) . . . . ?
C14 C1 C13 O1 105.1(3) . . . . ?
C14 C1 C13 C12 -73.3(3) . . . . ?
C14 C15 C16 C17 -176.3(3) . . . . ?
C14 C15 C20 C19 176.9(3) . . . . ?
C15 C16 C17 C18 -1.0(5) . . . . ?
C16 C15 C20 C19 -1.7(5) . . . . ?
C16 C17 C18 Br1 177.7(3) . . . . ?
C16 C17 C18 C19 -0.8(5) . . . . ?
C17 C18 C19 C20 1.3(5) . . . . ?
C18 C19 C20 C15 0.0(5) . . . . ?
C20 C15 C16 C17 2.2(5) . . . . ?
C21 O2 C4 C3 -178.6(3) . . . . ?
C21 C22 C23 C24 1.9(5) . . . . ?
C22 C21 C30 C29 0.0(5) . . . . ?
C22 C23 C24 C25 178.5(3) . . . . ?
C22 C23 C24 C29 -0.7(4) . . . . ?
C23 C24 C25 C26 -178.8(3) . . . . ?
C23 C24 C29 C28 178.8(3) . . . . ?
C23 C24 C29 C30 -0.8(4) . . . . ?
C24 C25 C26 C27 -0.3(5) . . . . ?
C24 C29 C30 C21 1.1(4) . . . . ?
C25 C24 C29 C28 -0.5(4) . . . . ?
C25 C24 C29 C30 180.0(3) . . . . ?
C25 C26 C27 C28 0.2(5) . . . . ?
C26 C27 C28 C29 -0.3(5) . . . . ?
C27 C28 C29 C24 0.4(5) . . . . ?
C27 C28 C29 C30 180.0(3) . . . . ?
C28 C29 C30 C21 -178.4(3) . . . . ?
C29 C24 C25 C26 0.4(5) . . . . ?
C30 C21 C22 C23 -1.5(5) . . . . ?
C1A C2A C3A C4A 169.9(3) . . . . ?
C1A C5A C6A C7A 50.7(4) . . . . ?
C1A C14A C15A C16A -97.0(3) . . . . ?
C1A C14A C15A C20A 83.3(4) . . . . ?
Br02 C18A C19A C20A 178.7(2) . . . . ?
C2A C1A C5A C6A 179.1(3) . . . . ?
C2A C1A C13A O005 -20.7(4) . . . . ?
C2A C1A C13A C12A 159.9(2) . . . . ?
C2A C1A C14A C15A 52.8(3) . . . . ?
C2A C3A C4A O004 175.6(3) . . . . ?
C3A C4A O004 C21A 179.3(3) . . . . ?
C4A O004 C21A C22A 177.3(3) . . . . ?
C4A O004 C21A C30A -2.7(5) . . . . ?
O004 C21A C22A C23A -178.2(3) . . . . ?
O004 C21A C30A C29A 179.5(3) . . . . ?
C5A C1A C2A C3A 53.9(4) . . . . ?
C5A C1A C13A O005 -142.8(3) . . . . ?
C5A C1A C13A C12A 37.8(3) . . . . ?
C5A C1A C14A C15A 174.8(3) . . . . ?
C5A C6A C7A C8A 159.4(3) . . . . ?
C5A C6A C7A C12A -20.3(4) . . . . ?
C6A C7A C8A C9A 179.4(3) . . . . ?
C6A C7A C12A C11A -179.2(3) . . . . ?
C6A C7A C12A C13A 0.3(4) . . . . ?
C7A C8A C9A C10A 0.1(6) . . . . ?
C7A C12A C13A C1A -10.2(4) . . . . ?
C7A C12A C13A O005 170.4(3) . . . . ?
C8A C7A C12A C11A 1.1(4) . . . . ?
C8A C7A C12A C13A -179.4(3) . . . . ?
C8A C9A C10A C11A 0.5(6) . . . . ?
C9A C10A C11A C12A -0.3(6) . . . . ?
C10A C11A C12A C7A -0.5(5) . . . . ?
C10A C11A C12A C13A 180.0(3) . . . . ?
C11A C12A C13A C1A 169.3(3) . . . . ?
C11A C12A C13A O005 -10.1(4) . . . . ?
C12A C7A C8A C9A -0.9(5) . . . . ?
C13A C1A C2A C3A -66.4(3) . . . . ?
C13A C1A C5A C6A -58.9(3) . . . . ?
C13A C1A C14A C15A -68.1(3) . . . . ?
C14A C1A C2A C3A 174.6(3) . . . . ?
C14A C1A C5A C6A 58.1(3) . . . . ?
C14A C1A C13A O005 99.4(3) . . . . ?
C14A C1A C13A C12A -80.0(3) . . . . ?
C14A C15A C16A C17A -179.6(3) . . . . ?
C14A C15A C20A C19A -180.0(3) . . . . ?
C15A C16A C17A C18A -0.9(5) . . . . ?
C16A C15A C20A C19A 0.3(4) . . . . ?
C16A C17A C18A Br02 -178.3(2) . . . . ?
C16A C17A C18A C19A 1.4(5) . . . . ?
C17A C18A C19A C20A -1.0(5) . . . . ?
C18A C19A C20A C15A 0.1(5) . . . . ?
C20A C15A C16A C17A 0.0(4) . . . . ?
C21A C22A C23A C24A -1.1(5) . . . . ?
C22A C21A C30A C29A -0.5(5) . . . . ?
C22A C23A C24A C25A 179.9(3) . . . . ?
C22A C23A C24A C29A -0.8(5) . . . . ?
C23A C24A C25A C26A 179.4(3) . . . . ?
C23A C24A C29A C28A -178.8(3) . . . . ?
C23A C24A C29A C30A 2.1(4) . . . . ?
C24A C25A C26A C27A -1.1(6) . . . . ?
C24A C29A C30A C21A -1.5(4) . . . . ?
C25A C24A C29A C28A 0.6(4) . . . . ?
C25A C24A C29A C30A -178.5(3) . . . . ?
C25A C26A C27A C28A 1.5(6) . . . . ?
C26A C27A C28A C29A -0.8(5) . . . . ?
C27A C28A C29A C24A -0.2(5) . . . . ?
C27A C28A C29A C30A 178.9(3) . . . . ?
C28A C29A C30A C21A 179.4(3) . . . . ?
C29A C24A C25A C26A 0.1(5) . . . . ?
C30A C21A C22A C23A 1.8(5) . . . . ?

_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_230531tzl
_database_code_depnum_ccdc_archive 'CCDC 2282207'
loop_
_audit_author_name
_audit_author_address
'Xuebing Leng'
;Shanghai institute of organic chemistry
China
;
_audit_update_record             
;
2023-07-18 deposited with the CCDC.	2025-06-02 downloaded from the CCDC.
;
_audit_creation_date             2023-05-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H26 O2'
_chemical_formula_sum            'C25 H26 O2'
_chemical_formula_weight         358.46
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   6.3710(2)
_cell_length_b                   10.0598(2)
_cell_length_c                   31.1131(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1994.07(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    296
_cell_measurement_theta_max      54.83
_cell_measurement_theta_min      4.02
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.975
_exptl_absorpt_coefficient_mu    0.367
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.4302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1779 before and 0.1080 after correction.
The Ratio of minimum to maximum transmission is 0.5730.
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    1.194
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            23258
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.927
_diffrn_reflns_theta_min         4.018
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1995708
_diffrn_source_voltage           69.78
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.711
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                3370
_reflns_number_total             3789
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 
;
 Flack x determined using 1264 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3789
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0475
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0815P)²+0.1431P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1239
_refine_ls_wR_factor_ref         0.1305
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B),
 C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17), C18(H18),
 C20(H20), C21(H21), C22(H22), C23(H23), C25(H25)
;
_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 0.7658(4) 0.5576(2) 0.70142(7) 0.0403(5) Uani 1 1 d . . . . .
O1 O 1.0862(3) 0.44160(18) 0.71796(7) 0.0629(5) Uani 1 1 d . . . . .
C2 C 0.9691(4) 0.5326(2) 0.72696(8) 0.0449(5) Uani 1 1 d . . . . .
O2 O 0.2797(3) 0.32240(18) 0.60388(5) 0.0534(5) Uani 1 1 d . . . . .
C3 C 1.0127(4) 0.6211(3) 0.76453(9) 0.0573(7) Uani 1 1 d . . . . .
H3A H 1.040143 0.710624 0.754359 0.069 Uiso 1 1 calc R U . . .
H3B H 1.137146 0.589904 0.779379 0.069 Uiso 1 1 calc R U . . .
C4 C 0.8290(5) 0.6237(3) 0.79565(9) 0.0595(7) Uani 1 1 d . . . . .
H4A H 0.811867 0.536671 0.808633 0.071 Uiso 1 1 calc R U . . .
H4B H 0.856425 0.687324 0.818385 0.071 Uiso 1 1 calc R U . . .
C5 C 0.6300(4) 0.6619(3) 0.77194(8) 0.0534(6) Uani 1 1 d . . . . .
H5A H 0.643681 0.751830 0.761003 0.064 Uiso 1 1 calc R U . . .
H5B H 0.512404 0.660152 0.791728 0.064 Uiso 1 1 calc R U . . .
C6 C 0.5873(4) 0.5674(3) 0.73479(8) 0.0485(6) Uani 1 1 d . . . . .
H6A H 0.460499 0.595973 0.720217 0.058 Uiso 1 1 calc R U . . .
H6B H 0.561186 0.479410 0.746382 0.058 Uiso 1 1 calc R U . . .
C7 C 0.7274(4) 0.4386(2) 0.67109(8) 0.0462(5) Uani 1 1 d . . . . .
H7A H 0.836450 0.437737 0.649350 0.055 Uiso 1 1 calc R U . . .
H7B H 0.739706 0.357118 0.687554 0.055 Uiso 1 1 calc R U . . .
C8 C 0.5145(4) 0.4398(2) 0.64876(8) 0.0489(6) Uani 1 1 d . . . . .
H8A H 0.404083 0.438436 0.670219 0.059 Uiso 1 1 calc R U . . .
H8B H 0.500270 0.521131 0.632249 0.059 Uiso 1 1 calc R U . . .
C9 C 0.4900(4) 0.3218(3) 0.61929(8) 0.0481(5) Uani 1 1 d . . . . .
H9A H 0.587578 0.328295 0.595451 0.058 Uiso 1 1 calc R U . . .
H9B H 0.518295 0.240108 0.634780 0.058 Uiso 1 1 calc R U . . .
C10 C 0.7972(4) 0.6840(2) 0.67468(8) 0.0473(5) Uani 1 1 d . . . . .
C11 C 0.9818(5) 0.7015(3) 0.65180(10) 0.0689(8) Uani 1 1 d . . . . .
H11 H 1.086881 0.637637 0.653708 0.083 Uiso 1 1 calc R U . . .
C12 C 1.0131(7) 0.8127(5) 0.62606(12) 0.0938(13) Uani 1 1 d . . . . .
H12 H 1.138558 0.823095 0.611162 0.113 Uiso 1 1 calc R U . . .
C13 C 0.8584(10) 0.9071(4) 0.62267(13) 0.1002(15) Uani 1 1 d . . . . .
H13 H 0.878776 0.981624 0.605469 0.120 Uiso 1 1 calc R U . . .
C14 C 0.6758(8) 0.8915(3) 0.64448(12) 0.0908(13) Uani 1 1 d . . . . .
H14 H 0.570677 0.955161 0.641982 0.109 Uiso 1 1 calc R U . . .
C15 C 0.6443(6) 0.7810(3) 0.67057(10) 0.0663(8) Uani 1 1 d . . . . .
H15 H 0.518631 0.772088 0.685484 0.080 Uiso 1 1 calc R U . . .
C16 C 0.2263(4) 0.2276(2) 0.57432(7) 0.0462(5) Uani 1 1 d . . . . .
C17 C 0.0235(4) 0.2442(3) 0.55646(8) 0.0522(6) Uani 1 1 d . . . . .
H17 H -0.062778 0.312554 0.566127 0.063 Uiso 1 1 calc R U . . .
C18 C -0.0451(4) 0.1606(3) 0.52527(8) 0.0552(6) Uani 1 1 d . . . . .
H18 H -0.179476 0.171429 0.514149 0.066 Uiso 1 1 calc R U . . .
C19 C 0.0834(5) 0.0573(2) 0.50935(8) 0.0529(6) Uani 1 1 d . . . . .
C20 C 0.0239(6) -0.0260(3) 0.47460(9) 0.0685(8) Uani 1 1 d . . . . .
H20 H -0.107858 -0.015799 0.462174 0.082 Uiso 1 1 calc R U . . .
C21 C 0.1571(7) -0.1205(3) 0.45921(10) 0.0808(11) Uani 1 1 d . . . . .
H21 H 0.116910 -0.172809 0.435964 0.097 Uiso 1 1 calc R U . . .
C22 C 0.3530(7) -0.1394(3) 0.47808(11) 0.0844(11) Uani 1 1 d . . . . .
H22 H 0.441557 -0.205432 0.467643 0.101 Uiso 1 1 calc R U . . .
C23 C 0.4169(6) -0.0621(3) 0.51176(10) 0.0685(8) Uani 1 1 d . . . . .
H23 H 0.547919 -0.076123 0.524120 0.082 Uiso 1 1 calc R U . . .
C24 C 0.2846(5) 0.0392(2) 0.52790(8) 0.0528(6) Uani 1 1 d . . . . .
C25 C 0.3524(4) 0.1262(3) 0.56110(8) 0.0501(6) Uani 1 1 d . . . . .
H25 H 0.483094 0.113850 0.573824 0.060 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.540(3) . ?
C1 C6 1.543(3) . ?
C1 C7 1.544(3) . ?
C1 C10 1.533(3) . ?
O1 C2 1.214(3) . ?
C2 C3 1.495(3) . ?
O2 C9 1.423(3) . ?
O2 C16 1.368(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.519(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.517(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.522(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.524(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.508(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.386(4) . ?
C10 C15 1.385(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.390(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.373(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.356(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.391(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.416(4) . ?
C16 C25 1.363(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.357(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.413(4) . ?
C19 C20 1.419(4) . ?
C19 C24 1.417(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.362(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.393(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.367(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.414(4) . ?
C24 C25 1.421(4) . ?
C25 H25 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
C2 C1 C6 106.45(18) . . ?
C2 C1 C7 108.82(18) . . ?
C7 C1 C6 110.10(19) . . ?
C10 C1 C2 107.80(19) . . ?
C10 C1 C6 114.1(2) . . ?
C10 C1 C7 109.38(18) . . ?
O1 C2 C1 121.4(2) . . ?
O1 C2 C3 121.0(2) . . ?
C3 C2 C1 117.5(2) . . ?
C16 O2 C9 117.25(19) . . ?
C2 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
C2 C3 C4 111.4(2) . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C3 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C5 C4 C3 109.8(2) . . ?
C5 C4 H4A 109.7 . . ?
C5 C4 H4B 109.7 . . ?
C4 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
C4 C5 C6 111.1(2) . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
C1 C6 H6A 108.6 . . ?
C1 C6 H6B 108.6 . . ?
C5 C6 C1 114.8(2) . . ?
C5 C6 H6A 108.6 . . ?
C5 C6 H6B 108.6 . . ?
H6A C6 H6B 107.5 . . ?
C1 C7 H7A 108.6 . . ?
C1 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 C1 114.4(2) . . ?
C8 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 C7 111.3(2) . . ?
C9 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
O2 C9 C8 107.4(2) . . ?
O2 C9 H9A 110.2 . . ?
O2 C9 H9B 110.2 . . ?
C8 C9 H9A 110.2 . . ?
C8 C9 H9B 110.2 . . ?
H9A C9 H9B 108.5 . . ?
C11 C10 C1 119.7(2) . . ?
C15 C10 C1 122.9(2) . . ?
C15 C10 C11 117.4(3) . . ?
C10 C11 H11 119.3 . . ?
C10 C11 C12 121.3(4) . . ?
C12 C11 H11 119.3 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.9(4) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.8(3) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.6(4) . . ?
C15 C14 H14 119.7 . . ?
C10 C15 C14 121.1(4) . . ?
C10 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
O2 C16 C17 114.1(2) . . ?
C25 C16 O2 125.3(2) . . ?
C25 C16 C17 120.5(2) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.1(3) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.3 . . ?
C17 C18 C19 121.4(3) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C20 123.1(3) . . ?
C18 C19 C24 118.4(2) . . ?
C24 C19 C20 118.4(3) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 120.9(3) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.4(3) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.8(3) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.3(3) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C25 119.5(3) . . ?
C23 C24 C19 119.1(2) . . ?
C23 C24 C25 121.4(3) . . ?
C16 C25 C24 120.1(2) . . ?
C16 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?

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 53.6(3) . . . . ?
C1 C7 C8 C9 179.19(19) . . . . ?
C1 C10 C11 C12 177.8(3) . . . . ?
C1 C10 C15 C14 -177.2(3) . . . . ?
O1 C2 C3 C4 -123.9(3) . . . . ?
C2 C1 C6 C5 50.1(3) . . . . ?
C2 C1 C7 C8 171.17(19) . . . . ?
C2 C1 C10 C11 45.6(3) . . . . ?
C2 C1 C10 C15 -137.4(2) . . . . ?
C2 C3 C4 C5 -54.6(3) . . . . ?
O2 C16 C17 C18 176.9(2) . . . . ?
O2 C16 C25 C24 -175.6(2) . . . . ?
C3 C4 C5 C6 57.0(3) . . . . ?
C4 C5 C6 C1 -57.4(3) . . . . ?
C6 C1 C2 O1 128.4(2) . . . . ?
C6 C1 C2 C3 -49.0(3) . . . . ?
C6 C1 C7 C8 54.9(3) . . . . ?
C6 C1 C10 C11 163.6(2) . . . . ?
C6 C1 C10 C15 -19.3(3) . . . . ?
C7 C1 C2 O1 9.8(3) . . . . ?
C7 C1 C2 C3 -167.6(2) . . . . ?
C7 C1 C6 C5 167.8(2) . . . . ?
C7 C1 C10 C11 -72.6(3) . . . . ?
C7 C1 C10 C15 104.5(3) . . . . ?
C7 C8 C9 O2 173.3(2) . . . . ?
C9 O2 C16 C17 -172.5(2) . . . . ?
C9 O2 C16 C25 5.8(3) . . . . ?
C10 C1 C2 O1 -108.7(2) . . . . ?
C10 C1 C2 C3 73.8(3) . . . . ?
C10 C1 C6 C5 -68.7(3) . . . . ?
C10 C1 C7 C8 -71.3(3) . . . . ?
C10 C11 C12 C13 -0.6(5) . . . . ?
C11 C10 C15 C14 0.0(4) . . . . ?
C11 C12 C13 C14 0.0(6) . . . . ?
C12 C13 C14 C15 0.5(6) . . . . ?
C13 C14 C15 C10 -0.5(5) . . . . ?
C15 C10 C11 C12 0.6(4) . . . . ?
C16 O2 C9 C8 176.12(19) . . . . ?
C16 C17 C18 C19 -1.1(4) . . . . ?
C17 C16 C25 C24 2.6(4) . . . . ?
C17 C18 C19 C20 -175.1(3) . . . . ?
C17 C18 C19 C24 2.4(4) . . . . ?
C18 C19 C20 C21 177.2(3) . . . . ?
C18 C19 C24 C23 -178.8(2) . . . . ?
C18 C19 C24 C25 -1.2(3) . . . . ?
C19 C20 C21 C22 1.6(5) . . . . ?
C19 C24 C25 C16 -1.3(4) . . . . ?
C20 C19 C24 C23 -1.1(4) . . . . ?
C20 C19 C24 C25 176.5(2) . . . . ?
C20 C21 C22 C23 -1.2(5) . . . . ?
C21 C22 C23 C24 -0.3(5) . . . . ?
C22 C23 C24 C19 1.5(4) . . . . ?
C22 C23 C24 C25 -176.1(3) . . . . ?
C23 C24 C25 C16 176.2(3) . . . . ?
C24 C19 C20 C21 -0.4(4) . . . . ?
C25 C16 C17 C18 -1.4(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
