#------------------------------------------------------------------------------
#$Date: 2024-04-05 00:56:13 +0200 (Fri 05 de Apr de 2024) $
#$Revision: 290864 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/08/1570871.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1570871
loop_
_publ_author_name
'Liao, Qiuyan'
'Li, Aisen'
'Huang, Arui'
'Wang, Jiaqiang'
'Chang, Kai'
'Li, Hehua'
'Yao, Pengfei'
'Zhong, Cheng'
'Xie, Peidong'
'Wang, Jinfeng'
'Li, Zhen'
'Li, Qianqian'
_publ_section_title
;
 Controllable π-π coupling of intramolecular dimer models in
 aggregated states.
;
_journal_issue                   12
_journal_name_full               'Chemical science'
_journal_page_first              4364
_journal_page_last               4373
_journal_paper_doi               10.1039/d3sc05533g
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C51 H46 O, C3 H7 Br'
_chemical_formula_sum            'C54 H53 Br O'
_chemical_formula_weight         797.87
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-11-15
_audit_creation_method
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_audit_update_record
;
2023-11-15 deposited with the CCDC.	2024-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                94.104(2)
_cell_angle_beta                 114.041(3)
_cell_angle_gamma                108.338(2)
_cell_formula_units_Z            2
_cell_length_a                   12.8327(4)
_cell_length_b                   13.0654(3)
_cell_length_c                   15.2440(5)
_cell_measurement_reflns_used    12435
_cell_measurement_temperature    283(1)
_cell_measurement_theta_max      75.7200
_cell_measurement_theta_min      3.2230
_cell_volume                     2156.01(13)
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      283(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     52.00  95.00   0.50    0.30    --   62.89  15.00 -90.00   86
  2  ω     60.00 106.00   0.50    0.30    --   62.89  15.00-150.00   92
  3  ω     62.00 113.00   0.50    0.30    --   72.93  15.00-180.00  102
  4  ω    -71.00 -29.00   0.50    0.30    --  -71.74 125.00 -30.00   84
  5  ω    -97.00 -37.00   0.50    0.30    --  -76.43 125.00 -60.00  120
  6  ω   -102.00 -77.00   0.50    0.30    --  -81.49 125.00 -60.00   50
  7  ω    -56.00 -30.00   0.50    0.30    --  -71.74 125.00   0.00   52
  8  ω    -72.00 -30.00   0.50    0.30    --  -71.74 125.00  30.00   84
  9  ω   -102.00 -76.00   0.50    0.30    --  -81.49 125.00  60.00   52
 10  ω   -101.00 -75.00   0.50    0.30    --  -81.49 125.00 120.00   52
 11  ω   -101.00 -52.00   0.50    0.30    --  -81.49 125.00 150.00   98
 12  ω    -65.00 -30.00   0.50    0.30    --  -63.72 125.00 150.00   70
 13  ω   -102.00 -47.00   0.50    0.30    --  -81.49 125.00  90.00  110
 14  ω   -100.00 -74.00   0.50    0.30    --  -81.49 125.00  30.00   52
 15  ω   -102.00 -40.00   0.50    0.30    --  -81.49 125.00   0.00  124
 16  ω   -102.00 -75.00   0.50    0.30    --  -81.49 125.00 -30.00   54
 17  ω   -102.00 -61.00   0.50    0.30    --  -81.49 125.00 -90.00   82
 18  ω   -102.00 -49.00   0.50    0.30    --  -81.49 125.00-150.00  106
 19  ω   -107.00 -54.00   0.50    0.30    --  -63.72 -15.00-120.00  106
 20  ω   -103.00 -54.00   0.50    0.30    --  -63.72 -15.00-180.00   98
 21  ω   -101.00 -73.00   0.50    0.30    --  -71.74 -15.00-150.00   56
 22  ω   -112.00 -74.00   0.50    0.30    --  -81.49 -15.00 -90.00   76
 23  ω   -104.00 -65.00   0.50    0.30    --  -63.72 -15.00 -60.00   78
 24  ω   -124.00 -81.00   0.50    0.30    --  -81.49 -15.00 -30.00   86
 25  ω   -116.00 -67.00   0.50    0.30    --  -76.43 -15.00   0.00   98
 26  ω   -124.00 -72.00   0.50    0.30    --  -81.49 -15.00  60.00  104
 27  ω   -106.00 -81.00   0.50    0.30    --  -63.72 -15.00  90.00   50
 28  ω   -120.00 -94.00   0.50    0.30    --  -76.43 -15.00 120.00   52
 29  ω     33.00  74.00   0.50    0.30    --   62.89-125.00 150.00   82
 30  ω     34.00  74.00   0.50    0.30    --   62.89-125.00   0.00   80
 31  ω     40.00  98.00   0.50    0.30    --   76.75-125.00 -30.00  116
 32  ω     31.00  58.00   0.50    0.30    --   72.93-125.00 -60.00   54
 33  ω     37.00  96.00   0.50    0.30    --   76.75-125.00 -90.00  118
 34  ω     40.00  98.00   0.50    0.30    --   76.75-125.00-150.00  116
 35  ω     69.00  98.00   0.50    0.30    --   76.75-125.00  90.00   58
 36  ω     69.00  98.00   0.50    0.30    --   76.75-125.00 120.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1345623000
_diffrn_orient_matrix_UB_12      0.0528908000
_diffrn_orient_matrix_UB_13      0.0178131000
_diffrn_orient_matrix_UB_21      -0.0392335000
_diffrn_orient_matrix_UB_22      0.0629415000
_diffrn_orient_matrix_UB_23      -0.0815878000
_diffrn_orient_matrix_UB_31      0.0224344000
_diffrn_orient_matrix_UB_32      0.0976550000
_diffrn_orient_matrix_UB_33      0.0771888000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25029
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        66.581
_diffrn_reflns_theta_max         66.581
_diffrn_reflns_theta_min         3.262
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.576
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.229
_exptl_crystal_description       prism
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.031
_refine_diff_density_min         -1.594
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       0.0037(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.831
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         7518
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.899
_refine_ls_R_factor_all          0.1686
_refine_ls_R_factor_gt           0.1461
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4206
_refine_ls_wR_factor_ref         0.4423
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5406
_reflns_number_total             7518
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc05533g4.cif
_cod_data_source_block           20221124-3cbr_auto
_cod_depositor_comments
'Adding full bibliography for 1570870--1570891.cif.'
_cod_original_cell_volume        2156.01(12)
_cod_database_code               1570871
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHOBr
_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.
;
_shelx_estimated_absorpt_t_max   0.858
_shelx_estimated_absorpt_t_min   0.798
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C15-C1 = C54-C15
 1.54 with sigma of 0.01
 Br1-C54
 1.94 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(Br1)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C54(H54A,H54B)
4.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C6(H6), C4(H4), C12(H12), C26(H26), C40(H40), C23(H23), C37(H37),
 C29(H29), C18(H18), C43(H43), C32(H32), C28(H28), C27(H27), C21(H21), C41(H41),
  C42(H42), C35(H35), C19(H19), C33(H33), C20(H20), C34(H34)
4.c Idealised Me refined as rotating group:
 C53(H53A,H53B,H53C), C52(H52A,H52B,H52C), C45(H45A,H45B,H45C), C49(H49A,H49B,
 H49C), C50(H50A,H50B,H50C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C51(H51A,
 H51B,H51C), C1(H1A,H1B,H1C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.417
_oxdiff_exptl_absorpt_empirical_full_min 0.131
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
O15 O 0.2660(2) 0.50429(16) 0.2445(2) 0.0504(8) Uani 1 1 d . . . . .
C7 C 0.4336(3) 0.6404(2) 0.2292(3) 0.0399(9) Uani 1 1 d . . . . .
C2 C 0.3481(3) 0.6105(2) 0.2652(3) 0.0427(9) Uani 1 1 d . . . . .
C8 C 0.4451(3) 0.5561(2) 0.1611(3) 0.0404(9) Uani 1 1 d . . . . .
C9 C 0.3509(3) 0.4411(2) 0.1449(3) 0.0404(9) Uani 1 1 d . . . . .
C5 C 0.5054(4) 0.8326(2) 0.3152(3) 0.0443(9) Uani 1 1 d . . . . .
C3 C 0.3394(4) 0.6891(2) 0.3271(3) 0.0440(10) Uani 1 1 d . . . . .
C14 C 0.2689(3) 0.4221(2) 0.1844(3) 0.0419(9) Uani 1 1 d . . . . .
C13 C 0.1804(3) 0.3165(2) 0.1660(3) 0.0441(10) Uani 1 1 d . . . . .
C25 C 0.2875(4) 0.6605(2) 0.4669(3) 0.0468(10) Uani 1 1 d . . . . .
C10 C 0.3442(3) 0.3502(2) 0.0862(3) 0.0426(9) Uani 1 1 d . . . . .
H10 H 0.398921 0.361413 0.059069 0.051 Uiso 1 1 calc R U . . .
C6 C 0.5105(3) 0.7512(2) 0.2548(3) 0.0441(9) Uani 1 1 d . . . . .
H6 H 0.567846 0.772010 0.230461 0.053 Uiso 1 1 calc R U . . .
C30 C 0.0920(4) 0.2955(2) 0.2093(3) 0.0452(10) Uani 1 1 d . . . . .
C16 C 0.2467(4) 0.6562(2) 0.3661(3) 0.0460(10) Uani 1 1 d . . . . .
C11 C 0.2588(3) 0.2428(2) 0.0661(3) 0.0434(9) Uani 1 1 d . . . . .
C39 C -0.0353(4) 0.2654(2) 0.1440(3) 0.0478(10) Uani 1 1 d . . . . .
C4 C 0.4179(4) 0.7985(2) 0.3499(3) 0.0453(10) Uani 1 1 d . . . . .
H4 H 0.411952 0.851371 0.389923 0.054 Uiso 1 1 calc R U . . .
C12 C 0.1793(4) 0.2290(2) 0.1078(3) 0.0462(10) Uani 1 1 d . . . . .
H12 H 0.122675 0.158246 0.096436 0.055 Uiso 1 1 calc R U . . .
C17 C 0.1205(4) 0.6248(3) 0.3011(3) 0.0499(11) Uani 1 1 d . . . . .
C24 C 0.1978(4) 0.6348(3) 0.5046(3) 0.0550(12) Uani 1 1 d . . . . .
C53 C 0.4180(4) 0.5874(3) 0.0627(3) 0.0546(11) Uani 1 1 d . . . . .
H53A H 0.335049 0.584579 0.031916 0.082 Uiso 1 1 calc R U . . .
H53B H 0.427694 0.536341 0.020916 0.082 Uiso 1 1 calc R U . . .
H53C H 0.474236 0.661072 0.072903 0.082 Uiso 1 1 calc R U . . .
C48 C 0.2582(4) 0.1471(3) -0.0003(3) 0.0530(11) Uani 1 1 d . . . . .
C38 C -0.1229(4) 0.2346(3) 0.1819(4) 0.0542(11) Uani 1 1 d . . . . .
C31 C 0.1311(4) 0.3004(3) 0.3092(3) 0.0514(11) Uani 1 1 d . . . . .
C52 C 0.5739(4) 0.5553(3) 0.2089(3) 0.0537(11) Uani 1 1 d . . . . .
H52A H 0.633193 0.629603 0.227638 0.081 Uiso 1 1 calc R U . . .
H52B H 0.584275 0.510292 0.162883 0.081 Uiso 1 1 calc R U . . .
H52C H 0.585847 0.525463 0.266421 0.081 Uiso 1 1 calc R U . . .
C44 C 0.5919(4) 0.9542(3) 0.3397(3) 0.0538(11) Uani 1 1 d . . . . .
C22 C 0.0334(4) 0.5992(3) 0.3409(4) 0.0575(12) Uani 1 1 d . . . . .
C26 C 0.4136(4) 0.6886(3) 0.5371(3) 0.0583(11) Uani 1 1 d . . . . .
H26 H 0.472707 0.703525 0.514240 0.070 Uiso 1 1 calc R U . . .
C36 C 0.0413(4) 0.2689(3) 0.3462(3) 0.0587(12) Uani 1 1 d . . . . .
C40 C -0.0805(4) 0.2636(3) 0.0412(3) 0.0578(11) Uani 1 1 d . . . . .
H40 H -0.025268 0.283261 0.014763 0.069 Uiso 1 1 calc R U . . .
C23 C 0.0749(4) 0.6060(3) 0.4414(4) 0.0584(12) Uani 1 1 d . . . . .
H23 H 0.018312 0.590711 0.466675 0.070 Uiso 1 1 calc R U . . .
C37 C -0.0826(4) 0.2356(3) 0.2821(4) 0.0597(12) Uani 1 1 d . . . . .
H37 H -0.140179 0.213358 0.306188 0.072 Uiso 1 1 calc R U . . .
C29 C 0.2409(5) 0.6413(3) 0.6086(4) 0.0638(13) Uani 1 1 d . . . . .
H29 H 0.184530 0.625111 0.634178 0.077 Uiso 1 1 calc R U . . .
C18 C 0.0732(5) 0.6193(3) 0.1984(3) 0.0627(12) Uani 1 1 d . . . . .
H18 H 0.127611 0.635663 0.170996 0.075 Uiso 1 1 calc R U . . .
C43 C -0.2516(4) 0.2025(3) 0.1165(5) 0.0688(14) Uani 1 1 d . . . . .
H43 H -0.308625 0.182354 0.141252 0.083 Uiso 1 1 calc R U . . .
C32 C 0.2573(5) 0.3331(4) 0.3795(4) 0.0655(13) Uani 1 1 d . . . . .
H32 H 0.317575 0.354219 0.358080 0.079 Uiso 1 1 calc R U . . .
C28 C 0.3635(6) 0.6710(4) 0.6707(4) 0.0720(15) Uani 1 1 d . . . . .
H28 H 0.389908 0.675760 0.737957 0.086 Uiso 1 1 calc R U . . .
C27 C 0.4503(5) 0.6944(4) 0.6328(4) 0.0701(14) Uani 1 1 d . . . . .
H27 H 0.533418 0.713980 0.675274 0.084 Uiso 1 1 calc R U . . .
C21 C -0.0935(5) 0.5734(4) 0.2769(4) 0.0763(16) Uani 1 1 d . . . . .
H21 H -0.149790 0.559928 0.302466 0.092 Uiso 1 1 calc R U . . .
C41 C -0.2044(5) 0.2335(4) -0.0195(4) 0.0739(14) Uani 1 1 d . . . . .
H41 H -0.231679 0.234352 -0.085953 0.089 Uiso 1 1 calc R U . . .
C42 C -0.2911(5) 0.2010(4) 0.0189(5) 0.0767(16) Uani 1 1 d . . . . .
H42 H -0.374850 0.178807 -0.022851 0.092 Uiso 1 1 calc R U . . .
C35 C 0.0825(6) 0.2719(4) 0.4488(4) 0.0769(16) Uani 1 1 d . . . . .
H35 H 0.025516 0.254730 0.473689 0.092 Uiso 1 1 calc R U . . .
C45 C 0.5933(5) 1.0264(3) 0.4225(4) 0.0817(18) Uani 1 1 d . . . . .
H45A H 0.510265 1.016149 0.408817 0.122 Uiso 1 1 calc R U . . .
H45B H 0.638284 1.102725 0.427872 0.122 Uiso 1 1 calc R U . . .
H45C H 0.632204 1.006261 0.483464 0.122 Uiso 1 1 calc R U . . .
C49 C 0.2454(6) 0.1784(4) -0.0993(4) 0.0806(17) Uani 1 1 d . . . . .
H49A H 0.165607 0.181518 -0.135101 0.121 Uiso 1 1 calc R U . . .
H49B H 0.254554 0.123536 -0.137891 0.121 Uiso 1 1 calc R U . . .
H49C H 0.308007 0.249399 -0.086400 0.121 Uiso 1 1 calc R U . . .
C50 C 0.1505(6) 0.0400(3) -0.0235(5) 0.087(2) Uani 1 1 d . . . . .
H50A H 0.164413 0.011159 0.034648 0.131 Uiso 1 1 calc R U . . .
H50B H 0.143089 -0.013060 -0.074821 0.131 Uiso 1 1 calc R U . . .
H50C H 0.076016 0.054265 -0.045073 0.131 Uiso 1 1 calc R U . . .
C19 C -0.0463(5) 0.5915(5) 0.1398(4) 0.0837(17) Uani 1 1 d . . . . .
H19 H -0.073454 0.587233 0.072535 0.100 Uiso 1 1 calc R U . . .
C46 C 0.5516(7) 1.0004(3) 0.2482(4) 0.095(2) Uani 1 1 d . . . . .
H46A H 0.549342 0.954693 0.194726 0.142 Uiso 1 1 calc R U . . .
H46B H 0.608841 1.074522 0.261550 0.142 Uiso 1 1 calc R U . . .
H46C H 0.470964 1.001158 0.230367 0.142 Uiso 1 1 calc R U . . .
C33 C 0.2925(6) 0.3344(5) 0.4772(4) 0.0890(19) Uani 1 1 d . . . . .
H33 H 0.375833 0.358754 0.521104 0.107 Uiso 1 1 calc R U . . .
C47 C 0.7249(5) 0.9615(4) 0.3724(5) 0.091(2) Uani 1 1 d . . . . .
H47A H 0.749601 0.929493 0.428507 0.136 Uiso 1 1 calc R U . . .
H47B H 0.778916 1.037818 0.389821 0.136 Uiso 1 1 calc R U . . .
H47C H 0.729171 0.921908 0.319232 0.136 Uiso 1 1 calc R U . . .
C20 C -0.1333(6) 0.5683(5) 0.1780(5) 0.0907(19) Uani 1 1 d . . . . .
H20 H -0.216425 0.549856 0.136231 0.109 Uiso 1 1 calc R U . . .
C34 C 0.2055(7) 0.2997(6) 0.5117(5) 0.097(2) Uani 1 1 d . . . . .
H34 H 0.230106 0.295328 0.577239 0.117 Uiso 1 1 calc R U . . .
C51 C 0.3774(6) 0.1311(5) 0.0514(5) 0.097(2) Uani 1 1 d . . . . .
H51A H 0.444690 0.197870 0.062257 0.146 Uiso 1 1 calc R U . . .
H51B H 0.377723 0.071224 0.011260 0.146 Uiso 1 1 calc R U . . .
H51C H 0.386240 0.114109 0.113611 0.146 Uiso 1 1 calc R U . . .
Br1 Br 0.2344(3) 0.0021(3) 0.2591(2) 0.3285(19) Uani 1 1 d D U . . .
C1 C -0.0187(4) -0.0982(5) 0.3746(3) 0.0700(15) Uani 1 1 d D U . . .
H1A H -0.091289 -0.164922 0.346500 0.105 Uiso 1 1 calc R U . . .
H1B H -0.041109 -0.036363 0.357140 0.105 Uiso 1 1 calc R U . . .
H1C H 0.020336 -0.087126 0.445197 0.105 Uiso 1 1 calc R U . . .
C15 C 0.0699(9) -0.1081(8) 0.3353(8) 0.205(5) Uani 1 1 d D U . . .
H15A H 0.027625 -0.166584 0.275766 0.246 Uiso 1 1 calc R U . . .
H15B H 0.136721 -0.123506 0.384104 0.246 Uiso 1 1 calc R U . . .
C54 C 0.1192(12) 0.0072(10) 0.3129(11) 0.233(7) Uani 1 1 d D U . . .
H54A H 0.161362 0.065056 0.372921 0.280 Uiso 1 1 calc R U . . .
H54B H 0.051408 0.022667 0.265392 0.280 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 O15 C14 118.3(3) . . ?
C2 C7 C8 122.6(3) . . ?
C2 C7 C6 118.1(3) . . ?
C6 C7 C8 119.4(3) . . ?
O15 C2 C7 123.8(2) . . ?
O15 C2 C3 114.8(3) . . ?
C7 C2 C3 121.4(3) . . ?
C9 C8 C7 108.7(3) . . ?
C53 C8 C7 109.3(3) . . ?
C53 C8 C9 109.2(3) . . ?
C53 C8 C52 110.3(3) . . ?
C52 C8 C7 109.6(3) . . ?
C52 C8 C9 109.7(3) . . ?
C14 C9 C8 123.1(2) . . ?
C14 C9 C10 117.3(3) . . ?
C10 C9 C8 119.5(3) . . ?
C6 C5 C4 117.0(3) . . ?
C6 C5 C44 120.4(3) . . ?
C4 C5 C44 122.7(3) . . ?
C2 C3 C16 121.2(3) . . ?
C4 C3 C2 118.1(3) . . ?
C4 C3 C16 120.7(3) . . ?
O15 C14 C9 123.4(3) . . ?
O15 C14 C13 114.3(3) . . ?
C9 C14 C13 122.2(3) . . ?
C14 C13 C30 122.4(3) . . ?
C12 C13 C14 117.7(3) . . ?
C12 C13 C30 119.9(3) . . ?
C16 C25 C24 118.7(4) . . ?
C16 C25 C26 124.5(4) . . ?
C26 C25 C24 116.8(4) . . ?
C9 C10 C11 122.9(3) . . ?
C7 C6 C5 122.9(3) . . ?
C39 C30 C13 118.0(4) . . ?
C31 C30 C13 121.4(4) . . ?
C31 C30 C39 120.5(3) . . ?
C25 C16 C3 119.2(4) . . ?
C25 C16 C17 121.3(3) . . ?
C17 C16 C3 119.5(4) . . ?
C10 C11 C48 119.3(3) . . ?
C12 C11 C10 117.1(3) . . ?
C12 C11 C48 123.7(3) . . ?
C30 C39 C38 119.1(4) . . ?
C30 C39 C40 123.1(4) . . ?
C40 C39 C38 117.8(4) . . ?
C3 C4 C5 122.5(3) . . ?
C11 C12 C13 122.7(3) . . ?
C16 C17 C22 118.7(4) . . ?
C16 C17 C18 124.1(4) . . ?
C18 C17 C22 117.2(4) . . ?
C23 C24 C25 120.0(4) . . ?
C23 C24 C29 121.7(4) . . ?
C29 C24 C25 118.3(4) . . ?
C11 C48 C49 108.9(3) . . ?
C50 C48 C11 111.7(3) . . ?
C50 C48 C49 107.8(4) . . ?
C51 C48 C11 108.7(3) . . ?
C51 C48 C49 109.7(5) . . ?
C51 C48 C50 110.1(4) . . ?
C39 C38 C43 119.6(5) . . ?
C37 C38 C39 119.7(4) . . ?
C37 C38 C43 120.7(4) . . ?
C30 C31 C36 119.5(4) . . ?
C30 C31 C32 123.7(4) . . ?
C32 C31 C36 116.8(4) . . ?
C5 C44 C47 109.8(3) . . ?
C45 C44 C5 113.0(3) . . ?
C45 C44 C46 108.6(4) . . ?
C45 C44 C47 107.0(4) . . ?
C46 C44 C5 109.1(3) . . ?
C46 C44 C47 109.2(5) . . ?
C23 C22 C17 119.7(4) . . ?
C23 C22 C21 121.1(4) . . ?
C21 C22 C17 119.1(5) . . ?
C27 C26 C25 123.3(5) . . ?
C37 C36 C31 119.9(4) . . ?
C37 C36 C35 121.1(4) . . ?
C35 C36 C31 119.0(5) . . ?
C41 C40 C39 121.3(5) . . ?
C24 C23 C22 121.7(4) . . ?
C36 C37 C38 121.1(4) . . ?
C28 C29 C24 121.0(5) . . ?
C19 C18 C17 122.4(5) . . ?
C42 C43 C38 120.8(5) . . ?
C33 C32 C31 122.2(5) . . ?
C29 C28 C27 120.2(5) . . ?
C26 C27 C28 120.4(5) . . ?
C20 C21 C22 120.6(5) . . ?
C40 C41 C42 120.4(5) . . ?
C43 C42 C41 120.1(5) . . ?
C34 C35 C36 121.1(5) . . ?
C18 C19 C20 121.3(6) . . ?
C32 C33 C34 120.8(6) . . ?
C21 C20 C19 119.4(6) . . ?
C35 C34 C33 120.0(6) . . ?
C1 C15 C54 104.5(7) . . ?
C15 C54 Br1 107.6(7) . . ?
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
O15 C2 1.371(4) . ?
O15 C14 1.380(3) . ?
C7 C2 1.383(5) . ?
C7 C8 1.541(4) . ?
C7 C6 1.389(4) . ?
C2 C3 1.406(4) . ?
C8 C9 1.530(4) . ?
C8 C53 1.513(6) . ?
C8 C52 1.515(5) . ?
C9 C14 1.381(5) . ?
C9 C10 1.393(4) . ?
C5 C6 1.390(4) . ?
C5 C4 1.394(5) . ?
C5 C44 1.538(4) . ?
C3 C16 1.498(5) . ?
C3 C4 1.384(4) . ?
C14 C13 1.404(4) . ?
C13 C30 1.496(5) . ?
C13 C12 1.388(4) . ?
C25 C16 1.398(6) . ?
C25 C24 1.444(5) . ?
C25 C26 1.435(6) . ?
C10 C11 1.400(4) . ?
C30 C39 1.424(6) . ?
C30 C31 1.385(6) . ?
C16 C17 1.410(6) . ?
C11 C12 1.382(5) . ?
C11 C48 1.547(4) . ?
C39 C38 1.428(5) . ?
C39 C40 1.427(6) . ?
C17 C22 1.442(6) . ?
C17 C18 1.416(7) . ?
C24 C23 1.376(7) . ?
C24 C29 1.437(7) . ?
C48 C49 1.550(7) . ?
C48 C50 1.518(6) . ?
C48 C51 1.499(7) . ?
C38 C37 1.397(7) . ?
C38 C43 1.435(7) . ?
C31 C36 1.443(5) . ?
C31 C32 1.428(7) . ?
C44 C45 1.512(6) . ?
C44 C46 1.519(7) . ?
C44 C47 1.538(7) . ?
C22 C23 1.386(7) . ?
C22 C21 1.425(7) . ?
C26 C27 1.327(7) . ?
C36 C37 1.382(7) . ?
C36 C35 1.426(7) . ?
C40 C41 1.376(7) . ?
C29 C28 1.368(8) . ?
C18 C19 1.330(7) . ?
C43 C42 1.359(8) . ?
C32 C33 1.366(8) . ?
C28 C27 1.414(8) . ?
C21 C20 1.369(8) . ?
C41 C42 1.425(8) . ?
C35 C34 1.377(9) . ?
C19 C20 1.420(8) . ?
C33 C34 1.387(9) . ?
Br1 C54 1.976(9) . ?
C1 C15 1.518(9) . ?
C15 C54 1.560(9) . ?
