#------------------------------------------------------------------------------
#$Date: 2024-04-05 01:56:13 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290864 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/08/1570885.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_1570885
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, C2 H5 Br1'
_chemical_formula_sum            'C53 H51 Br O'
_chemical_formula_weight         783.84
_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                93.704(3)
_cell_angle_beta                 113.887(4)
_cell_angle_gamma                108.240(4)
_cell_formula_units_Z            2
_cell_length_a                   12.8123(5)
_cell_length_b                   13.0931(5)
_cell_length_c                   14.9329(5)
_cell_measurement_reflns_used    8465
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      72.3650
_cell_measurement_theta_min      3.2950
_cell_volume                     2121.92(17)
_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      273(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     57.00  89.00   0.50    0.50    --   62.87  15.00 -90.00   64
  2  ω     76.00 116.00   0.50    0.50    --   72.70  15.00-150.00   80
  3  ω     67.00 111.00   0.50    0.50    --   76.90  15.00 -90.00   88
  4  ω     79.00 121.00   0.50    0.50    --   76.90  15.00 -60.00   84
  5  ω     61.00 101.00   0.50    0.50    --   72.70  15.00   0.00   80
  6  ω   -105.00 -54.00   0.50    0.50    --  -63.75 -15.00  30.00  102
  7  ω   -103.00 -58.00   0.50    0.50    --  -63.75 -15.00 -30.00   90
  8  ω   -103.00 -59.00   0.50    0.50    --  -63.75 -15.00 -90.00   88
  9  ω   -119.00 -88.00   0.50    0.50    --  -76.53 -15.00 -30.00   62
 10  ω   -114.00 -74.00   0.50    0.50    --  -81.41 -15.00   0.00   80
 11  ω    -96.00 -70.00   0.50    0.50    --  -76.53 -15.00  30.00   52
 12  ω   -125.00 -86.00   0.50    0.50    --  -81.41 -15.00  90.00   78
 13  ω   -113.00 -77.00   0.50    0.50    --  -81.41 -15.00 120.00   72
 14  ω    -82.00 -32.00   0.50    0.50    --  -63.75 125.00  30.00  100
 15  ω    -70.00 -29.00   0.50    0.50    --  -63.75 125.00 150.00   82
 16  ω    -97.00 -38.00   0.50    0.50    --  -76.53 125.00 120.00  118
 17  ω   -102.00 -76.00   0.50    0.50    --  -81.41 125.00 120.00   52
 18  ω    -97.00 -34.00   0.50    0.50    --  -76.53 125.00  60.00  126
 19  ω   -102.00 -48.00   0.50    0.50    --  -81.41 125.00   0.00  108
 20  ω   -102.00 -74.00   0.50    0.50    --  -81.41 125.00  30.00   56
 21  ω   -102.00 -54.00   0.50    0.50    --  -81.41 125.00  90.00   96
 22  ω    -99.00 -42.00   0.50    0.50    --  -81.41 125.00 -60.00  114
 23  ω   -102.00 -76.00   0.50    0.50    --  -81.41 125.00 -30.00   52
 24  ω   -102.00 -45.00   0.50    0.50    --  -81.41 125.00 -90.00  114
 25  ω    -68.00 -43.00   0.50    0.50    --  -81.41 125.00  30.00   50
 26  ω   -102.00 -76.00   0.50    0.50    --  -81.41 125.00-120.00   52
 27  ω    -64.00 -22.00   0.50    0.50    --  -63.75 125.00-150.00   84
 28  ω    -82.00 -39.00   0.50    0.50    --  -81.41 125.00-150.00   86
 29  ω   -102.00 -50.00   0.50    0.50    --  -81.41 125.00-180.00  104
 30  ω     37.00  98.00   0.50    0.50    --   76.90-125.00 -30.00  122
 31  ω     31.00  68.00   0.50    0.50    --   72.70-125.00  30.00   74
 32  ω     47.00  98.00   0.50    0.50    --   76.90-125.00  60.00  102
 33  ω     55.00  97.00   0.50    0.50    --   76.90-125.00-120.00   84
 34  ω     22.00  63.00   0.50    0.50    --   62.87-125.00-180.00   82
;
_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      0.0326678000
_diffrn_orient_matrix_UB_12      0.1000385000
_diffrn_orient_matrix_UB_13      -0.0461702000
_diffrn_orient_matrix_UB_21      0.0575698000
_diffrn_orient_matrix_UB_22      -0.0570716000
_diffrn_orient_matrix_UB_23      -0.0498136000
_diffrn_orient_matrix_UB_31      -0.1252371000
_diffrn_orient_matrix_UB_32      -0.0535378000
_diffrn_orient_matrix_UB_33      -0.0936327000
_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  0.0310
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24328
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         3.318
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.593
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78674
_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    1.227
_exptl_crystal_description       prism
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.776
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         7420
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.1320
_refine_ls_R_factor_gt           0.0998
_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)+(0.1470P)²+2.1766P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2730
_refine_ls_wR_factor_ref         0.2954
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5231
_reflns_number_total             7420
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc05533g4.cif
_cod_data_source_block           20221124-etbr_auto
_cod_depositor_comments
'Adding full bibliography for 1570870--1570891.cif.'
_cod_original_cell_volume        2121.91(16)
_cod_database_code               1570885
_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   0.857
_shelx_estimated_absorpt_t_min   0.796
_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
 1.54 with sigma of 0.01
 C1-Br1
 1.94 with sigma of 0.01
 C1A-C15A
 1.54 with sigma of 0.01
 Br1A-C1A
 1.94 with sigma of 0.01
 Br1-C15 \\sim Br1A-C15A
 with sigma of 0.04
 Br1-C1 \\sim Br1A-C1A
 with sigma of 0.02
 C15-C1 \\sim C15A-C1A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C15A) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(Br1A) \\sim Ueq, Uanis(Br1) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Others
 Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=
 Sof(Br1A)=1-FVAR(1)
 Sof(Br1)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C1)=Sof(H1A)=Sof(H1B)=
 FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C1A(H1AA,H1AB)
5.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C12(H12), C6(H6), C4(H4), C18(H18), C40(H40), C23(H23), C43(H43),
 C26(H26), C37(H37), C32(H32), C21(H21), C19(H19), C20(H20), C41(H41), C42(H42),
  C29(H29), C35(H35), C28(H28), C27(H27), C34(H34), C33(H33)
5.c Idealised Me refined as rotating group:
 C53(H53A,H53B,H53C), C52(H52A,H52B,H52C), C45(H45A,H45B,H45C), C49(H49A,H49B,
 H49C), C46(H46A,H46B,H46C), C50(H50A,H50B,H50C), C47(H47A,H47B,H47C), C51(H51A,
 H51B,H51C), C15(H15A,H15B,H15C), C15A(H15D,H15E,H15F)
;
_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 2.723
_oxdiff_exptl_absorpt_empirical_full_min 0.506
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 0.7672(2) 0.50304(18) 0.74799(19) 0.0498(6) Uani 1 1 d . . . . .
C7 C 0.8485(3) 0.4384(3) 0.6438(2) 0.0395(7) Uani 1 1 d . . . . .
C9 C 0.9316(3) 0.6375(3) 0.7274(2) 0.0396(7) Uani 1 1 d . . . . .
C2 C 0.7686(3) 0.4204(3) 0.6866(2) 0.0405(8) Uani 1 1 d . . . . .
C14 C 0.8482(3) 0.6092(3) 0.7665(2) 0.0409(8) Uani 1 1 d . . . . .
C16 C 0.5936(3) 0.2947(3) 0.7147(3) 0.0446(8) Uani 1 1 d . . . . .
C3 C 0.6831(3) 0.3157(3) 0.6712(3) 0.0436(8) Uani 1 1 d . . . . .
C13 C 0.8399(3) 0.6879(3) 0.8285(3) 0.0424(8) Uani 1 1 d . . . . .
C10 C 1.0077(3) 0.7484(3) 0.7513(2) 0.0428(8) Uani 1 1 d . . . . .
H10 H 1.063715 0.768543 0.724901 0.051 Uiso 1 1 calc R U . . .
C12 C 0.9183(3) 0.7972(3) 0.8504(3) 0.0457(8) Uani 1 1 d . . . . .
H12 H 0.913447 0.850058 0.891618 0.055 Uiso 1 1 calc R U . . .
C11 C 1.0035(3) 0.8299(3) 0.8125(3) 0.0447(8) Uani 1 1 d . . . . .
C8 C 0.9412(3) 0.5529(3) 0.6590(2) 0.0401(8) Uani 1 1 d . . . . .
C30 C 0.7507(3) 0.6569(3) 0.8721(3) 0.0444(8) Uani 1 1 d . . . . .
C6 C 0.8412(3) 0.3479(3) 0.5840(2) 0.0423(8) Uani 1 1 d . . . . .
H6 H 0.894556 0.359204 0.554831 0.051 Uiso 1 1 calc R U . . .
C39 C 0.7931(4) 0.6628(3) 0.9755(3) 0.0484(9) Uani 1 1 d . . . . .
C31 C 0.6232(3) 0.6268(3) 0.8087(3) 0.0497(9) Uani 1 1 d . . . . .
C25 C 0.6336(3) 0.2968(3) 0.8180(3) 0.0489(9) Uani 1 1 d . . . . .
C17 C 0.4679(3) 0.2663(3) 0.6501(3) 0.0469(8) Uani 1 1 d . . . . .
C5 C 0.7578(3) 0.2410(3) 0.5654(3) 0.0431(8) Uani 1 1 d . . . . .
C4 C 0.6793(3) 0.2276(3) 0.6105(3) 0.0461(8) Uani 1 1 d . . . . .
H4 H 0.622509 0.157553 0.599645 0.055 Uiso 1 1 calc R U . . .
C53 C 0.9119(4) 0.5842(3) 0.5558(3) 0.0521(9) Uani 1 1 d . . . . .
H53A H 0.918750 0.531764 0.512543 0.078 Uiso 1 1 calc R U . . .
H53B H 0.968953 0.656484 0.564557 0.078 Uiso 1 1 calc R U . . .
H53C H 0.829702 0.583581 0.526142 0.078 Uiso 1 1 calc R U . . .
C44 C 0.7549(4) 0.1458(3) 0.4979(3) 0.0528(9) Uani 1 1 d . . . . .
C24 C 0.5439(4) 0.2632(3) 0.8554(3) 0.0543(10) Uani 1 1 d . . . . .
C52 C 1.0718(3) 0.5525(3) 0.7061(3) 0.0522(9) Uani 1 1 d . . . . .
H52A H 1.090073 0.533950 0.770526 0.078 Uiso 1 1 calc R U . . .
H52B H 1.129474 0.624217 0.714211 0.078 Uiso 1 1 calc R U . . .
H52C H 1.077661 0.498979 0.663182 0.078 Uiso 1 1 calc R U . . .
C22 C 0.3798(4) 0.2343(3) 0.6893(3) 0.0535(9) Uani 1 1 d . . . . .
C36 C 0.5393(4) 0.6045(3) 0.8518(3) 0.0591(10) Uani 1 1 d . . . . .
C38 C 0.7073(4) 0.6393(3) 1.0169(3) 0.0562(10) Uani 1 1 d . . . . .
C48 C 1.0904(4) 0.9513(3) 0.8361(3) 0.0539(9) Uani 1 1 d . . . . .
C18 C 0.4212(4) 0.2668(3) 0.5452(3) 0.0566(10) Uani 1 1 d . . . . .
H18 H 0.475991 0.288045 0.517678 0.068 Uiso 1 1 calc R U . . .
C40 C 0.9204(4) 0.6915(3) 1.0435(3) 0.0582(10) Uani 1 1 d . . . . .
H40 H 0.977944 0.705666 1.018452 0.070 Uiso 1 1 calc R U . . .
C23 C 0.4206(4) 0.2322(3) 0.7904(3) 0.0592(10) Uani 1 1 d . . . . .
H23 H 0.363085 0.209298 0.815159 0.071 Uiso 1 1 calc R U . . .
C43 C 0.7529(5) 0.6477(4) 1.1237(4) 0.0701(13) Uani 1 1 d . . . . .
H43 H 0.697960 0.633053 1.151384 0.084 Uiso 1 1 calc R U . . .
C26 C 0.7595(4) 0.3281(4) 0.8879(3) 0.0622(11) Uani 1 1 d . . . . .
H26 H 0.819161 0.349878 0.865315 0.075 Uiso 1 1 calc R U . . .
C37 C 0.5834(4) 0.6113(3) 0.9548(3) 0.0629(11) Uani 1 1 d . . . . .
H37 H 0.528428 0.596707 0.982392 0.075 Uiso 1 1 calc R U . . .
C32 C 0.5735(4) 0.6191(4) 0.7026(3) 0.0627(11) Uani 1 1 d . . . . .
H32 H 0.626220 0.632163 0.672835 0.075 Uiso 1 1 calc R U . . .
C21 C 0.2524(4) 0.2044(4) 0.6230(4) 0.0656(11) Uani 1 1 d . . . . .
H21 H 0.195135 0.183734 0.648164 0.079 Uiso 1 1 calc R U . . .
C19 C 0.2984(4) 0.2370(4) 0.4847(4) 0.0709(12) Uani 1 1 d . . . . .
H19 H 0.270683 0.237440 0.416751 0.085 Uiso 1 1 calc R U . . .
C20 C 0.2133(4) 0.2054(4) 0.5245(4) 0.0722(12) Uani 1 1 d . . . . .
H20 H 0.129754 0.185212 0.482729 0.087 Uiso 1 1 calc R U . . .
C41 C 0.9588(5) 0.6985(4) 1.1438(3) 0.0707(12) Uani 1 1 d . . . . .
H41 H 1.041985 0.717981 1.186277 0.085 Uiso 1 1 calc R U . . .
C42 C 0.8733(6) 0.6763(4) 1.1838(4) 0.0741(13) Uani 1 1 d . . . . .
H42 H 0.900717 0.681545 1.252505 0.089 Uiso 1 1 calc R U . . .
C29 C 0.5849(5) 0.2602(4) 0.9594(3) 0.0706(12) Uani 1 1 d . . . . .
H29 H 0.527359 0.236846 0.984010 0.085 Uiso 1 1 calc R U . . .
C35 C 0.4113(4) 0.5787(4) 0.7877(4) 0.0772(14) Uani 1 1 d . . . . .
H35 H 0.356310 0.565682 0.815322 0.093 Uiso 1 1 calc R U . . .
C28 C 0.7061(5) 0.2910(5) 1.0225(4) 0.0842(15) Uani 1 1 d . . . . .
H28 H 0.730810 0.288149 1.089728 0.101 Uiso 1 1 calc R U . . .
C27 C 0.7950(5) 0.3271(5) 0.9870(3) 0.0797(14) Uani 1 1 d . . . . .
H27 H 0.878105 0.350322 1.031311 0.096 Uiso 1 1 calc R U . . .
C34 C 0.3692(5) 0.5729(5) 0.6876(5) 0.0939(17) Uani 1 1 d . . . . .
H34 H 0.285847 0.555548 0.647313 0.113 Uiso 1 1 calc R U . . .
C45 C 0.7377(6) 0.1746(4) 0.3958(4) 0.0908(17) Uani 1 1 d . . . . .
H45A H 0.660333 0.183540 0.363454 0.136 Uiso 1 1 calc R U . . .
H45B H 0.738807 0.116218 0.354264 0.136 Uiso 1 1 calc R U . . .
H45C H 0.803173 0.241985 0.405953 0.136 Uiso 1 1 calc R U . . .
C49 C 1.2223(4) 0.9578(4) 0.8665(5) 0.0912(17) Uani 1 1 d . . . . .
H49A H 1.247280 0.923502 0.922349 0.137 Uiso 1 1 calc R U . . .
H49B H 1.276467 1.033662 0.885371 0.137 Uiso 1 1 calc R U . . .
H49C H 1.225631 0.920329 0.810918 0.137 Uiso 1 1 calc R U . . .
C46 C 0.6496(6) 0.0397(4) 0.4769(5) 0.0981(19) Uani 1 1 d . . . . .
H46A H 0.657844 0.018186 0.538937 0.147 Uiso 1 1 calc R U . . .
H46B H 0.650769 -0.016987 0.433640 0.147 Uiso 1 1 calc R U . . .
H46C H 0.573294 0.050475 0.444832 0.147 Uiso 1 1 calc R U . . .
C50 C 1.0927(5) 1.0225(4) 0.9210(4) 0.0905(17) Uani 1 1 d . . . . .
H50A H 1.122731 0.995896 0.981141 0.136 Uiso 1 1 calc R U . . .
H50B H 1.011016 1.019659 0.904263 0.136 Uiso 1 1 calc R U . . .
H50C H 1.145737 1.097239 0.931453 0.136 Uiso 1 1 calc R U . . .
C33 C 0.4514(5) 0.5932(5) 0.6441(4) 0.0854(15) Uani 1 1 d . . . . .
H33 H 0.421876 0.588718 0.575343 0.102 Uiso 1 1 calc R U . . .
C47 C 0.8772(5) 0.1314(5) 0.5449(5) 0.108(2) Uani 1 1 d . . . . .
H47A H 0.941650 0.197978 0.551726 0.163 Uiso 1 1 calc R U . . .
H47B H 0.875264 0.071523 0.502776 0.163 Uiso 1 1 calc R U . . .
H47C H 0.892212 0.115558 0.609853 0.163 Uiso 1 1 calc R U . . .
C51 C 1.0496(7) 0.9951(4) 0.7411(4) 0.117(2) Uani 1 1 d . . . . .
H51A H 1.102827 1.070378 0.754228 0.175 Uiso 1 1 calc R U . . .
H51B H 0.966689 0.991016 0.719933 0.175 Uiso 1 1 calc R U . . .
H51C H 1.053440 0.951497 0.689147 0.175 Uiso 1 1 calc R U . . .
Br1 Br 0.7030(3) 0.9797(4) 0.7667(2) 0.252(2) Uani 0.621(7) 1 d D U P A 1
C15 C 0.5267(9) 0.9111(10) 0.8632(7) 0.074(3) Uani 0.621(7) 1 d D U P A 1
H15A H 0.473663 0.847369 0.809297 0.111 Uiso 0.621(7) 1 calc R U P A 1
H15B H 0.478381 0.936824 0.887394 0.111 Uiso 0.621(7) 1 calc R U P A 1
H15C H 0.585166 0.892035 0.916774 0.111 Uiso 0.621(7) 1 calc R U P A 1
C1 C 0.5954(10) 1.0029(9) 0.8249(8) 0.147(5) Uani 0.621(7) 1 d D U P A 1
H1A H 0.645564 1.066462 0.880696 0.176 Uiso 0.621(7) 1 calc R U P A 1
H1B H 0.533771 1.023533 0.774496 0.176 Uiso 0.621(7) 1 calc R U P A 1
C15A C 0.5032(14) 0.9451(13) 0.8703(12) 0.060(4) Uani 0.379(7) 1 d D U P A 2
H15D H 0.416851 0.901135 0.837922 0.090 Uiso 0.379(7) 1 calc R U P A 2
H15E H 0.517185 1.012816 0.847564 0.090 Uiso 0.379(7) 1 calc R U P A 2
H15F H 0.531816 0.961125 0.941686 0.090 Uiso 0.379(7) 1 calc R U P A 2
C1A C 0.5724(14) 0.8823(11) 0.8445(11) 0.085(5) Uani 0.379(7) 1 d D U P A 2
H1AA H 0.513714 0.812740 0.798331 0.103 Uiso 0.379(7) 1 calc R U P A 2
H1AB H 0.624874 0.865946 0.905205 0.103 Uiso 0.379(7) 1 calc R U P A 2
Br1A Br 0.6729(19) 0.962(2) 0.7843(16) 0.744(19) Uani 0.379(7) 1 d D U P A 2
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
C14 O15 C2 118.6(2) . . ?
C2 C7 C8 122.3(3) . . ?
C2 C7 C6 117.7(3) . . ?
C6 C7 C8 120.0(3) . . ?
C14 C9 C10 117.6(3) . . ?
C14 C9 C8 122.4(3) . . ?
C10 C9 C8 120.0(3) . . ?
O15 C2 C3 114.7(3) . . ?
C7 C2 O15 123.3(3) . . ?
C7 C2 C3 121.9(3) . . ?
O15 C14 C9 123.4(3) . . ?
O15 C14 C13 114.9(3) . . ?
C9 C14 C13 121.7(3) . . ?
C25 C16 C3 120.4(3) . . ?
C17 C16 C3 119.1(3) . . ?
C17 C16 C25 120.4(3) . . ?
C2 C3 C16 122.9(3) . . ?
C2 C3 C4 118.2(3) . . ?
C4 C3 C16 118.9(3) . . ?
C14 C13 C30 121.7(3) . . ?
C12 C13 C14 118.3(3) . . ?
C12 C13 C30 120.0(3) . . ?
C11 C10 C9 123.1(3) . . ?
C11 C12 C13 122.1(3) . . ?
C10 C11 C12 117.1(3) . . ?
C10 C11 C48 120.5(3) . . ?
C12 C11 C48 122.4(3) . . ?
C7 C8 C53 108.8(3) . . ?
C7 C8 C52 109.9(3) . . ?
C9 C8 C7 110.0(2) . . ?
C9 C8 C53 109.0(3) . . ?
C9 C8 C52 109.5(3) . . ?
C52 C8 C53 109.7(3) . . ?
C39 C30 C13 120.3(3) . . ?
C39 C30 C31 120.2(3) . . ?
C31 C30 C13 119.5(3) . . ?
C7 C6 C5 123.4(3) . . ?
C30 C39 C38 119.6(4) . . ?
C30 C39 C40 123.0(3) . . ?
C38 C39 C40 117.4(3) . . ?
C30 C31 C36 119.2(3) . . ?
C30 C31 C32 123.2(3) . . ?
C32 C31 C36 117.6(4) . . ?
C16 C25 C24 119.2(3) . . ?
C16 C25 C26 123.3(3) . . ?
C26 C25 C24 117.5(3) . . ?
C16 C17 C22 119.5(3) . . ?
C16 C17 C18 123.4(3) . . ?
C18 C17 C22 117.1(3) . . ?
C6 C5 C44 120.2(3) . . ?
C4 C5 C6 116.5(3) . . ?
C4 C5 C44 123.3(3) . . ?
C5 C4 C3 122.4(3) . . ?
C5 C44 C45 109.4(3) . . ?
C46 C44 C5 112.4(3) . . ?
C46 C44 C45 106.9(4) . . ?
C46 C44 C47 111.3(4) . . ?
C47 C44 C5 109.5(3) . . ?
C47 C44 C45 107.2(4) . . ?
C23 C24 C25 119.6(4) . . ?
C23 C24 C29 121.5(4) . . ?
C29 C24 C25 118.8(4) . . ?
C23 C22 C17 119.2(4) . . ?
C23 C22 C21 121.7(4) . . ?
C21 C22 C17 119.1(4) . . ?
C31 C36 C35 118.8(4) . . ?
C37 C36 C31 119.7(4) . . ?
C37 C36 C35 121.5(4) . . ?
C39 C38 C43 118.8(4) . . ?
C37 C38 C39 119.9(4) . . ?
C37 C38 C43 121.3(4) . . ?
C49 C48 C11 110.0(3) . . ?
C50 C48 C11 112.5(3) . . ?
C50 C48 C49 107.5(4) . . ?
C50 C48 C51 110.6(4) . . ?
C51 C48 C11 108.3(3) . . ?
C51 C48 C49 107.8(5) . . ?
C19 C18 C17 121.7(4) . . ?
C41 C40 C39 121.5(4) . . ?
C24 C23 C22 122.0(3) . . ?
C42 C43 C38 121.1(4) . . ?
C27 C26 C25 121.9(4) . . ?
C38 C37 C36 121.4(3) . . ?
C33 C32 C31 122.0(4) . . ?
C20 C21 C22 121.4(4) . . ?
C18 C19 C20 120.4(4) . . ?
C21 C20 C19 120.4(4) . . ?
C40 C41 C42 120.5(5) . . ?
C43 C42 C41 120.7(4) . . ?
C28 C29 C24 121.0(4) . . ?
C34 C35 C36 121.1(4) . . ?
C29 C28 C27 120.5(4) . . ?
C26 C27 C28 120.2(5) . . ?
C35 C34 C33 120.4(5) . . ?
C32 C33 C34 120.1(5) . . ?
C15 C1 Br1 121.4(8) . . ?
C15A C1A Br1A 113.3(12) . . ?
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 1.382(4) . ?
O15 C14 1.379(4) . ?
C7 C2 1.381(4) . ?
C7 C8 1.528(4) . ?
C7 C6 1.391(4) . ?
C9 C14 1.381(4) . ?
C9 C10 1.397(4) . ?
C9 C8 1.524(4) . ?
C2 C3 1.397(4) . ?
C14 C13 1.398(4) . ?
C16 C3 1.495(4) . ?
C16 C25 1.410(5) . ?
C16 C17 1.409(5) . ?
C3 C4 1.397(4) . ?
C13 C12 1.392(5) . ?
C13 C30 1.497(4) . ?
C10 C11 1.388(5) . ?
C12 C11 1.391(5) . ?
C11 C48 1.547(5) . ?
C8 C53 1.547(5) . ?
C8 C52 1.532(5) . ?
C30 C39 1.401(5) . ?
C30 C31 1.420(5) . ?
C6 C5 1.397(5) . ?
C39 C38 1.431(5) . ?
C39 C40 1.435(6) . ?
C31 C36 1.430(5) . ?
C31 C32 1.430(6) . ?
C25 C24 1.436(5) . ?
C25 C26 1.423(6) . ?
C17 C22 1.437(5) . ?
C17 C18 1.434(5) . ?
C5 C4 1.395(5) . ?
C5 C44 1.533(4) . ?
C44 C45 1.540(6) . ?
C44 C46 1.508(6) . ?
C44 C47 1.514(6) . ?
C24 C23 1.382(6) . ?
C24 C29 1.430(6) . ?
C22 C23 1.389(6) . ?
C22 C21 1.428(6) . ?
C36 C37 1.392(6) . ?
C36 C35 1.435(6) . ?
C38 C43 1.443(6) . ?
C38 C37 1.383(6) . ?
C48 C49 1.533(6) . ?
C48 C50 1.509(6) . ?
C48 C51 1.518(6) . ?
C18 C19 1.365(6) . ?
C40 C41 1.360(6) . ?
C43 C42 1.341(7) . ?
C26 C27 1.363(6) . ?
C32 C33 1.359(6) . ?
C21 C20 1.351(6) . ?
C19 C20 1.410(6) . ?
C41 C42 1.413(7) . ?
C29 C28 1.355(7) . ?
C35 C34 1.356(7) . ?
C28 C27 1.409(7) . ?
C34 C33 1.416(7) . ?
Br1 C1 1.987(8) . ?
C15 C1 1.543(8) . ?
C15A C1A 1.518(8) . ?
C1A Br1A 1.944(9) . ?
