#------------------------------------------------------------------------------
#$Date: 2024-07-05 21:00:30 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293277 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/98/7159882.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_7159882
loop_
_publ_author_name
'Tsutsui, Yuya'
'Yanaka, Issei'
'Takeda, Kazuhiro'
'Kondo, Masaru'
'Takizawa, Shinobu'
'Kojima, Ryosuke'
'Konishi, Akihito'
'Yasuda, Makoto'
_publ_section_title
;
 Selective recognition between aromatics and aliphatics by cage-shaped
 borates supported by a machine learning approach.
;
_journal_issue                   21
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              4283
_journal_page_last               4291
_journal_paper_doi               10.1039/d4ob00408f
_journal_volume                  22
_journal_year                    2024
_chemical_formula_moiety         'C48 H28 B Br2 N O6, C H Cl3'
_chemical_formula_sum            'C49 H29 B Br2 Cl3 N O6'
_chemical_formula_weight         1004.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-04-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-09-27 deposited with the CCDC.	2024-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.3290(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.39030(10)
_cell_length_b                   32.0048(2)
_cell_length_c                   10.89300(10)
_cell_measurement_reflns_used    29084
_cell_measurement_temperature    190
_cell_measurement_theta_max      74.3070
_cell_measurement_theta_min      3.6450
_cell_volume                     4203.25(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      190
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -60.00 -12.00   0.50    0.79    --  -42.93  71.00-105.00   96
  2  ω    -76.00 -34.00   0.50    3.67    -- -106.00  77.00-180.00   84
  3  ω    -61.00 -32.00   0.50    3.67    -- -106.00  77.00-120.00   58
  4  ω    -53.00 -28.00   0.50    3.67    -- -106.00  19.00-150.00   50
  5  ω    -88.00 -51.00   0.50    3.67    -- -106.00  37.00-120.00   74
  6  ω    -87.00 -37.00   0.50    3.67    -- -106.00   0.00 -90.00  100
  7  ω   -106.00 -81.00   0.50    3.67    -- -106.00  71.00-105.00   50
  8  ω   -110.00 -84.00   0.50    3.67    -- -106.00  80.00-115.13   52
  9  ω   -126.00-100.00   0.50    3.67    -- -106.00  77.00-180.00   52
 10  ω   -135.00 -79.00   0.50    3.67    -- -106.00  77.00-120.00  112
 11  ω   -116.00 -51.00   0.50    3.67    -- -106.00 125.00 -90.00  130
 12  ω    -68.00 -43.00   0.50    3.67    -- -106.00 125.00 -30.00   50
 13  ω    -94.00 -36.00   0.50    3.67    -- -106.00  77.00  60.00  116
 14  ω    -95.00 -69.00   0.50    3.67    -- -106.00  57.00  30.00   52
 15  ω   -121.00 -85.00   0.50    3.67    -- -106.00 -19.00  90.00   72
 16  ω   -106.00 -79.00   0.50    3.67    -- -106.00 -77.00 150.00   54
 17  ω   -103.00 -78.00   0.50    3.67    -- -106.00 -77.00 120.00   50
 18  ω   -102.00 -71.00   0.50    3.67    -- -106.00-125.00 120.00   62
 19  ω   -117.00 -86.00   0.50    3.67    -- -106.00 -96.00  28.76   62
 20  ω   -124.00 -94.00   0.50    3.67    -- -106.00 -57.00 -60.00   60
 21  ω   -119.00 -89.00   0.50    3.67    -- -106.00 -67.00 -85.80   60
 22  ω   -124.00 -91.00   0.50    3.67    -- -106.00 -77.00-150.00   66
 23  ω   -115.00 -71.00   0.50    0.79    --  -42.93-125.00-150.00   88
 24  ω   -149.00-123.00   0.50    3.67    -- -106.00 -19.00   0.00   52
 25  ω   -166.00-140.00   0.50    3.67    -- -106.00 -57.00 -60.00   52
 26  ω   -151.00-125.00   0.50    3.67    -- -106.00 -67.00 -85.80   52
 27  ω   -174.00 -68.00   0.50    3.67    -- -106.00  -9.00 -57.84  212
 28  ω   -135.00 -39.00   0.50    3.67    -- -106.00  77.00  30.00  192
 29  ω   -119.00 -42.00   0.50    3.67    -- -106.00  77.00 -30.00  154
 30  ω   -124.00 -45.00   0.50    3.67    -- -106.00  60.00 -59.10  158
 31  ω   -100.00 -16.00   0.50    0.79    --  -42.93 -71.00 124.00  168
 32  ω     59.00  96.00   0.50    0.79    --   42.93  71.00-105.00   74
 33  ω     76.00 101.00   0.50    3.67    --   76.50  71.00-105.00   50
 34  ω     22.00 117.00   0.50    0.79    --   42.93  57.00-150.00  190
 35  ω     15.00  43.00   0.50    0.79    --   42.93 -71.00 124.00   56
 36  ω     18.00  43.00   0.50    3.67    --   76.50 -71.00 124.00   50
 37  ω     73.00 111.00   0.50    0.79    --   42.93 125.00 120.00   76
 38  ω   -117.00 -91.00   0.50    3.67    -- -106.00 -19.00 150.00   52
 39  ω   -123.00 -92.00   0.50    3.67    -- -106.00 -71.00 124.00   62
 40  ω   -120.00 -95.00   0.50    3.67    -- -106.00 -57.00 120.00   50
 41  ω   -146.00-121.00   0.50    3.67    -- -106.00-125.00 120.00   50
 42  ω   -134.00-108.00   0.50    3.67    -- -106.00-125.00  90.00   52
 43  ω   -139.00-113.00   0.50    3.67    -- -106.00-125.00  30.00   52
 44  ω   -166.00-135.00   0.50    3.67    -- -106.00 -96.00  28.76   62
 45  ω   -158.00-122.00   0.50    3.67    -- -106.00 -77.00 150.00   72
 46  ω   -171.00-113.00   0.50    3.67    -- -106.00 -37.00 150.00  116
 47  ω   -175.00-150.00   0.50    3.67    -- -106.00 -19.00 150.00   50
 48  ω   -120.00 -80.00   0.50    3.67    -- -106.00  37.00 -60.00   80
 49  ω   -163.00-138.00   0.50    3.67    -- -106.00   0.00 -90.00   50
 50  ω   -176.00-122.00   0.50    3.67    -- -106.00 -99.00 -90.00  108
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0037212000
_diffrn_orient_matrix_UB_12      0.0379967000
_diffrn_orient_matrix_UB_13      -0.0858595000
_diffrn_orient_matrix_UB_21      -0.1256851000
_diffrn_orient_matrix_UB_22      0.0063680000
_diffrn_orient_matrix_UB_23      -0.0155909000
_diffrn_orient_matrix_UB_31      0.0227083000
_diffrn_orient_matrix_UB_32      0.0288751000
_diffrn_orient_matrix_UB_33      0.1161890000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            54661
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.276
_diffrn_reflns_theta_min         3.666
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.642
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.43a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'translucent intense colourless'
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_description       block
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.099
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.066
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         8499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0334
_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)+(0.0525P)²+1.6670P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.0939
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7796
_reflns_number_total             8499
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ob00408f2.cif
_cod_data_source_block           1121
_cod_depositor_comments
'Adding full bibliography for 7159882--7159883.cif.'
_cod_database_code               7159882
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C30 H30 O B Br Cl'
_chemical_oxdiff_usercomment     CHCl3/hexane
_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.
;
_reflns_odcompleteness_completeness 98.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Sof(Br1)=Sof(Br2)=1-FVAR(1)
 Sof(Br01)=Sof(Br02)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C1(H1), C49(H49)
3.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C21(H21), C44(H44), C5(H5), C48(H48), C19(H19), C6(H6), C13(H13),
 C46(H46), C17(H17), C29(H29), C18(H18), C11(H11), C37(H37), C12(H12), C26(H26),
  C23(H23), C24(H24), C42(H42), C25(H25), C34(H34), C41(H41), C31(H31),
 C40(H40), C39(H39), C33(H33), C32(H32)
;
_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 2.571
_oxdiff_exptl_absorpt_empirical_full_min 0.605
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Br01 Br 0.4559(3) 0.66979(12) 0.4857(5) 0.0485(5) Uani 0.533(18) 1 d . . P A 1
Br02 Br 0.2669(2) 0.51904(9) 0.6101(4) 0.0485(4) Uani 0.533(18) 1 d . . P A 1
Cl2 Cl 0.62758(5) 0.56822(2) 0.51680(6) 0.05775(15) Uani 1 1 d . . . . .
Cl1 Cl 0.60456(5) 0.59917(2) 0.75878(6) 0.06297(17) Uani 1 1 d . . . . .
Cl3 Cl 0.81797(5) 0.57263(3) 0.72515(8) 0.0731(2) Uani 1 1 d . . . . .
O1 O 0.08676(9) 0.71022(3) 0.60543(9) 0.0213(2) Uani 1 1 d . . . . .
O3 O -0.01604(9) 0.64487(3) 0.59862(9) 0.0220(2) Uani 1 1 d . . . . .
O2 O 0.10615(9) 0.66709(3) 0.79404(10) 0.0225(2) Uani 1 1 d . . . . .
O4 O 0.32286(10) 0.80486(4) 0.65330(10) 0.0292(2) Uani 1 1 d . . . . .
O6 O -0.20432(11) 0.59751(4) 0.25490(11) 0.0337(3) Uani 1 1 d . . . . .
O5 O 0.16672(11) 0.58662(4) 1.10881(11) 0.0346(3) Uani 1 1 d . . . . .
N1 N 0.18346(10) 0.64309(4) 0.62115(11) 0.0214(2) Uani 1 1 d . . . . .
C20 C 0.23136(13) 0.78039(5) 0.59970(14) 0.0228(3) Uani 1 1 d . . . . .
C15 C -0.11364(12) 0.66292(5) 0.54193(14) 0.0222(3) Uani 1 1 d . . . . .
C3 C 0.07275(12) 0.74560(5) 0.66994(13) 0.0213(3) Uani 1 1 d . . . . .
C4 C 0.14566(13) 0.77955(5) 0.67223(13) 0.0233(3) Uani 1 1 d . . . . .
C9 C 0.02641(13) 0.66059(5) 0.85957(14) 0.0236(3) Uani 1 1 d . . . . .
C8 C -0.07475(13) 0.68191(5) 0.82918(14) 0.0254(3) Uani 1 1 d . . . . .
C7 C -0.02238(14) 0.78412(5) 0.80320(14) 0.0268(3) Uani 1 1 d . . . . .
H7 H -0.080184 0.786012 0.847055 0.032 Uiso 1 1 calc R . . . .
C21 C 0.23957(13) 0.76539(5) 0.48629(14) 0.0243(3) Uani 1 1 d . . . . .
H21 H 0.187594 0.747859 0.432122 0.029 Uiso 1 1 calc R . . . .
C16 C -0.17583(13) 0.64510(5) 0.42877(14) 0.0252(3) Uani 1 1 d . . . . .
C36 C -0.14086(13) 0.60704(5) 0.37426(14) 0.0264(3) Uani 1 1 d . . . . .
C14 C -0.15434(13) 0.69813(5) 0.59409(14) 0.0245(3) Uani 1 1 d . . . . .
C44 C 0.26064(13) 0.66248(5) 0.57425(15) 0.0265(3) Uani 1 1 d . . . . .
H44 H 0.258467 0.692006 0.564999 0.032 Uiso 1 1 calc R . . . .
C5 C 0.13440(14) 0.81483(5) 0.74510(14) 0.0274(3) Uani 1 1 d . . . . .
H5 H 0.184354 0.837570 0.749056 0.033 Uiso 1 1 calc R . . . .
C1 C -0.10279(13) 0.71508(5) 0.72594(14) 0.0246(3) Uani 1 1 d . . . . .
H1 H -0.165315 0.730806 0.748311 0.030 Uiso 1 1 calc R . . . .
C2 C -0.01400(13) 0.74844(5) 0.73240(13) 0.0234(3) Uani 1 1 d . . . . .
C48 C 0.18683(13) 0.60159(5) 0.63805(15) 0.0252(3) Uani 1 1 d . . . . .
H48 H 0.133588 0.588369 0.675318 0.030 Uiso 1 1 calc R . . . .
C28 C 0.15754(14) 0.61168(5) 1.00203(14) 0.0276(3) Uani 1 1 d . . . . .
C10 C 0.05065(14) 0.63284(5) 0.96312(14) 0.0261(3) Uani 1 1 d . . . . .
C19 C -0.25076(14) 0.71741(6) 0.52601(16) 0.0301(3) Uani 1 1 d . . . . .
H19 H -0.277378 0.741730 0.559436 0.036 Uiso 1 1 calc R . . . .
C22 C 0.34178(13) 0.78097(5) 0.46313(15) 0.0259(3) Uani 1 1 d . . . . .
C6 C 0.05217(15) 0.81691(5) 0.81074(15) 0.0291(3) Uani 1 1 d . . . . .
H6 H 0.046393 0.840690 0.861032 0.035 Uiso 1 1 calc R . . . .
C45 C 0.34394(14) 0.63973(6) 0.53899(17) 0.0313(3) Uani 1 1 d . . . . .
C27 C 0.38940(14) 0.80476(6) 0.56882(15) 0.0290(3) Uani 1 1 d . . . . .
C13 C -0.15251(15) 0.67445(6) 0.90122(16) 0.0326(4) Uani 1 1 d . . . . .
H13 H -0.221540 0.688754 0.881227 0.039 Uiso 1 1 calc R . . . .
C46 C 0.34716(15) 0.59688(6) 0.54965(17) 0.0340(4) Uani 1 1 d . . . . .
H46 H 0.401937 0.580891 0.522501 0.041 Uiso 1 1 calc R . . . .
C17 C -0.27256(14) 0.66541(6) 0.36471(16) 0.0317(4) Uani 1 1 d . . . . .
H17 H -0.314376 0.653916 0.287997 0.038 Uiso 1 1 calc R . . . .
C29 C 0.25291(15) 0.61053(6) 0.96153(16) 0.0325(4) Uani 1 1 d . . . . .
H29 H 0.267558 0.625211 0.891327 0.039 Uiso 1 1 calc R . . . .
C18 C -0.30855(14) 0.70187(6) 0.41072(17) 0.0334(4) Uani 1 1 d . . . . .
H18 H -0.372122 0.716081 0.363872 0.040 Uiso 1 1 calc R . . . .
C47 C 0.26738(14) 0.57794(5) 0.60154(17) 0.0315(3) Uani 1 1 d . . . . .
C11 C -0.03035(15) 0.62610(6) 1.03213(15) 0.0332(4) Uani 1 1 d . . . . .
H11 H -0.015735 0.607144 1.101101 0.040 Uiso 1 1 calc R . . . .
C37 C -0.06016(15) 0.57827(6) 0.41126(16) 0.0321(4) Uani 1 1 d . . . . .
H37 H -0.007091 0.577648 0.489611 0.039 Uiso 1 1 calc R . . . .
C38 C -0.06968(15) 0.54868(6) 0.30954(17) 0.0349(4) Uani 1 1 d . . . . .
C43 C -0.15966(16) 0.56198(6) 0.21748(16) 0.0341(4) Uani 1 1 d . . . . .
C12 C -0.13097(16) 0.64660(7) 1.00131(17) 0.0374(4) Uani 1 1 d . . . . .
H12 H -0.185284 0.641636 1.048541 0.045 Uiso 1 1 calc R . . . .
C30 C 0.32819(16) 0.58292(6) 1.04463(18) 0.0375(4) Uani 1 1 d . . . . .
C35 C 0.27069(17) 0.56967(6) 1.13355(17) 0.0367(4) Uani 1 1 d . . . . .
C26 C 0.48862(16) 0.82614(7) 0.58415(19) 0.0419(4) Uani 1 1 d . . . . .
H26 H 0.518562 0.841985 0.657880 0.050 Uiso 1 1 calc R . . . .
C23 C 0.39739(16) 0.77865(6) 0.36420(18) 0.0351(4) Uani 1 1 d . . . . .
H23 H 0.367350 0.762916 0.290259 0.042 Uiso 1 1 calc R . . . .
C24 C 0.49660(17) 0.79977(7) 0.3771(2) 0.0425(4) Uani 1 1 d . . . . .
H24 H 0.534874 0.798418 0.311050 0.051 Uiso 1 1 calc R . . . .
B1 B 0.08040(14) 0.66942(5) 0.65882(15) 0.0200(3) Uani 1 1 d . . . . .
C42 C -0.1966(2) 0.54209(7) 0.10191(19) 0.0475(5) Uani 1 1 d . . . . .
H42 H -0.258840 0.551891 0.040511 0.057 Uiso 1 1 calc R . . . .
C25 C 0.54202(16) 0.82309(7) 0.4853(2) 0.0459(5) Uani 1 1 d . . . . .
H25 H 0.610620 0.837117 0.491364 0.055 Uiso 1 1 calc R . . . .
C34 C 0.3143(2) 0.54224(7) 1.2308(2) 0.0504(5) Uani 1 1 d . . . . .
H34 H 0.273352 0.533814 1.290378 0.061 Uiso 1 1 calc R . . . .
C49 C 0.69249(18) 0.59560(7) 0.6536(2) 0.0441(4) Uani 1 1 d . . . . .
H49 H 0.708037 0.624603 0.628227 0.053 Uiso 1 1 calc R . . . .
C41 C -0.1373(2) 0.50726(8) 0.0819(2) 0.0571(6) Uani 1 1 d . . . . .
H41 H -0.158840 0.492754 0.003969 0.069 Uiso 1 1 calc R . . . .
C31 C 0.4353(2) 0.56780(9) 1.0523(3) 0.0564(6) Uani 1 1 d . . . . .
H31 H 0.476419 0.576217 0.992985 0.068 Uiso 1 1 calc R . . . .
C40 C -0.0474(2) 0.49286(9) 0.1720(3) 0.0607(7) Uani 1 1 d . . . . .
H40 H -0.009123 0.468613 0.154873 0.073 Uiso 1 1 calc R . . . .
C39 C -0.01185(19) 0.51306(8) 0.2870(2) 0.0512(5) Uani 1 1 d . . . . .
H39 H 0.049904 0.502981 0.348589 0.061 Uiso 1 1 calc R . . . .
C33 C 0.4205(2) 0.52779(8) 1.2367(3) 0.0611(7) Uani 1 1 d . . . . .
H33 H 0.453526 0.509000 1.302075 0.073 Uiso 1 1 calc R . . . .
C32 C 0.4802(2) 0.54009(9) 1.1491(3) 0.0665(7) Uani 1 1 d . . . . .
H32 H 0.552836 0.529399 1.155489 0.080 Uiso 1 1 calc R . . . .
Br1 Br 0.2673(3) 0.52088(12) 0.6359(9) 0.0662(9) Uani 0.467(18) 1 d . . P A 2
Br2 Br 0.4491(4) 0.66695(15) 0.4694(6) 0.0530(7) Uani 0.467(18) 1 d . . 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'
B B 0.0090 0.0039 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 13 4 0.0223
-5 -4 -4 0.0079
5 -14 -4 0.0448
7 0 3 0.0514
-1 -6 7 0.0211
0 -20 -2 0.0119
0 -1 -7 0.0334
1 21 -1 0.0499
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
C3 O1 B1 121.30(11) . . ?
C15 O3 B1 122.01(12) . . ?
C9 O2 B1 121.97(12) . . ?
C27 O4 C20 105.98(12) . . ?
C43 O6 C36 106.30(14) . . ?
C35 O5 C28 106.54(14) . . ?
C44 N1 C48 120.69(14) . . ?
C44 N1 B1 121.22(13) . . ?
C48 N1 B1 118.09(12) . . ?
O4 C20 C4 113.99(13) . . ?
C21 C20 O4 110.98(14) . . ?
C21 C20 C4 134.80(14) . . ?
O3 C15 C16 118.39(14) . . ?
O3 C15 C14 121.55(13) . . ?
C14 C15 C16 120.06(14) . . ?
O1 C3 C4 119.45(13) . . ?
O1 C3 C2 120.44(14) . . ?
C2 C3 C4 120.11(14) . . ?
C3 C4 C20 123.14(14) . . ?
C5 C4 C20 117.99(14) . . ?
C5 C4 C3 118.85(14) . . ?
O2 C9 C8 121.37(14) . . ?
O2 C9 C10 117.92(14) . . ?
C8 C9 C10 120.66(14) . . ?
C9 C8 C1 123.57(14) . . ?
C13 C8 C9 118.73(15) . . ?
C13 C8 C1 117.60(15) . . ?
C6 C7 C2 121.22(15) . . ?
C20 C21 C22 107.02(14) . . ?
C15 C16 C36 122.43(14) . . ?
C17 C16 C15 118.62(15) . . ?
C17 C16 C36 118.92(15) . . ?
O6 C36 C16 113.92(14) . . ?
C37 C36 O6 110.49(15) . . ?
C37 C36 C16 135.59(15) . . ?
C15 C14 C1 123.51(14) . . ?
C19 C14 C15 118.82(15) . . ?
C19 C14 C1 117.56(14) . . ?
N1 C44 C45 120.37(15) . . ?
C6 C5 C4 120.98(16) . . ?
C8 C1 C14 114.80(13) . . ?
C2 C1 C8 114.46(13) . . ?
C2 C1 C14 115.64(12) . . ?
C3 C2 C1 123.98(14) . . ?
C7 C2 C3 118.98(15) . . ?
C7 C2 C1 117.02(14) . . ?
N1 C48 C47 120.33(15) . . ?
O5 C28 C10 113.74(14) . . ?
C29 C28 O5 110.26(15) . . ?
C29 C28 C10 135.99(15) . . ?
C9 C10 C28 122.34(14) . . ?
C11 C10 C9 118.57(15) . . ?
C11 C10 C28 119.08(15) . . ?
C18 C19 C14 121.49(16) . . ?
C27 C22 C21 105.49(14) . . ?
C27 C22 C23 118.20(16) . . ?
C23 C22 C21 136.28(16) . . ?
C5 C6 C7 119.71(15) . . ?
C44 C45 Br01 117.65(19) . . ?
C44 C45 Br2 120.0(2) . . ?
C46 C45 Br01 121.69(18) . . ?
C46 C45 C44 120.56(16) . . ?
C46 C45 Br2 119.3(2) . . ?
O4 C27 C22 110.53(14) . . ?
O4 C27 C26 125.01(17) . . ?
C26 C27 C22 124.44(17) . . ?
C12 C13 C8 121.29(17) . . ?
C45 C46 C47 117.43(16) . . ?
C18 C17 C16 121.42(16) . . ?
C28 C29 C30 107.39(16) . . ?
C17 C18 C19 119.23(16) . . ?
C48 C47 Br02 121.47(17) . . ?
C48 C47 C46 120.52(16) . . ?
C48 C47 Br1 116.4(2) . . ?
C46 C47 Br02 117.88(17) . . ?
C46 C47 Br1 122.9(2) . . ?
C12 C11 C10 120.95(16) . . ?
C36 C37 C38 107.14(15) . . ?
C43 C38 C37 105.33(17) . . ?
C43 C38 C39 118.93(18) . . ?
C39 C38 C37 135.73(19) . . ?
O6 C43 C38 110.72(15) . . ?
O6 C43 C42 125.39(19) . . ?
C38 C43 C42 123.9(2) . . ?
C11 C12 C13 119.78(16) . . ?
C35 C30 C29 105.19(17) . . ?
C35 C30 C31 118.91(19) . . ?
C31 C30 C29 135.9(2) . . ?
O5 C35 C30 110.60(15) . . ?
O5 C35 C34 125.9(2) . . ?
C34 C35 C30 123.5(2) . . ?
C27 C26 C25 116.11(19) . . ?
C24 C23 C22 118.48(18) . . ?
C23 C24 C25 121.53(18) . . ?
O1 B1 O3 115.08(12) . . ?
O1 B1 N1 104.12(11) . . ?
O3 B1 N1 102.33(11) . . ?
O2 B1 O1 116.23(13) . . ?
O2 B1 O3 113.58(12) . . ?
O2 B1 N1 103.06(11) . . ?
C41 C42 C43 115.9(2) . . ?
C26 C25 C24 121.24(18) . . ?
C33 C34 C35 116.5(2) . . ?
Cl2 C49 Cl1 110.75(12) . . ?
Cl3 C49 Cl2 110.95(12) . . ?
Cl3 C49 Cl1 111.18(13) . . ?
C42 C41 C40 121.9(2) . . ?
C32 C31 C30 118.4(2) . . ?
C41 C40 C39 121.4(2) . . ?
C40 C39 C38 118.0(2) . . ?
C34 C33 C32 121.7(2) . . ?
C31 C32 C33 121.1(2) . . ?
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
Br01 C45 1.886(4) . ?
Br02 C47 1.887(3) . ?
Cl2 C49 1.756(2) . ?
Cl1 C49 1.757(2) . ?
Cl3 C49 1.734(2) . ?
O1 C3 1.3647(18) . ?
O1 B1 1.4390(19) . ?
O3 C15 1.3539(19) . ?
O3 B1 1.4538(19) . ?
O2 C9 1.3616(19) . ?
O2 B1 1.4354(19) . ?
O4 C20 1.3908(19) . ?
O4 C27 1.370(2) . ?
O6 C36 1.3895(19) . ?
O6 C43 1.367(2) . ?
O5 C28 1.3958(19) . ?
O5 C35 1.366(2) . ?
N1 C44 1.336(2) . ?
N1 C48 1.340(2) . ?
N1 B1 1.658(2) . ?
C20 C4 1.463(2) . ?
C20 C21 1.351(2) . ?
C15 C16 1.414(2) . ?
C15 C14 1.407(2) . ?
C3 C4 1.410(2) . ?
C3 C2 1.401(2) . ?
C4 C5 1.406(2) . ?
C9 C8 1.398(2) . ?
C9 C10 1.412(2) . ?
C8 C1 1.527(2) . ?
C8 C13 1.396(2) . ?
C7 C2 1.395(2) . ?
C7 C6 1.388(3) . ?
C21 C22 1.437(2) . ?
C16 C36 1.464(2) . ?
C16 C17 1.400(2) . ?
C36 C37 1.351(3) . ?
C14 C1 1.530(2) . ?
C14 C19 1.396(2) . ?
C44 C45 1.388(2) . ?
C5 C6 1.375(2) . ?
C1 C2 1.523(2) . ?
C48 C47 1.382(2) . ?
C28 C10 1.461(2) . ?
C28 C29 1.354(3) . ?
C10 C11 1.402(2) . ?
C19 C18 1.387(3) . ?
C22 C27 1.393(2) . ?
C22 C23 1.409(2) . ?
C45 C46 1.376(3) . ?
C45 Br2 1.867(4) . ?
C27 C26 1.383(3) . ?
C13 C12 1.386(3) . ?
C46 C47 1.386(3) . ?
C17 C18 1.384(3) . ?
C29 C30 1.443(3) . ?
C47 Br1 1.864(4) . ?
C11 C12 1.380(3) . ?
C37 C38 1.442(2) . ?
C38 C43 1.384(3) . ?
C38 C39 1.398(3) . ?
C43 C42 1.391(3) . ?
C30 C35 1.394(3) . ?
C30 C31 1.396(3) . ?
C35 C34 1.386(3) . ?
C26 C25 1.391(3) . ?
C23 C24 1.381(3) . ?
C24 C25 1.399(3) . ?
C42 C41 1.380(4) . ?
C34 C33 1.382(4) . ?
C41 C40 1.383(4) . ?
C31 C32 1.392(3) . ?
C40 C39 1.388(3) . ?
C33 C32 1.392(4) . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.5999 13.0901 3.5001 0.1760 0.7326 0.6575
-5.1396 -4.3635 -4.0524 0.1630 0.6814 -0.7136
4.6704 -13.7877 -4.1924 -0.1466 -0.6094 -0.7792
6.6083 -0.3150 2.5821 -0.2091 -0.8728 0.4410
-0.6209 -5.5785 6.7318 -0.7923 -0.0624 0.6070
-0.4147 -20.0296 -1.7089 -0.6159 -0.0488 -0.7863
0.4605 -1.0181 -6.9559 0.5603 0.0441 -0.8271
0.6002 20.6356 -0.7062 0.8470 0.0670 0.5274
