#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/80/7128051.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_7128051
loop_
_publ_author_name
'Wang, Lucia'
'Lin, Shengjia'
'Zhu, Yawei'
'Ferrante, Daniel'
'Ishak, Timaf'
'Baba, Yuki'
'Sharma, Abhishek'
_publ_section_title
;
 α-Hydroxy boron-enabled regioselective access to bifunctional halo-boryl
 alicyclic ethers and α-halo borons.
;
_journal_issue                   37
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4564
_journal_page_last               4567
_journal_paper_doi               10.1039/d1cc00336d
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C15 H17 B Br N O5'
_chemical_formula_sum            'C15 H17 B Br N O5'
_chemical_formula_weight         382.01
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-12-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-01-12 deposited with the CCDC.	2021-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.7731(8)
_cell_length_b                   6.9423(4)
_cell_length_c                   40.482(3)
_cell_measurement_reflns_used    2916
_cell_measurement_temperature    292.11(19)
_cell_measurement_theta_max      59.3940
_cell_measurement_theta_min      4.3720
_cell_volume                     3308.7(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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_environment      air
_diffrn_ambient_temperature      292.11(19)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1098
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -81.00 -46.00   1.00    1.08    --    0.00 178.00 120.00   35
  2  ω      2.00  36.00   1.00    1.08    --    0.00 -99.00 -30.00   34
  3  ω      1.00  39.00   1.00    1.08    --    0.00 -99.00-180.00   38
  4  ω    -33.00  -5.00   1.00    1.08    --    0.00  77.00 120.00   28
  5  ω     28.00  70.00   1.00    1.08    --    0.00  77.00 120.00   42
  6  ω      4.00  29.00   1.00    1.08    --    0.00 -99.00 150.00   25
  7  ω    -82.00 -35.00   1.00    1.08    --    0.00-178.00 -60.00   47
  8  ω   -115.00 -80.00   1.00    4.34    --  -59.50 -94.00 -60.00   35
  9  ω   -131.00 -80.00   1.00    4.34    --  -59.50 -94.00-120.00   51
 10  ω   -132.00 -83.00   1.00    4.34    --  -59.50 -94.00 -90.00   49
 11  ω    -73.00 -45.00   1.00    4.34    --  -59.50 125.00 -90.00   28
 12  ω   -132.00-103.00   1.00    4.34    --  -59.50-125.00-150.00   29
 13  ω   -129.00 -87.00   1.00    4.34    --  -59.50 -94.00-150.00   42
 14  ω    -84.00 -13.00   1.00    4.34    --  -59.50  73.00  90.00   71
 15  ω     41.00 129.00   1.00    4.34    --   59.50  61.00 -60.00   88
 16  ω    -11.00  35.00   1.00    4.34    --   59.50 -77.00 120.00   46
 17  ω     42.00 117.00   1.00    4.34    --   59.50-125.00-180.00   75
 18  ω     -6.00  25.00   1.00    4.34    --   59.50 -61.00 150.00   31
 19  ω     33.00  83.00   1.00    4.34    --   59.50 -61.00 150.00   50
 20  ω     10.00  87.00   1.00    4.34    --   59.50 -45.00 150.00   77
 21  ω     85.00 112.00   1.00    4.34    --  119.00-111.00 120.00   27
 22  ω    136.00 178.00   1.00    4.34    --  119.00  73.00  90.00   42
 23  ω     94.00 121.00   1.00    4.34    --  119.00  73.00  90.00   27
 24  ω    100.00 145.00   1.00    4.34    --  119.00 -37.00  30.00   45
 25  ω    113.00 161.00   1.00    4.34    --  119.00 -91.00 -30.00   48
 26  ω     44.00 177.00   1.00    4.34    --  119.00   0.00-150.00  133
 27  ω     49.00 144.00   1.00    4.34    --  119.00 -63.00 120.00   95
 28  ω     44.00 150.00   1.00    4.34    --  119.00 -25.00 -90.00  106
 29  ω     88.00 122.00   1.00    4.34    --  119.00  77.00 -90.00   34
 30  ω     61.00 109.00   1.00    4.34    --  119.00-111.00 -60.00   48
 31  ω     48.00 147.00   1.00    4.34    --  119.00 -50.00 -60.00   99
 32  ω     53.00  86.00   1.00    4.34    --  119.00 -91.00 -30.00   33
 33  ω     73.00 112.00   1.00    4.34    --  119.00-111.00-120.00   39
 34  ω     86.00 177.00   1.00    4.34    --  119.00  25.00-120.00   91
 35  ω     88.00 149.00   1.00    4.34    --  119.00 -37.00 120.00   61
 36  ω     69.00 112.00   1.00    4.34    --  119.00-111.00  30.00   43
 37  ω     86.00 111.00   1.00    4.34    --  119.00-111.00 -30.00   25
 38  ω     43.00 112.00   1.00    4.34    --  119.00-111.00 150.00   69
 39  ω    144.00 175.00   1.00    4.34    --  119.00 111.00-180.00   31
 40  ω     48.00  82.00   1.00    4.34    --  119.00-111.00 -30.00   34
 41  ω    131.00 174.00   1.00    4.34    --  119.00  77.00 -90.00   43
 42  ω     53.00  87.00   1.00    4.34    --  119.00 -37.00 120.00   34
 43  ω     83.00 157.00   1.00    4.34    --  119.00 -91.00 150.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0700130000
_diffrn_orient_matrix_UB_12      -0.0948696000
_diffrn_orient_matrix_UB_13      -0.0277071000
_diffrn_orient_matrix_UB_21      0.0306218000
_diffrn_orient_matrix_UB_22      0.2006663000
_diffrn_orient_matrix_UB_23      -0.0136747000
_diffrn_orient_matrix_UB_31      0.1061860000
_diffrn_orient_matrix_UB_32      0.0050911000
_diffrn_orient_matrix_UB_33      0.0221988000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            22840
_diffrn_reflns_point_group_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.071
_diffrn_reflns_theta_min         4.369
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.601
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_description       Block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.873
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details
;
 Flack x determined using 1531 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.32(3)
_refine_ls_extinction_coef       0.00031(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         6312
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0832
_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)+(0.0950P)²+12.0558P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2259
_refine_ls_wR_factor_ref         0.2401
_reflns_Friedel_coverage         0.854
_reflns_Friedel_fraction_full    0.887
_reflns_Friedel_fraction_max     0.876
_reflns_number_gt                4919
_reflns_number_total             6312
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc00336d2.cif
_cod_data_source_block           exp_4258
_cod_depositor_comments
'Adding full bibliography for 7128050--7128052.cif.'
_cod_database_code               7128051
_shelx_shelxl_version_number     2016/4
_chemical_oxdiff_formula         'C15 H17 B1 Br1 N1 O5'
_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 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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.a Ternary CH refined with riding coordinates:
 C00G(H00H), C00J(H00J), C00N(H00N), C00U(H00U), C00W(H00W), C016(H016)
2.b Secondary CH2 refined with riding coordinates:
 C00H(H00I,H00K), C00M(H00M,H00O), C00O(H00A,H00B), C00P(H00P,H00Q), C00V(H00F,
 H00G), C011(H01A,H01B)
2.c Aromatic/amide H refined with riding coordinates:
 C00L(H00L), C00Q(H00R), C00X(H00X), C00Y(H00Y), C010(H010), C014(H014),
 C017(H017), C018(H018), C019(H019), C01A(H01C)
2.d Idealised Me refined as rotating group:
 C00S(H00C,H00D,H00E), C00Z(H00S,H00T,H00V)
;
_olex2_date_sample_data_collection 2020-12-29
_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 1.625
_oxdiff_exptl_absorpt_empirical_full_min 0.639
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, 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 0.83272(17) -0.1613(2) 0.66985(5) 0.0760(6) Uani 1 1 d . . . . .
Br02 Br 0.42865(17) 0.6690(2) 0.33347(5) 0.0759(6) Uani 1 1 d . . . . .
O003 O 0.7670(8) 0.2258(14) 0.5589(3) 0.051(2) Uani 1 1 d . . . . .
O004 O 0.5048(8) 0.2777(14) 0.4444(2) 0.046(2) Uani 1 1 d . . . . .
O005 O 0.6020(8) 0.2317(17) 0.3752(3) 0.060(3) Uani 1 1 d . . . . .
O006 O 0.8868(8) 0.5035(15) 0.5709(3) 0.054(2) Uani 1 1 d . . . . .
O007 O 0.3831(8) 0.0039(16) 0.4314(3) 0.058(3) Uani 1 1 d . . . . .
O008 O 0.9413(10) 0.7427(17) 0.5374(3) 0.068(3) Uani 1 1 d . . . . .
O009 O 0.6686(7) 0.2883(18) 0.6282(3) 0.058(3) Uani 1 1 d . . . . .
O00A O 0.6272(10) 0.0896(14) 0.5290(3) 0.063(3) Uani 1 1 d . . . . .
N00B N 0.5865(9) -0.0320(14) 0.4359(3) 0.043(2) Uani 1 1 d . . . . .
O00C O 0.6404(10) 0.4160(15) 0.4742(3) 0.065(3) Uani 1 1 d . . . . .
O00D O 0.3327(10) -0.238(2) 0.4642(4) 0.080(4) Uani 1 1 d . . . . .
N00E N 0.6828(8) 0.5368(14) 0.5665(3) 0.042(2) Uani 1 1 d . . . . .
C00F C 0.8668(12) 0.643(2) 0.5484(4) 0.051(3) Uani 1 1 d . . . . .
C00G C 0.4879(10) 0.1647(17) 0.3846(3) 0.042(3) Uani 1 1 d . . . . .
H00H H 0.466566 0.051185 0.371640 0.051 Uiso 1 1 calc R . . . .
C00H C 0.4119(11) 0.336(2) 0.3757(4) 0.051(3) Uani 1 1 d . . . . .
H00I H 0.334062 0.296114 0.371824 0.062 Uiso 1 1 calc R . . . .
H00K H 0.413213 0.434151 0.392773 0.062 Uiso 1 1 calc R . . . .
C00I C 0.6637(12) 0.341(2) 0.3215(4) 0.050(3) Uani 1 1 d . . . . .
C00J C 0.6715(11) 0.133(2) 0.6506(4) 0.050(3) Uani 1 1 d . . . . .
H00J H 0.643236 0.018091 0.639286 0.060 Uiso 1 1 calc R . . . .
C00K C 0.6614(11) 0.222(2) 0.5449(4) 0.045(3) Uani 1 1 d . . . . .
C00L C 0.7835(19) 0.277(4) 0.2636(5) 0.083(6) Uani 1 1 d . . . . .
H00L H 0.821730 0.254870 0.243840 0.100 Uiso 1 1 calc R . . . .
C00M C 0.5294(12) -0.143(2) 0.4626(4) 0.051(3) Uani 1 1 d . . . . .
H00M H 0.542145 -0.084082 0.483995 0.061 Uiso 1 1 calc R . . . .
H00O H 0.556655 -0.275109 0.463235 0.061 Uiso 1 1 calc R . . . .
C00N C 0.7984(12) 0.103(2) 0.6584(3) 0.050(3) Uani 1 1 d . . . . .
H00N H 0.820184 0.187327 0.676788 0.060 Uiso 1 1 calc R . . . .
C00O C 0.8550(12) 0.174(2) 0.6270(4) 0.051(3) Uani 1 1 d . . . . .
H00A H 0.933148 0.211564 0.630980 0.061 Uiso 1 1 calc R . . . .
H00B H 0.852945 0.076732 0.609820 0.061 Uiso 1 1 calc R . . . .
C00P C 0.6735(11) 0.105(2) 0.4493(4) 0.048(3) Uani 1 1 d . . . . .
H00P H 0.731196 0.132996 0.432877 0.058 Uiso 1 1 calc R . . . .
H00Q H 0.709873 0.052323 0.468802 0.058 Uiso 1 1 calc R . . . .
C00Q C 0.6767(13) 0.164(2) 0.3091(4) 0.055(3) Uani 1 1 d . . . . .
H00R H 0.643405 0.060416 0.319959 0.066 Uiso 1 1 calc R . . . .
C00R C 0.6070(13) 0.283(2) 0.4577(4) 0.051(3) Uani 1 1 d . . . . .
C00S C 0.6378(13) 0.6752(19) 0.5915(4) 0.054(3) Uani 1 1 d . . . . .
H00C H 0.578176 0.750763 0.581814 0.081 Uiso 1 1 calc GR . . . .
H00D H 0.697867 0.758731 0.598729 0.081 Uiso 1 1 calc GR . . . .
H00E H 0.608363 0.605232 0.610093 0.081 Uiso 1 1 calc GR . . . .
C00T C 0.6012(12) 0.165(2) 0.6806(4) 0.055(4) Uani 1 1 d . . . . .
C00U C 0.4675(13) 0.405(2) 0.3445(4) 0.058(4) Uani 1 1 d . . . . .
H00U H 0.446277 0.320308 0.326208 0.069 Uiso 1 1 calc R . . . .
C00V C 0.5961(11) 0.400(2) 0.5533(3) 0.049(3) Uani 1 1 d . . . . .
H00F H 0.559498 0.453280 0.533844 0.059 Uiso 1 1 calc R . . . .
H00G H 0.538583 0.373202 0.569816 0.059 Uiso 1 1 calc R . . . .
C00W C 0.5936(12) 0.383(2) 0.3518(4) 0.052(3) Uani 1 1 d . . . . .
H00W H 0.621481 0.501641 0.361974 0.063 Uiso 1 1 calc R . . . .
C00X C 0.5380(16) 0.018(3) 0.6940(4) 0.074(5) Uani 1 1 d . . . . .
H00X H 0.538412 -0.101086 0.683479 0.089 Uiso 1 1 calc R . . . .
C00Y C 0.7386(18) 0.129(4) 0.2802(4) 0.080(6) Uani 1 1 d . . . . .
H00Y H 0.748409 0.003956 0.272614 0.096 Uiso 1 1 calc R . . . .
C00Z C 0.6326(14) -0.166(2) 0.4106(4) 0.060(4) Uani 1 1 d . . . . .
H00S H 0.687600 -0.249482 0.420668 0.089 Uiso 1 1 calc GR . . . .
H00T H 0.668023 -0.093276 0.393289 0.089 Uiso 1 1 calc GR . . . .
H00V H 0.571799 -0.241654 0.401599 0.089 Uiso 1 1 calc GR . . . .
C010 C 0.4744(17) 0.040(3) 0.7221(5) 0.081(6) Uani 1 1 d . . . . .
H010 H 0.434982 -0.063944 0.730940 0.097 Uiso 1 1 calc R . . . .
C011 C 0.7433(11) 0.6462(19) 0.5390(4) 0.047(3) Uani 1 1 d . . . . .
H01A H 0.731583 0.583493 0.517864 0.057 Uiso 1 1 calc R . . . .
H01B H 0.715531 0.777547 0.537604 0.057 Uiso 1 1 calc R . . . .
B012 B 0.4884(12) 0.115(2) 0.4227(4) 0.045(3) Uani 1 1 d . . . . .
C013 C 0.4023(13) -0.136(2) 0.4531(4) 0.055(3) Uani 1 1 d . . . . .
C014 C 0.5966(13) 0.348(3) 0.6957(5) 0.068(5) Uani 1 1 d . . . . .
H014 H 0.635662 0.452349 0.686734 0.082 Uiso 1 1 calc R . . . .
B015 B 0.7840(12) 0.4033(19) 0.5798(4) 0.042(3) Uani 1 1 d . . . . .
C016 C 0.7827(11) 0.345(2) 0.6181(4) 0.054(4) Uani 1 1 d . . . . .
H016 H 0.806842 0.456349 0.631266 0.065 Uiso 1 1 calc R . . . .
C017 C 0.4700(16) 0.213(4) 0.7366(5) 0.078(6) Uani 1 1 d . . . . .
H017 H 0.424531 0.229755 0.755217 0.093 Uiso 1 1 calc R . . . .
C018 C 0.7145(16) 0.496(2) 0.3048(5) 0.072(4) Uani 1 1 d . . . . .
H018 H 0.708329 0.620026 0.313323 0.087 Uiso 1 1 calc R . . . .
C019 C 0.774(2) 0.466(4) 0.2757(6) 0.101(8) Uani 1 1 d . . . . .
H019 H 0.806108 0.568789 0.264368 0.121 Uiso 1 1 calc R . . . .
C01A C 0.5317(18) 0.370(3) 0.7246(5) 0.082(6) Uani 1 1 d . . . . .
H01C H 0.529969 0.487535 0.735630 0.099 Uiso 1 1 calc R . . . .
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'
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'
Br Br -0.6763 1.2805 '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
C00K O003 B015 111.6(10) . . ?
C00R O004 B012 113.1(11) . . ?
C00W O005 C00G 110.2(10) . . ?
C00F O006 B015 111.6(10) . . ?
C013 O007 B012 112.9(11) . . ?
C00J O009 C016 111.4(10) . . ?
C00M N00B C00P 112.0(11) . . ?
C00M N00B B012 104.0(10) . . ?
C00P N00B B012 101.8(9) . . ?
C00Z N00B C00M 109.9(11) . . ?
C00Z N00B C00P 113.5(11) . . ?
C00Z N00B B012 115.2(11) . . ?
C00S N00E C011 109.9(10) . . ?
C00S N00E B015 114.1(10) . . ?
C00V N00E C00S 114.1(10) . . ?
C00V N00E C011 112.0(10) . . ?
C00V N00E B015 105.2(9) . . ?
C011 N00E B015 100.7(9) . . ?
O006 C00F C011 110.5(11) . . ?
O008 C00F O006 122.3(13) . . ?
O008 C00F C011 127.1(15) . . ?
O005 C00G H00H 110.4 . . ?
O005 C00G C00H 103.1(10) . . ?
O005 C00G B012 108.7(10) . . ?
C00H C00G H00H 110.4 . . ?
C00H C00G B012 113.7(11) . . ?
B012 C00G H00H 110.4 . . ?
C00G C00H H00I 111.6 . . ?
C00G C00H H00K 111.6 . . ?
H00I C00H H00K 109.4 . . ?
C00U C00H C00G 101.1(11) . . ?
C00U C00H H00I 111.6 . . ?
C00U C00H H00K 111.6 . . ?
C00Q C00I C00W 123.1(14) . . ?
C00Q C00I C018 118.3(16) . . ?
C018 C00I C00W 118.5(14) . . ?
O009 C00J H00J 108.4 . . ?
O009 C00J C00N 105.1(11) . . ?
O009 C00J C00T 113.4(12) . . ?
C00N C00J H00J 108.4 . . ?
C00T C00J H00J 108.4 . . ?
C00T C00J C00N 113.1(12) . . ?
O003 C00K C00V 111.0(12) . . ?
O00A C00K O003 123.0(13) . . ?
O00A C00K C00V 126.0(13) . . ?
C00Y C00L H00L 119.7 . . ?
C00Y C00L C019 120.6(19) . . ?
C019 C00L H00L 119.7 . . ?
N00B C00M H00M 111.0 . . ?
N00B C00M H00O 111.0 . . ?
N00B C00M C013 103.8(11) . . ?
H00M C00M H00O 109.0 . . ?
C013 C00M H00M 111.0 . . ?
C013 C00M H00O 111.0 . . ?
Br01 C00N H00N 109.2 . . ?
C00J C00N Br01 112.3(10) . . ?
C00J C00N H00N 109.2 . . ?
C00O C00N Br01 114.6(10) . . ?
C00O C00N C00J 102.1(11) . . ?
C00O C00N H00N 109.2 . . ?
C00N C00O H00A 111.4 . . ?
C00N C00O H00B 111.4 . . ?
H00A C00O H00B 109.2 . . ?
C016 C00O C00N 102.1(11) . . ?
C016 C00O H00A 111.4 . . ?
C016 C00O H00B 111.4 . . ?
N00B C00P H00P 110.9 . . ?
N00B C00P H00Q 110.9 . . ?
N00B C00P C00R 104.4(11) . . ?
H00P C00P H00Q 108.9 . . ?
C00R C00P H00P 110.9 . . ?
C00R C00P H00Q 110.9 . . ?
C00I C00Q H00R 118.9 . . ?
C00I C00Q C00Y 122.2(17) . . ?
C00Y C00Q H00R 118.9 . . ?
O004 C00R C00P 111.1(13) . . ?
O00C C00R O004 123.0(14) . . ?
O00C C00R C00P 125.9(14) . . ?
N00E C00S H00C 109.5 . . ?
N00E C00S H00D 109.5 . . ?
N00E C00S H00E 109.5 . . ?
H00C C00S H00D 109.5 . . ?
H00C C00S H00E 109.5 . . ?
H00D C00S H00E 109.5 . . ?
C00X C00T C00J 120.7(14) . . ?
C00X C00T C014 118.6(15) . . ?
C014 C00T C00J 120.7(14) . . ?
Br02 C00U H00U 109.5 . . ?
C00H C00U Br02 113.2(10) . . ?
C00H C00U H00U 109.5 . . ?
C00H C00U C00W 103.3(12) . . ?
C00W C00U Br02 111.9(11) . . ?
C00W C00U H00U 109.5 . . ?
N00E C00V C00K 104.7(10) . . ?
N00E C00V H00F 110.8 . . ?
N00E C00V H00G 110.8 . . ?
C00K C00V H00F 110.8 . . ?
C00K C00V H00G 110.8 . . ?
H00F C00V H00G 108.9 . . ?
O005 C00W C00I 111.3(12) . . ?
O005 C00W C00U 105.9(12) . . ?
O005 C00W H00W 108.7 . . ?
C00I C00W C00U 113.4(13) . . ?
C00I C00W H00W 108.7 . . ?
C00U C00W H00W 108.7 . . ?
C00T C00X H00X 118.7 . . ?
C010 C00X C00T 123(2) . . ?
C010 C00X H00X 118.7 . . ?
C00L C00Y C00Q 120(2) . . ?
C00L C00Y H00Y 120.2 . . ?
C00Q C00Y H00Y 120.2 . . ?
N00B C00Z H00S 109.5 . . ?
N00B C00Z H00T 109.5 . . ?
N00B C00Z H00V 109.5 . . ?
H00S C00Z H00T 109.5 . . ?
H00S C00Z H00V 109.5 . . ?
H00T C00Z H00V 109.5 . . ?
C00X C010 H010 120.5 . . ?
C017 C010 C00X 119(2) . . ?
C017 C010 H010 120.5 . . ?
N00E C011 H01A 110.7 . . ?
N00E C011 H01B 110.7 . . ?
C00F C011 N00E 105.0(11) . . ?
C00F C011 H01A 110.7 . . ?
C00F C011 H01B 110.7 . . ?
H01A C011 H01B 108.8 . . ?
O004 B012 O007 111.6(11) . . ?
O004 B012 N00B 101.3(10) . . ?
O004 B012 C00G 115.0(12) . . ?
O007 B012 N00B 100.8(10) . . ?
O007 B012 C00G 109.8(11) . . ?
C00G B012 N00B 117.3(11) . . ?
O007 C013 C00M 110.7(13) . . ?
O00D C013 O007 125.2(15) . . ?
O00D C013 C00M 124.1(16) . . ?
C00T C014 H014 120.7 . . ?
C01A C014 C00T 118.6(18) . . ?
C01A C014 H014 120.7 . . ?
O003 B015 N00E 100.6(10) . . ?
O003 B015 C016 109.6(11) . . ?
O006 B015 O003 111.4(11) . . ?
O006 B015 N00E 105.1(10) . . ?
O006 B015 C016 111.8(11) . . ?
C016 B015 N00E 117.6(11) . . ?
O009 C016 C00O 103.8(12) . . ?
O009 C016 B015 110.4(11) . . ?
O009 C016 H016 109.1 . . ?
C00O C016 B015 115.2(12) . . ?
C00O C016 H016 109.1 . . ?
B015 C016 H016 109.1 . . ?
C010 C017 H017 119.1 . . ?
C010 C017 C01A 121.7(17) . . ?
C01A C017 H017 119.1 . . ?
C00I C018 H018 119.7 . . ?
C019 C018 C00I 120.5(18) . . ?
C019 C018 H018 119.7 . . ?
C00L C019 H019 120.7 . . ?
C018 C019 C00L 118.7(19) . . ?
C018 C019 H019 120.7 . . ?
C014 C01A H01C 120.3 . . ?
C017 C01A C014 119.3(19) . . ?
C017 C01A H01C 120.3 . . ?
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 C00N 1.937(14) . ?
Br02 C00U 1.940(14) . ?
O003 C00K 1.367(16) . ?
O003 B015 1.509(17) . ?
O004 C00R 1.319(18) . ?
O004 B012 1.445(18) . ?
O005 C00G 1.472(15) . ?
O005 C00W 1.414(18) . ?
O006 C00F 1.350(18) . ?
O006 B015 1.441(16) . ?
O007 B012 1.501(17) . ?
O007 C013 1.328(18) . ?
O008 C00F 1.203(17) . ?
O009 C00J 1.408(18) . ?
O009 C016 1.460(16) . ?
O00A C00K 1.192(18) . ?
N00B C00M 1.490(18) . ?
N00B C00P 1.500(16) . ?
N00B C00Z 1.484(17) . ?
N00B B012 1.631(17) . ?
O00C C00R 1.204(19) . ?
O00D C013 1.17(2) . ?
N00E C00S 1.494(16) . ?
N00E C00V 1.491(17) . ?
N00E C011 1.524(17) . ?
N00E B015 1.603(17) . ?
C00F C011 1.503(18) . ?
C00G H00H 0.9800 . ?
C00G C00H 1.532(18) . ?
C00G B012 1.58(2) . ?
C00H H00I 0.9700 . ?
C00H H00K 0.9700 . ?
C00H C00U 1.50(2) . ?
C00I C00Q 1.34(2) . ?
C00I C00W 1.51(2) . ?
C00I C018 1.41(2) . ?
C00J H00J 0.9800 . ?
C00J C00N 1.541(19) . ?
C00J C00T 1.49(2) . ?
C00K C00V 1.496(19) . ?
C00L H00L 0.9300 . ?
C00L C00Y 1.34(3) . ?
C00L C019 1.40(3) . ?
C00M H00M 0.9700 . ?
C00M H00O 0.9700 . ?
C00M C013 1.55(2) . ?
C00N H00N 0.9800 . ?
C00N C00O 1.52(2) . ?
C00O H00A 0.9700 . ?
C00O H00B 0.9700 . ?
C00O C016 1.51(2) . ?
C00P H00P 0.9700 . ?
C00P H00Q 0.9700 . ?
C00P C00R 1.50(2) . ?
C00Q H00R 0.9300 . ?
C00Q C00Y 1.40(2) . ?
C00S H00C 0.9600 . ?
C00S H00D 0.9600 . ?
C00S H00E 0.9600 . ?
C00T C00X 1.38(2) . ?
C00T C014 1.41(2) . ?
C00U H00U 0.9800 . ?
C00U C00W 1.52(2) . ?
C00V H00F 0.9700 . ?
C00V H00G 0.9700 . ?
C00W H00W 0.9800 . ?
C00X H00X 0.9300 . ?
C00X C010 1.37(2) . ?
C00Y H00Y 0.9300 . ?
C00Z H00S 0.9600 . ?
C00Z H00T 0.9600 . ?
C00Z H00V 0.9600 . ?
C010 H010 0.9300 . ?
C010 C017 1.34(3) . ?
C011 H01A 0.9700 . ?
C011 H01B 0.9700 . ?
C014 H014 0.9300 . ?
C014 C01A 1.41(3) . ?
B015 C016 1.60(2) . ?
C016 H016 0.9800 . ?
C017 H017 0.9300 . ?
C017 C01A 1.39(3) . ?
C018 H018 0.9300 . ?
C018 C019 1.38(3) . ?
C019 H019 0.9300 . ?
C01A H01C 0.9300 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168352621
