#------------------------------------------------------------------------------
#$Date: 2024-07-05 17:58:42 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292892 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/17/1571737.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_1571737
loop_
_publ_author_name
'Giri, Indrajit'
'Chhetri, Shant'
'John P, Jesslyn'
'Mondal, Madalasa'
'Dey, Arka Bikash'
'Vijayaraghavan, Ratheesh K.'
_publ_section_title
;
 Engineered solid-state aggregates in brickwork stacks of n-type organic
 semiconductors: a way to achieve high electron mobility.
;
_journal_issue                   25
_journal_name_full               'Chemical science'
_journal_page_first              9630
_journal_page_last               9640
_journal_paper_doi               10.1039/d4sc02339k
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C30 H34 Br4 N2 O4'
_chemical_formula_sum            'C30 H34 Br4 N2 O4'
_chemical_formula_weight         806.23
_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             2023-11-27
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-01-08 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                92.556(3)
_cell_angle_beta                 99.112(4)
_cell_angle_gamma                90.114(4)
_cell_formula_units_Z            1
_cell_length_a                   5.2191(3)
_cell_length_b                   9.7042(4)
_cell_length_c                   14.6193(6)
_cell_measurement_reflns_used    5763
_cell_measurement_temperature    99.97(15)
_cell_measurement_theta_max      67.8750
_cell_measurement_theta_min      3.0300
_cell_volume                     730.32(6)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.97(15)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00   1.00   0.50    1.57    --  -40.27 108.00 169.00  160
  2  ω     21.00  79.00   0.50    1.57    --   40.27-108.00  73.00  116
  3  ω   -150.00 -82.00   0.50    6.27    --  -82.50-108.00  73.00  136
  4  ω    -83.00 -15.00   0.50    6.27    --  -82.50 108.00 169.00  136
  5  ω     29.00 108.00   0.50    6.27    --   96.35-108.00  73.00  158
  6  ω    103.00 164.00   0.50    6.27    --   96.35 108.00 169.00  122
  7  ω    -24.00  35.00   0.50    1.57    --  -40.27  12.00  30.00  118
  8  ω    -24.00  35.00   0.50    1.57    --  -40.27  12.00 -30.00  118
  9  ω   -110.00 -26.00   0.50    1.57    --  -40.27 -25.00-150.00  168
 10  ω    -31.00  30.00   0.50    1.57    --  -40.27  25.00 150.00  122
 11  ω    -28.00  67.00   0.50    1.57    --   40.27 -77.00-180.00  190
 12  ω    -35.00  24.00   0.50    1.57    --   40.27 -12.00 -60.00  118
 13  ω     25.00 107.00   0.50    1.57    --   40.27  38.00 -30.00  164
 14  ω   -150.00 -58.00   0.50    6.27    --  -82.50 -68.00 -90.00  184
 15  ω    -84.00 -18.00   0.50    6.27    --  -82.50 117.00  60.00  132
 16  ω   -156.00 -83.00   0.50    6.27    --  -82.50 -96.00-180.00  146
 17  ω    -47.00 -15.00   0.50    6.27    --  -82.50  42.00-150.00   64
 18  ω   -153.00 -68.00   0.50    6.27    --  -82.50 -25.00-150.00  170
 19  ω    -47.00 -15.00   0.50    6.27    --  -82.50  42.00  60.00   64
 20  ω     23.00 106.00   0.50    6.27    --   96.35 -96.00 -60.00  166
 21  ω     30.00  57.00   0.50    6.27    --   96.35 -50.00 -30.00   54
 22  ω     30.00  57.00   0.50    6.27    --   96.35 -50.00 120.00   54
 23  ω     80.00 164.00   0.50    6.27    --   96.35  42.00 150.00  168
 24  ω     28.00 105.00   0.50    6.27    --   96.35 -77.00 -60.00  154
 25  ω     33.00 110.00   0.50    6.27    --   96.35-117.00-150.00  154
 26  ω     99.00 160.00   0.50    6.27    --   96.35 117.00  30.00  122
 27  ω     28.00  68.00   0.50    6.27    --   96.35 -59.00  60.00   80
 28  ω     33.00 110.00   0.50    6.27    --   96.35-117.00-180.00  154
 29  ω     30.00  57.00   0.50    6.27    --   96.35 -50.00 150.00   54
 30  ω     23.00 106.00   0.50    6.27    --   96.35 -96.00-120.00  166
 31  ω     28.00  68.00   0.50    6.27    --   96.35 -59.00 -60.00   80
 32  ω     29.00  83.00   0.50    6.27    --   96.35 -68.00  90.00  108
 33  ω     83.00 164.00   0.50    6.27    --   96.35  33.00-120.00  162
 34  ω     83.00 164.00   0.50    6.27    --   96.35  33.00   0.00  162
 35  ω     28.00 105.00   0.50    6.27    --   96.35 -77.00 150.00  154
 36  ω     30.00  57.00   0.50    6.27    --   96.35 -50.00  30.00   54
 37  ω     99.00 160.00   0.50    6.27    --   96.35 117.00 -90.00  122
 38  ω     30.00  57.00   0.50    6.27    --   96.35 -50.00-150.00   54
 39  ω     75.00 165.00   0.50    6.27    --   96.35  59.00  90.00  180
 40  ω   -109.00 -13.00   0.50    1.57    --  -40.27 -77.00-120.00  192
 41  ω    -31.00  30.00   0.50    1.57    --  -40.27  25.00 -60.00  122
 42  ω   -109.00 -13.00   0.50    1.57    --  -40.27 -77.00 150.00  192
 43  ω   -107.00 -21.00   0.50    1.57    --  -40.27 -50.00 150.00  172
 44  ω   -109.00 -13.00   0.50    1.57    --  -40.27 -77.00   0.00  192
 45  ω   -109.00 -13.00   0.50    1.57    --  -40.27 -77.00  90.00  192
 46  ω   -107.00 -21.00   0.50    1.57    --  -40.27 -50.00  30.00  172
 47  ω   -109.00 -13.00   0.50    1.57    --  -40.27 -77.00  30.00  192
 48  ω     13.00 109.00   0.50    1.57    --   40.27  77.00 -30.00  192
 49  ω     13.00 109.00   0.50    1.57    --   40.27  77.00-120.00  192
 50  ω   -151.00 -92.00   0.50    6.27    --  -82.50 -77.00-180.00  118
 51  ω   -151.00 -55.00   0.50    6.27    --  -82.50 -77.00 -30.00  192
 52  ω   -151.00 -55.00   0.50    6.27    --  -82.50 -77.00  30.00  192
 53  ω   -151.00 -55.00   0.50    6.27    --  -82.50 -77.00-150.00  192
 54  ω   -151.00 -55.00   0.50    6.27    --  -82.50 -77.00 120.00  192
 55  ω     72.00 164.00   0.50    6.27    --   96.35  68.00  60.00  184
 56  ω     72.00 164.00   0.50    6.27    --   96.35  68.00-180.00  184
 57  ω     75.00 165.00   0.50    6.27    --   96.35  59.00 -60.00  180
 58  ω     75.00 165.00   0.50    6.27    --   96.35  59.00  30.00  180
 59  ω     72.00 164.00   0.50    6.27    --   96.35  68.00 -90.00  184
 60  ω     70.00 165.00   0.50    6.27    --   96.35  77.00 150.00  190
 61  ω     70.00 165.00   0.50    6.27    --   96.35  77.00-120.00  190
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0125055000
_diffrn_orient_matrix_UB_12      -0.1468909000
_diffrn_orient_matrix_UB_13      -0.0435050000
_diffrn_orient_matrix_UB_21      -0.0071570000
_diffrn_orient_matrix_UB_22      -0.0603312000
_diffrn_orient_matrix_UB_23      0.0952747000
_diffrn_orient_matrix_UB_31      -0.2986173000
_diffrn_orient_matrix_UB_32      -0.0061649000
_diffrn_orient_matrix_UB_33      -0.0210709000
_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  0.0318
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11478
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.966
_diffrn_reflns_theta_min         3.065
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.049
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_description       plate
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.713
_refine_diff_density_min         -1.490
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.454
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2618
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.457
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0953
_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          0.2924
_refine_ls_wR_factor_ref         0.3137
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2216
_reflns_number_total             2618
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc02339k2.cif
_cod_data_source_block           test3
_cod_depositor_comments
'Adding full bibliography for 1571735--1571737.cif.'
_cod_database_code               1571737
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C30 H34 N4 O2 Br4'
_chemical_oxdiff_usercomment     100K
_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   0.539
_shelx_estimated_absorpt_t_min   0.333
_olex2_refinement_description
;
1. Rigid bond restraints
 C00A, Br02
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
2. Others
 Sof(H00K)=Sof(H00L)=Sof(H00M)=Sof(C0)=1-FVAR(1)
 Sof(H00H)=Sof(H00I)=Sof(H00J)=Sof(C1)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C00G(H00G)
3.b Secondary CH2 refined with riding coordinates:
 C00D(H00A,H00B), C00E(H00C,H00D), C00F(H00E,H00F), C00I(H00N,H00O), C0(H0A,H0B)
3.c Idealised Me refined as rotating group:
 C00H(H00K,H00L,H00M), C00H(H00H,H00I,H00J), C00J(H00P,H00Q,H00R)
;
_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 1.429
_oxdiff_exptl_absorpt_empirical_full_min 0.730
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
Br01 Br 0.00535(17) -0.33202(9) 0.56841(5) 0.0649(5) Uani 1 1 d . . . . .
Br02 Br -0.0238(2) -0.07413(14) 0.69890(8) 0.0871(5) Uani 1 1 d . U . . .
N003 N 0.4449(13) 0.2947(6) 0.6461(4) 0.0539(15) Uani 1 1 d . . . . .
O004 O 0.1167(14) 0.1940(9) 0.7031(6) 0.094(3) Uani 1 1 d . . . . .
C005 C 0.5121(13) -0.0599(7) 0.4729(4) 0.0419(13) Uani 1 1 d . . . . .
O006 O 0.747(2) 0.4047(8) 0.5848(6) 0.116(3) Uani 1 1 d . . . . .
C007 C 0.3160(12) 0.0594(7) 0.5959(4) 0.0437(14) Uani 1 1 d . . . . .
C008 C 0.2049(13) -0.1790(6) 0.5492(4) 0.0458(14) Uani 1 1 d . . . . .
C009 C 0.3628(13) -0.1803(6) 0.4813(4) 0.0437(14) Uani 1 1 d . . . . .
C00A C 0.1851(13) -0.0605(7) 0.6060(4) 0.0461(14) Uani 1 1 d . U . . .
C00B C 0.6199(17) 0.3009(8) 0.5826(5) 0.0583(18) Uani 1 1 d . . . . .
C00C C 0.2885(15) 0.1865(8) 0.6510(5) 0.0567(18) Uani 1 1 d . . . . .
C00D C 0.4232(16) 0.4226(8) 0.7055(6) 0.0613(19) Uani 1 1 d . . . . .
H00A H 0.245433 0.427723 0.720992 0.074 Uiso 1 1 calc R U . . .
H00B H 0.450819 0.504196 0.669825 0.074 Uiso 1 1 calc R U . . .
C00E C 0.594(2) 0.6887(10) 0.8271(7) 0.078(3) Uani 1 1 d . . . . .
H00C H 0.497143 0.698589 0.763818 0.094 Uiso 1 1 calc R U . . .
H00D H 0.781063 0.701187 0.824482 0.094 Uiso 1 1 calc R U . . .
C00F C 0.506(2) 0.8028(11) 0.8940(7) 0.083(3) Uani 1 1 d . . . . .
H00E H 0.313920 0.804111 0.886061 0.100 Uiso 1 1 calc R U . . .
H00F H 0.572036 0.781258 0.958994 0.100 Uiso 1 1 calc R U . . .
C00G C 0.615(3) 0.4272(11) 0.7938(7) 0.102(4) Uani 1 1 d . . . . .
H00G H 0.785923 0.451327 0.775343 0.122 Uiso 1 1 calc R U . A 2
C00H C 0.8958(19) 0.3089(13) 0.9227(6) 0.081(3) Uani 1 1 d . . . . .
H00K H 1.052940 0.323941 0.895449 0.121 Uiso 0.69(3) 1 calc R U P B 2
H00L H 0.913074 0.223816 0.956716 0.121 Uiso 0.69(3) 1 calc R U P B 2
H00M H 0.871818 0.386974 0.965246 0.121 Uiso 0.69(3) 1 calc R U P B 2
H00H H 1.083241 0.294774 0.927546 0.121 Uiso 0.31(3) 1 calc R U P B 1
H00I H 0.808575 0.219882 0.924998 0.121 Uiso 0.31(3) 1 calc R U P B 1
H00J H 0.860658 0.370111 0.974283 0.121 Uiso 0.31(3) 1 calc R U P B 1
C00I C 0.550(3) 0.5510(11) 0.8572(7) 0.096(4) Uani 1 1 d . . . . .
H00N H 0.364600 0.543013 0.864004 0.115 Uiso 1 1 calc R U . . .
H00O H 0.653268 0.541980 0.919529 0.115 Uiso 1 1 calc R U . . .
C00J C 0.608(3) 0.9461(13) 0.8740(10) 0.108(4) Uani 1 1 d . . . . .
H00P H 0.557691 0.963330 0.808034 0.161 Uiso 1 1 calc R U . . .
H00Q H 0.798043 0.948541 0.889696 0.161 Uiso 1 1 calc R U . . .
H00R H 0.534504 1.017300 0.911423 0.161 Uiso 1 1 calc R U . . .
C0 C 0.662(2) 0.2964(13) 0.8460(8) 0.059(4) Uani 0.69(3) 1 d . . P B 2
H0A H 0.690198 0.219412 0.801978 0.071 Uiso 1 1 calc R U . B 2
H0B H 0.506253 0.274174 0.873322 0.071 Uiso 1 1 calc R U . B 2
C1 C 0.782(7) 0.382(3) 0.8197(17) 0.063(10) Uani 0.31(3) 1 d . . P B 1
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'
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
0 0 -1 0.0031
0 0 1 0.0411
0 -2 -1 0.0345
0 2 1 0.0345
1 0 0 0.1068
-1 0 -2 0.0612
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
C00B N003 C00D 116.2(7) . . ?
C00C N003 C00B 123.8(6) . . ?
C00C N003 C00D 119.8(6) . . ?
C005 C005 C007 119.2(8) 2_656 2_656 ?
C005 C005 C009 121.1(8) 2_656 . ?
C009 C005 C007 119.6(6) . 2_656 ?
C005 C007 C00C 118.6(6) 2_656 . ?
C00A C007 C005 118.4(6) . 2_656 ?
C00A C007 C00C 122.9(6) . . ?
C009 C008 Br01 122.2(5) . . ?
C009 C008 C00A 121.0(6) . . ?
C00A C008 Br01 116.8(5) . . ?
C005 C009 C00B 119.1(6) . 2_656 ?
C008 C009 C005 118.3(6) . . ?
C008 C009 C00B 122.6(6) . 2_656 ?
C007 C00A Br02 121.3(5) . . ?
C007 C00A C008 121.8(6) . . ?
C008 C00A Br02 116.9(5) . . ?
N003 C00B C009 118.3(7) . 2_656 ?
O006 C00B N003 117.0(7) . . ?
O006 C00B C009 124.6(8) . 2_656 ?
N003 C00C C007 120.0(7) . . ?
O004 C00C N003 120.2(7) . . ?
O004 C00C C007 119.8(7) . . ?
N003 C00D H00A 109.0 . . ?
N003 C00D H00B 109.0 . . ?
N003 C00D C00G 112.8(7) . . ?
H00A C00D H00B 107.8 . . ?
C00G C00D H00A 109.0 . . ?
C00G C00D H00B 109.0 . . ?
H00C C00E H00D 108.0 . . ?
C00F C00E H00C 109.3 . . ?
C00F C00E H00D 109.3 . . ?
C00I C00E H00C 109.3 . . ?
C00I C00E H00D 109.3 . . ?
C00I C00E C00F 111.6(9) . . ?
C00E C00F H00E 109.5 . . ?
C00E C00F H00F 109.5 . . ?
H00E C00F H00F 108.1 . . ?
C00J C00F C00E 110.8(9) . . ?
C00J C00F H00E 109.5 . . ?
C00J C00F H00F 109.5 . . ?
C00D C00G H00G 105.5 . . ?
C00D C00G C00I 108.8(10) . . ?
C00D C00G C0 118.3(10) . . ?
C00I C00G H00G 105.5 . . ?
C0 C00G H00G 105.5 . . ?
C0 C00G C00I 112.1(9) . . ?
C1 C00G C00D 138.6(15) . . ?
C1 C00G C00I 112.0(16) . . ?
H00K C00H H00L 109.5 . . ?
H00K C00H H00M 109.5 . . ?
H00L C00H H00M 109.5 . . ?
H00H C00H H00I 109.5 . . ?
H00H C00H H00J 109.5 . . ?
H00I C00H H00J 109.5 . . ?
C0 C00H H00K 109.5 . . ?
C0 C00H H00L 109.5 . . ?
C0 C00H H00M 109.5 . . ?
C1 C00H H00H 109.5 . . ?
C1 C00H H00I 109.5 . . ?
C1 C00H H00J 109.5 . . ?
C00E C00I C00G 117.0(10) . . ?
C00E C00I H00N 108.1 . . ?
C00E C00I H00O 108.1 . . ?
C00G C00I H00N 108.1 . . ?
C00G C00I H00O 108.1 . . ?
H00N C00I H00O 107.3 . . ?
C00F C00J H00P 109.5 . . ?
C00F C00J H00Q 109.5 . . ?
C00F C00J H00R 109.5 . . ?
H00P C00J H00Q 109.5 . . ?
H00P C00J H00R 109.5 . . ?
H00Q C00J H00R 109.5 . . ?
C00G C0 C00H 112.3(11) . . ?
C00G C0 H0A 109.1 . . ?
C00G C0 H0B 109.1 . . ?
C00H C0 H0A 109.1 . . ?
C00H C0 H0B 109.1 . . ?
H0A C0 H0B 107.9 . . ?
C00G C1 C00H 134(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 C008 1.869(6) . ?
Br02 C00A 1.880(7) . ?
N003 C00B 1.405(10) . ?
N003 C00C 1.340(11) . ?
N003 C00D 1.497(8) . ?
O004 C00C 1.265(10) . ?
C005 C005 1.395(12) 2_656 ?
C005 C007 1.450(10) 2_656 ?
C005 C009 1.424(10) . ?
O006 C00B 1.200(12) . ?
C007 C00A 1.373(10) . ?
C007 C00C 1.463(9) . ?
C008 C009 1.386(10) . ?
C008 C00A 1.402(10) . ?
C009 C00B 1.476(9) 2_656 ?
C00D H00A 0.9900 . ?
C00D H00B 0.9900 . ?
C00D C00G 1.504(14) . ?
C00E H00C 0.9900 . ?
C00E H00D 0.9900 . ?
C00E C00F 1.563(11) . ?
C00E C00I 1.455(16) . ?
C00F H00E 0.9900 . ?
C00F H00F 0.9900 . ?
C00F C00J 1.546(18) . ?
C00G H00G 1.0000 . ?
C00G C00I 1.557(11) . ?
C00G C0 1.510(18) . ?
C00G C1 1.00(3) . ?
C00H H00K 0.9800 . ?
C00H H00L 0.9800 . ?
C00H H00M 0.9800 . ?
C00H H00H 0.9800 . ?
C00H H00I 0.9800 . ?
C00H H00J 0.9800 . ?
C00H C0 1.520(14) . ?
C00H C1 1.71(3) . ?
C00I H00N 0.9900 . ?
C00I H00O 0.9900 . ?
C00J H00P 0.9800 . ?
C00J H00Q 0.9800 . ?
C00J H00R 0.9800 . ?
C0 H0A 0.9900 . ?
C0 H0B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br01 C008 C009 C005 -178.7(5) . . . . ?
Br01 C008 C009 C00B 1.7(10) . . . 2_656 ?
Br01 C008 C00A Br02 3.5(7) . . . . ?
Br01 C008 C00A C007 -177.8(5) . . . . ?
N003 C00D C00G C00I -171.2(10) . . . . ?
N003 C00D C00G C0 -41.7(15) . . . . ?
N003 C00D C00G C1 18(4) . . . . ?
C005 C005 C009 C008 -4.3(11) 2_656 . . . ?
C005 C005 C009 C00B 175.3(8) 2_656 . . 2_656 ?
C005 C007 C00A Br02 175.8(4) 2_656 . . . ?
C005 C007 C00A C008 -2.9(10) 2_656 . . . ?
C005 C007 C00C N003 -8.7(10) 2_656 . . . ?
C005 C007 C00C O004 171.3(7) 2_656 . . . ?
C007 C005 C009 C008 178.5(6) 2_656 . . . ?
C007 C005 C009 C00B -1.9(9) 2_656 . . 2_656 ?
C009 C008 C00A Br02 -177.4(5) . . . . ?
C009 C008 C00A C007 1.3(10) . . . . ?
C00A C007 C00C N003 171.7(7) . . . . ?
C00A C007 C00C O004 -8.3(11) . . . . ?
C00A C008 C009 C005 2.3(10) . . . . ?
C00A C008 C009 C00B -177.3(6) . . . 2_656 ?
C00B N003 C00C O004 -172.5(8) . . . . ?
C00B N003 C00C C007 7.5(11) . . . . ?
C00B N003 C00D C00G -88.7(11) . . . . ?
C00C N003 C00B O006 179.0(9) . . . . ?
C00C N003 C00B C009 -1.4(12) . . . 2_656 ?
C00C N003 C00D C00G 96.0(10) . . . . ?
C00C C007 C00A Br02 -4.6(9) . . . . ?
C00C C007 C00A C008 176.7(6) . . . . ?
C00D N003 C00B O006 3.9(13) . . . . ?
C00D N003 C00B C009 -176.5(6) . . . 2_656 ?
C00D N003 C00C O004 2.5(11) . . . . ?
C00D N003 C00C C007 -177.5(6) . . . . ?
C00D C00G C00I C00E -69.2(16) . . . . ?
C00D C00G C0 C00H 169.0(10) . . . . ?
C00D C00G C1 C00H -133(2) . . . . ?
C00F C00E C00I C00G 176.8(11) . . . . ?
C00I C00E C00F C00J 167.4(11) . . . . ?
C00I C00G C0 C00H -63.0(15) . . . . ?
C00I C00G C1 C00H 57(4) . . . . ?
C0 C00G C00I C00E 158.0(12) . . . . ?
C1 C00G C00I C00E 104(2) . . . . ?
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
-0.0000 0.0004 -1.0002 0.0435 -0.0953 0.0211
0.0000 -0.0004 1.0002 -0.0435 0.0953 -0.0211
-0.0010 -2.0015 -0.9984 0.3374 0.0256 0.0337
0.0010 2.0015 0.9984 -0.3374 -0.0256 -0.0337
1.0006 0.0020 0.0019 0.0121 -0.0071 -0.2988
-1.0006 -0.0011 -2.0023 0.0748 -0.1835 0.3410
