#------------------------------------------------------------------------------
#$Date: 2020-11-06 15:14:57 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258981 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/77/7157716.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_7157716
loop_
_publ_author_name
'Moneva Lorente, Pau'
'Wallabregue, Antoine'
'Zinna, Francesco'
'Besnard, Céline'
'Di Bari, Lorenzo'
'Lacour, Jérôme'
_publ_section_title
;
 Synthesis and properties of chiral fluorescent helicene-BODIPY
 conjugates.
;
_journal_issue                   38
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              7677
_journal_page_last               7684
_journal_paper_doi               10.1039/d0ob01809k
_journal_volume                  18
_journal_year                    2020
_chemical_formula_moiety         'C32 H26 B F5 N3 O2, B F4'
_chemical_formula_sum            'C32 H26 B2 F9 N3 O2'
_chemical_formula_weight         677.18
_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             2018-02-20
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2020-08-19 deposited with the CCDC.	2020-09-15 downloaded from the CCDC.
;
_cell_angle_alpha                92.741(3)
_cell_angle_beta                 106.371(3)
_cell_angle_gamma                107.992(3)
_cell_formula_units_Z            2
_cell_length_a                   11.2245(5)
_cell_length_b                   13.0227(5)
_cell_length_c                   13.7251(5)
_cell_measurement_reflns_used    8420
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      72.6820
_cell_measurement_theta_min      3.5710
_cell_volume                     1810.67(14)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4679
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00 -79.00   1.00    4.50    --  -38.94 -99.00 120.00   31
  2  ω   -122.00 -86.00   1.00    4.50    --  -38.94 -99.00  90.00   36
  3  ω   -123.00 -85.00   1.00    4.50    --  -38.94 -99.00  30.00   38
  4  ω   -116.00 -79.00   1.00    4.50    --  -38.94 -99.00 -30.00   37
  5  ω   -123.00 -81.00   1.00    4.50    --  -38.94 -99.00-120.00   42
  6  ω   -120.00 -79.00   1.00    4.50    --  -38.94 -99.00-180.00   41
  7  ω   -124.00 -94.00   1.00    4.50    --  -38.94 -99.00 -60.00   30
  8  ω     32.00  89.00   1.00   20.00    --  110.40 -61.00 -90.00   57
  9  ω     74.00  99.00   1.00   20.00    --  110.40 -94.00 -90.00   25
 10  ω     54.00 114.00   1.00   20.00    --  110.40-111.00-120.00   60
 11  ω     57.00 127.00   1.00   20.00    --  110.40 -77.00   0.00   70
 12  ω     63.00 106.00   1.00   20.00    --  110.40 -94.00 120.00   43
 13  ω     37.00 137.00   1.00   20.00    --  110.40 -30.00 -30.00  100
 14  ω     32.00 140.00   1.00   20.00    --  110.40 -45.00  90.00  108
 15  ω     29.00 112.00   1.00   20.00    --  110.40-111.00  30.00   83
 16  ω     26.00  70.00   1.00   20.00    --  110.40 -94.00 -90.00   44
 17  ω     28.00 178.00   1.00   20.00    --  110.40 -15.00-180.00  150
 18  ω     75.00 101.00   1.00    4.50    --   38.94-178.00-150.00   26
 19  ω     65.00 132.00   1.00    4.50    --   38.94 178.00 120.00   67
 20  ω     57.00  93.00   1.00    4.50    --   38.94 178.00  30.00   36
 21  ω     64.00 125.00   1.00    4.50    --   38.94 178.00 -30.00   61
 22  ω     61.00 112.00   1.00    4.50    --   38.94 178.00-120.00   51
 23  ω     57.00  83.00   1.00   20.00    --  110.40 178.00 120.00   26
 24  ω    -34.00  -8.00   1.00    4.50    --  -38.94 -57.00 120.00   26
 25  ω    -63.00 -13.00   1.00    4.50    --  -38.94 -38.00   0.00   50
 26  ω    -99.00 -48.00   1.00    4.50    --  -38.94 -57.00 -60.00   51
 27  ω    -86.00 -43.00   1.00    4.50    --  -38.94 -57.00 120.00   43
 28  ω    -45.00  -9.00   1.00    4.50    --  -38.94 -57.00 -60.00   36
 29  ω     -3.00  24.00   1.00    4.50    --   40.00  94.00-152.34   27
 30  ω      3.00  31.00   1.00    4.50    --   44.00  90.00  28.03   28
 31  ω      9.00  34.00   1.00    4.50    --   48.00  86.00 108.10   25
 32  ω     19.00  44.00   1.00    4.50    --   56.00  80.00-128.67   25
 33  ω     19.00  44.00   1.00    4.50    --   56.00  81.00-172.68   25
 34  ω     19.00  44.00   1.00    4.50    --   56.00  82.00 -77.56   25
 35  ω     19.00  46.00   1.00    4.50    --   56.00  81.00 141.61   27
 36  ω     19.00  44.00   1.00    4.50    --   56.00  82.00  12.96   25
 37  ω     29.00  80.00   1.00    4.50    --   64.00  75.00-143.72   51
 38  ω     28.00  71.00   1.00    4.50    --   64.00  76.00 -88.78   43
 39  ω     29.00  71.00   1.00    4.50    --   64.00  77.00  13.45   42
 40  ω     29.00  54.00   1.00    4.50    --   64.00  75.00  72.77   25
 41  ω     33.00  71.00   1.00    4.50    --   68.00  75.00 163.99   38
 42  ω     37.00  62.00   1.00    4.50    --   72.00  77.00 -31.64   25
 43  ω     36.00  82.00   1.00    4.50    --   72.00  76.00 103.47   46
 44  ω     41.00  46.00   1.00   20.00    --   76.00  66.00  52.13    5
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0280183000
_diffrn_orient_matrix_UB_12      -0.1033077000
_diffrn_orient_matrix_UB_13      0.0346548000
_diffrn_orient_matrix_UB_21      0.1466846000
_diffrn_orient_matrix_UB_22      0.0547660000
_diffrn_orient_matrix_UB_23      0.0102895000
_diffrn_orient_matrix_UB_31      0.0277895000
_diffrn_orient_matrix_UB_32      0.0463063000
_diffrn_orient_matrix_UB_33      0.1126272000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17797
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.657
_diffrn_reflns_theta_min         3.393
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.948
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.488
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_description       plate
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.014
_platon_squeeze_details
;
One hole representing about  22 percent of the volume of the unit-cell was located containing 129 electrons, which could correspond to about 3 dichloromethane molecules. The solvent molecules were not added to the formula.

;
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         7062
_refine_ls_number_restraints     172
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0516
_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)+(0.0878P)²+0.5896P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1506
_refine_ls_wR_factor_ref         0.1593
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5834
_reflns_number_total             7062
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ob01809k2.cif
_cod_data_source_block           pml294_2_sq
_cod_depositor_comments          'Adding full bibliography for 7157716.cif.'
_cod_original_cell_volume        1810.66(12)
_cod_database_code               7157716
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'C32.6666 H26 B2 F9 N3 O2 Cl3 H3'
_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   0.987
_shelx_estimated_absorpt_t_min   0.777
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.29
_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
 F7A-B2 \\sim F7B-B2 \\sim F6A-B2 \\sim F8B-B2 \\sim F9B-B2 \\sim F8A-B2 \\sim
F9A-B2 \\sim F6B-B2
 with sigma of 0.02
 F7A-F6A \\sim F7A-F9A \\sim F7A-F8A \\sim F6A-F8A \\sim F6A-F9A \\sim F8A-F9A
 with sigma of 0.02
 F7B-F6B \\sim F7B-F8B \\sim F7B-F9B \\sim F6B-F8B \\sim F6B-F9B \\sim F8B-F9B
 with sigma of 0.02
 F3B-C37 \\sim F4A-C37 \\sim F3A-C37 \\sim F5B-C37 \\sim F5A-C37 \\sim F4B-C37
 with sigma of 0.02
 F4A-F5A \\sim F5A-F3A \\sim F3A-F4A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F8A) = Uanis(F8B)
Uanis(F3B) = Uanis(F4A)
4. Rigid body (RIGU) restrains
 F6A, F7A, F8A, F9A, B2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F6B, F7B, F8B, F9B, B2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F3A, F4A, F5A, C37
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F3B, F4B, F5B, C37
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(F6B)=Sof(F7B)=Sof(F8B)=Sof(F9B)=1-FVAR(1)
 Sof(F6A)=Sof(F7A)=Sof(F8A)=Sof(F9A)=FVAR(1)
 Sof(F3A)=Sof(F4A)=Sof(F5A)=1-FVAR(2)
 Sof(F3B)=Sof(F4B)=Sof(F5B)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B)
6.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C16(H16), C17(H17), C18(H18), C27(H27), C28(H28),
 C29(H29), C32(H32), C33(H33), C35(H35), C36(H36)
6.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C21(H21A,H21B,H21C), C26(H26A,H26B,H26C)
;
_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 1.341
_oxdiff_exptl_absorpt_empirical_full_min 0.787
_platon_squeeze_void_probe_radius 1.20
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
F1 F 0.34283(16) 0.63276(11) 0.90061(10) 0.0707(4) Uani 1 1 d . . . . .
F2 F 0.54774(16) 0.62159(11) 0.92375(10) 0.0707(4) Uani 1 1 d . . . . .
F3A F 0.815(2) 1.0266(14) 1.2788(13) 0.118(8) Uani 0.128(5) 1 d D U P A 3
F3B F 0.7099(2) 1.0806(2) 1.27083(18) 0.0839(7) Uani 0.872(5) 1 d D U P A 4
F4A F 0.7187(15) 1.1320(15) 1.2348(13) 0.0839(7) Uani 0.128(5) 1 d D U P A 3
F4B F 0.8834(3) 1.0594(3) 1.2585(3) 0.1160(13) Uani 0.872(5) 1 d D U P A 4
F5A F 0.8907(13) 1.1471(16) 1.2052(11) 0.086(5) Uani 0.128(5) 1 d D U P A 3
F5B F 0.8134(6) 1.17885(18) 1.1846(2) 0.1362(16) Uani 0.872(5) 1 d D U P A 4
O20 O 0.34072(13) 0.22113(10) 0.57414(10) 0.0443(3) Uani 1 1 d . . . . .
O25 O 0.09813(14) 0.22151(11) 0.56933(11) 0.0502(3) Uani 1 1 d . . . . .
N1 N 0.38999(15) 0.56742(12) 0.75403(11) 0.0370(3) Uani 1 1 d . . . . .
N2 N 0.49739(16) 0.76682(13) 0.84325(12) 0.0418(3) Uani 1 1 d . . . . .
N10 N 0.27876(15) 0.50457(13) 0.38543(11) 0.0401(3) Uani 1 1 d . . . . .
C3 C 0.38472(16) 0.60678(14) 0.66366(13) 0.0350(3) Uani 1 1 d . . . . .
C4 C 0.42993(18) 0.72042(15) 0.66161(14) 0.0392(4) Uani 1 1 d . . . . .
C5 C 0.48706(19) 0.79583(15) 0.75267(14) 0.0417(4) Uani 1 1 d . . . . .
H5 H 0.519540 0.871325 0.747797 0.050 Uiso 1 1 calc R . . . .
C6 C 0.41933(19) 0.75878(16) 0.56624(14) 0.0426(4) Uani 1 1 d . . . . .
H6 H 0.446848 0.835323 0.565300 0.051 Uiso 1 1 calc R . . . .
C7 C 0.37119(19) 0.69043(16) 0.47541(14) 0.0427(4) Uani 1 1 d . . . . .
H7 H 0.364658 0.719410 0.412648 0.051 Uiso 1 1 calc R . . . .
C8 C 0.33101(17) 0.57629(15) 0.47489(13) 0.0373(4) Uani 1 1 d . . . . .
C9 C 0.33724(16) 0.53379(14) 0.56944(13) 0.0349(3) Uani 1 1 d . . . . .
C11 C 0.2534(2) 0.54735(17) 0.28602(14) 0.0446(4) Uani 1 1 d . . . . .
H11A H 0.230977 0.614348 0.294340 0.054 Uiso 1 1 calc R . . . .
H11B H 0.177146 0.492512 0.234123 0.054 Uiso 1 1 calc R . . . .
C12 C 0.3732(2) 0.57319(19) 0.24860(16) 0.0515(5) Uani 1 1 d . . . . .
H12A H 0.397169 0.506689 0.242055 0.062 Uiso 1 1 calc R . . . .
H12B H 0.448881 0.629548 0.299571 0.062 Uiso 1 1 calc R . . . .
C13 C 0.3455(3) 0.6142(3) 0.1450(2) 0.0780(8) Uani 1 1 d . . . . .
H13A H 0.270832 0.558310 0.094497 0.117 Uiso 1 1 calc GR . . . .
H13B H 0.423627 0.629411 0.122191 0.117 Uiso 1 1 calc GR . . . .
H13C H 0.324216 0.681165 0.151935 0.117 Uiso 1 1 calc GR . . . .
C14 C 0.26097(17) 0.39432(15) 0.38523(14) 0.0390(4) Uani 1 1 d . . . . .
C15 C 0.27875(17) 0.35218(15) 0.47953(13) 0.0383(4) Uani 1 1 d . . . . .
C16 C 0.2251(2) 0.32372(18) 0.29313(15) 0.0474(4) Uani 1 1 d . . . . .
H16 H 0.207522 0.349965 0.229024 0.057 Uiso 1 1 calc R . . . .
C17 C 0.2157(2) 0.21644(18) 0.29693(16) 0.0517(5) Uani 1 1 d . . . . .
H17 H 0.183447 0.167685 0.234353 0.062 Uiso 1 1 calc R . . . .
C18 C 0.2519(2) 0.17615(17) 0.38960(16) 0.0484(4) Uani 1 1 d . . . . .
H18 H 0.251573 0.103120 0.389927 0.058 Uiso 1 1 calc R . . . .
C19 C 0.28802(18) 0.24473(16) 0.48005(14) 0.0418(4) Uani 1 1 d . . . . .
C21 C 0.3450(2) 0.11307(17) 0.58222(17) 0.0550(5) Uani 1 1 d . . . . .
H21A H 0.397841 0.097348 0.541318 0.082 Uiso 1 1 calc GR . . . .
H21B H 0.255237 0.060324 0.556616 0.082 Uiso 1 1 calc GR . . . .
H21C H 0.384890 0.107546 0.654262 0.082 Uiso 1 1 calc GR . . . .
C22 C 0.29393(16) 0.42022(15) 0.57029(13) 0.0356(4) Uani 1 1 d . . . . .
C23 C 0.26815(18) 0.38289(15) 0.66135(14) 0.0388(4) Uani 1 1 d . . . . .
C24 C 0.17857(19) 0.27735(16) 0.66305(15) 0.0449(4) Uani 1 1 d . . . . .
C26 C -0.0104(3) 0.1271(2) 0.5667(2) 0.0695(7) Uani 1 1 d . . . . .
H26A H -0.064210 0.097806 0.495221 0.104 Uiso 1 1 calc GR . . . .
H26B H -0.064227 0.147164 0.604259 0.104 Uiso 1 1 calc GR . . . .
H26C H 0.022960 0.071611 0.598733 0.104 Uiso 1 1 calc GR . . . .
C27 C 0.1728(2) 0.24152(18) 0.75419(17) 0.0560(5) Uani 1 1 d . . . . .
H27 H 0.114500 0.171238 0.755160 0.067 Uiso 1 1 calc R . . . .
C28 C 0.2544(3) 0.31008(19) 0.84617(17) 0.0579(5) Uani 1 1 d . . . . .
H28 H 0.258555 0.282094 0.909257 0.069 Uiso 1 1 calc R . . . .
C29 C 0.3277(2) 0.41557(17) 0.84783(15) 0.0489(5) Uani 1 1 d . . . . .
H29 H 0.377373 0.461675 0.911459 0.059 Uiso 1 1 calc R . . . .
C30 C 0.32970(18) 0.45608(15) 0.75455(14) 0.0393(4) Uani 1 1 d . . . . .
C31 C 0.5656(2) 0.84754(15) 0.93388(14) 0.0438(4) Uani 1 1 d . . . . .
C32 C 0.6862(2) 0.92359(19) 0.94188(17) 0.0567(5) Uani 1 1 d . . . . .
H32 H 0.722517 0.924385 0.887115 0.068 Uiso 1 1 calc R . . . .
C33 C 0.7537(2) 0.99864(19) 1.03018(19) 0.0610(6) Uani 1 1 d . . . . .
H33 H 0.836971 1.050959 1.036188 0.073 Uiso 1 1 calc R . . . .
C34 C 0.7008(2) 0.99807(17) 1.10981(16) 0.0526(5) Uani 1 1 d . . . . .
C35 C 0.5782(2) 0.92400(17) 1.10039(16) 0.0531(5) Uani 1 1 d . . . . .
H35 H 0.540740 0.924964 1.154299 0.064 Uiso 1 1 calc R . . . .
C36 C 0.5103(2) 0.84858(17) 1.01258(16) 0.0497(5) Uani 1 1 d . . . . .
H36 H 0.425995 0.797537 1.005898 0.060 Uiso 1 1 calc R . . . .
C37 C 0.7785(3) 1.07869(19) 1.20510(19) 0.0636(6) Uani 1 1 d D U . . .
B1 B 0.4443(3) 0.64480(19) 0.85985(17) 0.0489(5) Uani 1 1 d . . . . .
F6A F 0.7553(8) 1.2037(3) 0.7287(4) 0.130(2) Uani 0.682(9) 1 d D U P B 1
F6B F 0.7800(8) 1.1927(7) 0.7021(10) 0.086(3) Uani 0.318(9) 1 d D U P B 2
F7A F 0.8028(6) 1.0503(6) 0.7547(5) 0.0827(17) Uani 0.682(9) 1 d D U P B 1
F7B F 0.7856(13) 1.0379(10) 0.7554(7) 0.073(3) Uani 0.318(9) 1 d D U P B 2
F8A F 0.6024(5) 1.0553(6) 0.7428(5) 0.1296(19) Uani 0.682(9) 1 d D U P B 1
F8B F 0.6356(13) 1.1104(10) 0.7658(11) 0.1296(19) Uani 0.318(9) 1 d D U P B 2
F9A F 0.6695(6) 1.0686(5) 0.6032(2) 0.1076(17) Uani 0.682(9) 1 d D U P B 1
F9B F 0.6276(14) 1.0356(10) 0.6225(10) 0.173(7) Uani 0.318(9) 1 d D U P B 2
B2 B 0.7077(3) 1.0942(2) 0.7073(2) 0.0549(6) Uani 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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 1 0 0.0831
0 -1 2 0.0742
0 0 -1 0.0457
-1 0 0 0.0107
1 0 0 0.0030
0 -1 0 0.1270
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
C19 O20 C21 118.30(15) . . ?
C24 O25 C26 117.47(17) . . ?
C3 N1 C30 120.15(15) . . ?
C3 N1 B1 122.16(15) . . ?
C30 N1 B1 117.11(14) . . ?
C5 N2 C31 120.10(16) . . ?
C5 N2 B1 122.70(16) . . ?
C31 N2 B1 117.14(15) . . ?
C8 N10 C11 119.13(16) . . ?
C8 N10 C14 121.46(15) . . ?
C14 N10 C11 119.11(15) . . ?
N1 C3 C4 120.57(16) . . ?
N1 C3 C9 120.45(16) . . ?
C4 C3 C9 118.95(15) . . ?
C5 C4 C3 121.40(16) . . ?
C5 C4 C6 119.42(17) . . ?
C6 C4 C3 119.18(17) . . ?
N2 C5 C4 122.94(17) . . ?
N2 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C4 C6 H6 118.7 . . ?
C7 C6 C4 122.61(17) . . ?
C7 C6 H6 118.7 . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.76(16) . . ?
C8 C7 H7 120.1 . . ?
N10 C8 C7 121.78(16) . . ?
N10 C8 C9 118.57(16) . . ?
C7 C8 C9 119.54(16) . . ?
C8 C9 C3 119.85(16) . . ?
C22 C9 C3 119.71(15) . . ?
C22 C9 C8 120.42(16) . . ?
N10 C11 H11A 109.4 . . ?
N10 C11 H11B 109.4 . . ?
N10 C11 C12 111.17(15) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
C11 C12 C13 110.99(18) . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N10 C14 C15 119.29(16) . . ?
N10 C14 C16 121.19(16) . . ?
C16 C14 C15 119.52(17) . . ?
C14 C15 C19 117.88(16) . . ?
C14 C15 C22 118.91(16) . . ?
C22 C15 C19 123.12(16) . . ?
C14 C16 H16 120.4 . . ?
C17 C16 C14 119.25(18) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 118.8 . . ?
C16 C17 C18 122.49(19) . . ?
C18 C17 H17 118.8 . . ?
C17 C18 H18 120.8 . . ?
C19 C18 C17 118.46(19) . . ?
C19 C18 H18 120.8 . . ?
O20 C19 C15 114.77(16) . . ?
O20 C19 C18 124.44(17) . . ?
C18 C19 C15 120.69(17) . . ?
O20 C21 H21A 109.5 . . ?
O20 C21 H21B 109.5 . . ?
O20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C9 C22 C15 116.85(16) . . ?
C9 C22 C23 117.40(16) . . ?
C15 C22 C23 125.75(16) . . ?
C22 C23 C24 124.04(17) . . ?
C30 C23 C22 118.18(16) . . ?
C30 C23 C24 117.71(16) . . ?
O25 C24 C23 115.01(17) . . ?
O25 C24 C27 124.26(18) . . ?
C27 C24 C23 120.63(19) . . ?
O25 C26 H26A 109.5 . . ?
O25 C26 H26B 109.5 . . ?
O25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27 120.5 . . ?
C24 C27 C28 118.98(19) . . ?
C28 C27 H27 120.5 . . ?
C27 C28 H28 119.0 . . ?
C29 C28 C27 121.98(19) . . ?
C29 C28 H28 119.0 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.66(19) . . ?
C30 C29 H29 120.2 . . ?
N1 C30 C23 120.38(15) . . ?
N1 C30 C29 120.50(17) . . ?
C29 C30 C23 119.11(17) . . ?
C32 C31 N2 119.46(17) . . ?
C32 C31 C36 120.31(19) . . ?
C36 C31 N2 120.23(18) . . ?
C31 C32 H32 120.3 . . ?
C31 C32 C33 119.5(2) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.4(2) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 C37 118.8(2) . . ?
C35 C34 C33 120.0(2) . . ?
C35 C34 C37 121.2(2) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 119.9(2) . . ?
C36 C35 H35 120.0 . . ?
C31 C36 H36 120.1 . . ?
C35 C36 C31 119.8(2) . . ?
C35 C36 H36 120.1 . . ?
F3A C37 F5A 101.8(9) . . ?
F3A C37 C34 108.5(9) . . ?
F3B C37 C34 113.2(2) . . ?
F4A C37 F3A 106.0(10) . . ?
F4A C37 F5A 107.2(9) . . ?
F4A C37 C34 115.5(7) . . ?
F4B C37 F3B 104.9(3) . . ?
F4B C37 F5B 108.9(3) . . ?
F4B C37 C34 113.3(2) . . ?
F5A C37 C34 116.5(7) . . ?
F5B C37 F3B 104.2(3) . . ?
F5B C37 C34 111.7(2) . . ?
F1 B1 N1 108.79(18) . . ?
F1 B1 N2 108.32(18) . . ?
F2 B1 F1 112.50(18) . . ?
F2 B1 N1 109.68(18) . . ?
F2 B1 N2 107.50(18) . . ?
N2 B1 N1 110.02(15) . . ?
F6A B2 F7A 110.5(4) . . ?
F6A B2 F8A 109.3(4) . . ?
F6A B2 F9A 106.8(4) . . ?
F6B B2 F7B 110.3(7) . . ?
F6B B2 F8B 104.0(6) . . ?
F8A B2 F7A 108.4(4) . . ?
F8B B2 F7B 109.1(7) . . ?
F9A B2 F7A 111.2(4) . . ?
F9A B2 F8A 110.6(4) . . ?
F9B B2 F6B 117.0(8) . . ?
F9B B2 F7B 108.5(6) . . ?
F9B B2 F8B 107.6(8) . . ?
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
F1 B1 1.376(3) . ?
F2 B1 1.370(3) . ?
F3A C37 1.286(11) . ?
F3B C37 1.344(3) . ?
F4A C37 1.231(11) . ?
F4B C37 1.305(4) . ?
F5A C37 1.299(10) . ?
F5B C37 1.310(3) . ?
O20 C19 1.353(2) . ?
O20 C21 1.431(2) . ?
O25 C24 1.360(2) . ?
O25 C26 1.429(3) . ?
N1 C3 1.357(2) . ?
N1 C30 1.399(2) . ?
N1 B1 1.574(3) . ?
N2 C5 1.301(2) . ?
N2 C31 1.442(2) . ?
N2 B1 1.568(3) . ?
N10 C8 1.367(2) . ?
N10 C11 1.485(2) . ?
N10 C14 1.387(2) . ?
C3 C4 1.413(3) . ?
C3 C9 1.429(2) . ?
C4 C5 1.407(3) . ?
C4 C6 1.410(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.362(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.413(3) . ?
C8 C9 1.427(2) . ?
C9 C22 1.409(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.521(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.526(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.416(2) . ?
C14 C16 1.407(3) . ?
C15 C19 1.435(3) . ?
C15 C22 1.431(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.373(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.401(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.375(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.434(2) . ?
C23 C24 1.436(3) . ?
C23 C30 1.414(3) . ?
C24 C27 1.367(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C28 1.402(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.362(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.411(2) . ?
C31 C32 1.379(3) . ?
C31 C36 1.391(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.382(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.382(3) . ?
C34 C35 1.381(3) . ?
C34 C37 1.494(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.380(3) . ?
C36 H36 0.9500 . ?
F6A B2 1.343(5) . ?
F6B B2 1.306(7) . ?
F7A B2 1.383(5) . ?
F7B B2 1.362(8) . ?
F8A B2 1.368(5) . ?
F8B B2 1.342(9) . ?
F9A B2 1.363(4) . ?
F9B B2 1.283(8) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.495 0.957 405 129 ' '
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
0.0001 0.9998 0.0007 -0.1033 0.0548 0.0464
-0.0003 -1.0000 1.9994 0.1726 -0.0342 0.1789
0.0001 0.0001 -1.0000 -0.0347 -0.0103 -0.1126
-0.9996 0.0001 -0.0008 -0.0280 -0.1466 -0.0279
0.9996 -0.0001 0.0008 0.0280 0.1466 0.0279
-0.0001 -0.9998 -0.0007 0.1033 -0.0548 -0.0464
