#------------------------------------------------------------------------------
#$Date: 2024-12-06 17:12:59 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296284 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/38/7133853.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_7133853
loop_
_publ_author_name
'Ohashi, Fumika'
'Takano, Hideaki'
'Shinokubo, Hiroshi'
_publ_section_title
;
 Zig-zag-fused π-extended BODIPYs via gold-catalysed
 cycloisomerisation.
;
_journal_issue                   88
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              12892
_journal_page_last               12895
_journal_paper_doi               10.1039/d4cc04416a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C40 H24 B2 F4 N4'
_chemical_formula_sum            'C40 H24 B2 F4 N4'
_chemical_formula_weight         658.25
_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             2024-07-09
_audit_creation_method
;
Olex2 1.5-ac6-018
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6920)
;
_audit_update_record
;
2024-07-19 deposited with the CCDC.	2024-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                94.375(2)
_cell_angle_beta                 92.4060(10)
_cell_angle_gamma                112.285(2)
_cell_formula_units_Z            4
_cell_length_a                   11.2443(2)
_cell_length_b                   12.5476(3)
_cell_length_c                   23.0507(4)
_cell_measurement_reflns_used    16101
_cell_measurement_temperature    93.01(13)
_cell_measurement_theta_max      74.8180
_cell_measurement_theta_min      3.8290
_cell_volume                     2991.65(11)
_computing_cell_refinement       'CrysAlisPro 1.171.43.113a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.113a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.113a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac6-018 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-018 (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      93.01(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00   9.00   0.50    0.33    --  -45.96  89.00-110.00  166
  2  ω    -24.00  71.00   0.50    0.33    --   45.96 -89.00 133.00  190
  3  ω   -141.00 -79.00   0.50    1.31    -- -104.50 -89.00 133.00  124
  4  ω    -91.00 -38.00   0.50    1.31    -- -104.50  89.00-110.00  106
  5  ω     65.00 104.00   0.50    1.31    --  106.23 -89.00 133.00   78
  6  ω     87.00 169.00   0.50    1.31    --  106.23  89.00-110.00  164
  7  ω    -37.00  28.00   0.50    0.33    --  -45.96  38.00-180.00  130
  8  ω    -37.00  16.00   0.50    0.33    --  -45.96  38.00  60.00  106
  9  ω    -10.00  23.00   0.50    0.33    --  -45.96  19.00  60.00   66
 10  ω    -52.00 -14.00   0.50    0.33    --  -45.96 125.00 -30.00   76
 11  ω    -21.00  29.00   0.50    0.33    --  -45.96  19.00 150.00  100
 12  ω    -21.00   4.00   0.50    0.33    --  -45.96  19.00 -30.00   50
 13  ω    -21.00  48.00   0.50    0.33    --   45.96 -38.00-180.00  138
 14  ω   -129.00-103.00   0.50    1.31    -- -104.50 150.00  92.46   52
 15  ω   -123.00 -97.00   0.50    1.31    -- -104.50 142.00 -60.05   52
 16  ω   -146.00 -90.00   0.50    1.31    -- -104.50 -61.00  90.00  112
 17  ω    -83.00 -57.00   0.50    1.31    -- -104.50 150.00  92.46   52
 18  ω   -153.00-128.00   0.50    1.31    -- -104.50 -45.00 -90.00   50
 19  ω   -109.00 -35.00   0.50    1.31    -- -104.50 125.00-120.00  148
 20  ω    -74.00 -31.00   0.50    1.31    -- -104.50 142.00 -60.05   86
 21  ω    -65.00 -31.00   0.50    1.31    -- -104.50  61.00-120.00   68
 22  ω   -123.00 -88.00   0.50    1.31    -- -104.50 -61.00-180.00   70
 23  ω   -138.00 -87.00   0.50    1.31    -- -104.50 -15.00-150.00  102
 24  ω   -173.00-128.00   0.50    1.31    -- -104.50 -61.00-180.00   90
 25  ω    -62.00 -34.00   0.50    1.31    -- -104.50  61.00  60.00   56
 26  ω    -99.00 -57.00   0.50    1.31    -- -104.50  77.00   0.00   84
 27  ω    -66.00 -32.00   0.50    1.31    -- -104.50  61.00  30.00   68
 28  ω     33.00 105.00   0.50    1.31    --  106.23 -95.00   0.00  144
 29  ω     38.00  99.00   0.50    1.31    --  106.23-125.00-180.00  122
 30  ω     40.00  97.00   0.50    1.31    --  106.23 -95.00  60.00  114
 31  ω     37.00 112.00   0.50    1.31    --  106.23-125.00   0.00  150
 32  ω     75.00 102.00   0.50    1.31    --  106.23 -95.00  90.00   54
 33  ω     47.00 106.00   0.50    1.31    --  106.23-100.00-128.43  118
 34  ω     89.00 164.00   0.50    1.31    --  106.23  61.00 -60.00  150
 35  ω     47.00  73.00   0.50    1.31    --  106.23-125.00 120.00   52
 36  ω     41.00  66.00   0.50    1.31    --  106.23 -61.00 -90.00   50
 37  ω     91.00 176.00   0.50    1.31    --  106.23  61.00-180.00  170
 38  ω     87.00 112.00   0.50    1.31    --  106.23-125.00 -90.00   50
 39  ω     37.00  64.00   0.50    1.31    --  106.23-125.00 -90.00   54
 40  ω     87.00 112.00   0.50    1.31    --  106.23-125.00 120.00   50
 41  ω     87.00 178.00   0.50    1.31    --  106.23  77.00 150.00  182
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0024849000
_diffrn_orient_matrix_UB_12      0.0630737000
_diffrn_orient_matrix_UB_13      0.0596774000
_diffrn_orient_matrix_UB_21      -0.1222959000
_diffrn_orient_matrix_UB_22      -0.1027182000
_diffrn_orient_matrix_UB_23      0.0121254000
_diffrn_orient_matrix_UB_31      0.0842115000
_diffrn_orient_matrix_UB_32      -0.0570394000
_diffrn_orient_matrix_UB_33      0.0284805000
_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  0.0388
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35319
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.080
_diffrn_reflns_theta_max         67.080
_diffrn_reflns_theta_min         3.826
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.853
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.113a (Rigaku Oxford Diffraction, 2024)
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            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.228
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.071
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     901
_refine_ls_number_reflns         10630
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0609
_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)+(0.0733P)²+3.6976P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1621
_refine_ls_wR_factor_ref         0.1666
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9332
_reflns_number_total             10630
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc04416a2.cif
_cod_data_source_block           188_auto
_cod_depositor_comments
'Adding full bibliography for 7133850--7133853.cif.'
_cod_original_cell_volume        2991.64(11)
_cod_database_code               7133853
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHNBFCl
_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   0.942
_shelx_estimated_absorpt_t_min   0.829
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00P(H00P), C00V(H00V), C00W(H00W), C00X(H00X), C011(H011), C012(H012),
 C015(H015), C019(H019), C01A(H01A), C01C(H01C), C01G(H01G), C01H(H01H),
 C01J(H01J), C01L(H01L), C01N(H01N), C01P(H01P), C01R(H01R), C01S(H01S),
 C01U(H01U), C01W(H01W), C01X(H01X), C01Y(H01Y), C01Z(H01Z), C020(H020),
 C021(H021), C022(H022), C023(H023), C024(H024), C025(H025), C026(H026),
 C027(H027), C028(H028), C029(H029), C02A(H02A), C02B(H02B), C02C(H02C),
 C02D(H02D), C02E(H02E), C02F(H02F), C02G(H02G), C02H(H02H), C02I(H02I),
 C02J(H02J), C02K(H02K), C02L(H02L), C02M(H02M), C02N(H02N), C02O(H02O)
;
_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 1.465
_oxdiff_exptl_absorpt_empirical_full_min 0.737
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
F001 F 0.94364(14) 0.40485(13) 0.08115(7) 0.0257(3) Uani 1 1 d . . . . .
F002 F 0.92523(14) 0.57310(12) 0.11461(7) 0.0293(4) Uani 1 1 d . . . . .
F003 F 0.92618(15) 0.82604(14) 0.11405(7) 0.0311(4) Uani 1 1 d . . . . .
F004 F 0.00865(15) 1.09207(14) 0.42503(7) 0.0323(4) Uani 1 1 d . . . . .
F005 F 0.70780(15) 0.75633(13) 0.09429(7) 0.0305(4) Uani 1 1 d . . . . .
F006 F 0.24763(16) 0.74847(13) 0.40489(7) 0.0327(4) Uani 1 1 d . . . . .
F007 F 0.02796(16) 0.67509(15) 0.38983(7) 0.0352(4) Uani 1 1 d . . . . .
F008 F 0.00746(16) 0.92043(14) 0.38514(8) 0.0383(4) Uani 1 1 d . . . . .
N009 N 0.78982(19) 0.79521(17) 0.19466(9) 0.0207(4) Uani 1 1 d . . . . .
N00A N 0.84955(19) 0.41421(17) 0.17300(9) 0.0201(4) Uani 1 1 d . . . . .
N00B N 0.1008(2) 1.08464(18) 0.33246(9) 0.0218(4) Uani 1 1 d . . . . .
N00C N 0.2108(2) 1.06715(18) 0.42311(9) 0.0231(5) Uani 1 1 d . . . . .
N00D N 0.81746(19) 0.95444(18) 0.13595(9) 0.0204(4) Uani 1 1 d . . . . .
N00E N 0.15497(19) 0.69684(18) 0.30645(9) 0.0204(4) Uani 1 1 d . . . . .
N00F N 0.7312(2) 0.41028(18) 0.08101(9) 0.0209(4) Uani 1 1 d . . . . .
N00G N 0.13723(19) 0.54656(18) 0.36993(9) 0.0207(4) Uani 1 1 d . . . . .
C00H C 0.6373(2) 0.41924(19) 0.17365(11) 0.0185(5) Uani 1 1 d . . . . .
C00I C 0.2054(2) 1.0885(2) 0.30185(11) 0.0208(5) Uani 1 1 d . . . . .
C00J C 0.7441(2) 0.4071(2) 0.20318(11) 0.0189(5) Uani 1 1 d . . . . .
C00K C 0.3019(2) 0.7743(2) 0.11663(11) 0.0185(5) Uani 1 1 d . . . . .
C00L C 0.3036(2) 0.7071(2) 0.16710(11) 0.0187(5) Uani 1 1 d . . . . .
C00M C 0.3087(2) 1.0691(2) 0.33060(11) 0.0197(5) Uani 1 1 d . . . . .
C00N C 0.6769(2) 0.3593(2) 0.30648(11) 0.0203(5) Uani 1 1 d . . . . .
C00O C 0.3627(2) 0.5373(2) 0.25583(11) 0.0187(5) Uani 1 1 d . . . . .
C00P C 0.4231(2) 0.4759(2) 0.28599(11) 0.0187(5) Uani 1 1 d . . . . .
H00P H 0.399828 0.460381 0.324519 0.022 Uiso 1 1 calc R U . . .
C00Q C 0.5830(2) 0.9529(2) 0.24719(11) 0.0189(5) Uani 1 1 d . . . . .
C00R C 0.3159(2) 1.0729(2) 0.39195(11) 0.0216(5) Uani 1 1 d . . . . .
C00S C 0.4060(2) 0.5677(2) 0.19968(11) 0.0190(5) Uani 1 1 d . . . . .
C00T C 0.5342(2) 0.9164(2) 0.30165(11) 0.0207(5) Uani 1 1 d . . . . .
C00U C 0.2377(2) 1.1821(2) 0.14494(11) 0.0212(5) Uani 1 1 d . . . . .
C00V C 0.7685(2) 0.6927(2) 0.27175(11) 0.0205(5) Uani 1 1 d . . . . .
H00V H 0.777904 0.639779 0.297151 0.025 Uiso 1 1 calc R U . . .
C00W C 0.9373(2) 0.4003(2) 0.21078(11) 0.0218(5) Uani 1 1 d . . . . .
H00W H 1.020199 0.404288 0.201299 0.026 Uiso 1 1 calc R U . . .
C00X C 0.8816(2) 1.0407(2) 0.10350(11) 0.0214(5) Uani 1 1 d . . . . .
H00X H 0.935456 1.035394 0.073659 0.026 Uiso 1 1 calc R U . . .
C00Y C 0.1840(2) 1.1142(2) 0.24423(11) 0.0198(5) Uani 1 1 d . . . . .
C00Z C 0.6271(2) 0.4082(2) 0.11244(11) 0.0196(5) Uani 1 1 d . . . . .
C010 C 0.3982(2) 1.0333(2) 0.29779(11) 0.0190(5) Uani 1 1 d . . . . .
C011 C 0.1864(2) 0.7733(2) 0.09066(11) 0.0212(5) Uani 1 1 d . . . . .
H011 H 0.107304 0.735340 0.107439 0.025 Uiso 1 1 calc R U . . .
C012 C 0.8179(2) 0.7115(2) 0.21795(11) 0.0216(5) Uani 1 1 d . . . . .
H012 H 0.865046 0.671097 0.199885 0.026 Uiso 1 1 calc R U . . .
C013 C 0.7654(2) 0.3836(2) 0.26125(11) 0.0207(5) Uani 1 1 d . . . . .
C014 C 0.7168(2) 0.8320(2) 0.23209(11) 0.0190(5) Uani 1 1 d . . . . .
C015 C 0.4943(2) 0.5233(2) 0.17724(11) 0.0193(5) Uani 1 1 d . . . . .
H015 H 0.521178 0.541863 0.139490 0.023 Uiso 1 1 calc R U . . .
C016 C 0.7105(2) 0.3109(2) 0.35898(11) 0.0195(5) Uani 1 1 d . . . . .
C017 C 0.5142(2) 0.4359(2) 0.26432(11) 0.0196(5) Uani 1 1 d . . . . .
C018 C 0.2029(2) 0.5035(2) 0.33161(11) 0.0200(5) Uani 1 1 d . . . . .
C019 C 0.3806(2) 1.1130(2) 0.19897(11) 0.0203(5) Uani 1 1 d . . . . .
H019 H 0.431594 1.138676 0.167134 0.024 Uiso 1 1 calc R U . . .
C01A C 0.8900(2) 0.3798(2) 0.26460(11) 0.0222(5) Uani 1 1 d . . . . .
H01A H 0.932715 0.365719 0.297819 0.027 Uiso 1 1 calc R U . . .
C01B C 0.2276(2) 0.6583(2) 0.26953(11) 0.0202(5) Uani 1 1 d . . . . .
C01C C 0.5245(2) 1.0173(2) 0.21799(11) 0.0191(5) Uani 1 1 d . . . . .
H01C H 0.549830 1.035849 0.180024 0.023 Uiso 1 1 calc R U . . .
C01D C 0.2716(2) 1.1358(2) 0.19828(11) 0.0205(5) Uani 1 1 d . . . . .
C01E C 0.7478(2) 0.9938(2) 0.17429(11) 0.0197(5) Uani 1 1 d . . . . .
C01F C 0.5458(2) 0.4544(2) 0.20561(11) 0.0184(5) Uani 1 1 d . . . . .
C01G C 0.8566(2) 1.1386(2) 0.12057(11) 0.0220(5) Uani 1 1 d . . . . .
H01G H 0.890337 1.211190 0.104958 0.026 Uiso 1 1 calc R U . . .
C01H C 0.1729(2) 0.7933(2) 0.22718(11) 0.0203(5) Uani 1 1 d . . . . .
H01H H 0.162475 0.844165 0.200744 0.024 Uiso 1 1 calc R U . . .
C01I C 0.6375(2) 0.7770(2) 0.33362(11) 0.0201(5) Uani 1 1 d . . . . .
C01J C 0.4456(2) 0.9594(2) 0.32435(11) 0.0199(5) Uani 1 1 d . . . . .
H01J H 0.415209 0.936354 0.361039 0.024 Uiso 1 1 calc R U . . .
C01K C 0.2402(2) 0.7202(2) 0.21834(11) 0.0199(5) Uani 1 1 d . . . . .
C01L C 0.1246(2) 0.7778(2) 0.28143(11) 0.0214(5) Uani 1 1 d . . . . .
H01L H 0.076711 0.818446 0.298643 0.026 Uiso 1 1 calc R U . . .
C01M C 0.6823(2) 0.9247(2) 0.21864(11) 0.0189(5) Uani 1 1 d . . . . .
C01N C 0.5670(2) 0.3806(2) 0.30576(11) 0.0202(5) Uani 1 1 d . . . . .
H01N H 0.516248 0.354995 0.337671 0.024 Uiso 1 1 calc R U . . .
C01O C 0.4328(2) 1.0563(2) 0.23988(11) 0.0188(5) Uani 1 1 d . . . . .
C01P C 0.7732(2) 1.1099(2) 0.16469(11) 0.0212(5) Uani 1 1 d . . . . .
H01P H 0.739149 1.159602 0.184856 0.025 Uiso 1 1 calc R U . . .
C01Q C 0.2652(2) 0.5677(2) 0.28475(11) 0.0186(5) Uani 1 1 d . . . . .
C01R C 0.5205(2) 0.3837(2) 0.07111(11) 0.0233(5) Uani 1 1 d . . . . .
H01R H 0.436002 0.376362 0.079729 0.028 Uiso 1 1 calc R U . . .
C01S C 0.7370(2) 0.2100(2) 0.35343(11) 0.0218(5) Uani 1 1 d . . . . .
H01S H 0.734555 0.172525 0.315745 0.026 Uiso 1 1 calc R U . . .
C01T C 0.6487(2) 0.7156(2) 0.38539(11) 0.0201(5) Uani 1 1 d . . . . .
C01U C 0.0624(2) 1.1223(2) 0.24170(12) 0.0233(5) Uani 1 1 d . . . . .
H01U H 0.020937 1.138844 0.208835 0.028 Uiso 1 1 calc R U . . .
C01V C 0.7016(2) 0.7662(2) 0.28211(11) 0.0195(5) Uani 1 1 d . . . . .
C01W C 0.0766(2) 0.4637(2) 0.40496(11) 0.0228(5) Uani 1 1 d . . . . .
H01W H 0.025939 0.472297 0.435592 0.027 Uiso 1 1 calc R U . . .
C01X C 0.5661(2) 0.8435(2) 0.33918(11) 0.0211(5) Uani 1 1 d . . . . .
H01X H 0.529573 0.840943 0.375731 0.025 Uiso 1 1 calc R U . . .
C01Y C 0.7679(2) 0.7170(2) 0.40703(11) 0.0217(5) Uani 1 1 d . . . . .
H01Y H 0.841107 0.747291 0.385189 0.026 Uiso 1 1 calc R U . . .
C01Z C 0.2086(2) 1.2815(2) 0.14859(12) 0.0228(5) Uani 1 1 d . . . . .
H01Z H 0.208469 1.320086 0.185676 0.027 Uiso 1 1 calc R U . . .
C020 C 0.1793(2) 0.3884(2) 0.34369(11) 0.0211(5) Uani 1 1 d . . . . .
H020 H 0.211913 0.337023 0.324171 0.025 Uiso 1 1 calc R U . . .
C021 C 0.0150(2) 1.1021(2) 0.29525(12) 0.0243(5) Uani 1 1 d . . . . .
H021 H -0.066849 1.100431 0.304984 0.029 Uiso 1 1 calc R U . . .
C022 C 0.7665(2) 0.1645(2) 0.40235(12) 0.0233(5) Uani 1 1 d . . . . .
H022 H 0.782783 0.095488 0.397965 0.028 Uiso 1 1 calc R U . . .
C023 C 0.5419(2) 0.6674(2) 0.41782(11) 0.0229(5) Uani 1 1 d . . . . .
H023 H 0.459451 0.662475 0.403279 0.028 Uiso 1 1 calc R U . . .
C024 C 0.6929(3) 0.3906(2) 0.02401(12) 0.0255(6) Uani 1 1 d . . . . .
H024 H 0.746289 0.389106 -0.006659 0.031 Uiso 1 1 calc R U . . .
C025 C 0.1878(2) 0.8280(2) 0.04029(12) 0.0240(5) Uani 1 1 d . . . . .
H025 H 0.109331 0.826883 0.022672 0.029 Uiso 1 1 calc R U . . .
C026 C 0.2367(2) 1.1279(2) 0.08986(12) 0.0256(6) Uani 1 1 d . . . . .
H026 H 0.256741 1.060709 0.086492 0.031 Uiso 1 1 calc R U . . .
C027 C 0.0993(2) 0.3649(2) 0.38951(11) 0.0230(5) Uani 1 1 d . . . . .
H027 H 0.066449 0.294203 0.406891 0.028 Uiso 1 1 calc R U . . .
C028 C 0.3728(2) 0.6386(2) 0.16140(11) 0.0205(5) Uani 1 1 d . . . . .
H028 H 0.405993 0.637682 0.124223 0.025 Uiso 1 1 calc R U . . .
C029 C 0.4169(2) 0.8322(2) 0.09154(11) 0.0217(5) Uani 1 1 d . . . . .
H029 H 0.495851 0.834499 0.109175 0.026 Uiso 1 1 calc R U . . .
C02A C 0.4175(2) 0.8859(2) 0.04158(12) 0.0243(5) Uani 1 1 d . . . . .
H02A H 0.496441 0.924332 0.024797 0.029 Uiso 1 1 calc R U . . .
C02B C 0.7460(2) 0.3191(2) 0.46352(11) 0.0252(5) Uani 1 1 d . . . . .
H02B H 0.749477 0.356972 0.501236 0.030 Uiso 1 1 calc R U . . .
C02C C 0.7145(2) 0.3637(2) 0.41478(11) 0.0236(5) Uani 1 1 d . . . . .
H02C H 0.695395 0.431261 0.419439 0.028 Uiso 1 1 calc R U . . .
C02D C 0.4182(3) 1.0852(2) 0.43322(12) 0.0252(6) Uani 1 1 d . . . . .
H02D H 0.503053 1.093207 0.424899 0.030 Uiso 1 1 calc R U . . .
C02E C 0.2431(3) 1.0707(2) 0.47993(12) 0.0275(6) Uani 1 1 d . . . . .
H02E H 0.187150 1.065269 0.510300 0.033 Uiso 1 1 calc R U . . .
C02F C 0.3024(2) 0.8841(2) 0.01563(12) 0.0250(5) Uani 1 1 d . . . . .
H02F H 0.302730 0.921151 -0.018829 0.030 Uiso 1 1 calc R U . . .
C02G C 0.7802(2) 0.6749(2) 0.45982(12) 0.0258(6) Uani 1 1 d . . . . .
H02G H 0.861359 0.675820 0.473710 0.031 Uiso 1 1 calc R U . . .
C02H C 0.2068(3) 1.1702(2) 0.03972(12) 0.0285(6) Uani 1 1 d . . . . .
H02H H 0.205847 1.131717 0.002479 0.034 Uiso 1 1 calc R U . . .
C02I C 0.5613(3) 0.3725(2) 0.01650(12) 0.0268(6) Uani 1 1 d . . . . .
H02I H 0.510446 0.355659 -0.019525 0.032 Uiso 1 1 calc R U . . .
C02J C 0.1800(2) 1.3238(2) 0.09819(13) 0.0276(6) Uani 1 1 d . . . . .
H02J H 0.161322 1.391731 0.101152 0.033 Uiso 1 1 calc R U . . .
C02K C 0.7726(2) 0.2191(2) 0.45777(12) 0.0253(6) Uani 1 1 d . . . . .
H02K H 0.794560 0.188755 0.491268 0.030 Uiso 1 1 calc R U . . .
C02L C 0.3720(3) 1.0835(2) 0.48769(12) 0.0295(6) Uani 1 1 d . . . . .
H02L H 0.419017 1.089814 0.523869 0.035 Uiso 1 1 calc R U . . .
C02M C 0.1783(2) 1.2688(2) 0.04397(12) 0.0291(6) Uani 1 1 d . . . . .
H02M H 0.157756 1.298028 0.009761 0.035 Uiso 1 1 calc R U . . .
C02N C 0.5554(3) 0.6271(2) 0.47069(12) 0.0270(6) Uani 1 1 d . . . . .
H02N H 0.482407 0.596029 0.492574 0.032 Uiso 1 1 calc R U . . .
C02O C 0.6748(3) 0.6314(2) 0.49238(12) 0.0272(6) Uani 1 1 d . . . . .
H02O H 0.683689 0.604753 0.529171 0.033 Uiso 1 1 calc R U . . .
B02P B 0.8697(3) 0.4528(2) 0.11047(13) 0.0219(6) Uani 1 1 d . . . . .
B02Q B 0.8125(3) 0.8296(2) 0.13156(13) 0.0223(6) Uani 1 1 d . . . . .
B02R B 0.1396(3) 0.6704(3) 0.37093(13) 0.0245(6) Uani 1 1 d . . . . .
B02S B 0.0753(3) 1.0393(3) 0.39358(13) 0.0246(6) Uani 1 1 d . . . . .
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -7 9 0.1028
-7 0 3 0.0650
7 0 -3 0.0306
-5 7 -1 0.0963
-1 0 -15 0.0413
1 0 -15 0.0368
-4 0 -12 0.0569
-1 6 9 0.0860
1 -6 -9 0.1034
6 -6 6 0.0905
2 -8 0 0.1134
0 -1 15 0.0252
-3 2 14 0.0530
-3 7 -9 0.1009
0 7 -1 0.1046
0 1 0 0.1046
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
C012 N009 C014 109.0(2) . . ?
C012 N009 B02Q 125.9(2) . . ?
C014 N009 B02Q 124.3(2) . . ?
C00J N00A B02P 124.2(2) . . ?
C00W N00A C00J 107.5(2) . . ?
C00W N00A B02P 127.4(2) . . ?
C00I N00B B02S 124.3(2) . . ?
C021 N00B C00I 107.7(2) . . ?
C021 N00B B02S 126.5(2) . . ?
C00R N00C B02S 123.0(2) . . ?
C02E N00C C00R 108.7(2) . . ?
C02E N00C B02S 127.5(2) . . ?
C00X N00D C01E 108.7(2) . . ?
C00X N00D B02Q 128.2(2) . . ?
C01E N00D B02Q 123.0(2) . . ?
C01B N00E B02R 123.9(2) . . ?
C01L N00E C01B 108.9(2) . . ?
C01L N00E B02R 125.9(2) . . ?
C00Z N00F B02P 121.7(2) . . ?
C024 N00F C00Z 108.6(2) . . ?
C024 N00F B02P 128.7(2) . . ?
C018 N00G B02R 123.2(2) . . ?
C01W N00G C018 108.5(2) . . ?
C01W N00G B02R 128.4(2) . . ?
C00J C00H C01F 121.3(2) . . ?
C00Z C00H C00J 118.7(2) . . ?
C00Z C00H C01F 119.7(2) . . ?
N00B C00I C00M 119.2(2) . . ?
N00B C00I C00Y 108.1(2) . . ?
C00M C00I C00Y 132.7(2) . . ?
N00A C00J C00H 119.2(2) . . ?
N00A C00J C013 108.9(2) . . ?
C00H C00J C013 131.9(2) . . ?
C011 C00K C00L 121.7(2) . . ?
C029 C00K C00L 119.2(2) . . ?
C029 C00K C011 118.8(2) . . ?
C01K C00L C00K 120.6(2) . . ?
C028 C00L C00K 115.4(2) . . ?
C028 C00L C01K 124.0(2) . . ?
C00I C00M C010 121.4(2) . . ?
C00R C00M C00I 118.6(2) . . ?
C00R C00M C010 119.7(2) . . ?
C013 C00N C016 117.6(2) . . ?
C01N C00N C013 124.9(2) . . ?
C01N C00N C016 117.5(2) . . ?
C00P C00O C00S 116.4(2) . . ?
C00P C00O C01Q 117.9(2) . . ?
C00S C00O C01Q 125.7(2) . . ?
C017 C00P C00O 125.7(2) . . ?
C00T C00Q C01M 125.8(2) . . ?
C01C C00Q C00T 116.0(2) . . ?
C01C C00Q C01M 118.2(2) . . ?
N00C C00R C00M 121.1(2) . . ?
N00C C00R C02D 107.1(2) . . ?
C00M C00R C02D 131.8(2) . . ?
C00O C00S C028 129.4(2) . . ?
C015 C00S C00O 117.3(2) . . ?
C015 C00S C028 113.3(2) . . ?
C00Q C00T C01X 129.3(2) . . ?
C01J C00T C00Q 117.5(2) . . ?
C01J C00T C01X 113.1(2) . . ?
C01Z C00U C01D 121.5(2) . . ?
C026 C00U C01D 120.2(2) . . ?
C026 C00U C01Z 118.2(2) . . ?
C012 C00V C01V 107.5(2) . . ?
N00A C00W C01A 110.8(2) . . ?
N00D C00X C01G 109.5(2) . . ?
C00I C00Y C01D 127.7(2) . . ?
C01U C00Y C00I 106.0(2) . . ?
C01U C00Y C01D 126.2(2) . . ?
N00F C00Z C00H 121.0(2) . . ?
N00F C00Z C01R 106.9(2) . . ?
C00H C00Z C01R 131.8(2) . . ?
C01J C010 C00M 115.9(2) . . ?
C01J C010 C01O 116.4(2) . . ?
C01O C010 C00M 127.5(2) . . ?
C025 C011 C00K 119.9(2) . . ?
N009 C012 C00V 110.5(2) . . ?
C00J C013 C00N 128.1(2) . . ?
C01A C013 C00J 105.6(2) . . ?
C01A C013 C00N 126.2(2) . . ?
N009 C014 C01M 119.3(2) . . ?
N009 C014 C01V 107.0(2) . . ?
C01M C014 C01V 133.5(2) . . ?
C01F C015 C00S 125.7(2) . . ?
C01S C016 C00N 120.9(2) . . ?
C02C C016 C00N 120.8(2) . . ?
C02C C016 C01S 118.3(2) . . ?
C00P C017 C01F 117.6(2) . . ?
C00P C017 C01N 114.6(2) . . ?
C01F C017 C01N 127.8(2) . . ?
N00G C018 C01Q 121.0(2) . . ?
N00G C018 C020 107.4(2) . . ?
C020 C018 C01Q 131.1(2) . . ?
C01D C019 C01O 131.3(2) . . ?
C00W C01A C013 107.2(2) . . ?
N00E C01B C01K 106.9(2) . . ?
N00E C01B C01Q 119.5(2) . . ?
C01Q C01B C01K 133.4(2) . . ?
C01O C01C C00Q 125.8(2) . . ?
C00Y C01D C00U 117.9(2) . . ?
C019 C01D C00U 117.2(2) . . ?
C019 C01D C00Y 124.8(2) . . ?
N00D C01E C01M 120.7(2) . . ?
N00D C01E C01P 107.0(2) . . ?
C01P C01E C01M 131.7(2) . . ?
C015 C01F C00H 115.8(2) . . ?
C015 C01F C017 116.7(2) . . ?
C017 C01F C00H 127.2(2) . . ?
C01P C01G C00X 107.0(2) . . ?
C01L C01H C01K 107.4(2) . . ?
C01V C01I C01T 120.5(2) . . ?
C01X C01I C01T 116.0(2) . . ?
C01X C01I C01V 123.5(2) . . ?
C010 C01J C00T 125.8(2) . . ?
C00L C01K C01B 127.6(2) . . ?
C01H C01K C00L 126.0(2) . . ?
C01H C01K C01B 106.4(2) . . ?
N00E C01L C01H 110.4(2) . . ?
C014 C01M C00Q 123.4(2) . . ?
C014 C01M C01E 117.9(2) . . ?
C01E C01M C00Q 118.7(2) . . ?
C00N C01N C017 130.8(2) . . ?
C010 C01O C019 127.8(2) . . ?
C01C C01O C010 117.6(2) . . ?
C01C C01O C019 114.6(2) . . ?
C01G C01P C01E 107.8(2) . . ?
C018 C01Q C00O 119.2(2) . . ?
C01B C01Q C00O 123.6(2) . . ?
C01B C01Q C018 117.2(2) . . ?
C02I C01R C00Z 107.8(2) . . ?
C022 C01S C016 120.7(2) . . ?
C01Y C01T C01I 121.6(2) . . ?
C023 C01T C01I 119.8(2) . . ?
C023 C01T C01Y 118.1(2) . . ?
C021 C01U C00Y 107.5(2) . . ?
C00V C01V C014 106.0(2) . . ?
C00V C01V C01I 126.4(2) . . ?
C01I C01V C014 127.6(2) . . ?
N00G C01W C027 109.9(2) . . ?
C01I C01X C00T 133.7(2) . . ?
C02G C01Y C01T 120.9(2) . . ?
C02J C01Z C00U 120.2(3) . . ?
C027 C020 C018 107.1(2) . . ?
N00B C021 C01U 110.7(2) . . ?
C01S C022 C02K 120.5(2) . . ?
C02N C023 C01T 120.5(2) . . ?
N00F C024 C02I 109.6(2) . . ?
C02F C025 C011 120.6(2) . . ?
C02H C026 C00U 121.1(2) . . ?
C01W C027 C020 107.2(2) . . ?
C00L C028 C00S 133.5(2) . . ?
C02A C029 C00K 120.9(2) . . ?
C029 C02A C02F 120.1(2) . . ?
C02C C02B C02K 120.5(2) . . ?
C02B C02C C016 120.9(2) . . ?
C02L C02D C00R 107.3(2) . . ?
N00C C02E C02L 109.4(2) . . ?
C025 C02F C02A 119.7(2) . . ?
C02O C02G C01Y 120.3(2) . . ?
C02M C02H C026 120.1(3) . . ?
C01R C02I C024 107.0(2) . . ?
C02M C02J C01Z 120.9(3) . . ?
C022 C02K C02B 119.0(2) . . ?
C02D C02L C02E 107.4(2) . . ?
C02J C02M C02H 119.4(2) . . ?
C023 C02N C02O 120.8(2) . . ?
C02G C02O C02N 119.3(2) . . ?
F001 B02P F002 111.2(2) . . ?
F001 B02P N00A 111.7(2) . . ?
F001 B02P N00F 111.6(2) . . ?
F002 B02P N00A 108.6(2) . . ?
F002 B02P N00F 109.5(2) . . ?
N00F B02P N00A 103.9(2) . . ?
F003 B02Q F005 111.3(2) . . ?
F003 B02Q N009 111.5(2) . . ?
F003 B02Q N00D 110.9(2) . . ?
F005 B02Q N009 108.8(2) . . ?
F005 B02Q N00D 110.6(2) . . ?
N00D B02Q N009 103.4(2) . . ?
F006 B02R N00E 108.4(2) . . ?
F006 B02R N00G 110.4(2) . . ?
F007 B02R F006 111.6(2) . . ?
F007 B02R N00E 111.5(2) . . ?
F007 B02R N00G 111.0(2) . . ?
N00G B02R N00E 103.5(2) . . ?
F004 B02S F008 111.0(2) . . ?
F004 B02S N00B 111.6(2) . . ?
F004 B02S N00C 111.6(2) . . ?
F008 B02S N00B 107.8(2) . . ?
F008 B02S N00C 110.1(2) . . ?
N00C B02S N00B 104.4(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
F001 B02P 1.369(3) . ?
F002 B02P 1.392(3) . ?
F003 B02Q 1.372(3) . ?
F004 B02S 1.369(3) . ?
F005 B02Q 1.394(3) . ?
F006 B02R 1.396(4) . ?
F007 B02R 1.366(3) . ?
F008 B02S 1.387(3) . ?
N009 C012 1.347(3) . ?
N009 C014 1.385(3) . ?
N009 B02Q 1.553(4) . ?
N00A C00J 1.377(3) . ?
N00A C00W 1.358(3) . ?
N00A B02P 1.553(4) . ?
N00B C00I 1.383(3) . ?
N00B C021 1.354(3) . ?
N00B B02S 1.557(4) . ?
N00C C00R 1.390(3) . ?
N00C C02E 1.337(3) . ?
N00C B02S 1.543(4) . ?
N00D C00X 1.352(3) . ?
N00D C01E 1.386(3) . ?
N00D B02Q 1.541(3) . ?
N00E C01B 1.386(3) . ?
N00E C01L 1.348(3) . ?
N00E B02R 1.550(4) . ?
N00F C00Z 1.395(3) . ?
N00F C024 1.340(3) . ?
N00F B02P 1.548(3) . ?
N00G C018 1.379(3) . ?
N00G C01W 1.354(3) . ?
N00G B02R 1.542(4) . ?
C00H C00J 1.419(3) . ?
C00H C00Z 1.403(4) . ?
C00H C01F 1.468(3) . ?
C00I C00M 1.422(3) . ?
C00I C00Y 1.423(4) . ?
C00J C013 1.422(4) . ?
C00K C00L 1.491(3) . ?
C00K C011 1.403(3) . ?
C00K C029 1.396(4) . ?
C00L C01K 1.435(4) . ?
C00L C028 1.365(3) . ?
C00M C00R 1.409(4) . ?
C00M C010 1.463(3) . ?
C00N C013 1.441(4) . ?
C00N C016 1.491(3) . ?
C00N C01N 1.358(4) . ?
C00O C00P 1.406(3) . ?
C00O C00S 1.430(4) . ?
C00O C01Q 1.460(3) . ?
C00P C017 1.395(3) . ?
C00Q C00T 1.429(4) . ?
C00Q C01C 1.410(3) . ?
C00Q C01M 1.460(3) . ?
C00R C02D 1.415(4) . ?
C00S C015 1.409(3) . ?
C00S C028 1.432(3) . ?
C00T C01J 1.402(3) . ?
C00T C01X 1.434(3) . ?
C00U C01D 1.494(3) . ?
C00U C01Z 1.403(4) . ?
C00U C026 1.391(4) . ?
C00V C012 1.380(4) . ?
C00V C01V 1.407(3) . ?
C00W C01A 1.374(4) . ?
C00X C01G 1.392(4) . ?
C00Y C01D 1.448(4) . ?
C00Y C01U 1.408(3) . ?
C00Z C01R 1.421(4) . ?
C010 C01J 1.398(3) . ?
C010 C01O 1.426(4) . ?
C011 C025 1.391(4) . ?
C013 C01A 1.419(4) . ?
C014 C01M 1.409(3) . ?
C014 C01V 1.448(3) . ?
C015 C01F 1.394(3) . ?
C016 C01S 1.405(3) . ?
C016 C02C 1.392(4) . ?
C017 C01F 1.427(4) . ?
C017 C01N 1.454(3) . ?
C018 C01Q 1.440(3) . ?
C018 C020 1.418(3) . ?
C019 C01D 1.360(3) . ?
C019 C01O 1.454(3) . ?
C01B C01K 1.444(3) . ?
C01B C01Q 1.416(3) . ?
C01C C01O 1.395(3) . ?
C01E C01M 1.433(4) . ?
C01E C01P 1.412(3) . ?
C01G C01P 1.387(4) . ?
C01H C01K 1.402(3) . ?
C01H C01L 1.382(4) . ?
C01I C01T 1.495(3) . ?
C01I C01V 1.439(4) . ?
C01I C01X 1.363(4) . ?
C01R C02I 1.373(4) . ?
C01S C022 1.385(4) . ?
C01T C01Y 1.403(4) . ?
C01T C023 1.401(4) . ?
C01U C021 1.369(4) . ?
C01W C027 1.382(4) . ?
C01Y C02G 1.385(4) . ?
C01Z C02J 1.388(4) . ?
C020 C027 1.392(4) . ?
C022 C02K 1.389(4) . ?
C023 C02N 1.379(4) . ?
C024 C02I 1.411(4) . ?
C025 C02F 1.384(4) . ?
C026 C02H 1.388(4) . ?
C029 C02A 1.377(4) . ?
C02A C02F 1.394(4) . ?
C02B C02C 1.383(4) . ?
C02B C02K 1.395(4) . ?
C02D C02L 1.377(4) . ?
C02E C02L 1.398(4) . ?
C02G C02O 1.383(4) . ?
C02H C02M 1.388(4) . ?
C02J C02M 1.377(4) . ?
C02N C02O 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
1.8759 -6.7070 9.4009 0.1333 0.5735 0.8083
-6.7948 0.2644 2.8188 0.2018 0.8380 -0.5070
6.6332 0.1333 -3.3524 -0.2081 -0.8656 0.4555
-5.4437 7.3207 -0.8770 0.4229 -0.0969 -0.9010
-0.8554 -0.0046 -14.6085 -0.8700 -0.0720 -0.4878
1.0561 0.4862 -14.8781 -0.8598 -0.3595 -0.3625
-3.8049 0.0183 -11.6565 -0.6850 0.3221 -0.6535
-0.5499 5.8414 8.8101 0.8956 -0.4259 -0.1286
0.6233 -5.9098 -8.7075 -0.8939 0.4252 0.1416
5.6190 -6.0043 6.4704 -0.0065 0.0080 0.9999
1.8114 -8.0366 -0.0365 -0.5136 0.6035 0.6099
0.1268 -0.8044 14.9362 0.8403 0.2482 0.4819
-2.7316 2.0949 13.7181 0.9576 0.2852 0.0412
-2.8619 6.7354 -9.1145 -0.1120 -0.4524 -0.8848
0.1334 7.4658 -0.6279 0.4331 -0.7908 -0.4325
-0.0001 1.0004 -0.0002 0.0631 -0.1027 -0.0571
