#------------------------------------------------------------------------------
#$Date: 2022-09-23 01:37:45 +0300 (Fri, 23 Sep 2022) $
#$Revision: 278090 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/55/7245531.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_7245531
loop_
_publ_author_name
'Stoesser, Julian'
'Engelage, Elric'
'Huber, Stefan'
_publ_section_title
;
 Co-crystallization studies of the syn- and anti-atropisomers of
 triphenyl-based perfluorinated halogen bond donors with halides
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00973K
_journal_year                    2022
_chemical_formula_moiety
;
3(C18 F12 I2), 2(C9 H18 N3), 2(C H2 Cl2), 2(Br)
;
_chemical_formula_sum            'C74 H40 Br2 Cl4 F36 I6 N6'
_chemical_formula_weight         2760.14
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-08-27 deposited with the CCDC.	2022-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                76.3010(10)
_cell_angle_beta                 81.9550(10)
_cell_angle_gamma                88.1070(10)
_cell_formula_units_Z            1
_cell_length_a                   7.82960(10)
_cell_length_b                   12.4477(2)
_cell_length_c                   23.1195(2)
_cell_measurement_reflns_used    7603
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      66.5
_cell_measurement_theta_min      3.7
_cell_volume                     2167.60(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.29a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.29a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.29a (Rigaku OD, 2018)'
_computing_molecular_graphics
;
 Diamond 4 - Crystal and Molecular Structure Visualization
  Crystal Impact - Dr. H. Putz & Dr. K. Brandenburg GbR, 
  Kreuzherrenstr. 102, 53227 Bonn, Germany
  http://www.crystalimpact.com/diamond
 Mercury CSD 2.0 - New Features for the Visualization 
 and Investigation of Crystal Structures
  C. F. Macrae, I. J. Bruno, J. A. Chisholm, P. R. Edgington, P. McCabe,
  E. Pidcock, 
  L. Rodriguez-Monge, R. Taylor, J. van de Streek and P. A. Wood, 
  J. Appl. Cryst., 41, 466-470, 2008
;
_computing_publication_material
'WinGX L. J. Farrugia, J. Appl. Crystallogr., 1999, 32, 837-838.'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution
;
 shelXT  G. M. Sheldrick, Acta Crystallogr., Sect. A: Found. Crystallogr.,
 2008, 64, 112-122.
 shelXle C. B. Huebschle, G. M. Sheldrick and B. Dittrich J. Appl. Cryst.
  (2011). 44, 1281-1284
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -31.00  -5.00   0.50    0.17    --  -47.45 109.00 167.00   52
  2  ω     23.00  70.00   0.50    0.17    --   47.45-109.00  72.00   94
  3  ω    -76.00 -40.00   0.50    0.60    --  -86.25 109.00 167.00   72
  4  ω   -113.00 -83.00   0.50    0.60    --  -86.25-109.00  72.00   60
  5  ω    105.00 162.00   0.50    0.60    --  106.49 109.00 167.00  114
  6  ω     67.00 107.00   0.50    0.60    --  106.49-109.00  72.00   80
  7  ω    -22.00  28.00   0.50    0.17    --  -47.45  19.00-120.00  100
  8  ω   -120.00 -75.00   0.50    0.17    --  -47.45-125.00  30.00   90
  9  ω    -85.00 -16.00   0.50    0.17    --  -47.45 125.00 -90.00  138
 10  ω   -120.00 -36.00   0.50    0.17    --  -47.45 -57.00  90.00  168
 11  ω    -22.00  11.00   0.50    0.17    --  -47.45  19.00-150.00   66
 12  ω    -17.00   9.00   0.50    0.17    --   47.45 -57.00-180.00   52
 13  ω     27.00  62.00   0.50    0.17    --   47.45 -57.00-180.00   70
 14  ω    -43.00 -14.00   0.50    0.60    --  -86.25  45.00-120.00   58
 15  ω   -149.00 -97.00   0.50    0.60    --  -86.25 -45.00 -90.00  104
 16  ω   -141.00-115.00   0.50    0.60    --  -86.25 -94.00-150.00   52
 17  ω   -109.00 -83.00   0.50    0.60    --  -86.25 -94.00-150.00   52
 18  ω   -139.00-104.00   0.50    0.60    --  -86.25 -30.00 120.00   70
 19  ω     39.00 105.00   0.50    0.60    --  106.49-125.00  60.00  132
 20  ω     36.00  95.00   0.50    0.60    --  106.49 -94.00  90.00  118
 21  ω     76.00 110.00   0.50    0.60    --  106.49-125.00-180.00   68
 22  ω     42.00  72.00   0.50    0.60    --  106.49-125.00-180.00   60
 23  ω     41.00  82.00   0.50    0.60    --  106.49 -77.00-180.00   82
 24  ω    110.00 178.00   0.50    0.60    --  106.49  45.00  60.00  136
 25  ω     81.00 106.00   0.50    0.60    --  106.49 -77.00  60.00   50
 26  ω     53.00  99.00   0.50    0.60    --  106.49 -94.00 -30.00   92
 27  ω    125.00 178.00   0.50    0.60    --  106.49  30.00 150.00  106
 28  ω     35.00  74.00   0.50    0.60    --  106.49 -61.00 -60.00   78
 29  ω     45.00  71.00   0.50    0.60    --  106.49 -77.00  60.00   52
 30  ω     37.00 108.00   0.50    0.60    --  106.49-125.00 -60.00  142
 31  ω     47.00  73.00   0.50    0.60    --  106.49 -94.00-120.00   52
 32  ω     70.00  96.00   0.50    0.60    --  106.49 -94.00 -60.00   52
 33  ω     37.00  62.00   0.50    0.60    --  106.49 -61.00 150.00   50
 34  ω     36.00  62.00   0.50    0.60    --  106.49 -94.00-180.00   52
 35  ω     94.00 147.00   0.50    0.60    --  106.49  30.00-120.00  106
 36  ω     98.00 175.00   0.50    0.60    --  106.49  45.00 120.00  154
 37  ω     98.00 152.00   0.50    0.60    --  106.49  30.00 120.00  108
 38  ω     35.00  66.00   0.50    0.60    --  106.49 -61.00 -30.00   62
 39  ω     74.00 104.00   0.50    0.60    --  106.49 -94.00-180.00   60
 40  ω     52.00 129.00   0.50    0.60    --  106.49-149.00  -0.13  154
 41  ω     48.00  73.00   0.50    0.60    --  106.49 -61.00-150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1802674000
_diffrn_orient_matrix_UB_12      0.0367086000
_diffrn_orient_matrix_UB_13      -0.0336631000
_diffrn_orient_matrix_UB_21      0.0788531000
_diffrn_orient_matrix_UB_22      -0.0436871000
_diffrn_orient_matrix_UB_23      0.0585667000
_diffrn_orient_matrix_UB_31      0.0278325000
_diffrn_orient_matrix_UB_32      -0.1138908000
_diffrn_orient_matrix_UB_33      -0.0151479000
_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  0.0445
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            24385
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        66.496
_diffrn_reflns_theta_max         66.496
_diffrn_reflns_theta_min         3.655
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    20.225
_exptl_absorpt_correction_T_max  0.839
_exptl_absorpt_correction_T_min  0.113
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.29a (Rigaku Oxford Diffraction, 2018)
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            'clear colourless'
_exptl_crystal_density_diffrn    2.114
_exptl_crystal_description       needle
_exptl_crystal_F_000             1306
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.049
_refine_diff_density_max         0.867
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         7603
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0329
_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)+(0.0530P)²+1.3199P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0870
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6984
_reflns_number_total             7603
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00973k2.cif
_cod_data_source_block           anti-p-1-TDABr
_cod_database_code               7245531
_shelx_shelxl_version_number     2018/3
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.642
_oxdiff_exptl_absorpt_empirical_full_max 2.442
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
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
I1 I 0.43198(3) 0.11959(2) 0.35969(2) 0.04006(9) Uani 1 1 d . . . . .
F1 F -0.3334(3) 0.06396(19) 0.49815(12) 0.0389(5) Uani 1 1 d . . . . .
N1 N 0.1739(5) -0.0527(3) 0.19085(18) 0.0428(8) Uani 1 1 d . . . . .
C1 C -0.1696(5) 0.0304(3) 0.50020(17) 0.0289(7) Uani 1 1 d . . . . .
I2 I 0.51986(3) 0.83267(2) 0.29180(2) 0.03396(8) Uani 1 1 d . . . . .
Br2 Br 0.66220(6) 0.06982(3) 0.21780(2) 0.04245(12) Uani 1 1 d . . . . .
F2 F -0.0882(3) 0.21644(17) 0.47653(11) 0.0347(5) Uani 1 1 d . . . . .
C2 C -0.0420(5) 0.1097(3) 0.48873(16) 0.0287(7) Uani 1 1 d . . . . .
N2 N 0.0266(5) 0.1232(3) 0.29527(15) 0.0364(7) Uani 1 1 d . . . . .
N3 N 0.3059(4) 0.2388(3) 0.15350(15) 0.0371(7) Uani 1 1 d . . . . .
F3 F 0.1421(3) 0.1949(2) 0.57563(10) 0.0399(5) Uani 1 1 d . . . . .
I3 I 0.84456(3) 0.30045(2) 0.14214(2) 0.03284(8) Uani 1 1 d . . . . .
C3 C 0.1311(5) 0.0814(3) 0.48805(16) 0.0276(7) Uani 1 1 d . . . . .
C27 C 1.0823(5) 0.6263(3) 0.10121(18) 0.0336(8) Uani 1 1 d . . . . .
C28 C 0.2239(5) 0.1536(3) 0.19143(18) 0.0325(8) Uani 1 1 d . . . . .
C29 C 0.1714(5) 0.0448(3) 0.20501(17) 0.0320(8) Uani 1 1 d . . . . .
C30 C 0.1151(5) 0.1117(3) 0.24426(17) 0.0319(8) Uani 1 1 d . . . . .
C31 C 0.2992(7) -0.0738(4) 0.1421(2) 0.0531(12) Uani 1 1 d . . . . .
H31A H 0.246319 -0.059390 0.105051 0.080 Uiso 1 1 calc R U . . .
H31B H 0.336665 -0.151080 0.152121 0.080 Uiso 1 1 calc R U . . .
H31C H 0.399045 -0.025092 0.136417 0.080 Uiso 1 1 calc R U . . .
C32 C 0.0644(7) -0.1426(4) 0.2282(2) 0.0497(11) Uani 1 1 d . . . . .
H32A H -0.047141 -0.112641 0.242029 0.075 Uiso 1 1 calc R U . . .
H32B H 0.120436 -0.179337 0.262991 0.075 Uiso 1 1 calc R U . . .
H32C H 0.046356 -0.196106 0.204629 0.075 Uiso 1 1 calc R U . . .
C33 C -0.0522(6) 0.0267(4) 0.33830(19) 0.0438(10) Uani 1 1 d . . . . .
H33A H -0.171886 0.019645 0.331709 0.066 Uiso 1 1 calc R U . . .
H33B H -0.050148 0.035332 0.379236 0.066 Uiso 1 1 calc R U . . .
H33C H 0.012402 -0.039798 0.332872 0.066 Uiso 1 1 calc R U . . .
C34 C -0.0096(7) 0.2309(4) 0.3074(2) 0.0508(11) Uani 1 1 d . . . . .
H34A H 0.051073 0.287598 0.274854 0.076 Uiso 1 1 calc R U . . .
H34B H 0.029702 0.233275 0.345504 0.076 Uiso 1 1 calc R U . . .
H34C H -0.134013 0.244880 0.310061 0.076 Uiso 1 1 calc R U . . .
C35 C 0.3475(6) 0.3323(4) 0.1769(2) 0.0409(9) Uani 1 1 d . . . . .
H35A H 0.410175 0.388290 0.144520 0.061 Uiso 1 1 calc R U . . .
H35B H 0.419467 0.307027 0.208982 0.061 Uiso 1 1 calc R U . . .
H35C H 0.240654 0.364544 0.193078 0.061 Uiso 1 1 calc R U . . .
C36 C 0.4079(6) 0.2212(4) 0.09871(19) 0.0421(10) Uani 1 1 d . . . . .
H36A H 0.341390 0.176890 0.079894 0.063 Uiso 1 1 calc R U . . .
H36B H 0.514548 0.182086 0.108610 0.063 Uiso 1 1 calc R U . . .
H36C H 0.436335 0.292774 0.070802 0.063 Uiso 1 1 calc R U . . .
C37A C 0.8175(10) 0.9459(5) 0.0834(3) 0.0824(19) Uani 0.888(3) 1 d D . P A 1
H37A H 0.773701 0.954616 0.124282 0.099 Uiso 0.888(3) 1 calc R U P A 1
H37B H 0.942539 0.929843 0.081466 0.099 Uiso 0.888(3) 1 calc R U P A 1
Cl1A Cl 0.7833(5) 1.06687(19) 0.03084(11) 0.1167(11) Uani 0.888(3) 1 d D . P A 1
Cl2A Cl 0.7073(3) 0.8336(2) 0.06788(12) 0.0973(7) Uani 0.888(3) 1 d D . P A 1
C37B C 0.8175(10) 0.9459(5) 0.0834(3) 0.0824(19) Uani 0.112(3) 1 d D . P A 2
H37C H 0.905899 0.887069 0.089504 0.099 Uiso 0.112(3) 1 calc R U P A 2
H37D H 0.750548 0.946490 0.122920 0.099 Uiso 0.112(3) 1 calc R U P A 2
Cl1B Cl 0.922(3) 1.0799(12) 0.0510(9) 0.1167(11) Uani 0.112(3) 1 d D . P A 2
Cl2B Cl 0.683(2) 0.9188(16) 0.0362(9) 0.0973(7) Uani 0.112(3) 1 d D . P A 2
C26 C 1.2121(5) 0.6234(3) 0.05437(18) 0.0352(8) Uani 1 1 d . . . . .
C25 C 1.2250(5) 0.5326(4) 0.02990(16) 0.0325(8) Uani 1 1 d . . . . .
C24 C 1.1122(5) 0.4453(3) 0.05329(16) 0.0305(8) Uani 1 1 d . . . . .
C23 C 0.9863(5) 0.4465(3) 0.10148(16) 0.0281(7) Uani 1 1 d . . . . .
C22 C 0.9669(5) 0.5393(3) 0.12521(16) 0.0289(7) Uani 1 1 d . . . . .
C21 C 0.7270(5) 0.5598(3) 0.27627(17) 0.0319(8) Uani 1 1 d . . . . .
C20 C 0.8579(5) 0.5478(3) 0.23156(18) 0.0323(8) Uani 1 1 d . . . . .
C9 C 0.3955(5) 0.1967(3) 0.43183(16) 0.0283(7) Uani 1 1 d . . . . .
F9 F 0.0738(4) 0.4132(2) 0.40849(13) 0.0541(7) Uani 1 1 d . . . . .
C8 C 0.5111(5) 0.2795(3) 0.43033(18) 0.0336(8) Uani 1 1 d . . . . .
F8 F 0.0273(4) 0.5978(2) 0.45231(13) 0.0555(7) Uani 1 1 d . . . . .
C7 C 0.5037(5) 0.3323(3) 0.47649(19) 0.0348(8) Uani 1 1 d . . . . .
F7 F 0.2276(4) 0.7768(2) 0.40270(12) 0.0524(7) Uani 1 1 d . . . . .
C6 C 0.3771(5) 0.3046(3) 0.52515(18) 0.0340(8) Uani 1 1 d . . . . .
F6 F 0.6375(3) 0.3088(2) 0.38426(12) 0.0457(6) Uani 1 1 d . . . . .
C5 C 0.2611(5) 0.2225(3) 0.52684(16) 0.0301(8) Uani 1 1 d . . . . .
F5 F 0.6204(3) 0.4095(2) 0.47467(13) 0.0495(6) Uani 1 1 d . . . . .
C4 C 0.2650(5) 0.1672(3) 0.48112(16) 0.0275(7) Uani 1 1 d . . . . .
F4 F 0.3684(4) 0.3551(2) 0.57025(11) 0.0467(6) Uani 1 1 d . . . . .
C11 C 0.2565(6) 0.6856(3) 0.38086(18) 0.0367(9) Uani 1 1 d . . . . .
F11 F 0.3652(3) 0.5984(2) 0.19332(11) 0.0458(6) Uani 1 1 d . . . . .
C10 C 0.3860(5) 0.6838(3) 0.33422(17) 0.0303(8) Uani 1 1 d . . . . .
F10 F 0.3268(3) 0.4060(2) 0.31796(12) 0.0453(6) Uani 1 1 d . . . . .
C12 C 0.1516(6) 0.5952(4) 0.40677(18) 0.0382(9) Uani 1 1 d . . . . .
F12 F 0.6178(3) 0.5740(2) 0.10748(10) 0.0442(6) Uani 1 1 d . . . . .
C14 C 0.3062(5) 0.4986(3) 0.33864(18) 0.0328(8) Uani 1 1 d . . . . .
F14 F 1.0187(3) 0.5304(3) 0.24544(11) 0.0466(6) Uani 1 1 d . . . . .
C13 C 0.1749(6) 0.5009(3) 0.38505(19) 0.0374(9) Uani 1 1 d . . . . .
F13 F 0.7648(3) 0.5550(3) 0.33123(11) 0.0476(6) Uani 1 1 d . . . . .
F15 F 1.0706(3) 0.7168(2) 0.12351(12) 0.0469(6) Uani 1 1 d . . . . .
C15 C 0.4154(5) 0.5883(3) 0.31316(16) 0.0286(7) Uani 1 1 d . . . . .
F16 F 1.3227(4) 0.7071(2) 0.03321(13) 0.0515(7) Uani 1 1 d . . . . .
C16 C 0.5572(5) 0.5780(3) 0.26483(16) 0.0281(7) Uani 1 1 d . . . . .
C19 C 0.8262(5) 0.5513(3) 0.17348(16) 0.0282(7) Uani 1 1 d . . . . .
C18 C 0.6577(5) 0.5686(3) 0.16249(17) 0.0318(8) Uani 1 1 d . . . . .
F18 F 1.1305(3) 0.3586(2) 0.02756(11) 0.0411(5) Uani 1 1 d . . . . .
C17 C 0.5268(5) 0.5816(3) 0.20696(18) 0.0307(8) Uani 1 1 d . . . . .
F17 F 1.3457(3) 0.5306(2) -0.01681(11) 0.0453(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'
N N 0.0311 0.0180 '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'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 12 40 0.0216
13 0 25 0.0720
13 0 -21 0.0737
0 12 -35 0.0211
0 -12 35 0.0328
0 -12 -40 0.0271
-8 -20 -6 0.0366
-1 0 -1 0.1208
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
C29 N1 C31 119.9(4) . . ?
C29 N1 C32 120.1(4) . . ?
C31 N1 C32 119.6(4) . . ?
F1 C1 C2 118.4(3) . . ?
F1 C1 C3 119.9(3) . 2_556 ?
C2 C1 C3 121.6(4) . 2_556 ?
F2 C2 C1 118.4(3) . . ?
F2 C2 C3 119.8(3) . . ?
C1 C2 C3 121.7(3) . . ?
C30 N2 C34 121.6(4) . . ?
C30 N2 C33 119.8(4) . . ?
C34 N2 C33 118.4(4) . . ?
C28 N3 C36 118.8(4) . . ?
C28 N3 C35 118.0(3) . . ?
C36 N3 C35 118.9(3) . . ?
C1 C3 C2 116.7(3) 2_556 . ?
C1 C3 C4 122.2(3) 2_556 . ?
C2 C3 C4 120.8(3) . . ?
F15 C27 C26 117.6(4) . . ?
F15 C27 C22 120.1(3) . . ?
C26 C27 C22 122.2(4) . . ?
N3 C28 C29 149.9(4) . . ?
N3 C28 C30 149.5(4) . . ?
C29 C28 C30 60.3(3) . . ?
N1 C29 C28 149.8(4) . . ?
N1 C29 C30 150.0(4) . . ?
C28 C29 C30 60.2(3) . . ?
N2 C30 C28 151.1(4) . . ?
N2 C30 C29 149.4(4) . . ?
C28 C30 C29 59.5(3) . . ?
N1 C31 H31A 109.5 . . ?
N1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N1 C32 H32A 109.5 . . ?
N1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N2 C33 H33A 109.5 . . ?
N2 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N2 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N2 C34 H34A 109.5 . . ?
N2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N3 C35 H35A 109.5 . . ?
N3 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N3 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N3 C36 H36A 109.5 . . ?
N3 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N3 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Cl1A C37A Cl2A 109.4(4) . . ?
Cl1A C37A H37A 109.8 . . ?
Cl2A C37A H37A 109.8 . . ?
Cl1A C37A H37B 109.8 . . ?
Cl2A C37A H37B 109.8 . . ?
H37A C37A H37B 108.2 . . ?
Cl2B C37B Cl1B 109.9(9) . . ?
Cl2B C37B H37C 109.7 . . ?
Cl1B C37B H37C 109.7 . . ?
Cl2B C37B H37D 109.7 . . ?
Cl1B C37B H37D 109.7 . . ?
H37C C37B H37D 108.2 . . ?
F16 C26 C25 120.4(4) . . ?
F16 C26 C27 120.7(4) . . ?
C25 C26 C27 118.9(4) . . ?
F17 C25 C26 119.5(4) . . ?
F17 C25 C24 120.8(4) . . ?
C26 C25 C24 119.7(3) . . ?
F18 C24 C25 117.3(3) . . ?
F18 C24 C23 121.3(4) . . ?
C25 C24 C23 121.4(3) . . ?
C24 C23 C22 119.6(4) . . ?
C24 C23 I3 118.5(3) . . ?
C22 C23 I3 121.6(3) . . ?
C23 C22 C27 118.0(3) . . ?
C23 C22 C19 123.1(3) . . ?
C27 C22 C19 118.8(3) . . ?
F13 C21 C20 119.1(4) . . ?
F13 C21 C16 119.5(3) . . ?
C20 C21 C16 121.4(3) . . ?
F14 C20 C21 118.5(3) . . ?
F14 C20 C19 119.8(3) . . ?
C21 C20 C19 121.7(4) . . ?
C8 C9 C4 119.5(3) . . ?
C8 C9 I1 116.7(3) . . ?
C4 C9 I1 123.8(3) . . ?
F6 C8 C7 117.6(4) . . ?
F6 C8 C9 120.8(3) . . ?
C7 C8 C9 121.6(4) . . ?
F5 C7 C8 120.2(4) . . ?
F5 C7 C6 119.9(4) . . ?
C8 C7 C6 119.9(4) . . ?
F4 C6 C7 120.5(4) . . ?
F4 C6 C5 120.6(4) . . ?
C7 C6 C5 118.9(3) . . ?
F3 C5 C6 117.6(3) . . ?
F3 C5 C4 119.6(3) . . ?
C6 C5 C4 122.8(4) . . ?
C5 C4 C9 117.4(3) . . ?
C5 C4 C3 117.5(3) . . ?
C9 C4 C3 125.1(3) . . ?
F7 C11 C10 120.7(4) . . ?
F7 C11 C12 117.6(3) . . ?
C10 C11 C12 121.7(4) . . ?
C11 C10 C15 119.7(4) . . ?
C11 C10 I2 118.2(3) . . ?
C15 C10 I2 121.9(3) . . ?
F8 C12 C11 121.1(4) . . ?
F8 C12 C13 119.5(4) . . ?
C11 C12 C13 119.5(4) . . ?
F10 C14 C13 118.0(4) . . ?
F10 C14 C15 119.8(3) . . ?
C13 C14 C15 122.2(4) . . ?
F9 C13 C12 120.7(4) . . ?
F9 C13 C14 120.4(4) . . ?
C12 C13 C14 118.8(4) . . ?
C10 C15 C14 118.1(3) . . ?
C10 C15 C16 123.0(3) . . ?
C14 C15 C16 118.9(3) . . ?
C17 C16 C21 116.6(3) . . ?
C17 C16 C15 121.9(3) . . ?
C21 C16 C15 121.5(3) . . ?
C18 C19 C20 116.7(3) . . ?
C18 C19 C22 121.5(3) . . ?
C20 C19 C22 121.8(3) . . ?
F12 C18 C19 120.0(3) . . ?
F12 C18 C17 118.3(3) . . ?
C19 C18 C17 121.7(3) . . ?
F11 C17 C18 118.8(3) . . ?
F11 C17 C16 119.2(3) . . ?
C18 C17 C16 122.0(4) . . ?
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
I1 C9 2.096(3) . ?
F1 C1 1.339(4) . ?
N1 C29 1.328(6) . ?
N1 C31 1.454(6) . ?
N1 C32 1.460(6) . ?
C1 C2 1.382(5) . ?
C1 C3 1.385(5) 2_556 ?
I2 C10 2.115(4) . ?
F2 C2 1.339(4) . ?
C2 C3 1.388(6) . ?
N2 C30 1.318(5) . ?
N2 C34 1.445(6) . ?
N2 C33 1.457(6) . ?
N3 C28 1.324(5) . ?
N3 C36 1.459(5) . ?
N3 C35 1.459(6) . ?
F3 C5 1.342(4) . ?
I3 C23 2.110(4) . ?
C3 C4 1.487(5) . ?
C27 F15 1.341(5) . ?
C27 C26 1.383(6) . ?
C27 C22 1.392(6) . ?
C28 C29 1.378(6) . ?
C28 C30 1.387(6) . ?
C29 C30 1.390(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37A Cl1A 1.736(7) . ?
C37A Cl2A 1.796(7) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C37B Cl2B 1.714(13) . ?
C37B Cl1B 1.829(13) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C26 F16 1.333(5) . ?
C26 C25 1.373(6) . ?
C25 F17 1.336(4) . ?
C25 C24 1.380(6) . ?
C24 F18 1.345(4) . ?
C24 C23 1.383(5) . ?
C23 C22 1.387(5) . ?
C22 C19 1.485(5) . ?
C21 F13 1.332(5) . ?
C21 C20 1.381(5) . ?
C21 C16 1.393(6) . ?
C20 F14 1.341(5) . ?
C20 C19 1.390(5) . ?
C9 C8 1.385(5) . ?
C9 C4 1.406(5) . ?
F9 C13 1.329(5) . ?
C8 F6 1.339(5) . ?
C8 C7 1.373(6) . ?
F8 C12 1.336(5) . ?
C7 F5 1.337(5) . ?
C7 C6 1.376(6) . ?
F7 C11 1.347(5) . ?
C6 F4 1.332(5) . ?
C6 C5 1.380(6) . ?
C5 C4 1.387(5) . ?
C11 C10 1.377(5) . ?
C11 C12 1.380(6) . ?
F11 C17 1.344(5) . ?
C10 C15 1.389(5) . ?
F10 C14 1.346(5) . ?
C12 C13 1.380(6) . ?
F12 C18 1.337(4) . ?
C14 C13 1.383(6) . ?
C14 C15 1.390(6) . ?
C15 C16 1.486(5) . ?
C16 C17 1.382(5) . ?
C19 C18 1.379(6) . ?
C18 C17 1.381(5) . ?
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
-0.0019 12.0183 39.9796 -0.9050 1.8163 -1.9744
12.9763 -0.0143 24.9782 1.4978 2.4867 -0.0156
12.9995 -0.0354 -20.9765 3.0482 -0.2019 0.6836
0.0360 11.9838 -34.9467 1.6228 -2.5674 -0.8345
-0.0360 -11.9838 34.9467 -1.6228 2.5674 0.8345
0.0019 -12.0183 -39.9796 0.9050 -1.8163 1.9744
-8.0207 -19.9868 -6.0274 -1.9767 -0.1123 2.1444
-0.5897 0.0002 -0.8891 -0.0764 -0.0986 -0.0030
