#------------------------------------------------------------------------------
#$Date: 2022-05-17 00:57:35 +0300 (Tue, 17 May 2022) $
#$Revision: 275458 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/01/7130106.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_7130106
loop_
_publ_author_name
'Larsen, Eric S.'
'Ahumada, Guillermo'
'Sultane, Prakash R.'
'Bielawski, Christopher W.'
_publ_section_title
;
 Stereoelectronically-induced allosteric binding: shape complementarity
 promotes positive cooperativity in fullerene/buckybowl complexes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC01908F
_journal_year                    2022
_chemical_formula_moiety         '2(C38 H23 N), C60, [+ solvent]'
_chemical_formula_sum            'C136 H46 N2'
_chemical_formula_weight         1707.75
_chemical_name_systematic        C136H46N2
_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             2020-09-05
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2021-10-14 deposited with the CCDC.	2022-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                94.2110(10)
_cell_angle_beta                 108.4190(10)
_cell_angle_gamma                111.7000(10)
_cell_formula_units_Z            1
_cell_length_a                   11.11500(10)
_cell_length_b                   12.5618(2)
_cell_length_c                   16.5098(2)
_cell_measurement_reflns_used    32765
_cell_measurement_temperature    123.0
_cell_measurement_theta_max      73.0080
_cell_measurement_theta_min      4.3240
_cell_volume                     1984.20(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      123.0
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -46.00  34.00   0.25   25.00    --    0.00 -77.00-150.00  320
  2  ω    -33.00  36.00   0.25   25.00    --    0.00 -82.00 120.00  276
  3  ω    -28.00  89.00   0.25   25.00    --    0.00  57.00  60.00  468
  4  ω    -33.00  36.00   0.25   25.00    --    0.00 -82.00  60.00  276
  5  ω    -89.00  27.00   0.25   25.00    --    0.00 -38.00 -30.00  464
  6  ω    -33.00  36.00   0.25   25.00    --    0.00 -82.00 -60.00  276
  7  ω      8.00 129.00   0.25   25.00    --   97.60 -30.00 -60.00  484
  8  ω     87.00 187.00   0.25   25.00    --   97.60  82.00 120.00  400
  9  ω     79.00 187.00   0.25   25.00    --   97.60  77.00   0.00  432
 10  ω     66.00 187.00   0.25   25.00    --   97.60  30.00  60.00  484
 11  ω      8.00 134.00   0.25   25.00    --   97.60 -82.00  30.00  504
 12  ω      8.00 134.00   0.25   25.00    --   97.60 -82.00 -60.00  504
 13  ω     87.00 187.00   0.25   25.00    --   97.60  82.00-180.00  400
 14  ω      8.00 134.00   0.25   25.00    --   97.60 -82.00 120.00  504
 15  ω     87.00 187.00   0.25   25.00    --   97.60  82.00-150.00  400
 16  ω      8.00 134.00   0.25   25.00    --   97.60 -82.00  60.00  504
 17  ω      8.00 134.00   0.25   25.00    --   97.60 -82.00 -90.00  504
 18  ω     66.00 187.00   0.25   25.00    --   97.60  30.00 150.00  484
 19  ω      8.00 127.00   0.25   25.00    --   97.60 -61.00-180.00  476
 20  ω      8.00 134.00   0.25   25.00    --   97.60 -82.00   0.00  504
 21  ω      8.00 134.00   0.25   25.00    --   97.60 -82.00-180.00  504
 22  ω      8.00 134.00   0.25   25.00    --   97.60 -82.00 150.00  504
 23  ω     79.00 187.00   0.25   25.00    --   97.60  77.00 -90.00  432
 24  ω    -89.00  27.00   0.25   25.00    --    0.00 -38.00-180.00  464
 25  ω    -33.00  36.00   0.25   25.00    --    0.00 -82.00 150.00  276
 26  ω    -33.00  36.00   0.25   25.00    --    0.00 -82.00-120.00  276
 27  ω    -27.00  89.00   0.25   25.00    --    0.00  38.00-150.00  464
 28  ω     42.00 187.00   0.25   25.00    --   97.60  15.00 -90.00  580
 29  ω     71.00 187.00   0.25   25.00    --   97.60  45.00  90.00  464
 30  ω     66.00 187.00   0.25   25.00    --   97.60  30.00   0.00  484
 31  ω     68.00 112.00   0.25   25.00    --   97.60  61.00 150.00  176
 32  ω     66.00 187.00   0.25   25.00    --   97.60  30.00 -60.00  484
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLab P200'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0787287000
_diffrn_orient_matrix_UB_12      0.0369283000
_diffrn_orient_matrix_UB_13      0.0998255000
_diffrn_orient_matrix_UB_21      -0.1347160000
_diffrn_orient_matrix_UB_22      -0.0087677000
_diffrn_orient_matrix_UB_23      0.0124923000
_diffrn_orient_matrix_UB_31      -0.0379713000
_diffrn_orient_matrix_UB_32      -0.1297398000
_diffrn_orient_matrix_UB_33      0.0049194000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0894
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            41799
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.585
_diffrn_reflns_theta_min         2.889
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_T_max  0.591
_exptl_absorpt_correction_T_min  0.227
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'Abscor. T. Higashi (2001). The Rigaku Corporation, Tokyo, Japan'
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_description       block
_exptl_crystal_F_000             876
_exptl_crystal_preparation
'The ompounds used for this analysis were prepared following known literature procedures.'
_exptl_crystal_recrystallization_method
'Slow evaporation of a concentrated chlorobenzene solution containing azacorannulane and buckminster fullerene in a two-to-one ratio, respectively.'
_exptl_crystal_size_max          0.315
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.043
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         7843
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0781
_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)+(0.1635P)²+1.0251P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2353
_refine_ls_wR_factor_ref         0.2371
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7510
_reflns_number_total             7843
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc01908f2.cif
_cod_data_source_block           exp_54
_cod_original_cell_volume        1984.19(5)
_cod_database_code               7130106
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C142 H51 N2 Cl1 '
_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   0.973
_shelx_estimated_absorpt_t_min   0.825
_reflns_odcompleteness_completeness 99.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8A(H00A), C10A(H00J), C33A(H00L), C15A(H00N), C31A(H00O), C27A(H00P),
 C19A(H00S), C32A(H00T), C21A(H00U), C25A(H00V), C13A(H00W), C26A(H00X),
 C20A(H00Z), C14A(H010)
2.b Idealised Me refined as rotating group:
 C37A(H01A,H01B,H01C), C39A(H01D,H01E,H01F), C38A(H01G,H01H,H01I)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 58 electrons were 
found in a volume of 275Å³ in 3 voids per unit cell. 
This is consistent with the presence of 
1[C6H5Cl] per Asymmetric Unit 
which account for 58 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_completion    2020-04-28
_olex2_date_sample_data_collection 2020-04-27
_olex2_date_sample_submission    2020-04-23
_olex2_exptl_crystal_mounting_method
'A crystal was mounted on a loop and placed on the goniometer.'
_olex2_submission_original_sample_id exp_54
_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 3.979
_oxdiff_exptl_absorpt_empirical_full_min 0.118
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
N001 N 0.60603(17) 0.64690(14) 0.12339(10) 0.0227(3) Uani 1 1 d . . . . .
C002 C 0.6338(2) 0.82403(17) 0.18313(12) 0.0237(4) Uani 1 1 d . . . . .
C003 C 0.4764(2) 0.64754(17) 0.10100(11) 0.0225(4) Uani 1 1 d . . . . .
C004 C 0.4921(2) 0.75644(17) 0.13632(12) 0.0236(4) Uani 1 1 d . . . . .
C005 C 0.6269(2) 0.54582(17) 0.12911(12) 0.0232(4) Uani 1 1 d . . . . .
C006 C 0.3549(2) 0.54551(17) 0.07970(11) 0.0238(4) Uani 1 1 d . . . . .
C007 C 0.3869(2) 0.77348(18) 0.15708(12) 0.0256(4) Uani 1 1 d . . . . .
C008 C 0.5816(2) 0.94666(17) 0.27362(13) 0.0262(4) Uani 1 1 d . . . . .
C009 C 0.8964(2) 0.87216(18) 0.30657(13) 0.0263(4) Uani 1 1 d . . . . .
C00A C 0.5349(2) 0.33723(18) 0.09925(12) 0.0255(4) Uani 1 1 d . . . . .
H00A H 0.458993 0.262236 0.075018 0.031 Uiso 1 1 calc R U . . .
C00B C 0.4293(2) 0.87683(18) 0.22031(13) 0.0268(4) Uani 1 1 d . . . . .
C00C C 0.8296(2) 0.76971(17) 0.23832(12) 0.0247(4) Uani 1 1 d . . . . .
C00D C 0.7028(2) 0.75487(17) 0.17544(12) 0.0235(4) Uani 1 1 d . . . . .
C00E C 0.3657(2) 0.43631(17) 0.06913(12) 0.0240(4) Uani 1 1 d . . . . .
C00F C 0.5079(2) 0.43783(17) 0.09429(12) 0.0237(4) Uani 1 1 d . . . . .
C00G C 0.2528(2) 0.67801(18) 0.12605(12) 0.0254(4) Uani 1 1 d . . . . .
C00H C 0.2370(2) 0.56024(18) 0.08655(12) 0.0251(4) Uani 1 1 d . . . . .
C00I C 0.8211(2) 0.94527(17) 0.31733(13) 0.0261(4) Uani 1 1 d . . . . .
C00J C 0.7805(2) 0.45382(18) 0.18015(13) 0.0269(4) Uani 1 1 d . . . . .
H00J H 0.870958 0.457638 0.209680 0.032 Uiso 1 1 calc R U . . .
C00K C 0.8672(2) 0.67310(18) 0.23837(12) 0.0255(4) Uani 1 1 d . . . . .
C00L C 0.2428(2) 0.33607(18) 0.04977(13) 0.0275(4) Uani 1 1 d . . . . .
H00L H 0.241809 0.260432 0.038470 0.033 Uiso 1 1 calc R U . . .
C00M C 0.6689(2) 0.34352(18) 0.13845(12) 0.0266(4) Uani 1 1 d . . . . .
C00N C 1.0252(2) 0.88536(19) 0.36817(13) 0.0288(4) Uani 1 1 d . . . . .
H00N H 1.080655 0.954888 0.412576 0.035 Uiso 1 1 calc R U . . .
C00O C 0.1178(2) 0.45587(19) 0.06761(13) 0.0284(4) Uani 1 1 d . . . . .
H00O H 0.034251 0.458996 0.068759 0.034 Uiso 1 1 calc R U . . .
C00P C 0.1499(2) 0.70162(19) 0.14541(13) 0.0285(4) Uani 1 1 d . . . . .
H00P H 0.056718 0.643434 0.124308 0.034 Uiso 1 1 calc R U . . .
C00Q C 0.7619(2) 0.55746(18) 0.17931(12) 0.0249(4) Uani 1 1 d . . . . .
C00R C 0.6826(2) 0.91282(17) 0.25649(13) 0.0246(4) Uani 1 1 d . . . . .
C00S C 0.8649(2) 1.03336(18) 0.39062(13) 0.0292(4) Uani 1 1 d . . . . .
H00S H 0.957802 1.062875 0.431879 0.035 Uiso 1 1 calc R U . . .
C00T C 0.1210(2) 0.34738(18) 0.04705(13) 0.0294(4) Uani 1 1 d . . . . .
H00T H 0.037022 0.278396 0.030549 0.035 Uiso 1 1 calc R U . . .
C00U C 0.6327(2) 1.03241(18) 0.34886(14) 0.0298(4) Uani 1 1 d . . . . .
H00U H 0.571755 1.060194 0.363285 0.036 Uiso 1 1 calc R U . . .
C00V C 0.3210(2) 0.89467(19) 0.23584(14) 0.0303(4) Uani 1 1 d . . . . .
H00V H 0.340519 0.964442 0.273909 0.036 Uiso 1 1 calc R U . . .
C00W C 0.9926(2) 0.69033(19) 0.30376(13) 0.0288(4) Uani 1 1 d . . . . .
H00W H 1.024146 0.629501 0.307148 0.035 Uiso 1 1 calc R U . . .
C00X C 0.1837(2) 0.80982(19) 0.19534(14) 0.0307(5) Uani 1 1 d . . . . .
H00X H 0.110620 0.826923 0.202288 0.037 Uiso 1 1 calc R U . . .
C00Y C 0.6993(2) 0.23399(19) 0.14193(14) 0.0300(5) Uani 1 1 d . . . . .
C00Z C 0.7732(2) 1.07801(18) 0.40344(14) 0.0313(5) Uani 1 1 d . . . . .
H00Z H 0.807564 1.141984 0.451163 0.038 Uiso 1 1 calc R U . . .
C010 C 1.0712(2) 0.7970(2) 0.36407(13) 0.0309(5) Uani 1 1 d . . . . .
H010 H 1.160623 0.809944 0.404315 0.037 Uiso 1 1 calc R U . . .
C011 C 0.4827(3) 0.5922(2) 0.70205(14) 0.0390(6) Uani 1 1 d . . . . .
C012 C 0.2816(3) 0.2257(2) 0.52377(17) 0.0400(6) Uani 1 1 d . . . . .
C013 C 0.4948(3) 0.6942(2) 0.66399(15) 0.0396(6) Uani 1 1 d . . . . .
C014 C 0.6370(3) 0.7517(2) 0.66829(15) 0.0406(6) Uani 1 1 d . . . . .
C015 C 0.3606(3) 0.4903(2) 0.66615(15) 0.0400(6) Uani 1 1 d . . . . .
C016 C 0.4960(3) 0.3712(2) 0.68324(16) 0.0427(6) Uani 1 1 d . . . . .
C017 C 0.3831(3) 0.4143(2) 0.26995(13) 0.0388(5) Uani 1 1 d . . . . .
C018 C 0.3693(3) 0.3775(2) 0.65721(16) 0.0410(6) Uani 1 1 d . . . . .
C019 C 0.1878(3) 0.3288(2) 0.31987(15) 0.0424(6) Uani 1 1 d . . . . .
C01A C 0.2467(3) 0.4859(2) 0.59115(16) 0.0411(6) Uani 1 1 d . . . . .
C01B C 0.4138(3) 0.7419(2) 0.52064(17) 0.0441(6) Uani 1 1 d . . . . .
C01C C 0.7747(3) 0.2332(2) 0.23674(15) 0.0387(5) Uani 1 1 d . . . . .
H01A H 0.862022 0.304123 0.262328 0.058 Uiso 1 1 calc R U . . .
H01B H 0.795255 0.163740 0.238611 0.058 Uiso 1 1 calc R U . . .
H01C H 0.715292 0.231134 0.270115 0.058 Uiso 1 1 calc R U . . .
C01D C 0.2875(3) 0.3151(2) 0.29100(14) 0.0418(6) Uani 1 1 d . . . . .
C01E C 0.6628(3) 0.80213(19) 0.59998(17) 0.0418(6) Uani 1 1 d . . . . .
C01F C 0.3371(3) 0.6529(2) 0.36584(16) 0.0422(6) Uani 1 1 d . . . . .
C01G C 0.1604(3) 0.2762(2) 0.39067(17) 0.0427(6) Uani 1 1 d . . . . .
C01H C 0.1354(2) 0.3561(2) 0.44490(18) 0.0435(6) Uani 1 1 d . . . . .
C01I C 0.3762(3) 0.5217(2) 0.27962(14) 0.0419(6) Uani 1 1 d . . . . .
C01J C 0.3859(3) 0.6902(2) 0.59173(17) 0.0423(6) Uani 1 1 d . . . . .
C01K C 0.2578(3) 0.3033(2) 0.57491(17) 0.0437(6) Uani 1 1 d . . . . .
C01L C 0.2330(3) 0.2122(2) 0.42985(17) 0.0425(6) Uani 1 1 d . . . . .
C01M C 0.2584(3) 0.5824(3) 0.55448(17) 0.0439(6) Uani 1 1 d . . . . .
C01N C 0.3042(3) 0.6678(2) 0.43981(18) 0.0440(6) Uani 1 1 d . . . . .
C01O C 0.4168(3) 0.2198(2) 0.55281(17) 0.0427(6) Uani 1 1 d . . . . .
C01P C 0.1809(3) 0.4421(2) 0.32920(16) 0.0437(6) Uani 1 1 d . . . . .
C01Q C 0.1485(3) 0.4595(3) 0.40673(18) 0.0464(6) Uani 1 1 d . . . . .
C01R C 0.2731(3) 0.5368(3) 0.30960(16) 0.0447(6) Uani 1 1 d . . . . .
C01S C 0.5208(3) 0.2906(2) 0.62974(16) 0.0429(6) Uani 1 1 d . . . . .
C01T C 0.2087(3) 0.5698(3) 0.46012(18) 0.0449(6) Uani 1 1 d . . . . .
C01U C 0.5491(3) 0.7974(2) 0.52471(17) 0.0422(6) Uani 1 1 d . . . . .
C01V C 0.1834(3) 0.3696(2) 0.53463(18) 0.0446(6) Uani 1 1 d . . . . .
C01W C 0.5670(3) 0.1206(2) 0.10322(19) 0.0477(6) Uani 1 1 d . . . . .
H01D H 0.506561 0.117047 0.136121 0.072 Uiso 1 1 calc R U . . .
H01E H 0.591558 0.053299 0.106742 0.072 Uiso 1 1 calc R U . . .
H01F H 0.517803 0.118551 0.041902 0.072 Uiso 1 1 calc R U . . .
C01X C 0.7948(4) 0.2383(3) 0.0912(2) 0.0619(9) Uani 1 1 d . . . . .
H01G H 0.747969 0.239291 0.030244 0.093 Uiso 1 1 calc R U . . .
H01H H 0.815659 0.169064 0.093379 0.093 Uiso 1 1 calc R U . . .
H01I H 0.881811 0.309414 0.117715 0.093 Uiso 1 1 calc R 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'
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
1 -8 3 0.0579
2 -2 -10 0.0636
0 7 -5 0.0559
-2 1 11 0.0594
0 -8 2 0.0598
6 -6 0 0.1238
0 7 -3 0.0565
1 -8 2 0.0576
0 0 10 0.0271
-1 7 2 0.0499
0 0 -10 0.0235
-6 -1 4 0.1264
-6 6 1 0.0940
0 8 -3 0.0541
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
C003 N001 C005 122.68(17) . . ?
C003 N001 C00D 107.97(16) . . ?
C005 N001 C00D 122.76(17) . . ?
C00D C002 C004 107.29(17) . . ?
C00D C002 C00R 122.51(18) . . ?
C00R C002 C004 122.48(18) . . ?
N001 C003 C004 108.44(17) . . ?
N001 C003 C006 122.73(18) . . ?
C004 C003 C006 123.93(18) . . ?
C002 C004 C007 123.29(18) . . ?
C003 C004 C002 107.88(18) . . ?
C003 C004 C007 122.10(18) . . ?
N001 C005 C00F 117.33(18) . . ?
N001 C005 C00Q 117.68(18) . . ?
C00Q C005 C00F 124.41(18) . . ?
C003 C006 C00E 117.47(18) . . ?
C003 C006 C00H 116.36(18) . . ?
C00E C006 C00H 125.07(18) . . ?
C004 C007 C00B 116.63(18) . . ?
C004 C007 C00G 117.53(18) . . ?
C00G C007 C00B 124.83(18) . . ?
C00R C008 C00B 119.64(17) . . ?
C00U C008 C00B 124.06(19) . . ?
C00U C008 C00R 115.51(19) . . ?
C00C C009 C00I 120.32(18) . . ?
C00N C009 C00C 114.63(18) . . ?
C00N C009 C00I 124.28(18) . . ?
C00F C00A H00A 118.8 . . ?
C00M C00A H00A 118.8 . . ?
C00M C00A C00F 122.34(19) . . ?
C007 C00B C008 119.31(18) . . ?
C00V C00B C007 115.17(19) . . ?
C00V C00B C008 124.84(18) . . ?
C00D C00C C009 116.12(18) . . ?
C00D C00C C00K 117.68(18) . . ?
C00K C00C C009 125.08(19) . . ?
N001 C00D C00C 122.30(18) . . ?
C002 C00D N001 108.39(17) . . ?
C002 C00D C00C 123.42(18) . . ?
C006 C00E C00F 118.21(17) . . ?
C00L C00E C006 116.01(18) . . ?
C00L C00E C00F 124.89(18) . . ?
C005 C00F C00E 119.83(17) . . ?
C00A C00F C005 115.22(18) . . ?
C00A C00F C00E 124.15(18) . . ?
C007 C00G C00H 118.82(18) . . ?
C00P C00G C007 115.11(18) . . ?
C00P C00G C00H 125.62(19) . . ?
C006 C00H C00G 119.94(18) . . ?
C00O C00H C006 115.03(18) . . ?
C00O C00H C00G 124.22(18) . . ?
C00R C00I C009 118.83(18) . . ?
C00S C00I C009 125.08(19) . . ?
C00S C00I C00R 115.24(19) . . ?
C00M C00J H00J 119.1 . . ?
C00Q C00J H00J 119.1 . . ?
C00Q C00J C00M 121.83(19) . . ?
C00C C00K C00Q 118.39(18) . . ?
C00W C00K C00C 115.89(18) . . ?
C00W C00K C00Q 124.95(19) . . ?
C00E C00L H00L 120.1 . . ?
C00E C00L C00T 119.75(19) . . ?
C00T C00L H00L 120.1 . . ?
C00A C00M C00J 119.15(19) . . ?
C00A C00M C00Y 122.52(19) . . ?
C00J C00M C00Y 118.26(19) . . ?
C009 C00N H00N 119.9 . . ?
C010 C00N C009 120.20(19) . . ?
C010 C00N H00N 119.9 . . ?
C00H C00O H00O 119.7 . . ?
C00T C00O C00H 120.52(19) . . ?
C00T C00O H00O 119.7 . . ?
C00G C00P H00P 119.9 . . ?
C00X C00P C00G 120.22(19) . . ?
C00X C00P H00P 119.9 . . ?
C005 C00Q C00K 119.47(18) . . ?
C00J C00Q C005 115.96(18) . . ?
C00J C00Q C00K 123.80(19) . . ?
C002 C00R C008 116.90(18) . . ?
C002 C00R C00I 117.19(18) . . ?
C00I C00R C008 124.61(18) . . ?
C00I C00S H00S 119.8 . . ?
C00Z C00S C00I 120.4(2) . . ?
C00Z C00S H00S 119.8 . . ?
C00L C00T H00T 118.7 . . ?
C00O C00T C00L 122.69(19) . . ?
C00O C00T H00T 118.7 . . ?
C008 C00U H00U 119.8 . . ?
C008 C00U C00Z 120.4(2) . . ?
C00Z C00U H00U 119.8 . . ?
C00B C00V H00V 120.0 . . ?
C00B C00V C00X 120.06(19) . . ?
C00X C00V H00V 120.0 . . ?
C00K C00W H00W 120.1 . . ?
C010 C00W C00K 119.8(2) . . ?
C010 C00W H00W 120.1 . . ?
C00P C00X C00V 122.67(19) . . ?
C00P C00X H00X 118.7 . . ?
C00V C00X H00X 118.7 . . ?
C00M C00Y C01X 108.68(18) . . ?
C01C C00Y C00M 109.72(17) . . ?
C01C C00Y C01X 108.5(2) . . ?
C01W C00Y C00M 112.42(19) . . ?
C01W C00Y C01C 108.08(19) . . ?
C01W C00Y C01X 109.3(2) . . ?
C00S C00Z C00U 122.58(19) . . ?
C00S C00Z H00Z 118.7 . . ?
C00U C00Z H00Z 118.7 . . ?
C00N C010 C00W 123.1(2) . . ?
C00N C010 H010 118.4 . . ?
C00W C010 H010 118.4 . . ?
C013 C011 C017 108.5(2) . 2_666 ?
C015 C011 C013 119.5(2) . . ?
C015 C011 C017 120.2(2) . 2_666 ?
C01K C012 C01L 120.3(3) . . ?
C01K C012 C01O 119.6(2) . . ?
C01L C012 C01O 107.9(2) . . ?
C011 C013 C014 107.9(2) . . ?
C01J C013 C011 120.5(2) . . ?
C01J C013 C014 119.6(2) . . ?
C013 C014 C01D 108.0(2) . 2_666 ?
C01E C014 C013 119.7(2) . . ?
C01E C014 C01D 120.3(2) . 2_666 ?
C011 C015 C018 119.1(2) . . ?
C011 C015 C01A 120.2(2) . . ?
C01A C015 C018 108.7(2) . . ?
C018 C016 C01I 119.8(2) . 2_666 ?
C018 C016 C01S 120.3(3) . . ?
C01S C016 C01I 107.7(2) . 2_666 ?
C011 C017 C01D 107.4(2) 2_666 . ?
C01I C017 C011 120.1(2) . 2_666 ?
C01I C017 C01D 120.1(2) . . ?
C015 C018 C01K 106.8(2) . . ?
C016 C018 C015 120.8(2) . . ?
C016 C018 C01K 120.2(2) . . ?
C01D C019 C01G 119.5(2) . . ?
C01D C019 C01P 119.7(2) . . ?
C01G C019 C01P 108.6(2) . . ?
C015 C01A C01V 107.8(2) . . ?
C01M C01A C015 120.4(2) . . ?
C01M C01A C01V 119.6(2) . . ?
C01N C01B C01J 108.0(2) . . ?
C01U C01B C01J 120.3(3) . . ?
C01U C01B C01N 120.3(2) . . ?
C00Y C01C H01A 109.5 . . ?
C00Y C01C H01B 109.5 . . ?
C00Y C01C H01C 109.5 . . ?
H01A C01C H01B 109.5 . . ?
H01A C01C H01C 109.5 . . ?
H01B C01C H01C 109.5 . . ?
C014 C01D C017 108.2(2) 2_666 . ?
C019 C01D C014 120.3(2) . 2_666 ?
C019 C01D C017 119.7(2) . . ?
C014 C01E C01L 119.2(3) . 2_666 ?
C014 C01E C01U 120.5(2) . . ?
C01U C01E C01L 108.3(2) . 2_666 ?
C01N C01F C01R 118.9(2) . . ?
C01N C01F C01S 120.7(3) . 2_666 ?
C01S C01F C01R 108.1(2) 2_666 . ?
C019 C01G C01H 108.2(2) . . ?
C01L C01G C019 120.3(2) . . ?
C01L C01G C01H 119.6(2) . . ?
C01G C01H C01Q 107.6(2) . . ?
C01V C01H C01G 120.7(3) . . ?
C01V C01H C01Q 119.5(2) . . ?
C017 C01I C016 119.9(2) . 2_666 ?
C017 C01I C01R 120.6(2) . . ?
C01R C01I C016 108.1(2) . 2_666 ?
C013 C01J C01B 120.2(2) . . ?
C013 C01J C01M 119.4(2) . . ?
C01B C01J C01M 108.1(2) . . ?
C012 C01K C018 119.3(3) . . ?
C012 C01K C01V 120.3(2) . . ?
C01V C01K C018 108.6(2) . . ?
C012 C01L C01E 108.3(2) . 2_666 ?
C01G C01L C012 119.5(2) . . ?
C01G C01L C01E 120.4(2) . 2_666 ?
C01A C01M C01J 120.0(2) . . ?
C01A C01M C01T 120.8(3) . . ?
C01T C01M C01J 107.2(2) . . ?
C01F C01N C01B 119.1(3) . . ?
C01F C01N C01T 120.7(3) . . ?
C01T C01N C01B 108.4(2) . . ?
C012 C01O C01U 107.8(2) . 2_666 ?
C01S C01O C012 120.4(2) . . ?
C01S C01O C01U 119.5(2) . 2_666 ?
C019 C01P C01Q 107.7(2) . . ?
C01R C01P C019 120.4(2) . . ?
C01R C01P C01Q 119.7(3) . . ?
C01P C01Q C01H 107.9(2) . . ?
C01T C01Q C01H 120.2(2) . . ?
C01T C01Q C01P 120.0(3) . . ?
C01I C01R C01F 107.9(2) . . ?
C01P C01R C01F 120.5(2) . . ?
C01P C01R C01I 119.5(2) . . ?
C01F C01S C016 108.2(2) 2_666 . ?
C01O C01S C016 120.1(3) . . ?
C01O C01S C01F 120.0(2) . 2_666 ?
C01N C01T C01M 108.3(3) . . ?
C01Q C01T C01M 119.5(3) . . ?
C01Q C01T C01N 120.3(2) . . ?
C01B C01U C01E 119.6(2) . . ?
C01B C01U C01O 120.3(2) . 2_666 ?
C01E C01U C01O 107.7(2) . 2_666 ?
C01H C01V C01A 120.4(3) . . ?
C01H C01V C01K 119.6(2) . . ?
C01K C01V C01A 108.1(2) . . ?
C00Y C01W H01D 109.5 . . ?
C00Y C01W H01E 109.5 . . ?
C00Y C01W H01F 109.5 . . ?
H01D C01W H01E 109.5 . . ?
H01D C01W H01F 109.5 . . ?
H01E C01W H01F 109.5 . . ?
C00Y C01X H01G 109.5 . . ?
C00Y C01X H01H 109.5 . . ?
C00Y C01X H01I 109.5 . . ?
H01G C01X H01H 109.5 . . ?
H01G C01X H01I 109.5 . . ?
H01H C01X H01I 109.5 . . ?
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
N001 C003 1.373(3) . ?
N001 C005 1.377(2) . ?
N001 C00D 1.379(3) . ?
C002 C004 1.394(3) . ?
C002 C00D 1.378(3) . ?
C002 C00R 1.394(3) . ?
C003 C004 1.373(3) . ?
C003 C006 1.395(3) . ?
C004 C007 1.398(3) . ?
C005 C00F 1.414(3) . ?
C005 C00Q 1.412(3) . ?
C006 C00E 1.424(3) . ?
C006 C00H 1.426(3) . ?
C007 C00B 1.427(3) . ?
C007 C00G 1.425(3) . ?
C008 C00B 1.502(3) . ?
C008 C00R 1.434(3) . ?
C008 C00U 1.390(3) . ?
C009 C00C 1.424(3) . ?
C009 C00I 1.488(3) . ?
C009 C00N 1.411(3) . ?
C00A H00A 0.9500 . ?
C00A C00F 1.405(3) . ?
C00A C00M 1.394(3) . ?
C00B C00V 1.397(3) . ?
C00C C00D 1.397(3) . ?
C00C C00K 1.423(3) . ?
C00E C00F 1.494(3) . ?
C00E C00L 1.395(3) . ?
C00G C00H 1.496(3) . ?
C00G C00P 1.402(3) . ?
C00H C00O 1.402(3) . ?
C00I C00R 1.429(3) . ?
C00I C00S 1.399(3) . ?
C00J H00J 0.9500 . ?
C00J C00M 1.408(3) . ?
C00J C00Q 1.392(3) . ?
C00K C00Q 1.498(3) . ?
C00K C00W 1.395(3) . ?
C00L H00L 0.9500 . ?
C00L C00T 1.401(3) . ?
C00M C00Y 1.534(3) . ?
C00N H00N 0.9500 . ?
C00N C010 1.389(3) . ?
C00O H00O 0.9500 . ?
C00O C00T 1.396(3) . ?
C00P H00P 0.9500 . ?
C00P C00X 1.389(3) . ?
C00S H00S 0.9500 . ?
C00S C00Z 1.393(3) . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00U C00Z 1.397(3) . ?
C00V H00V 0.9500 . ?
C00V C00X 1.400(3) . ?
C00W H00W 0.9500 . ?
C00W C010 1.392(3) . ?
C00X H00X 0.9500 . ?
C00Y C01C 1.527(3) . ?
C00Y C01W 1.524(3) . ?
C00Y C01X 1.535(3) . ?
C00Z H00Z 0.9500 . ?
C010 H010 0.9500 . ?
C011 C013 1.449(4) . ?
C011 C015 1.388(4) . ?
C011 C017 1.451(4) 2_666 ?
C012 C01K 1.395(4) . ?
C012 C01L 1.446(4) . ?
C012 C01O 1.458(4) . ?
C013 C014 1.450(4) . ?
C013 C01J 1.387(4) . ?
C014 C01D 1.452(4) 2_666 ?
C014 C01E 1.389(3) . ?
C015 C018 1.456(4) . ?
C015 C01A 1.445(4) . ?
C016 C018 1.371(4) . ?
C016 C01I 1.456(4) 2_666 ?
C016 C01S 1.452(4) . ?
C017 C01D 1.456(4) . ?
C017 C01I 1.380(4) . ?
C018 C01K 1.465(4) . ?
C019 C01D 1.395(4) . ?
C019 C01G 1.444(4) . ?
C019 C01P 1.452(4) . ?
C01A C01M 1.375(4) . ?
C01A C01V 1.458(4) . ?
C01B C01J 1.445(4) . ?
C01B C01N 1.443(4) . ?
C01B C01U 1.381(4) . ?
C01C H01A 0.9800 . ?
C01C H01B 0.9800 . ?
C01C H01C 0.9800 . ?
C01E C01L 1.455(4) 2_666 ?
C01E C01U 1.445(4) . ?
C01F C01N 1.400(3) . ?
C01F C01R 1.454(4) . ?
C01F C01S 1.447(4) 2_666 ?
C01G C01H 1.456(4) . ?
C01G C01L 1.393(4) . ?
C01H C01Q 1.465(4) . ?
C01H C01V 1.380(4) . ?
C01I C01R 1.450(4) . ?
C01J C01M 1.459(4) . ?
C01K C01V 1.436(4) . ?
C01M C01T 1.453(4) . ?
C01N C01T 1.440(4) . ?
C01O C01S 1.373(4) . ?
C01O C01U 1.468(3) 2_666 ?
C01P C01Q 1.457(4) . ?
C01P C01R 1.391(4) . ?
C01Q C01T 1.380(4) . ?
C01W H01D 0.9800 . ?
C01W H01E 0.9800 . ?
C01W H01F 0.9800 . ?
C01X H01G 0.9800 . ?
C01X H01H 0.9800 . ?
C01X H01I 0.9800 . ?
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
N001 C003 C004 C002 -1.3(2) . . . . ?
N001 C003 C004 C007 -153.29(17) . . . . ?
N001 C003 C006 C00E -9.0(3) . . . . ?
N001 C003 C006 C00H 159.60(16) . . . . ?
N001 C005 C00F C00A 178.14(15) . . . . ?
N001 C005 C00F C00E -11.7(2) . . . . ?
N001 C005 C00Q C00J -177.08(15) . . . . ?
N001 C005 C00Q C00K 12.6(2) . . . . ?
C002 C004 C007 C00B 10.2(3) . . . . ?
C002 C004 C007 C00G -158.89(18) . . . . ?
C003 N001 C005 C00F 12.4(2) . . . . ?
C003 N001 C005 C00Q -159.25(16) . . . . ?
C003 N001 C00D C002 -1.9(2) . . . . ?
C003 N001 C00D C00C 151.86(16) . . . . ?
C003 C004 C007 C00B 157.88(18) . . . . ?
C003 C004 C007 C00G -11.2(3) . . . . ?
C003 C006 C00E C00F 9.0(2) . . . . ?
C003 C006 C00E C00L 178.62(16) . . . . ?
C003 C006 C00H C00G -7.8(3) . . . . ?
C003 C006 C00H C00O -177.93(16) . . . . ?
C004 C002 C00D N001 1.1(2) . . . . ?
C004 C002 C00D C00C -152.29(17) . . . . ?
C004 C002 C00R C008 -10.7(3) . . . . ?
C004 C002 C00R C00I 156.88(18) . . . . ?
C004 C003 C006 C00E -161.35(17) . . . . ?
C004 C003 C006 C00H 7.3(3) . . . . ?
C004 C007 C00B C008 -12.5(3) . . . . ?
C004 C007 C00B C00V 176.47(17) . . . . ?
C004 C007 C00G C00H 10.0(3) . . . . ?
C004 C007 C00G C00P -177.27(16) . . . . ?
C005 N001 C003 C004 154.07(16) . . . . ?
C005 N001 C003 C006 -1.9(3) . . . . ?
C005 N001 C00D C002 -153.99(16) . . . . ?
C005 N001 C00D C00C -0.2(3) . . . . ?
C006 C003 C004 C002 154.39(18) . . . . ?
C006 C003 C004 C007 2.4(3) . . . . ?
C006 C00E C00F C005 1.2(2) . . . . ?
C006 C00E C00F C00A 170.47(17) . . . . ?
C006 C00E C00L C00T -3.8(3) . . . . ?
C006 C00H C00O C00T 2.3(3) . . . . ?
C007 C00B C00V C00X 4.6(3) . . . . ?
C007 C00G C00H C006 -0.7(3) . . . . ?
C007 C00G C00H C00O 168.51(18) . . . . ?
C007 C00G C00P C00X -3.1(3) . . . . ?
C008 C00B C00V C00X -165.91(19) . . . . ?
C008 C00U C00Z C00S -6.3(3) . . . . ?
C009 C00C C00D N001 -158.67(16) . . . . ?
C009 C00C C00D C002 -8.9(3) . . . . ?
C009 C00C C00K C00Q 159.66(17) . . . . ?
C009 C00C C00K C00W -10.8(3) . . . . ?
C009 C00I C00R C002 -9.0(3) . . . . ?
C009 C00I C00R C008 157.52(18) . . . . ?
C009 C00I C00S C00Z -165.23(19) . . . . ?
C009 C00N C010 C00W -3.4(3) . . . . ?
C00A C00M C00Y C01C -123.8(2) . . . . ?
C00A C00M C00Y C01W -3.5(3) . . . . ?
C00A C00M C00Y C01X 117.7(2) . . . . ?
C00B C007 C00G C00H -158.07(19) . . . . ?
C00B C007 C00G C00P 14.7(3) . . . . ?
C00B C008 C00R C002 7.6(3) . . . . ?
C00B C008 C00R C00I -158.94(18) . . . . ?
C00B C008 C00U C00Z 168.16(19) . . . . ?
C00B C00V C00X C00P 6.0(3) . . . . ?
C00C C009 C00I C00R -1.9(3) . . . . ?
C00C C009 C00I C00S 167.03(18) . . . . ?
C00C C009 C00N C010 -5.9(3) . . . . ?
C00C C00K C00Q C005 -3.3(2) . . . . ?
C00C C00K C00Q C00J -172.85(17) . . . . ?
C00C C00K C00W C010 0.5(3) . . . . ?
C00D N001 C003 C004 2.0(2) . . . . ?
C00D N001 C003 C006 -154.06(17) . . . . ?
C00D N001 C005 C00F 160.45(16) . . . . ?
C00D N001 C005 C00Q -11.2(2) . . . . ?
C00D C002 C004 C003 0.1(2) . . . . ?
C00D C002 C004 C007 151.70(18) . . . . ?
C00D C002 C00R C008 -156.15(18) . . . . ?
C00D C002 C00R C00I 11.5(3) . . . . ?
C00D C00C C00K C00Q -7.7(2) . . . . ?
C00D C00C C00K C00W -178.19(16) . . . . ?
C00E C006 C00H C00G 159.88(18) . . . . ?
C00E C006 C00H C00O -10.2(3) . . . . ?
C00E C00L C00T C00O -3.5(3) . . . . ?
C00F C005 C00Q C00J 11.9(3) . . . . ?
C00F C005 C00Q C00K -158.42(17) . . . . ?
C00F C00A C00M C00J 4.6(3) . . . . ?
C00F C00A C00M C00Y -178.39(16) . . . . ?
C00F C00E C00L C00T 165.10(18) . . . . ?
C00G C007 C00B C008 155.66(19) . . . . ?
C00G C007 C00B C00V -15.4(3) . . . . ?
C00G C00H C00O C00T -167.38(18) . . . . ?
C00G C00P C00X C00V -6.7(3) . . . . ?
C00H C006 C00E C00F -158.60(17) . . . . ?
C00H C006 C00E C00L 11.1(3) . . . . ?
C00H C00G C00P C00X 169.03(19) . . . . ?
C00H C00O C00T C00L 4.3(3) . . . . ?
C00I C009 C00C C00D 10.6(2) . . . . ?
C00I C009 C00C C00K -156.96(18) . . . . ?
C00I C009 C00N C010 164.02(18) . . . . ?
C00I C00S C00Z C00U 4.9(3) . . . . ?
C00J C00M C00Y C01C 53.2(2) . . . . ?
C00J C00M C00Y C01W 173.53(19) . . . . ?
C00J C00M C00Y C01X -65.3(3) . . . . ?
C00K C00C C00D N001 9.8(3) . . . . ?
C00K C00C C00D C002 159.66(18) . . . . ?
C00K C00W C010 C00N 6.3(3) . . . . ?
C00L C00E C00F C005 -167.46(17) . . . . ?
C00L C00E C00F C00A 1.8(3) . . . . ?
C00M C00A C00F C005 2.2(3) . . . . ?
C00M C00A C00F C00E -167.56(17) . . . . ?
C00M C00J C00Q C005 -4.3(3) . . . . ?
C00M C00J C00Q C00K 165.59(17) . . . . ?
C00N C009 C00C C00D -179.04(16) . . . . ?
C00N C009 C00C C00K 13.4(3) . . . . ?
C00N C009 C00I C00R -171.28(18) . . . . ?
C00N C009 C00I C00S -2.4(3) . . . . ?
C00P C00G C00H C006 -172.56(18) . . . . ?
C00P C00G C00H C00O -3.4(3) . . . . ?
C00Q C005 C00F C00A -10.8(2) . . . . ?
C00Q C005 C00F C00E 159.34(17) . . . . ?
C00Q C00J C00M C00A -3.5(3) . . . . ?
C00Q C00J C00M C00Y 179.39(16) . . . . ?
C00Q C00K C00W C010 -169.23(17) . . . . ?
C00R C002 C004 C003 -149.83(18) . . . . ?
C00R C002 C004 C007 1.8(3) . . . . ?
C00R C002 C00D N001 151.02(17) . . . . ?
C00R C002 C00D C00C -2.4(3) . . . . ?
C00R C008 C00B C007 3.9(3) . . . . ?
C00R C008 C00B C00V 174.01(18) . . . . ?
C00R C008 C00U C00Z -1.5(3) . . . . ?
C00R C00I C00S C00Z 4.0(3) . . . . ?
C00S C00I C00R C002 -179.02(16) . . . . ?
C00S C00I C00R C008 -12.5(3) . . . . ?
C00U C008 C00B C007 -165.37(19) . . . . ?
C00U C008 C00B C00V 4.7(3) . . . . ?
C00U C008 C00R C002 177.82(17) . . . . ?
C00U C008 C00R C00I 11.2(3) . . . . ?
C00W C00K C00Q C005 166.22(17) . . . . ?
C00W C00K C00Q C00J -3.3(3) . . . . ?
C011 C013 C014 C01D 0.0(2) . . . 2_666 ?
C011 C013 C014 C01E 142.8(2) . . . . ?
C011 C013 C01J C01B -137.5(2) . . . . ?
C011 C013 C01J C01M 0.3(3) . . . . ?
C011 C015 C018 C016 -0.4(3) . . . . ?
C011 C015 C018 C01K -142.9(2) . . . . ?
C011 C015 C01A C01M 0.2(3) . . . . ?
C011 C015 C01A C01V 142.3(2) . . . . ?
C011 C017 C01D C014 0.0(2) 2_666 . . 2_666 ?
C011 C017 C01D C019 143.0(2) 2_666 . . . ?
C011 C017 C01I C016 0.9(3) 2_666 . . 2_666 ?
C011 C017 C01I C01R -138.2(2) 2_666 . . . ?
C012 C01K C01V C01A -142.8(2) . . . . ?
C012 C01K C01V C01H 0.1(4) . . . . ?
C012 C01O C01S C016 0.6(3) . . . . ?
C012 C01O C01S C01F -138.1(2) . . . 2_666 ?
C013 C011 C015 C018 138.8(2) . . . . ?
C013 C011 C015 C01A 0.3(3) . . . . ?
C013 C014 C01E C01L -138.5(2) . . . 2_666 ?
C013 C014 C01E C01U -0.1(3) . . . . ?
C013 C01J C01M C01A 0.2(3) . . . . ?
C013 C01J C01M C01T -142.8(2) . . . . ?
C014 C013 C01J C01B 0.7(3) . . . . ?
C014 C013 C01J C01M 138.5(2) . . . . ?
C014 C01E C01U C01B -0.3(3) . . . . ?
C014 C01E C01U C01O -142.5(2) . . . 2_666 ?
C015 C011 C013 C014 -143.0(2) . . . . ?
C015 C011 C013 C01J -0.6(3) . . . . ?
C015 C018 C01K C012 143.3(2) . . . . ?
C015 C018 C01K C01V 0.2(2) . . . . ?
C015 C01A C01M C01J -0.5(3) . . . . ?
C015 C01A C01M C01T 137.5(2) . . . . ?
C015 C01A C01V C01H -142.5(2) . . . . ?
C015 C01A C01V C01K 0.2(2) . . . . ?
C016 C018 C01K C012 0.5(3) . . . . ?
C016 C018 C01K C01V -142.6(2) . . . . ?
C016 C01I C01R C01F -0.4(3) 2_666 . . . ?
C016 C01I C01R C01P -143.0(2) 2_666 . . . ?
C017 C011 C013 C014 0.0(2) 2_666 . . . ?
C017 C011 C013 C01J 142.4(2) 2_666 . . . ?
C017 C011 C015 C018 0.1(3) 2_666 . . . ?
C017 C011 C015 C01A -138.4(2) 2_666 . . . ?
C017 C01I C01R C01F 143.0(2) . . . . ?
C017 C01I C01R C01P 0.4(3) . . . . ?
C018 C015 C01A C01M -142.1(2) . . . . ?
C018 C015 C01A C01V 0.0(2) . . . . ?
C018 C016 C01S C01F 142.7(2) . . . 2_666 ?
C018 C016 C01S C01O -0.3(3) . . . . ?
C018 C01K C01V C01A -0.3(2) . . . . ?
C018 C01K C01V C01H 142.7(2) . . . . ?
C019 C01G C01H C01Q -0.3(3) . . . . ?
C019 C01G C01H C01V -142.4(2) . . . . ?
C019 C01G C01L C012 138.7(2) . . . . ?
C019 C01G C01L C01E 0.1(3) . . . 2_666 ?
C019 C01P C01Q C01H -0.1(3) . . . . ?
C019 C01P C01Q C01T 142.8(2) . . . . ?
C019 C01P C01R C01F -137.9(2) . . . . ?
C019 C01P C01R C01I 0.1(4) . . . . ?
C01A C015 C018 C016 142.4(2) . . . . ?
C01A C015 C018 C01K -0.1(2) . . . . ?
C01A C01M C01T C01N -142.5(2) . . . . ?
C01A C01M C01T C01Q 0.3(4) . . . . ?
C01B C01J C01M C01A 142.6(2) . . . . ?
C01B C01J C01M C01T -0.4(3) . . . . ?
C01B C01N C01T C01M 0.2(3) . . . . ?
C01B C01N C01T C01Q -142.3(2) . . . . ?
C01D C014 C01E C01L -0.4(3) 2_666 . . 2_666 ?
C01D C014 C01E C01U 138.0(2) 2_666 . . . ?
C01D C017 C01I C016 138.4(2) . . . 2_666 ?
C01D C017 C01I C01R -0.8(3) . . . . ?
C01D C019 C01G C01H 142.6(2) . . . . ?
C01D C019 C01G C01L 0.0(3) . . . . ?
C01D C019 C01P C01Q -142.3(2) . . . . ?
C01D C019 C01P C01R -0.1(3) . . . . ?
C01F C01N C01T C01M 142.6(2) . . . . ?
C01F C01N C01T C01Q 0.1(4) . . . . ?
C01G C019 C01D C014 0.1(3) . . . 2_666 ?
C01G C019 C01D C017 -138.5(2) . . . . ?
C01G C019 C01P C01Q -0.1(3) . . . . ?
C01G C019 C01P C01R 142.1(2) . . . . ?
C01G C01H C01Q C01P 0.3(3) . . . . ?
C01G C01H C01Q C01T -142.6(2) . . . . ?
C01G C01H C01V C01A 137.8(2) . . . . ?
C01G C01H C01V C01K -0.6(3) . . . . ?
C01H C01G C01L C012 0.4(3) . . . . ?
C01H C01G C01L C01E -138.3(2) . . . 2_666 ?
C01H C01Q C01T C01M -0.3(4) . . . . ?
C01H C01Q C01T C01N 138.1(3) . . . . ?
C01I C016 C018 C015 0.0(3) 2_666 . . . ?
C01I C016 C018 C01K 137.7(2) 2_666 . . . ?
C01I C016 C01S C01F 0.4(3) 2_666 . . 2_666 ?
C01I C016 C01S C01O -142.7(2) 2_666 . . . ?
C01I C017 C01D C014 -142.2(2) . . . 2_666 ?
C01I C017 C01D C019 0.8(3) . . . . ?
C01J C013 C014 C01D -142.8(2) . . . 2_666 ?
C01J C013 C014 C01E -0.1(3) . . . . ?
C01J C01B C01N C01F -143.5(2) . . . . ?
C01J C01B C01N C01T -0.4(3) . . . . ?
C01J C01B C01U C01E 0.9(3) . . . . ?
C01J C01B C01U C01O 138.3(2) . . . 2_666 ?
C01J C01M C01T C01N 0.2(3) . . . . ?
C01J C01M C01T C01Q 143.0(2) . . . . ?
C01K C012 C01L C01E 142.3(2) . . . 2_666 ?
C01K C012 C01L C01G -0.9(3) . . . . ?
C01K C012 C01O C01S -0.4(3) . . . . ?
C01K C012 C01O C01U -142.4(2) . . . 2_666 ?
C01L C012 C01K C018 -138.0(2) . . . . ?
C01L C012 C01K C01V 0.6(3) . . . . ?
C01L C012 C01O C01S 142.1(2) . . . . ?
C01L C012 C01O C01U 0.0(2) . . . 2_666 ?
C01L C01E C01U C01B 142.1(2) 2_666 . . . ?
C01L C01E C01U C01O -0.1(3) 2_666 . . 2_666 ?
C01L C01G C01H C01Q 142.5(2) . . . . ?
C01L C01G C01H C01V 0.4(3) . . . . ?
C01M C01A C01V C01H -0.1(3) . . . . ?
C01M C01A C01V C01K 142.6(2) . . . . ?
C01N C01B C01J C013 142.6(2) . . . . ?
C01N C01B C01J C01M 0.5(3) . . . . ?
C01N C01B C01U C01E -138.4(2) . . . . ?
C01N C01B C01U C01O -0.9(4) . . . 2_666 ?
C01N C01F C01R C01I -142.4(2) . . . . ?
C01N C01F C01R C01P -0.2(4) . . . . ?
C01O C012 C01K C018 -0.1(3) . . . . ?
C01O C012 C01K C01V 138.5(2) . . . . ?
C01O C012 C01L C01E 0.0(2) . . . 2_666 ?
C01O C012 C01L C01G -143.1(2) . . . . ?
C01P C019 C01D C014 138.2(2) . . . 2_666 ?
C01P C019 C01D C017 -0.4(3) . . . . ?
C01P C019 C01G C01H 0.3(3) . . . . ?
C01P C019 C01G C01L -142.2(2) . . . . ?
C01P C01Q C01T C01M -138.7(2) . . . . ?
C01P C01Q C01T C01N -0.3(4) . . . . ?
C01Q C01H C01V C01A 0.1(3) . . . . ?
C01Q C01H C01V C01K -138.3(2) . . . . ?
C01Q C01P C01R C01F -0.1(4) . . . . ?
C01Q C01P C01R C01I 137.9(2) . . . . ?
C01R C01F C01N C01B 138.7(2) . . . . ?
C01R C01F C01N C01T 0.2(4) . . . . ?
C01R C01P C01Q C01H -142.6(2) . . . . ?
C01R C01P C01Q C01T 0.3(4) . . . . ?
C01S C016 C018 C015 -137.9(2) . . . . ?
C01S C016 C018 C01K -0.2(3) . . . . ?
C01S C01F C01N C01B 0.9(4) 2_666 . . . ?
C01S C01F C01N C01T -137.6(3) 2_666 . . . ?
C01S C01F C01R C01I 0.2(3) 2_666 . . . ?
C01S C01F C01R C01P 142.4(2) 2_666 . . . ?
C01U C01B C01J C013 -1.1(3) . . . . ?
C01U C01B C01J C01M -143.1(2) . . . . ?
C01U C01B C01N C01F 0.1(4) . . . . ?
C01U C01B C01N C01T 143.2(2) . . . . ?
C01U C01O C01S C016 138.3(2) 2_666 . . . ?
C01U C01O C01S C01F -0.4(4) 2_666 . . 2_666 ?
C01V C01A C01M C01J -138.2(2) . . . . ?
C01V C01A C01M C01T -0.1(3) . . . . ?
C01V C01H C01Q C01P 142.9(2) . . . . ?
C01V C01H C01Q C01T 0.1(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
0.5127 -7.6975 3.3073 0.0863 0.0397 0.9955
2.3406 -2.1673 -10.0150 -0.8955 -0.4214 0.1430
-0.1199 7.2914 -4.9558 -0.2349 -0.1097 -0.9658
-2.2374 0.8328 10.5174 0.9045 0.4255 0.0287
-0.1293 -7.5187 2.4970 -0.0386 0.1145 0.9927
6.2993 -5.9912 0.0304 0.2777 -0.7957 0.5383
0.4061 7.3936 -2.5408 0.0514 -0.1513 -0.9872
0.7234 -7.8312 2.3269 0.0000 0.0003 1.0000
0.0049 -0.1358 9.9630 0.9899 0.1250 0.0664
-0.6709 7.2271 2.1559 0.4293 0.0539 -0.9016
-0.0123 0.2158 -9.9795 -0.9892 -0.1249 -0.0766
-6.4953 -0.5821 4.1609 -0.1175 0.9321 0.3426
-6.2096 6.4457 1.4996 -0.1011 0.7988 -0.5931
-0.2529 7.6681 -2.5600 0.0077 -0.0651 -0.9978
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 222.7 55.3 '1 C6H5Cl'
2 0.500 1.000 0.500 26.6 2.5 ?
3 0.500 0.500 0.500 24.8 0.0 ?
