#------------------------------------------------------------------------------
#$Date: 2019-11-26 08:34:06 +0200 (Tue, 26 Nov 2019) $
#$Revision: 243077 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/32/4133245.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_4133245
loop_
_publ_author_name
'Rösel, Sören'
'Becker, Jonathan'
'Allen, Wesley D.'
'Schreiner, Peter R.'
_publ_section_title
;
 Probing the Delicate Balance between Pauli Repulsion and London
 Dispersion with Triphenylmethyl Derivatives.
;
_journal_issue                   43
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14421
_journal_page_last               14432
_journal_paper_doi               10.1021/jacs.8b09145
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C74 H102 O2'
_chemical_formula_sum            'C74 H102 O2'
_chemical_formula_weight         1023.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2014-06-27
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_cell_angle_alpha                90
_cell_angle_beta                 97.976(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.5536(10)
_cell_length_b                   13.4374(5)
_cell_length_c                   21.2696(8)
_cell_measurement_reflns_used    2660
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      58.4510
_cell_measurement_theta_min      4.4660
_cell_volume                     6666.7(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6144
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9419
_diffrn_measured_fraction_theta_max 0.9614
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -24.00   69.00   1.0000    7.8500
omega____ theta____ kappa____ phi______ frames
    -        0.0000   38.0000 -120.0000 93

#__ type_ start__ end____ width___ exp.time_
  2 omega   53.00  143.00   1.0000   31.4050
omega____ theta____ kappa____ phi______ frames
    -       82.2806   61.0000   30.0000 90

#__ type_ start__ end____ width___ exp.time_
  3 omega   99.00  155.00   1.0000   31.4050
omega____ theta____ kappa____ phi______ frames
    -       82.2806  125.0000   30.0000 56

#__ type_ start__ end____ width___ exp.time_
  4 omega  101.00  155.00   1.0000   31.4050
omega____ theta____ kappa____ phi______ frames
    -       82.2806  125.0000   90.0000 54

#__ type_ start__ end____ width___ exp.time_
  5 omega   34.00  159.00   1.0000   31.4050
omega____ theta____ kappa____ phi______ frames
    -       82.2806   15.0000 -180.0000 125
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0241590000
_diffrn_orient_matrix_UB_12      -0.0917339000
_diffrn_orient_matrix_UB_13      -0.0381425000
_diffrn_orient_matrix_UB_21      -0.0610592000
_diffrn_orient_matrix_UB_22      0.0425088000
_diffrn_orient_matrix_UB_23      -0.0031041000
_diffrn_orient_matrix_UB_31      0.0070138000
_diffrn_orient_matrix_UB_32      0.0541151000
_diffrn_orient_matrix_UB_33      -0.0623241000
_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  0.0252
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.824
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8263
_diffrn_reflns_point_group_measured_fraction_full 0.824
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         61.314
_diffrn_reflns_theta_min         3.790
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.440
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.984
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.020
_exptl_crystal_description       block
_exptl_crystal_F_000             2248
_exptl_crystal_recrystallization_method 'crystallized from Cyclohexane'
_exptl_crystal_size_max          0.2136
_exptl_crystal_size_mid          0.1122
_exptl_crystal_size_min          0.0205
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.165
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         4971
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.1109
_refine_ls_R_factor_gt           0.0813
_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)+(0.1333P)²+4.9122P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2304
_refine_ls_wR_factor_ref         0.2667
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3343
_reflns_number_total             4971
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            PRS_SR01.cif
_cod_data_source_block           prs_sr01
_cod_original_cell_volume        6666.7(4)
_cod_database_code               4133245
_chemical_oxdiff_formula         'C74 H96'
_chemical_oxdiff_usercomment     'S. Roesel, AK PRS'
_reflns_odcompleteness_completeness 94.19
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.93
_olex2_exptl_crystal_mounting_method 'mounted on a loop'
_olex2_submission_original_sample_id 'SRSO22.2 A'
_olex2_submission_special_instructions 'No special instructions were received'
_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.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
C1 C 0.23494(11) 0.8542(2) 0.05008(13) 0.0595(7) Uani 1 1 d . . . . .
C11 C 0.29265(12) 0.9087(2) 0.05563(15) 0.0649(8) Uani 1 1 d . . . . .
C12 C 0.32057(14) 0.9417(2) 0.11308(16) 0.0788(9) Uani 1 1 d . . . . .
H12 H 0.3036 0.9318 0.1495 0.095 Uiso 1 1 calc R U . . .
C13 C 0.37330(17) 0.9894(3) 0.1182(2) 0.1014(12) Uani 1 1 d D . . . .
C14 C 0.39748(16) 1.0033(3) 0.0635(2) 0.1002(13) Uani 1 1 d . . . . .
H14 H 0.4332 1.0339 0.0663 0.120 Uiso 1 1 calc R U . . .
C15 C 0.37071(15) 0.9734(3) 0.0042(2) 0.0866(11) Uani 1 1 d . . . . .
C16 C 0.31748(14) 0.9281(2) 0.00097(16) 0.0756(9) Uani 1 1 d . . . . .
H16 H 0.2979 0.9102 -0.0384 0.091 Uiso 1 1 calc R U . . .
C17 C 0.3954(4) 1.0310(6) 0.1871(4) 0.106(3) Uani 0.681(18) 1 d D . P A 1
H17 H 0.3611 1.0548 0.2038 0.127 Uiso 0.681(18) 1 calc R U P A 1
C17A C 0.4217(7) 1.0092(8) 0.1707(6) 0.084(5) Uani 0.319(18) 1 d D . P A 2
H17A H 0.4563 0.9854 0.1547 0.101 Uiso 0.319(18) 1 calc R U P A 2
C18 C 0.4163(3) 0.9475(6) 0.2271(2) 0.158(2) Uani 1 1 d D . . . .
H18A H 0.3875 0.8965 0.2240 0.237 Uiso 0.681(18) 1 calc R U P A 1
H18B H 0.4505 0.9215 0.2133 0.237 Uiso 0.681(18) 1 calc R U P A 1
H18C H 0.4247 0.9693 0.2703 0.237 Uiso 0.681(18) 1 calc R U P A 1
H18D H 0.4476 0.9616 0.2598 0.237 Uiso 0.319(18) 1 calc R U P A 2
H18E H 0.3807 0.9624 0.2423 0.237 Uiso 0.319(18) 1 calc R U P A 2
H18F H 0.4170 0.8784 0.2158 0.237 Uiso 0.319(18) 1 calc R U P A 2
C19 C 0.4315(2) 1.1189(4) 0.1836(3) 0.142(2) Uani 1 1 d D . . . .
H19A H 0.4114 1.1668 0.1553 0.212 Uiso 0.681(18) 1 calc R U P A 1
H19B H 0.4406 1.1477 0.2250 0.212 Uiso 0.681(18) 1 calc R U P A 1
H19C H 0.4663 1.0999 0.1680 0.212 Uiso 0.681(18) 1 calc R U P A 1
H19D H 0.4345 1.1528 0.1444 0.212 Uiso 0.319(18) 1 calc R U P A 2
H19E H 0.4000 1.1458 0.2022 0.212 Uiso 0.319(18) 1 calc R U P A 2
H19F H 0.4664 1.1278 0.2122 0.212 Uiso 0.319(18) 1 calc R U P A 2
C20 C 0.3970(2) 0.9900(3) -0.0564(3) 0.1209(16) Uani 1 1 d D . . . .
H20 H 0.4339 1.0223 -0.0423 0.145 Uiso 0.669(10) 1 calc R U P B 1
H20A H 0.3623 1.0074 -0.0852 0.145 Uiso 0.331(10) 1 calc R U P B 2
C21 C 0.3654(4) 1.0610(6) -0.0964(3) 0.136(4) Uani 0.669(10) 1 d D . P B 1
H21A H 0.3295 1.0325 -0.1146 0.204 Uiso 0.669(10) 1 calc R U P B 1
H21B H 0.3869 1.0797 -0.1298 0.204 Uiso 0.669(10) 1 calc R U P B 1
H21C H 0.3585 1.1188 -0.0720 0.204 Uiso 0.669(10) 1 calc R U P B 1
C21A C 0.4335(6) 1.0668(9) -0.0714(7) 0.114(6) Uani 0.331(10) 1 d D . P B 2
H21D H 0.4226 1.1282 -0.0534 0.171 Uiso 0.331(10) 1 calc R U P B 2
H21E H 0.4304 1.0735 -0.1167 0.171 Uiso 0.331(10) 1 calc R U P B 2
H21F H 0.4724 1.0510 -0.0545 0.171 Uiso 0.331(10) 1 calc R U P B 2
C22 C 0.4121(3) 0.8955(3) -0.0863(3) 0.144(2) Uani 1 1 d D . . . .
H22A H 0.4398 0.8598 -0.0574 0.216 Uiso 1 1 calc R U . . .
H22B H 0.4280 0.9101 -0.1245 0.216 Uiso 1 1 calc R U . . .
H22C H 0.3783 0.8555 -0.0965 0.216 Uiso 1 1 calc R U . . .
C31 C 0.21402(12) 0.8341(2) 0.11420(13) 0.0634(8) Uani 1 1 d . . . . .
C32 C 0.16387(13) 0.8756(3) 0.12968(15) 0.0722(9) Uani 1 1 d . . . . .
H32 H 0.1436 0.9207 0.1020 0.087 Uiso 1 1 calc R U . . .
C33 C 0.14344(15) 0.8506(3) 0.18595(17) 0.0865(11) Uani 1 1 d . . . . .
C34 C 0.17370(17) 0.7846(3) 0.22675(17) 0.0921(11) Uani 1 1 d . . . . .
H34 H 0.1601 0.7683 0.2645 0.111 Uiso 1 1 calc R U . . .
C35 C 0.22369(16) 0.7417(3) 0.21333(15) 0.0820(10) Uani 1 1 d . . . . .
C36 C 0.24380(13) 0.7674(2) 0.15656(14) 0.0696(8) Uani 1 1 d . . . . .
H36 H 0.2777 0.7394 0.1470 0.084 Uiso 1 1 calc R U . . .
C37 C 0.08639(17) 0.8920(4) 0.1999(2) 0.1186(16) Uani 1 1 d . . . . .
H37 H 0.0850 0.8611 0.2414 0.142 Uiso 0.73(3) 1 calc R U P C 1
H37A H 0.0863 0.9513 0.1731 0.142 Uiso 0.27(3) 1 calc R U P C 2
C38 C 0.03734(17) 0.8449(4) 0.1645(2) 0.1145(14) Uani 1 1 d . . . . .
H38A H 0.0355 0.8618 0.1204 0.172 Uiso 1 1 calc R U . . .
H38B H 0.0032 0.8674 0.1800 0.172 Uiso 1 1 calc R U . . .
H38C H 0.0406 0.7740 0.1694 0.172 Uiso 1 1 calc R U . . .
C39 C 0.0871(4) 0.9879(11) 0.2171(16) 0.177(11) Uani 0.73(3) 1 d . . P C 1
H39A H 0.1169 0.9983 0.2522 0.265 Uiso 0.73(3) 1 calc R U P C 1
H39B H 0.0507 1.0054 0.2296 0.265 Uiso 0.73(3) 1 calc R U P C 1
H39C H 0.0942 1.0287 0.1820 0.265 Uiso 0.73(3) 1 calc R U P C 1
C39A C 0.0857(10) 0.945(4) 0.2604(13) 0.124(11) Uani 0.27(3) 1 d . . P C 2
H39D H 0.0872 0.8978 0.2944 0.186 Uiso 0.27(3) 1 calc R U P C 2
H39E H 0.0511 0.9836 0.2583 0.186 Uiso 0.27(3) 1 calc R U P C 2
H39F H 0.1183 0.9886 0.2678 0.186 Uiso 0.27(3) 1 calc R U P C 2
C40 C 0.25528(19) 0.6674(4) 0.25897(19) 0.1056(13) Uani 1 1 d . . . . .
H40 H 0.2321 0.6610 0.2936 0.127 Uiso 1 1 calc R U . . .
C41 C 0.3111(2) 0.7097(5) 0.2887(2) 0.1379(19) Uani 1 1 d . . . . .
H41A H 0.3352 0.7215 0.2566 0.207 Uiso 1 1 calc R U . . .
H41B H 0.3297 0.6636 0.3194 0.207 Uiso 1 1 calc R U . . .
H41C H 0.3045 0.7714 0.3093 0.207 Uiso 1 1 calc R U . . .
C42 C 0.2560(2) 0.5653(4) 0.2302(2) 0.1210(15) Uani 1 1 d . . . . .
H42A H 0.2175 0.5453 0.2145 0.181 Uiso 1 1 calc R U . . .
H42B H 0.2725 0.5189 0.2619 0.181 Uiso 1 1 calc R U . . .
H42C H 0.2785 0.5665 0.1958 0.181 Uiso 1 1 calc R U . . .
C51 C 0.18884(13) 0.9033(3) 0.00351(14) 0.0695(8) Uani 1 1 d . . . . .
C52 C 0.18923(16) 1.0040(3) -0.00626(19) 0.0933(11) Uani 1 1 d . . . . .
H52 H 0.2191 1.0424 0.0142 0.112 Uiso 1 1 calc R U . . .
C53 C 0.1447(2) 1.0494(4) -0.0470(3) 0.1330(19) Uani 1 1 d . . . . .
C54 C 0.1005(2) 0.9899(6) -0.0752(3) 0.153(3) Uani 1 1 d . . . . .
H54 H 0.0705 1.0192 -0.1020 0.183 Uiso 1 1 calc R U . . .
C55 C 0.09917(17) 0.8897(5) -0.0651(2) 0.1174(16) Uani 1 1 d D . . . .
C56 C 0.14368(13) 0.8466(3) -0.02681(15) 0.0826(10) Uani 1 1 d . . . . .
H56 H 0.1439 0.7780 -0.0208 0.099 Uiso 1 1 calc R U . . .
C57 C 0.1476(3) 1.1613(6) -0.0582(5) 0.206(4) Uani 1 1 d D . . . .
H57 H 0.1131 1.1809 -0.0866 0.248 Uiso 0.695(15) 1 calc R U P D 1
H57A H 0.1238 1.1557 -0.0996 0.248 Uiso 0.305(15) 1 calc R U P D 2
C58 C 0.1985(3) 1.1922(5) -0.0879(3) 0.181(3) Uani 1 1 d D . . . .
H58A H 0.2325 1.1843 -0.0579 0.271 Uiso 1 1 calc R U . . .
H58B H 0.1945 1.2606 -0.1006 0.271 Uiso 1 1 calc R U . . .
H58C H 0.2012 1.1514 -0.1245 0.271 Uiso 1 1 calc R U . . .
C59 C 0.1495(7) 1.2191(9) 0.0008(7) 0.225(8) Uani 0.695(15) 1 d D . P D 1
H59A H 0.1179 1.2002 0.0223 0.338 Uiso 0.695(15) 1 calc R U P D 1
H59B H 0.1470 1.2887 -0.0091 0.338 Uiso 0.695(15) 1 calc R U P D 1
H59C H 0.1849 1.2059 0.0277 0.338 Uiso 0.695(15) 1 calc R U P D 1
C59A C 0.0999(16) 1.209(2) -0.029(2) 0.225(8) Uani 0.305(15) 1 d D . P D 2
H59D H 0.0669 1.1665 -0.0352 0.338 Uiso 0.305(15) 1 calc R U P D 2
H59E H 0.0905 1.2718 -0.0498 0.338 Uiso 0.305(15) 1 calc R U P D 2
H59F H 0.1118 1.2195 0.0151 0.338 Uiso 0.305(15) 1 calc R U P D 2
C60 C 0.0525(4) 0.8118(10) -0.0941(5) 0.139(4) Uani 0.601(9) 1 d D . P E 1
H60 H 0.0647 0.7443 -0.0811 0.167 Uiso 0.601(9) 1 calc R U P E 1
C60A C 0.0429(6) 0.8537(15) -0.1035(8) 0.139(4) Uani 0.399(9) 1 d D . P E 2
H60A H 0.0185 0.9054 -0.1256 0.167 Uiso 0.399(9) 1 calc R U P E 2
C61 C 0.0367(5) 0.8161(10) -0.1651(5) 0.156(3) Uani 0.601(9) 1 d D . P E 1
H61A H 0.0221 0.8810 -0.1772 0.234 Uiso 0.601(9) 1 calc R U P E 1
H61B H 0.0079 0.7670 -0.1783 0.234 Uiso 0.601(9) 1 calc R U P E 1
H61C H 0.0701 0.8029 -0.1850 0.234 Uiso 0.601(9) 1 calc R U P E 1
C61A C 0.0671(8) 0.7791(14) -0.1449(11) 0.156(3) Uani 0.399(9) 1 d D . P E 2
H61D H 0.0924 0.8121 -0.1699 0.234 Uiso 0.399(9) 1 calc R U P E 2
H61E H 0.0365 0.7482 -0.1724 0.234 Uiso 0.399(9) 1 calc R U P E 2
H61F H 0.0881 0.7294 -0.1188 0.234 Uiso 0.399(9) 1 calc R U P E 2
C62 C 0.0009(5) 0.8443(11) -0.0592(6) 0.156(3) Uani 0.601(9) 1 d D . P E 1
H62A H 0.0042 0.8124 -0.0184 0.234 Uiso 0.601(9) 1 calc R U P E 1
H62B H -0.0345 0.8252 -0.0841 0.234 Uiso 0.601(9) 1 calc R U P E 1
H62C H 0.0016 0.9152 -0.0535 0.234 Uiso 0.601(9) 1 calc R U P E 1
C62A C 0.0130(8) 0.7801(14) -0.0630(10) 0.156(3) Uani 0.399(9) 1 d D . P E 2
H62D H 0.0355 0.7205 -0.0562 0.234 Uiso 0.399(9) 1 calc R U P E 2
H62E H -0.0243 0.7639 -0.0848 0.234 Uiso 0.399(9) 1 calc R U P E 2
H62F H 0.0093 0.8100 -0.0228 0.234 Uiso 0.399(9) 1 calc R U P E 2
O1 O 0.24205(8) 0.75031(14) 0.03245(9) 0.0648(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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_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 9 -1 0.0832 0.1171 8.7039 -0.8342 -0.7695 0.3654 0.5238
-4 0 14 0.0529 -4.0399 0.1657 13.6941 -0.4399 0.2112 -0.8728
0 -9 0 0.1277 0.0893 -8.7195 0.1349 0.7926 -0.3765 -0.4796
4 0 -14 0.0588 4.0402 -0.2260 -13.6920 0.4454 -0.2138 0.8694
15 0 2 0.0033 14.7226 0.0440 1.8417 -0.4300 -0.9028 -0.0091
-8 -4 11 0.0959 -7.7335 -3.9373 11.0210 0.1277 0.2706 -0.9542
-15 0 -2 0.0164 -15.0097 -0.0085 -1.9987 0.4396 0.9223 0.0188
15 0 2 0.0164 15.0097 0.0085 1.9987 -0.4396 -0.9223 -0.0188
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_3
C11 C1 C31 113.9(2) .
C51 C1 C11 112.9(2) .
C51 C1 C31 111.6(2) .
O1 C1 C11 110.1(2) .
O1 C1 C31 97.0(2) .
O1 C1 C51 110.2(2) .
C12 C11 C1 122.0(3) .
C12 C11 C16 118.3(3) .
C16 C11 C1 119.6(3) .
C11 C12 C13 122.0(4) .
C12 C13 C17 114.2(5) .
C12 C13 C17A 135.8(7) .
C14 C13 C12 117.8(3) .
C14 C13 C17 127.7(4) .
C14 C13 C17A 104.1(7) .
C13 C14 C15 122.6(3) .
C14 C15 C20 122.7(4) .
C16 C15 C14 117.8(3) .
C16 C15 C20 119.5(4) .
C15 C16 C11 121.3(3) .
C18 C17 C13 108.0(6) .
C18 C17 C19 120.1(6) .
C19 C17 C13 110.8(6) .
C13 C17A C19 112.9(8) .
C18 C17A C13 111.2(8) .
C18 C17A C19 115.4(10) .
C21 C20 C15 111.5(4) .
C21 C20 C22 117.0(6) .
C21A C20 C15 129.3(7) .
C21A C20 C22 109.8(6) .
C22 C20 C15 112.9(4) .
C32 C31 C1 121.9(3) .
C32 C31 C36 118.4(3) .
C36 C31 C1 119.5(3) .
C31 C32 C33 121.0(3) .
C32 C33 C37 120.0(4) .
C34 C33 C32 119.3(3) .
C34 C33 C37 120.6(4) .
C33 C34 C35 121.6(3) .
C34 C35 C36 118.5(3) .
C34 C35 C40 120.1(3) .
C36 C35 C40 121.4(3) .
C31 C36 C35 121.1(3) .
C38 C37 C33 113.9(4) .
C38 C37 C39A 124.5(11) .
C39 C37 C33 115.3(6) .
C39 C37 C38 123.1(8) .
C39A C37 C33 117.7(11) .
C41 C40 C35 110.3(4) .
C41 C40 C42 117.5(4) .
C42 C40 C35 111.9(3) .
C52 C51 C1 120.7(3) .
C52 C51 C56 119.4(3) .
C56 C51 C1 119.8(3) .
C51 C52 C53 120.2(4) .
C52 C53 C57 118.6(6) .
C54 C53 C52 118.0(5) .
C54 C53 C57 123.4(5) .
C55 C54 C53 122.3(4) .
C54 C55 C60 128.4(6) .
C54 C55 C60A 105.3(8) .
C56 C55 C54 118.7(5) .
C56 C55 C60 112.8(6) .
C56 C55 C60A 136.0(9) .
C55 C56 C51 121.3(4) .
C58 C57 C53 113.4(6) .
C58 C57 C59A 138.4(14) .
C59 C57 C53 112.7(8) .
C59 C57 C58 106.5(9) .
C59A C57 C53 107.9(12) .
C61 C60 C55 115.3(9) .
C61 C60 C62 111.4(10) .
C62 C60 C55 100.0(9) .
C55 C60A C62A 109.4(11) .
C61A C60A C55 98.7(12) .
C61A C60A C62A 98.0(16) .
C1 O1 O1 107.3(2) 7_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C11 1.534(4) .
C1 C31 1.537(4) .
C1 C51 1.515(4) .
C1 O1 1.461(3) .
C11 C12 1.378(4) .
C11 C16 1.396(4) .
C12 C13 1.388(5) .
C13 C14 1.378(6) .
C13 C17 1.588(8) .
C13 C17A 1.504(10) .
C14 C15 1.388(5) .
C15 C16 1.387(5) .
C15 C20 1.522(6) .
C17 C18 1.451(9) .
C17 C19 1.465(8) .
C17A C18 1.478(12) .
C17A C19 1.512(11) .
C20 C21 1.419(8) .
C20 C21A 1.408(10) .
C20 C22 1.486(6) .
C31 C32 1.386(4) .
C31 C36 1.390(4) .
C32 C33 1.392(5) .
C33 C34 1.370(5) .
C33 C37 1.521(5) .
C34 C35 1.376(5) .
C35 C36 1.400(5) .
C35 C40 1.514(5) .
C37 C38 1.436(5) .
C37 C39 1.339(10) .
C37 C39A 1.472(18) .
C40 C41 1.491(6) .
C40 C42 1.503(6) .
C51 C52 1.370(5) .
C51 C56 1.392(4) .
C52 C53 1.404(6) .
C53 C54 1.383(8) .
C53 C57 1.524(9) .
C54 C55 1.365(8) .
C55 C56 1.364(5) .
C55 C60 1.580(11) .
C55 C60A 1.534(13) .
C57 C58 1.490(8) .
C57 C59 1.470(12) .
C57 C59A 1.496(15) .
C60 C61 1.504(12) .
C60 C62 1.571(12) .
C60A C61A 1.498(15) .
C60A C62A 1.544(15) .
O1 O1 1.480(4) 7_565
