#------------------------------------------------------------------------------
#$Date: 2020-09-01 01:39:58 +0300 (Tue, 01 Sep 2020) $
#$Revision: 255759 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/52/4135216.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_4135216
loop_
_publ_author_name
'Frydrych, Rafał'
'Lis, Tadeusz'
'Bury, Wojciech'
'Cybińska, Joanna'
'Stępień, Marcin'
_publ_section_title
;
 Feeding a Molecular Squid: A Pliable Nanocarbon Receptor for
 Electron-Poor Aromatics.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c07956
_journal_year                    2020
_chemical_formula_moiety         'C80 H78 O4, C14 H12 N2, 2(F6 P), C3 H6 O'
_chemical_formula_sum            'C97 H96 F12 N2 O5 P2'
_chemical_formula_weight         1659.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 102.05(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.800(9)
_cell_length_b                   18.632(8)
_cell_length_c                   20.532(8)
_cell_measurement_reflns_used    792
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      3.5
_cell_volume                     8156(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3456
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.4186
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22988
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.000
_diffrn_reflns_theta_max         69.093
_diffrn_reflns_theta_min         3.587
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.196
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.800
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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            'dark red'
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       plate
_exptl_crystal_F_000             3480
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.013
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.875
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     966
_refine_ls_number_reflns         22988
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.875
_refine_ls_R_factor_all          0.3169
_refine_ls_R_factor_gt           0.1082
_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)+(0.0190P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1680
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5060
_reflns_number_total             22988
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c07956_si_003.cif
_cod_data_source_block           rf21a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4135216
_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_min   0.731
_shelx_estimated_absorpt_t_max   0.985
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1A C 0.3244(7) 0.4336(7) 0.7633(5) 0.059(2) Uani 1 1 d . . . . .
C2A C 0.3555(6) 0.4085(7) 0.8267(5) 0.059(2) Uani 1 1 d . . . . .
H2A H 0.3310 0.3838 0.8528 0.071 Uiso 1 1 calc R U . . .
C3A C 0.4170(6) 0.4168(6) 0.8531(5) 0.050(3) Uani 1 1 d . . . . .
H3A H 0.4336 0.3993 0.8967 0.060 Uiso 1 1 calc R U . . .
C4A C 0.4583(6) 0.4520(7) 0.8160(5) 0.050(3) Uani 1 1 d . . . . .
C5A C 0.4270(6) 0.4817(7) 0.7553(5) 0.056(4) Uani 1 1 d . . . . .
H5A H 0.4507 0.5086 0.7300 0.067 Uiso 1 1 calc R U . . .
C6A C 0.3635(6) 0.4738(7) 0.7307(5) 0.059(2) Uani 1 1 d . . . . .
H6A H 0.3454 0.4967 0.6899 0.071 Uiso 1 1 calc R U . . .
C1B C 0.5272(7) 0.4499(7) 0.8392(5) 0.055(4) Uani 1 1 d . . . . .
C2B C 0.5564(6) 0.3930(7) 0.8775(5) 0.064(3) Uani 1 1 d . . . . .
H2B H 0.5310 0.3608 0.8962 0.077 Uiso 1 1 calc R U . . .
C3B C 0.6191(7) 0.3811(8) 0.8894(5) 0.064(3) Uani 1 1 d . . . . .
H3B H 0.6365 0.3412 0.9158 0.077 Uiso 1 1 calc R U . . .
C4B C 0.6579(6) 0.4272(7) 0.8633(5) 0.051(4) Uani 1 1 d . . . . .
C5B C 0.6293(6) 0.4864(8) 0.8304(5) 0.065(5) Uani 1 1 d . . . . .
H5B H 0.6552 0.5212 0.8156 0.078 Uiso 1 1 calc R U . . .
C6B C 0.5665(7) 0.4983(7) 0.8177(5) 0.062(4) Uani 1 1 d . . . . .
H6B H 0.5497 0.5400 0.7940 0.074 Uiso 1 1 calc R U . . .
C1C C 0.7165(7) 0.3992(7) 0.8528(5) 0.058(4) Uani 1 1 d . . . . .
C2C C 0.7456(6) 0.3392(8) 0.8841(5) 0.069(5) Uani 1 1 d . . . . .
H2C H 0.7405 0.3292 0.9280 0.083 Uiso 1 1 calc R U . . .
C3C C 0.7808(8) 0.2935(9) 0.8564(5) 0.088(6) Uani 1 1 d . . . . .
H3C H 0.7988 0.2526 0.8807 0.106 Uiso 1 1 calc R U . . .
C4C C 0.7912(7) 0.3056(8) 0.7925(6) 0.061(4) Uani 1 1 d . . . . .
C5C C 0.7757(6) 0.3743(8) 0.7670(5) 0.063(4) Uani 1 1 d . . . . .
H5C H 0.7891 0.3886 0.7278 0.075 Uiso 1 1 calc R U . . .
C6C C 0.7418(7) 0.4217(7) 0.7963(6) 0.067(4) Uani 1 1 d . . . . .
H6C H 0.7349 0.4692 0.7795 0.081 Uiso 1 1 calc R U . . .
C1D C 0.7915(6) 0.2452(8) 0.7438(6) 0.055(4) Uani 1 1 d . . . . .
C2D C 0.7975(5) 0.2582(7) 0.6774(5) 0.053(4) Uani 1 1 d . . . . .
H2D H 0.8269 0.2925 0.6687 0.063 Uiso 1 1 calc R U . . .
C3D C 0.7607(6) 0.2211(7) 0.6251(5) 0.054(4) Uani 1 1 d . . . . .
H3D H 0.7639 0.2327 0.5809 0.065 Uiso 1 1 calc R U . . .
C4D C 0.7199(6) 0.1683(7) 0.6348(5) 0.049(4) Uani 1 1 d . . . . .
C5D C 0.7248(7) 0.1438(7) 0.7023(5) 0.070(5) Uani 1 1 d . . . . .
H5D H 0.7034 0.1018 0.7116 0.084 Uiso 1 1 calc R U . . .
C6D C 0.7620(6) 0.1836(7) 0.7539(5) 0.054(4) Uani 1 1 d . . . . .
H6D H 0.7668 0.1664 0.7982 0.065 Uiso 1 1 calc R U . . .
C1E C 0.6608(6) 0.1548(7) 0.5886(6) 0.048(4) Uani 1 1 d . . . . .
C2E C 0.6310(7) 0.2109(8) 0.5491(5) 0.067(5) Uani 1 1 d . . . . .
H2E H 0.6568 0.2489 0.5394 0.080 Uiso 1 1 calc R U . . .
C3E C 0.5700(6) 0.2157(7) 0.5241(5) 0.049(4) Uani 1 1 d . . . . .
H3E H 0.5536 0.2567 0.4987 0.058 Uiso 1 1 calc R U . . .
C4E C 0.5297(5) 0.1605(7) 0.5350(4) 0.033(3) Uani 1 1 d . . . . .
C5E C 0.5594(6) 0.0984(7) 0.5657(5) 0.054(4) Uani 1 1 d . . . . .
H5E H 0.5349 0.0565 0.5675 0.065 Uiso 1 1 calc R U . . .
C6E C 0.6212(6) 0.0961(7) 0.5927(5) 0.052(4) Uani 1 1 d . . . . .
H6E H 0.6386 0.0538 0.6150 0.062 Uiso 1 1 calc R U . . .
C1F C 0.4614(6) 0.1680(7) 0.5191(4) 0.046(4) Uani 1 1 d . . . . .
C2F C 0.4312(6) 0.2193(6) 0.4742(5) 0.043(3) Uani 1 1 d . . . . .
H2F H 0.4555 0.2476 0.4505 0.051 Uiso 1 1 calc R U . . .
C3F C 0.3656(6) 0.2309(7) 0.4625(5) 0.046(4) Uani 1 1 d . . . . .
H3F H 0.3465 0.2665 0.4317 0.055 Uiso 1 1 calc R U . . .
C4F C 0.3289(6) 0.1895(7) 0.4968(5) 0.042(3) Uani 1 1 d . . . . .
C5F C 0.3608(6) 0.1412(8) 0.5413(6) 0.073(5) Uani 1 1 d . . . . .
H5F H 0.3381 0.1122 0.5661 0.088 Uiso 1 1 calc R U . . .
C6F C 0.4244(7) 0.1334(8) 0.5514(6) 0.087(6) Uani 1 1 d . . . . .
H6F H 0.4436 0.1002 0.5846 0.104 Uiso 1 1 calc R U . . .
C11 C 0.2603(6) 0.4214(6) 0.7348(5) 0.042(3) Uani 1 1 d . . . . .
C21 C 0.2287(6) 0.3599(6) 0.7539(4) 0.0437(15) Uani 1 1 d . . . . .
H21 H 0.2518 0.3261 0.7841 0.052 Uiso 1 1 calc R U . . .
C31 C 0.1656(6) 0.3487(6) 0.7295(4) 0.0437(15) Uani 1 1 d . . . . .
C41 C 0.1331(6) 0.3981(7) 0.6849(4) 0.0437(15) Uani 1 1 d . . . . .
C51 C 0.1632(6) 0.4540(6) 0.6599(4) 0.0437(15) Uani 1 1 d . . . . .
C61 C 0.2254(6) 0.4639(6) 0.6859(4) 0.0437(15) Uani 1 1 d . . . . .
H61 H 0.2460 0.5025 0.6692 0.052 Uiso 1 1 calc R U . . .
O11 O 0.0688(4) 0.3899(5) 0.6652(3) 0.066(3) Uani 1 1 d . . . . .
C71 C 0.0326(6) 0.4281(7) 0.7040(5) 0.065(5) Uani 1 1 d . . . . .
H71A H 0.0470 0.4785 0.7094 0.079 Uiso 1 1 calc R U . . .
H71B H 0.0383 0.4062 0.7488 0.079 Uiso 1 1 calc R U . . .
C81 C -0.0343(7) 0.4261(9) 0.6711(6) 0.099(7) Uani 1 1 d . . . . .
H81A H -0.0430 0.3767 0.6540 0.118 Uiso 1 1 calc R U . . .
H81B H -0.0390 0.4577 0.6315 0.118 Uiso 1 1 calc R U . . .
C91 C -0.0915(7) 0.4474(8) 0.7085(7) 0.109(7) Uani 1 1 d D . . . .
H91A H -0.1322 0.4518 0.6766 0.131 Uiso 1 1 calc R U . . .
H91B H -0.0954 0.4124 0.7437 0.131 Uiso 1 1 calc R U . . .
C101 C -0.0701(8) 0.5130(7) 0.7350(6) 0.114(7) Uani 1 1 d D . . . .
H10A H -0.1001 0.5330 0.7596 0.170 Uiso 1 1 calc R U . . .
H10B H -0.0656 0.5458 0.6990 0.170 Uiso 1 1 calc R U . . .
H10C H -0.0292 0.5068 0.7653 0.170 Uiso 1 1 calc R U . . .
C01 C 0.1370(6) 0.2805(6) 0.7500(4) 0.048(4) Uani 1 1 d . . . . .
H01A H 0.1477 0.2765 0.7991 0.057 Uiso 1 1 calc R U . . .
H01B H 0.0908 0.2838 0.7363 0.057 Uiso 1 1 calc R U . . .
C12 C 0.1580(5) 0.2158(6) 0.7213(4) 0.037(3) Uani 1 1 d . . . . .
C22 C 0.1252(6) 0.1877(6) 0.6581(4) 0.034(3) Uani 1 1 d . . . . .
C32 C 0.1518(5) 0.1345(6) 0.6276(5) 0.035(3) Uani 1 1 d . . . . .
C42 C 0.2027(5) 0.0969(7) 0.6587(4) 0.051(4) Uani 1 1 d . . . . .
H42 H 0.2172 0.0568 0.6376 0.062 Uiso 1 1 calc R U . . .
C52 C 0.2344(5) 0.1193(6) 0.7247(4) 0.043(3) Uani 1 1 d . . . . .
H52 H 0.2697 0.0940 0.7489 0.051 Uiso 1 1 calc R U . . .
C62 C 0.2109(6) 0.1790(6) 0.7507(5) 0.044(3) Uani 1 1 d . . . . .
H62 H 0.2333 0.1960 0.7926 0.053 Uiso 1 1 calc R U . . .
O12 O 0.0708(4) 0.2226(5) 0.6289(3) 0.049(2) Uani 1 1 d . . . . .
C72 C 0.0177(6) 0.1796(7) 0.6337(5) 0.051(4) Uani 1 1 d . . . . .
H72A H 0.0282 0.1287 0.6273 0.061 Uiso 1 1 calc R U . . .
H72B H -0.0174 0.1929 0.5967 0.061 Uiso 1 1 calc R U . . .
C82 C -0.0046(6) 0.1858(7) 0.6988(5) 0.065(4) Uani 1 1 d . . . . .
H82A H 0.0303 0.1730 0.7360 0.077 Uiso 1 1 calc R U . . .
H82B H -0.0161 0.2364 0.7051 0.077 Uiso 1 1 calc R U . . .
C92 C -0.0586(6) 0.1400(8) 0.7017(5) 0.070(5) Uani 1 1 d . . . . .
H92A H -0.0498 0.0906 0.6882 0.084 Uiso 1 1 calc R U . . .
H92B H -0.0958 0.1579 0.6696 0.084 Uiso 1 1 calc R U . . .
C102 C -0.0735(6) 0.1380(7) 0.7726(4) 0.075(5) Uani 1 1 d . . . . .
H10D H -0.1148 0.1163 0.7702 0.113 Uiso 1 1 calc R U . . .
H10E H -0.0734 0.1870 0.7899 0.113 Uiso 1 1 calc R U . . .
H10F H -0.0415 0.1095 0.8022 0.113 Uiso 1 1 calc R U . . .
C02 C 0.1247(5) 0.1147(6) 0.5519(4) 0.039(3) Uani 1 1 d . . . . .
H02A H 0.0792 0.1246 0.5396 0.046 Uiso 1 1 calc R U . . .
H02B H 0.1319 0.0634 0.5436 0.046 Uiso 1 1 calc R U . . .
C13 C 0.2609(6) 0.2018(6) 0.4862(4) 0.039(3) Uani 1 1 d . . . . .
C23 C 0.2265(5) 0.1564(7) 0.5171(5) 0.045(3) Uani 1 1 d . . . . .
H23 H 0.2472 0.1184 0.5438 0.053 Uiso 1 1 calc R U . . .
C33 C 0.1623(6) 0.1648(7) 0.5103(4) 0.044(3) Uani 1 1 d . . . . .
C43 C 0.1296(5) 0.2154(7) 0.4668(5) 0.037(3) Uani 1 1 d . . . . .
C53 C 0.1645(6) 0.2666(7) 0.4400(5) 0.042(3) Uani 1 1 d . . . . .
C63 C 0.2289(6) 0.2587(6) 0.4500(4) 0.039(3) Uani 1 1 d . . . . .
H63 H 0.2522 0.2935 0.4315 0.047 Uiso 1 1 calc R U . . .
O13 O 0.0649(4) 0.2201(5) 0.4527(3) 0.052(2) Uani 1 1 d . . . . .
C73 C 0.0358(5) 0.1837(8) 0.3921(5) 0.065(5) Uani 1 1 d . . . . .
H73A H 0.0516 0.1338 0.3931 0.078 Uiso 1 1 calc R U . . .
H73B H 0.0467 0.2084 0.3534 0.078 Uiso 1 1 calc R U . . .
C83 C -0.0335(5) 0.1831(8) 0.3853(5) 0.064(5) Uani 1 1 d . . . . .
H83A H -0.0534 0.1699 0.3389 0.077 Uiso 1 1 calc R U . . .
H83B H -0.0478 0.2320 0.3937 0.077 Uiso 1 1 calc R U . . .
C93 C -0.0549(7) 0.1312(7) 0.4325(6) 0.082(5) Uani 1 1 d . . . . .
H93A H -0.0322 0.1431 0.4782 0.099 Uiso 1 1 calc R U . . .
H93B H -0.1000 0.1401 0.4306 0.099 Uiso 1 1 calc R U . . .
C103 C -0.0467(8) 0.0526(7) 0.4220(6) 0.131(9) Uani 1 1 d . . . . .
H10G H -0.0738 0.0379 0.3798 0.197 Uiso 1 1 calc R U . . .
H10H H -0.0581 0.0256 0.4587 0.197 Uiso 1 1 calc R U . . .
H10I H -0.0029 0.0428 0.4205 0.197 Uiso 1 1 calc R U . . .
C03 C 0.1321(6) 0.3321(6) 0.4066(4) 0.052(4) Uani 1 1 d . . . . .
H03A H 0.1385 0.3346 0.3603 0.063 Uiso 1 1 calc R U . . .
H03B H 0.0864 0.3279 0.4046 0.063 Uiso 1 1 calc R U . . .
C14 C 0.1557(6) 0.3994(6) 0.4422(4) 0.039(3) Uani 1 1 d . . . . .
C24 C 0.1318(6) 0.4187(6) 0.4997(5) 0.039(3) Uani 1 1 d . . . . .
C34 C 0.1537(6) 0.4799(6) 0.5362(5) 0.045(4) Uani 1 1 d . . . . .
C44 C 0.1983(6) 0.5239(6) 0.5180(5) 0.048(4) Uani 1 1 d . . . . .
H44 H 0.2128 0.5657 0.5430 0.057 Uiso 1 1 calc R U . . .
C54 C 0.2220(6) 0.5047(7) 0.4606(5) 0.060(4) Uani 1 1 d . . . . .
H54 H 0.2541 0.5323 0.4476 0.072 Uiso 1 1 calc R U . . .
C64 C 0.1971(6) 0.4445(6) 0.4240(4) 0.040(3) Uani 1 1 d . . . . .
H64 H 0.2102 0.4349 0.3836 0.048 Uiso 1 1 calc R U . . .
O14 O 0.0898(4) 0.3717(5) 0.5203(3) 0.051(2) Uani 1 1 d . . . . .
C74 C 0.0250(5) 0.3890(7) 0.4975(5) 0.063(4) Uani 1 1 d . . . . .
H74A H 0.0150 0.3926 0.4483 0.076 Uiso 1 1 calc R U . . .
H74B H 0.0157 0.4358 0.5161 0.076 Uiso 1 1 calc R U . . .
C84 C -0.0141(6) 0.3308(7) 0.5200(5) 0.072(5) Uani 1 1 d . . . . .
H84A H -0.0037 0.3275 0.5692 0.086 Uiso 1 1 calc R U . . .
H84B H -0.0041 0.2841 0.5018 0.086 Uiso 1 1 calc R U . . .
C94 C -0.0833(6) 0.3464(8) 0.4967(5) 0.072(5) Uani 1 1 d . . . . .
H94A H -0.0939 0.3462 0.4474 0.087 Uiso 1 1 calc R U . . .
H94B H -0.0923 0.3950 0.5119 0.087 Uiso 1 1 calc R U . . .
C104 C -0.1252(6) 0.2919(7) 0.5227(5) 0.078(5) Uani 1 1 d . . . . .
H10J H -0.1684 0.3096 0.5141 0.116 Uiso 1 1 calc R U . . .
H10K H -0.1100 0.2853 0.5707 0.116 Uiso 1 1 calc R U . . .
H10L H -0.1238 0.2459 0.4999 0.116 Uiso 1 1 calc R U . . .
C04 C 0.1295(6) 0.4990(6) 0.6002(4) 0.055(4) Uani 1 1 d . . . . .
H04A H 0.1368 0.5506 0.6104 0.066 Uiso 1 1 calc R U . . .
H04B H 0.0838 0.4900 0.5925 0.066 Uiso 1 1 calc R U . . .
P1 P 0.3692(2) 0.6304(2) 0.59106(15) 0.0535(10) Uani 1 1 d . . . . .
F1A F 0.4040(4) 0.6252(4) 0.5310(3) 0.090(3) Uani 1 1 d . . . . .
F2A F 0.3428(4) 0.5509(4) 0.5758(3) 0.077(3) Uani 1 1 d . . . . .
F3A F 0.4314(4) 0.5959(4) 0.6392(3) 0.088(3) Uani 1 1 d . . . . .
F4A F 0.3374(5) 0.6354(5) 0.6529(4) 0.135(5) Uani 1 1 d . . . . .
F5A F 0.3079(4) 0.6621(4) 0.5463(4) 0.104(3) Uani 1 1 d . . . . .
F6A F 0.3976(5) 0.7082(4) 0.6070(3) 0.104(4) Uani 1 1 d . . . . .
P2 P 0.3882(2) 0.0548(2) 0.87629(15) 0.0599(11) Uani 1 1 d . . . . .
F1B F 0.4370(4) 0.0077(5) 0.8453(3) 0.104(4) Uani 1 1 d . . . . .
F2B F 0.3432(5) 0.1004(5) 0.9100(5) 0.121(4) Uani 1 1 d . . . . .
F3B F 0.3911(5) -0.0053(5) 0.9317(3) 0.129(4) Uani 1 1 d . . . . .
F4B F 0.3302(4) 0.0112(5) 0.8342(4) 0.127(4) Uani 1 1 d . . . . .
F5B F 0.3856(5) 0.1111(5) 0.8196(4) 0.131(4) Uani 1 1 d . . . . .
F6B F 0.4447(4) 0.0970(6) 0.9170(4) 0.127(4) Uani 1 1 d . . . . .
O1S O 0.1073(6) -0.0016(8) 0.4161(6) 0.137(6) Uani 1 1 d . . . . .
C1S C 0.1612(7) -0.0092(9) 0.4212(7) 0.063(4) Uani 1 1 d . . . . .
C2S C 0.1997(8) -0.0501(7) 0.4749(5) 0.133(9) Uani 1 1 d . . . . .
H2SA H 0.2206 -0.0892 0.4562 0.200 Uiso 1 1 calc R U . . .
H2SB H 0.1731 -0.0701 0.5035 0.200 Uiso 1 1 calc R U . . .
H2SC H 0.2313 -0.0185 0.5013 0.200 Uiso 1 1 calc R U . . .
C3S C 0.1943(8) 0.0229(8) 0.3721(6) 0.156(10) Uani 1 1 d . . . . .
H3SA H 0.2294 0.0521 0.3955 0.235 Uiso 1 1 calc R U . . .
H3SB H 0.1651 0.0532 0.3411 0.235 Uiso 1 1 calc R U . . .
H3SC H 0.2102 -0.0154 0.3474 0.235 Uiso 1 1 calc R U . . .
N1 N 0.5196(5) 0.3494(6) 0.6291(4) 0.059(3) Uani 1 1 d . . . . .
N2 N 0.3902(5) 0.3735(6) 0.5952(4) 0.0580(12) Uani 1 1 d . . . . .
C1K C 0.5802(6) 0.3446(6) 0.6484(5) 0.0580(12) Uani 1 1 d . . . . .
H1K H 0.6063 0.3722 0.6263 0.070 Uiso 1 1 calc R U . . .
C2K C 0.6092(7) 0.2977(6) 0.7035(5) 0.0580(12) Uani 1 1 d . . . . .
H2K H 0.6536 0.2935 0.7158 0.070 Uiso 1 1 calc R U . . .
C3K C 0.5722(7) 0.2602(6) 0.7367(5) 0.0580(12) Uani 1 1 d . . . . .
H3K H 0.5899 0.2298 0.7729 0.070 Uiso 1 1 calc R U . . .
C4K C 0.4623(7) 0.2249(9) 0.7432(6) 0.082(5) Uani 1 1 d . . . . .
H4K H 0.4781 0.1919 0.7779 0.098 Uiso 1 1 calc R U . . .
C5K C 0.3999(7) 0.2303(7) 0.7209(6) 0.069(5) Uani 1 1 d . . . . .
H5K H 0.3728 0.2013 0.7405 0.082 Uiso 1 1 calc R U . . .
C6K C 0.3099(6) 0.2864(7) 0.6418(5) 0.064(4) Uani 1 1 d . . . . .
H6K H 0.2814 0.2545 0.6560 0.076 Uiso 1 1 calc R U . . .
C7K C 0.2873(6) 0.3378(6) 0.5965(5) 0.0580(12) Uani 1 1 d . . . . .
H7K H 0.2434 0.3437 0.5807 0.070 Uiso 1 1 calc R U . . .
C8K C 0.3295(6) 0.3813(7) 0.5738(5) 0.0580(12) Uani 1 1 d . . . . .
H8K H 0.3144 0.4177 0.5421 0.070 Uiso 1 1 calc R U . . .
C9K C 0.5058(8) 0.2677(7) 0.7157(6) 0.066(5) Uani 1 1 d . . . . .
C10K C 0.4125(7) 0.3234(7) 0.6416(5) 0.0580(12) Uani 1 1 d . . . . .
C11K C 0.4785(7) 0.3128(6) 0.6619(4) 0.050(4) Uani 1 1 d . . . . .
C12K C 0.3734(7) 0.2791(7) 0.6681(5) 0.0580(12) Uani 1 1 d . . . . .
C1L C 0.4927(6) 0.3895(6) 0.5679(5) 0.0580(12) Uani 1 1 d . . . . .
H1LA H 0.5235 0.4251 0.5587 0.070 Uiso 1 1 calc R U . . .
H2LA H 0.4828 0.3561 0.5297 0.070 Uiso 1 1 calc R U . . .
C2L C 0.4352(6) 0.4266(6) 0.5761(5) 0.0580(12) Uani 1 1 d . . . . .
H3L H 0.4155 0.4506 0.5339 0.070 Uiso 1 1 calc R U . . .
H4L H 0.4458 0.4637 0.6111 0.070 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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C6A C1A C11 122.2(11) . . ?
C6A C1A C2A 113.1(13) . . ?
C11 C1A C2A 124.7(12) . . ?
C3A C2A C1A 125.3(12) . . ?
C3A C2A H2A 117.3 . . ?
C1A C2A H2A 117.3 . . ?
C2A C3A C4A 121.0(11) . . ?
C2A C3A H3A 119.5 . . ?
C4A C3A H3A 119.5 . . ?
C5A C4A C3A 113.8(12) . . ?
C5A C4A C1B 124.7(11) . . ?
C3A C4A C1B 121.2(11) . . ?
C6A C5A C4A 123.3(12) . . ?
C6A C5A H5A 118.4 . . ?
C4A C5A H5A 118.4 . . ?
C5A C6A C1A 123.0(12) . . ?
C5A C6A H6A 118.5 . . ?
C1A C6A H6A 118.5 . . ?
C6B C1B C2B 115.8(14) . . ?
C6B C1B C4A 122.6(13) . . ?
C2B C1B C4A 121.1(13) . . ?
C3B C2B C1B 123.5(14) . . ?
C3B C2B H2B 118.2 . . ?
C1B C2B H2B 118.2 . . ?
C2B C3B C4B 120.1(13) . . ?
C2B C3B H3B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C5B C4B C3B 115.8(13) . . ?
C5B C4B C1C 123.0(13) . . ?
C3B C4B C1C 117.8(13) . . ?
C6B C5B C4B 124.1(14) . . ?
C6B C5B H5B 117.9 . . ?
C4B C5B H5B 117.9 . . ?
C5B C6B C1B 120.2(15) . . ?
C5B C6B H6B 119.9 . . ?
C1B C6B H6B 119.9 . . ?
C2C C1C C4B 124.3(13) . . ?
C2C C1C C6C 113.1(13) . . ?
C4B C1C C6C 120.9(13) . . ?
C3C C2C C1C 124.3(12) . . ?
C3C C2C H2C 117.8 . . ?
C1C C2C H2C 117.8 . . ?
C2C C3C C4C 120.9(14) . . ?
C2C C3C H3C 119.6 . . ?
C4C C3C H3C 119.6 . . ?
C3C C4C C5C 115.3(13) . . ?
C3C C4C C1D 121.9(14) . . ?
C5C C4C C1D 117.9(11) . . ?
C6C C5C C4C 122.4(12) . . ?
C6C C5C H5C 118.8 . . ?
C4C C5C H5C 118.8 . . ?
C5C C6C C1C 119.8(13) . . ?
C5C C6C H6C 120.1 . . ?
C1C C6C H6C 120.1 . . ?
C6D C1D C2D 115.7(13) . . ?
C6D C1D C4C 117.7(11) . . ?
C2D C1D C4C 121.7(13) . . ?
C3D C2D C1D 120.4(12) . . ?
C3D C2D H2D 119.8 . . ?
C1D C2D H2D 119.8 . . ?
C4D C3D C2D 122.4(11) . . ?
C4D C3D H3D 118.8 . . ?
C2D C3D H3D 118.8 . . ?
C3D C4D C5D 116.6(12) . . ?
C3D C4D C1E 123.0(12) . . ?
C5D C4D C1E 116.7(11) . . ?
C6D C5D C4D 118.2(12) . . ?
C6D C5D H5D 120.9 . . ?
C4D C5D H5D 120.9 . . ?
C1D C6D C5D 123.5(11) . . ?
C1D C6D H6D 118.3 . . ?
C5D C6D H6D 118.3 . . ?
C2E C1E C6E 113.6(13) . . ?
C2E C1E C4D 119.3(13) . . ?
C6E C1E C4D 124.5(12) . . ?
C3E C2E C1E 125.6(15) . . ?
C3E C2E H2E 117.2 . . ?
C1E C2E H2E 117.2 . . ?
C2E C3E C4E 120.0(13) . . ?
C2E C3E H3E 120.0 . . ?
C4E C3E H3E 120.0 . . ?
C3E C4E C5E 115.4(11) . . ?
C3E C4E C1F 122.5(13) . . ?
C5E C4E C1F 122.0(12) . . ?
C6E C5E C4E 122.4(13) . . ?
C6E C5E H5E 118.8 . . ?
C4E C5E H5E 118.8 . . ?
C5E C6E C1E 121.7(13) . . ?
C5E C6E H6E 119.2 . . ?
C1E C6E H6E 119.2 . . ?
C6F C1F C2F 114.5(13) . . ?
C6F C1F C4E 122.8(13) . . ?
C2F C1F C4E 122.2(12) . . ?
C1F C2F C3F 122.5(11) . . ?
C1F C2F H2F 118.8 . . ?
C3F C2F H2F 118.8 . . ?
C4F C3F C2F 119.6(11) . . ?
C4F C3F H3F 120.2 . . ?
C2F C3F H3F 120.2 . . ?
C5F C4F C3F 115.8(12) . . ?
C5F C4F C13 124.0(12) . . ?
C3F C4F C13 120.1(10) . . ?
C4F C5F C6F 122.1(13) . . ?
C4F C5F H5F 119.0 . . ?
C6F C5F H5F 119.0 . . ?
C1F C6F C5F 125.5(14) . . ?
C1F C6F H6F 117.2 . . ?
C5F C6F H6F 117.2 . . ?
C61 C11 C1A 123.8(12) . . ?
C61 C11 C21 115.8(12) . . ?
C1A C11 C21 120.2(11) . . ?
C31 C21 C11 121.5(11) . . ?
C31 C21 H21 119.3 . . ?
C11 C21 H21 119.3 . . ?
C21 C31 C41 118.2(12) . . ?
C21 C31 C01 117.7(11) . . ?
C41 C31 C01 124.0(12) . . ?
O11 C41 C31 117.8(12) . . ?
O11 C41 C51 120.3(11) . . ?
C31 C41 C51 122.0(13) . . ?
C61 C51 C41 117.7(11) . . ?
C61 C51 C04 120.7(11) . . ?
C41 C51 C04 121.4(12) . . ?
C51 C61 C11 124.2(12) . . ?
C51 C61 H61 117.9 . . ?
C11 C61 H61 117.9 . . ?
C41 O11 C71 115.2(10) . . ?
O11 C71 C81 110.0(11) . . ?
O11 C71 H71A 109.7 . . ?
C81 C71 H71A 109.7 . . ?
O11 C71 H71B 109.7 . . ?
C81 C71 H71B 109.7 . . ?
H71A C71 H71B 108.2 . . ?
C71 C81 C91 123.6(11) . . ?
C71 C81 H81A 106.4 . . ?
C91 C81 H81A 106.4 . . ?
C71 C81 H81B 106.4 . . ?
C91 C81 H81B 106.4 . . ?
H81A C81 H81B 106.5 . . ?
C101 C91 C81 99.8(13) . . ?
C101 C91 H91A 111.8 . . ?
C81 C91 H91A 111.8 . . ?
C101 C91 H91B 111.8 . . ?
C81 C91 H91B 111.8 . . ?
H91A C91 H91B 109.5 . . ?
C91 C101 H10A 109.5 . . ?
C91 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C91 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C12 C01 C31 113.6(8) . . ?
C12 C01 H01A 108.8 . . ?
C31 C01 H01A 108.8 . . ?
C12 C01 H01B 108.8 . . ?
C31 C01 H01B 108.8 . . ?
H01A C01 H01B 107.7 . . ?
C62 C12 C22 115.4(11) . . ?
C62 C12 C01 122.9(11) . . ?
C22 C12 C01 121.7(10) . . ?
C32 C22 O12 123.7(10) . . ?
C32 C22 C12 119.8(11) . . ?
O12 C22 C12 116.1(10) . . ?
C42 C32 C22 123.1(11) . . ?
C42 C32 C02 116.2(10) . . ?
C22 C32 C02 120.7(10) . . ?
C32 C42 C52 118.4(12) . . ?
C32 C42 H42 120.8 . . ?
C52 C42 H42 120.8 . . ?
C62 C52 C42 116.9(11) . . ?
C62 C52 H52 121.6 . . ?
C42 C52 H52 121.6 . . ?
C12 C62 C52 125.5(11) . . ?
C12 C62 H62 117.3 . . ?
C52 C62 H62 117.3 . . ?
C22 O12 C72 109.9(9) . . ?
O12 C72 C82 115.5(10) . . ?
O12 C72 H72A 108.4 . . ?
C82 C72 H72A 108.4 . . ?
O12 C72 H72B 108.4 . . ?
C82 C72 H72B 108.4 . . ?
H72A C72 H72B 107.5 . . ?
C92 C82 C72 113.5(11) . . ?
C92 C82 H82A 108.9 . . ?
C72 C82 H82A 108.9 . . ?
C92 C82 H82B 108.9 . . ?
C72 C82 H82B 108.9 . . ?
H82A C82 H82B 107.7 . . ?
C82 C92 C102 112.1(10) . . ?
C82 C92 H92A 109.2 . . ?
C102 C92 H92A 109.2 . . ?
C82 C92 H92B 109.2 . . ?
C102 C92 H92B 109.2 . . ?
H92A C92 H92B 107.9 . . ?
C92 C102 H10D 109.5 . . ?
C92 C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
C92 C102 H10F 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C32 C02 C33 105.1(8) . . ?
C32 C02 H02A 110.7 . . ?
C33 C02 H02A 110.7 . . ?
C32 C02 H02B 110.7 . . ?
C33 C02 H02B 110.7 . . ?
H02A C02 H02B 108.8 . . ?
C23 C13 C63 117.0(12) . . ?
C23 C13 C4F 117.8(11) . . ?
C63 C13 C4F 125.1(11) . . ?
C13 C23 C33 121.5(12) . . ?
C13 C23 H23 119.2 . . ?
C33 C23 H23 119.2 . . ?
C23 C33 C43 120.8(11) . . ?
C23 C33 C02 119.9(11) . . ?
C43 C33 C02 119.3(11) . . ?
O13 C43 C33 122.8(11) . . ?
O13 C43 C53 119.2(10) . . ?
C33 C43 C53 117.9(11) . . ?
C63 C53 C43 119.0(11) . . ?
C63 C53 C03 121.4(12) . . ?
C43 C53 C03 119.3(11) . . ?
C53 C63 C13 122.7(11) . . ?
C53 C63 H63 118.7 . . ?
C13 C63 H63 118.7 . . ?
C43 O13 C73 113.4(9) . . ?
O13 C73 C83 110.0(10) . . ?
O13 C73 H73A 109.7 . . ?
C83 C73 H73A 109.7 . . ?
O13 C73 H73B 109.7 . . ?
C83 C73 H73B 109.7 . . ?
H73A C73 H73B 108.2 . . ?
C73 C83 C93 112.8(12) . . ?
C73 C83 H83A 109.0 . . ?
C93 C83 H83A 109.0 . . ?
C73 C83 H83B 109.0 . . ?
C93 C83 H83B 109.0 . . ?
H83A C83 H83B 107.8 . . ?
C103 C93 C83 118.1(12) . . ?
C103 C93 H93A 107.8 . . ?
C83 C93 H93A 107.8 . . ?
C103 C93 H93B 107.8 . . ?
C83 C93 H93B 107.8 . . ?
H93A C93 H93B 107.1 . . ?
C93 C103 H10G 109.5 . . ?
C93 C103 H10H 109.5 . . ?
H10G C103 H10H 109.5 . . ?
C93 C103 H10I 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C14 C03 C53 112.2(9) . . ?
C14 C03 H03A 109.2 . . ?
C53 C03 H03A 109.2 . . ?
C14 C03 H03B 109.2 . . ?
C53 C03 H03B 109.2 . . ?
H03A C03 H03B 107.9 . . ?
C64 C14 C24 117.0(11) . . ?
C64 C14 C03 125.1(10) . . ?
C24 C14 C03 117.9(10) . . ?
C34 C24 O14 121.6(9) . . ?
C34 C24 C14 120.4(11) . . ?
O14 C24 C14 117.9(11) . . ?
C44 C34 C24 121.5(10) . . ?
C44 C34 C04 118.3(11) . . ?
C24 C34 C04 120.1(11) . . ?
C34 C44 C54 118.2(12) . . ?
C34 C44 H44 120.9 . . ?
C54 C44 H44 120.9 . . ?
C64 C54 C44 118.5(12) . . ?
C64 C54 H54 120.8 . . ?
C44 C54 H54 120.8 . . ?
C14 C64 C54 124.3(10) . . ?
C14 C64 H64 117.9 . . ?
C54 C64 H64 117.9 . . ?
C24 O14 C74 115.2(9) . . ?
O14 C74 C84 108.7(10) . . ?
O14 C74 H74A 110.0 . . ?
C84 C74 H74A 110.0 . . ?
O14 C74 H74B 110.0 . . ?
C84 C74 H74B 110.0 . . ?
H74A C74 H74B 108.3 . . ?
C74 C84 C94 110.8(11) . . ?
C74 C84 H84A 109.5 . . ?
C94 C84 H84A 109.5 . . ?
C74 C84 H84B 109.5 . . ?
C94 C84 H84B 109.5 . . ?
H84A C84 H84B 108.1 . . ?
C84 C94 C104 112.9(11) . . ?
C84 C94 H94A 109.0 . . ?
C104 C94 H94A 109.0 . . ?
C84 C94 H94B 109.0 . . ?
C104 C94 H94B 109.0 . . ?
H94A C94 H94B 107.8 . . ?
C94 C104 H10J 109.5 . . ?
C94 C104 H10K 109.5 . . ?
H10J C104 H10K 109.5 . . ?
C94 C104 H10L 109.5 . . ?
H10J C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
C51 C04 C34 111.0(9) . . ?
C51 C04 H04A 109.4 . . ?
C34 C04 H04A 109.4 . . ?
C51 C04 H04B 109.4 . . ?
C34 C04 H04B 109.4 . . ?
H04A C04 H04B 108.0 . . ?
F5A P1 F4A 89.2(5) . . ?
F5A P1 F1A 93.2(4) . . ?
F4A P1 F1A 177.6(6) . . ?
F5A P1 F6A 91.4(5) . . ?
F4A P1 F6A 89.9(5) . . ?
F1A P1 F6A 89.3(5) . . ?
F5A P1 F2A 90.4(5) . . ?
F4A P1 F2A 90.6(5) . . ?
F1A P1 F2A 90.1(4) . . ?
F6A P1 F2A 178.1(6) . . ?
F5A P1 F3A 177.9(5) . . ?
F4A P1 F3A 89.2(4) . . ?
F1A P1 F3A 88.5(5) . . ?
F6A P1 F3A 89.7(5) . . ?
F2A P1 F3A 88.4(4) . . ?
F6B P2 F5B 87.8(5) . . ?
F6B P2 F2B 89.3(5) . . ?
F5B P2 F2B 92.1(5) . . ?
F6B P2 F3B 93.6(5) . . ?
F5B P2 F3B 177.4(5) . . ?
F2B P2 F3B 90.0(5) . . ?
F6B P2 F4B 179.8(7) . . ?
F5B P2 F4B 92.1(5) . . ?
F2B P2 F4B 91.0(6) . . ?
F3B P2 F4B 86.4(5) . . ?
F6B P2 F1B 88.5(5) . . ?
F5B P2 F1B 89.8(5) . . ?
F2B P2 F1B 177.0(6) . . ?
F3B P2 F1B 88.2(4) . . ?
F4B P2 F1B 91.3(5) . . ?
O1S C1S C2S 122.8(18) . . ?
O1S C1S C3S 120.9(17) . . ?
C2S C1S C3S 116.2(15) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C1S C3S H3SA 109.5 . . ?
C1S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
C1S C3S H3SC 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
C1K N1 C11K 121.9(12) . . ?
C1K N1 C1L 119.6(12) . . ?
C11K N1 C1L 118.3(11) . . ?
C8K N2 C10K 120.1(13) . . ?
C8K N2 C2L 120.5(11) . . ?
C10K N2 C2L 118.7(11) . . ?
N1 C1K C2K 121.7(13) . . ?
N1 C1K H1K 119.2 . . ?
C2K C1K H1K 119.2 . . ?
C3K C2K C1K 119.3(13) . . ?
C3K C2K H2K 120.4 . . ?
C1K C2K H2K 120.4 . . ?
C2K C3K C9K 118.2(12) . . ?
C2K C3K H3K 120.9 . . ?
C9K C3K H3K 120.9 . . ?
C5K C4K C9K 121.8(14) . . ?
C5K C4K H4K 119.1 . . ?
C9K C4K H4K 119.1 . . ?
C4K C5K C12K 121.4(15) . . ?
C4K C5K H5K 119.3 . . ?
C12K C5K H5K 119.3 . . ?
C7K C6K C12K 121.9(14) . . ?
C7K C6K H6K 119.1 . . ?
C12K C6K H6K 119.1 . . ?
C6K C7K C8K 118.4(14) . . ?
C6K C7K H7K 120.8 . . ?
C8K C7K H7K 120.8 . . ?
N2 C8K C7K 121.3(12) . . ?
N2 C8K H8K 119.4 . . ?
C7K C8K H8K 119.4 . . ?
C11K C9K C3K 121.7(13) . . ?
C11K C9K C4K 115.5(14) . . ?
C3K C9K C4K 122.5(13) . . ?
N2 C10K C12K 122.2(14) . . ?
N2 C10K C11K 119.6(13) . . ?
C12K C10K C11K 118.1(12) . . ?
N1 C11K C9K 117.2(13) . . ?
N1 C11K C10K 119.9(11) . . ?
C9K C11K C10K 122.9(12) . . ?
C10K C12K C6K 116.0(12) . . ?
C10K C12K C5K 119.5(14) . . ?
C6K C12K C5K 124.5(14) . . ?
C2L C1L N1 109.7(9) . . ?
C2L C1L H1LA 109.7 . . ?
N1 C1L H1LA 109.7 . . ?
C2L C1L H2LA 109.7 . . ?
N1 C1L H2LA 109.7 . . ?
H1LA C1L H2LA 108.2 . . ?
C1L C2L N2 109.9(11) . . ?
C1L C2L H3L 109.7 . . ?
N2 C2L H3L 109.7 . . ?
C1L C2L H4L 109.7 . . ?
N2 C2L H4L 109.7 . . ?
H3L C2L H4L 108.2 . . ?
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
C1A C6A 1.407(17) . ?
C1A C11 1.415(17) . ?
C1A C2A 1.416(14) . ?
C2A C3A 1.346(15) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.453(15) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.403(15) . ?
C4A C1B 1.477(17) . ?
C5A C6A 1.379(17) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C1B C6B 1.378(16) . ?
C1B C2B 1.393(16) . ?
C2B C3B 1.356(17) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.389(17) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.373(16) . ?
C4B C1C 1.435(17) . ?
C5B C6B 1.357(17) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C1C C2C 1.377(17) . ?
C1C C6C 1.448(16) . ?
C2C C3C 1.348(17) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.394(14) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.398(17) . ?
C4C C1D 1.507(17) . ?
C5C C6C 1.369(16) . ?
C5C H5C 0.9500 . ?
C6C H6C 0.9500 . ?
C1D C6D 1.351(16) . ?
C1D C2D 1.418(13) . ?
C2D C3D 1.382(14) . ?
C2D H2D 0.9500 . ?
C3D C4D 1.368(15) . ?
C3D H3D 0.9500 . ?
C4D C5D 1.441(14) . ?
C4D C1E 1.454(16) . ?
C5D C6D 1.405(15) . ?
C5D H5D 0.9500 . ?
C6D H6D 0.9500 . ?
C1E C2E 1.397(16) . ?
C1E C6E 1.405(16) . ?
C2E C3E 1.326(16) . ?
C2E H2E 0.9500 . ?
C3E C4E 1.402(16) . ?
C3E H3E 0.9500 . ?
C4E C5E 1.410(15) . ?
C4E C1F 1.462(16) . ?
C5E C6E 1.346(16) . ?
C5E H5E 0.9500 . ?
C6E H6E 0.9500 . ?
C1F C6F 1.316(16) . ?
C1F C2F 1.394(15) . ?
C2F C3F 1.418(15) . ?
C2F H2F 0.9500 . ?
C3F C4F 1.401(16) . ?
C3F H3F 0.9500 . ?
C4F C5F 1.365(15) . ?
C4F C13 1.470(16) . ?
C5F C6F 1.367(17) . ?
C5F H5F 0.9500 . ?
C6F H6F 0.9500 . ?
C11 C61 1.377(14) . ?
C11 C21 1.433(15) . ?
C21 C31 1.378(16) . ?
C21 H21 0.9500 . ?
C31 C41 1.385(15) . ?
C31 C01 1.513(14) . ?
C41 O11 1.385(15) . ?
C41 C51 1.386(16) . ?
C51 C61 1.362(16) . ?
C51 C04 1.538(13) . ?
C61 H61 0.9500 . ?
O11 C71 1.425(12) . ?
C71 C81 1.474(17) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C81 C91 1.644(19) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C91 C101 1.378(13) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C01 C12 1.456(14) . ?
C01 H01A 0.9900 . ?
C01 H01B 0.9900 . ?
C12 C62 1.369(15) . ?
C12 C22 1.444(14) . ?
C22 C32 1.364(14) . ?
C22 O12 1.374(13) . ?
C32 C42 1.353(14) . ?
C32 C02 1.588(12) . ?
C42 C52 1.449(13) . ?
C42 H42 0.9500 . ?
C52 C62 1.378(14) . ?
C52 H52 0.9500 . ?
C62 H62 0.9500 . ?
O12 C72 1.428(13) . ?
C72 C82 1.520(13) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C82 C92 1.465(15) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C92 C102 1.557(11) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C02 C33 1.600(13) . ?
C02 H02A 0.9900 . ?
C02 H02B 0.9900 . ?
C13 C23 1.371(14) . ?
C13 C63 1.395(15) . ?
C23 C33 1.387(16) . ?
C23 H23 0.9500 . ?
C33 C43 1.389(15) . ?
C43 O13 1.383(13) . ?
C43 C53 1.402(16) . ?
C53 C63 1.383(16) . ?
C53 C03 1.502(14) . ?
C63 H63 0.9500 . ?
O13 C73 1.442(12) . ?
C73 C83 1.488(15) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C83 C93 1.511(15) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C93 C103 1.496(15) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C03 C14 1.488(14) . ?
C03 H03A 0.9900 . ?
C03 H03B 0.9900 . ?
C14 C64 1.341(15) . ?
C14 C24 1.432(13) . ?
C24 C34 1.394(15) . ?
C24 O14 1.395(13) . ?
C34 C44 1.380(16) . ?
C34 C04 1.557(12) . ?
C44 C54 1.428(14) . ?
C44 H44 0.9500 . ?
C54 C64 1.396(15) . ?
C54 H54 0.9500 . ?
C64 H64 0.9500 . ?
O14 C74 1.429(13) . ?
C74 C84 1.510(15) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C84 C94 1.513(16) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C94 C104 1.533(15) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C104 H10J 0.9800 . ?
C104 H10K 0.9800 . ?
C104 H10L 0.9800 . ?
C04 H04A 0.9900 . ?
C04 H04B 0.9900 . ?
P1 F5A 1.570(8) . ?
P1 F4A 1.572(7) . ?
P1 F1A 1.580(7) . ?
P1 F6A 1.583(8) . ?
P1 F2A 1.597(8) . ?
P1 F3A 1.634(8) . ?
P2 F6B 1.551(9) . ?
P2 F5B 1.558(8) . ?
P2 F2B 1.564(9) . ?
P2 F3B 1.589(9) . ?
P2 F4B 1.598(9) . ?
P2 F1B 1.608(8) . ?
O1S C1S 1.167(17) . ?
C1S C2S 1.454(17) . ?
C1S C3S 1.482(19) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
N1 C1K 1.300(15) . ?
N1 C11K 1.404(15) . ?
N1 C1L 1.474(12) . ?
N2 C8K 1.313(15) . ?
N2 C10K 1.349(14) . ?
N2 C2L 1.502(15) . ?
C1K C2K 1.465(14) . ?
C1K H1K 0.9500 . ?
C2K C3K 1.352(16) . ?
C2K H2K 0.9500 . ?
C3K C9K 1.430(19) . ?
C3K H3K 0.9500 . ?
C4K C5K 1.344(19) . ?
C4K C9K 1.441(19) . ?
C4K H4K 0.9500 . ?
C5K C12K 1.441(16) . ?
C5K H5K 0.9500 . ?
C6K C7K 1.355(15) . ?
C6K C12K 1.383(17) . ?
C6K H6K 0.9500 . ?
C7K C8K 1.377(16) . ?
C7K H7K 0.9500 . ?
C8K H8K 0.9500 . ?
C9K C11K 1.416(16) . ?
C10K C12K 1.377(18) . ?
C10K C11K 1.427(18) . ?
C1L C2L 1.469(15) . ?
C1L H1LA 0.9900 . ?
C1L H2LA 0.9900 . ?
C2L H3L 0.9900 . ?
C2L H4L 0.9900 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C84 H84B O13 0.99 2.31 3.181(15) 146.5 .
C1L H1LA F3B 0.99 2.24 3.203(16) 162.6 2_656
C2L H3L F3B 0.99 2.29 3.267(13) 167.7 4_565
