#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/44/7114456.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_7114456
loop_
_publ_author_name
'Makha, Mohamed'
'Hardie, Michaele J.'
'Raston, Colin L.'
_publ_section_title
;
 Inter-digitation approach to encapsulation of C60: [C60 ⊂
 (p-phenylcalix[5]arene)2]
;
_journal_issue                   14
_journal_name_full               'Chemical Communications'
_journal_page_first              1446
_journal_page_last               1447
_journal_paper_doi               10.1039/b203688f
_journal_year                    2002
_chemical_formula_sum            'C200.5 H112 O10'
_chemical_formula_weight         2680.90
_chemical_name_common            '(p-phenylcalix[5]arene) fullerene-C60'
_chemical_name_systematic
;
bis(para-phenylcalix[5]arene)buckminsterfullerene toluene solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.676(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.4539(2)
_cell_length_b                   17.3036(1)
_cell_length_c                   50.3034(5)
_cell_measurement_temperature    150(1)
_cell_volume                     26328.2(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0847
_diffrn_reflns_av_sigmaI/netI    0.0968
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            71483
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             11160
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2469
_refine_ls_number_reflns         22692
_refine_ls_number_restraints     2230
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1387
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.067
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[σ²(Fo²)+(0.0885P)²+18.2890P] where P==(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1499
_refine_ls_wR_factor_ref         0.1961
_reflns_number_gt                12507
_reflns_number_total             22692
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b203688f.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        26328.2(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C200.50 H112 O10'
_cod_database_code               7114456
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O1 O 0.39501(7) 0.37974(13) 0.09413(4) 0.0373(5) Uani 1 1 d D
O2 O 0.36731(7) 0.47101(13) 0.05134(4) 0.0379(6) Uani 1 1 d D
O3 O 0.38374(7) 0.62057(13) 0.06565(4) 0.0384(5) Uani 1 1 d D
O4 O 0.41958(7) 0.61598(13) 0.11841(4) 0.0366(5) Uani 1 1 d D
O5 O 0.42972(7) 0.46742(13) 0.13523(4) 0.0376(5) Uani 1 1 d D
O6 O 0.48089(7) 0.84274(13) 0.16124(4) 0.0392(6) Uani 1 1 d D
O7 O 0.47450(7) 0.98859(14) 0.18086(5) 0.0431(6) Uani 1 1 d D
O8 O 0.45579(7) 1.09003(13) 0.14043(5) 0.0402(6) Uani 1 1 d D
O9 O 0.45139(7) 1.00837(13) 0.09353(4) 0.0391(6) Uani 1 1 d D
O10 O 0.47155(7) 0.85876(13) 0.10744(4) 0.0363(5) Uani 1 1 d D
C1 C 0.36813(10) 0.31841(18) 0.09981(6) 0.0310(7) Uani 1 1 d .
C2 C 0.37284(10) 0.28623(18) 0.12565(6) 0.0300(7) Uani 1 1 d .
C3 C 0.34609(10) 0.22432(19) 0.13031(6) 0.0358(8) Uani 1 1 d .
H13 H 0.3489 0.2021 0.1473 0.043 Uiso 1 1 calc R
C4 C 0.31490(11) 0.19381(19) 0.11049(6) 0.0345(8) Uani 1 1 d .
C5 C 0.31239(10) 0.22640(19) 0.08489(6) 0.0361(8) Uani 1 1 d .
H14 H 0.2921 0.2064 0.0714 0.043 Uiso 1 1 calc R
C6 C 0.33912(10) 0.28754(19) 0.07895(6) 0.0322(8) Uani 1 1 d .
C7 C 0.28784(11) 0.1252(2) 0.11599(6) 0.0395(8) Uani 1 1 d .
C8 C 0.30743(15) 0.0547(3) 0.12042(11) 0.0846(15) Uani 1 1 d .
H15 H 0.3378 0.0501 0.1203 0.102 Uiso 1 1 calc R
C9 C 0.28258(17) -0.0108(3) 0.12508(12) 0.0977(18) Uani 1 1 d .
H17 H 0.2966 -0.0585 0.1275 0.117 Uiso 1 1 calc R
C10 C 0.23855(15) -0.0058(3) 0.12612(8) 0.0664(12) Uani 1 1 d .
H19 H 0.2222 -0.0490 0.1300 0.080 Uiso 1 1 calc R
C11 C 0.21859(17) 0.0646(3) 0.12137(12) 0.0977(18) Uani 1 1 d .
H11 H 0.1882 0.0692 0.1216 0.117 Uiso 1 1 calc R
C12 C 0.24347(14) 0.1293(3) 0.11621(11) 0.0821(15) Uani 1 1 d .
H12 H 0.2293 0.1765 0.1128 0.099 Uiso 1 1 calc R
C13 C 0.34010(11) 0.31159(19) 0.05009(6) 0.0347(8) Uani 1 1 d .
H13A H 0.3327 0.2666 0.0390 0.042 Uiso 1 1 calc R
H13B H 0.3703 0.3256 0.0479 0.042 Uiso 1 1 calc R
C14 C 0.32556(10) 0.45360(19) 0.03865(6) 0.0311(7) Uani 1 1 d .
C15 C 0.31030(10) 0.37752(18) 0.03907(6) 0.0305(7) Uani 1 1 d .
C16 C 0.26817(10) 0.36155(19) 0.02641(6) 0.0325(8) Uani 1 1 d .
H16 H 0.2570 0.3117 0.0272 0.039 Uiso 1 1 calc R
C17 C 0.24221(10) 0.41827(19) 0.01258(6) 0.0325(8) Uani 1 1 d .
C18 C 0.26012(10) 0.49178(19) 0.01122(6) 0.0315(8) Uani 1 1 d .
H18 H 0.2436 0.5296 0.0014 0.038 Uiso 1 1 calc R
C19 C 0.30176(10) 0.51125(18) 0.02387(6) 0.0320(7) Uani 1 1 d .
C20 C 0.19746(10) 0.40117(19) -0.00159(6) 0.0337(8) Uani 1 1 d .
C21 C 0.16641(11) 0.3602(2) 0.01104(7) 0.0385(8) Uani 1 1 d .
H21 H 0.1742 0.3402 0.0281 0.046 Uiso 1 1 calc R
C22 C 0.12422(11) 0.3489(2) -0.00153(7) 0.0478(9) Uani 1 1 d .
H22 H 0.1038 0.3216 0.0072 0.057 Uiso 1 1 calc R
C23 C 0.11199(12) 0.3776(2) -0.02678(8) 0.0534(10) Uani 1 1 d .
H23 H 0.0832 0.3709 -0.0349 0.064 Uiso 1 1 calc R
C24 C 0.14261(12) 0.4166(2) -0.04001(7) 0.0523(10) Uani 1 1 d .
H24 H 0.1348 0.4349 -0.0573 0.063 Uiso 1 1 calc R
C25 C 0.18507(12) 0.4283(2) -0.02738(7) 0.0430(9) Uani 1 1 d .
H25 H 0.2055 0.4548 -0.0363 0.052 Uiso 1 1 calc R
C26 C 0.32147(11) 0.59018(18) 0.01929(6) 0.0338(8) Uani 1 1 d .
H26A H 0.3530 0.5837 0.0188 0.041 Uiso 1 1 calc R
H26B H 0.3091 0.6082 0.0017 0.041 Uiso 1 1 calc R
C27 C 0.34731(10) 0.66860(18) 0.06088(6) 0.0299(7) Uani 1 1 d .
C28 C 0.31486(10) 0.65315(18) 0.03945(6) 0.0311(7) Uani 1 1 d .
C29 C 0.27834(10) 0.70160(18) 0.03568(6) 0.0318(8) Uani 1 1 d .
H29 H 0.2566 0.6917 0.0215 0.038 Uiso 1 1 calc R
C30 C 0.27300(10) 0.76503(19) 0.05239(6) 0.0313(7) Uani 1 1 d .
C31 C 0.30768(10) 0.78020(19) 0.07240(6) 0.0319(7) Uani 1 1 d .
H31 H 0.3056 0.8231 0.0833 0.038 Uiso 1 1 calc R
C32 C 0.34503(10) 0.73403(19) 0.07670(6) 0.0310(7) Uani 1 1 d .
C33 C 0.23304(10) 0.81445(19) 0.04989(6) 0.0328(8) Uani 1 1 d .
C34 C 0.19085(10) 0.7843(2) 0.04269(6) 0.0390(8) Uani 1 1 d .
H34 H 0.1878 0.7331 0.0372 0.047 Uiso 1 1 calc R
C35 C 0.15326(12) 0.8296(2) 0.04354(7) 0.0491(10) Uani 1 1 d .
H35 H 0.1253 0.8084 0.0390 0.059 Uiso 1 1 calc R
C36 C 0.15749(13) 0.9059(3) 0.05105(7) 0.0614(12) Uani 1 1 d .
H36 H 0.1324 0.9362 0.0519 0.074 Uiso 1 1 calc R
C37 C 0.19924(13) 0.9377(2) 0.05730(7) 0.0599(11) Uani 1 1 d .
H37 H 0.2021 0.9897 0.0619 0.072 Uiso 1 1 calc R
C38 C 0.23625(12) 0.8929(2) 0.05674(7) 0.0446(9) Uani 1 1 d .
H38 H 0.2640 0.9150 0.0610 0.053 Uiso 1 1 calc R
C39 C 0.38342(10) 0.75917(19) 0.09675(6) 0.0332(8) Uani 1 1 d .
H39A H 0.3852 0.8151 0.0962 0.040 Uiso 1 1 calc R
H39B H 0.4104 0.7391 0.0909 0.040 Uiso 1 1 calc R
C40 C 0.40294(10) 0.66753(19) 0.13574(6) 0.0308(7) Uani 1 1 d .
C41 C 0.38232(9) 0.73501(18) 0.12581(6) 0.0285(7) Uani 1 1 d .
C42 C 0.36395(10) 0.78355(19) 0.14343(6) 0.0339(8) Uani 1 1 d .
H42 H 0.3499 0.8286 0.1369 0.041 Uiso 1 1 calc R
C43 C 0.36586(10) 0.76683(18) 0.17077(6) 0.0312(7) Uani 1 1 d .
C44 C 0.39049(10) 0.70251(19) 0.18015(6) 0.0335(8) Uani 1 1 d .
H44 H 0.3940 0.6923 0.1984 0.040 Uiso 1 1 calc R
C45 C 0.40991(10) 0.65326(18) 0.16320(6) 0.0309(7) Uani 1 1 d .
C46 C 0.34258(10) 0.81601(19) 0.18905(6) 0.0345(8) Uani 1 1 d .
C47 C 0.30187(11) 0.8490(2) 0.18025(7) 0.0400(8) Uani 1 1 d .
H47 H 0.2900 0.8423 0.1625 0.048 Uiso 1 1 calc R
C48 C 0.27860(12) 0.8916(2) 0.19722(7) 0.0494(10) Uani 1 1 d .
H48 H 0.2515 0.9134 0.1908 0.059 Uiso 1 1 calc R
C49 C 0.29536(12) 0.9019(2) 0.22362(7) 0.0512(10) Uani 1 1 d .
H49 H 0.2797 0.9299 0.2352 0.061 Uiso 1 1 calc R
C50 C 0.33573(12) 0.8699(2) 0.23264(7) 0.0506(10) Uani 1 1 d .
H50 H 0.3474 0.8762 0.2504 0.061 Uiso 1 1 calc R
C51 C 0.35899(12) 0.8286(2) 0.21564(6) 0.0428(9) Uani 1 1 d .
H51 H 0.3865 0.8086 0.2221 0.051 Uiso 1 1 calc R
C52 C 0.43991(10) 0.58814(19) 0.17468(6) 0.0345(8) Uani 1 1 d .
H52A H 0.4622 0.5798 0.1627 0.041 Uiso 1 1 calc R
H52B H 0.4551 0.6055 0.1916 0.041 Uiso 1 1 calc R
C53 C 0.41641(10) 0.45230(19) 0.16022(6) 0.0319(8) Uani 1 1 d .
C54 C 0.41861(10) 0.51115(18) 0.17929(6) 0.0308(7) Uani 1 1 d .
C55 C 0.40406(10) 0.49407(19) 0.20386(6) 0.0338(8) Uani 1 1 d .
H55 H 0.4046 0.5330 0.2166 0.041 Uiso 1 1 calc R
C56 C 0.38864(10) 0.42098(19) 0.21020(6) 0.0323(8) Uani 1 1 d .
C57 C 0.38953(10) 0.3633(2) 0.19091(6) 0.0328(8) Uani 1 1 d .
H57 H 0.3804 0.3137 0.1949 0.039 Uiso 1 1 calc R
C58 C 0.40348(9) 0.37708(19) 0.16599(6) 0.0310(7) Uani 1 1 d .
C59 C 0.37512(10) 0.40583(19) 0.23705(6) 0.0339(8) Uani 1 1 d .
C60 C 0.35257(11) 0.4609(2) 0.25049(7) 0.0455(9) Uani 1 1 d .
H60 H 0.3446 0.5075 0.2420 0.055 Uiso 1 1 calc R
C61 C 0.34181(13) 0.4480(2) 0.27593(7) 0.0534(10) Uani 1 1 d .
H61 H 0.3270 0.4860 0.2845 0.064 Uiso 1 1 calc R
C62 C 0.35270(13) 0.3795(2) 0.28890(7) 0.0541(10) Uani 1 1 d .
H62 H 0.3452 0.3708 0.3061 0.065 Uiso 1 1 calc R
C63 C 0.37484(12) 0.3237(2) 0.27609(7) 0.0509(10) Uani 1 1 d .
H63 H 0.3826 0.2773 0.2847 0.061 Uiso 1 1 calc R
C64 C 0.38565(11) 0.3365(2) 0.25038(7) 0.0410(8) Uani 1 1 d .
H64 H 0.4002 0.2981 0.2419 0.049 Uiso 1 1 calc R
C65 C 0.40991(10) 0.31052(19) 0.14715(6) 0.0334(8) Uani 1 1 d .
H65A H 0.4177 0.2654 0.1582 0.040 Uiso 1 1 calc R
H65B H 0.4354 0.3229 0.1381 0.040 Uiso 1 1 calc R
C66 C 0.51820(10) 0.80310(18) 0.17233(6) 0.0327(8) Uani 1 1 d .
C67 C 0.53638(11) 0.81935(19) 0.19830(6) 0.0351(8) Uani 1 1 d .
C68 C 0.57532(11) 0.78182(19) 0.20811(6) 0.0379(8) Uani 1 1 d .
H68 H 0.5884 0.7939 0.2253 0.045 Uiso 1 1 calc R
C69 C 0.59563(11) 0.72695(19) 0.19338(6) 0.0352(8) Uani 1 1 d .
C70 C 0.57408(10) 0.70771(19) 0.16826(6) 0.0327(8) Uani 1 1 d .
H70 H 0.5859 0.6689 0.1584 0.039 Uiso 1 1 calc R
C71 C 0.53533(10) 0.74491(18) 0.15735(6) 0.0311(7) Uani 1 1 d .
C72 C 0.63836(11) 0.68966(19) 0.20401(7) 0.0402(8) Uani 1 1 d .
C73 C 0.65088(13) 0.6834(2) 0.23149(7) 0.0542(10) Uani 1 1 d .
H73 H 0.6315 0.6991 0.2434 0.065 Uiso 1 1 calc R
C74 C 0.69195(14) 0.6539(2) 0.24111(9) 0.0692(13) Uani 1 1 d .
H74 H 0.7002 0.6515 0.2595 0.083 Uiso 1 1 calc R
C75 C 0.72071(14) 0.6281(2) 0.22381(10) 0.0726(13) Uani 1 1 d .
H75 H 0.7480 0.6075 0.2304 0.087 Uiso 1 1 calc R
C76 C 0.70862(12) 0.6332(2) 0.19668(9) 0.0593(11) Uani 1 1 d .
H76 H 0.7278 0.6157 0.1849 0.071 Uiso 1 1 calc R
C77 C 0.66794(11) 0.6644(2) 0.18679(8) 0.0464(9) Uani 1 1 d .
H77 H 0.6604 0.6683 0.1684 0.056 Uiso 1 1 calc R
C78 C 0.51328(12) 0.8724(2) 0.21631(7) 0.0416(9) Uani 1 1 d .
H78A H 0.4818 0.8705 0.2103 0.050 Uiso 1 1 calc R
H78B H 0.5175 0.8510 0.2342 0.050 Uiso 1 1 calc R
C79 C 0.50535(10) 1.0131(2) 0.20158(6) 0.0377(8) Uani 1 1 d .
C80 C 0.51269(10) 1.0916(2) 0.20647(6) 0.0353(8) Uani 1 1 d .
C81 C 0.54530(11) 1.1124(2) 0.22708(6) 0.0402(8) Uani 1 1 d .
H81 H 0.5510 1.1646 0.2303 0.048 Uiso 1 1 calc R
C82 C 0.56963(11) 1.0576(2) 0.24300(6) 0.0378(8) Uani 1 1 d .
C83 C 0.55863(11) 0.9801(2) 0.23842(6) 0.0398(8) Uani 1 1 d .
H83 H 0.5733 0.9428 0.2494 0.048 Uiso 1 1 calc R
C84 C 0.52679(11) 0.9564(2) 0.21822(6) 0.0384(8) Uani 1 1 d .
C85 C 0.60476(11) 1.0797(2) 0.26455(7) 0.0406(8) Uani 1 1 d .
C86 C 0.63202(12) 1.1429(2) 0.26170(7) 0.0472(9) Uani 1 1 d .
H86 H 0.6283 1.1710 0.2458 0.057 Uiso 1 1 calc R
C87 C 0.66464(13) 1.1652(2) 0.28192(8) 0.0582(11) Uani 1 1 d .
H87 H 0.6824 1.2080 0.2798 0.070 Uiso 1 1 calc R
C88 C 0.67002(13) 1.1217(3) 0.30535(7) 0.0595(11) Uani 1 1 d .
H88 H 0.6915 1.1361 0.3191 0.071 Uiso 1 1 calc R
C89 C 0.64413(12) 1.0580(3) 0.30859(7) 0.0572(11) Uani 1 1 d .
H89 H 0.6486 1.0288 0.3242 0.069 Uiso 1 1 calc R
C90 C 0.61173(12) 1.0379(2) 0.28855(7) 0.0476(9) Uani 1 1 d .
H90 H 0.5939 0.9955 0.2909 0.057 Uiso 1 1 calc R
C91 C 0.48359(11) 1.1531(2) 0.19220(6) 0.0387(8) Uani 1 1 d .
H91A H 0.4814 1.1953 0.2047 0.046 Uiso 1 1 calc R
H91B H 0.4542 1.1315 0.1882 0.046 Uiso 1 1 calc R
C92 C 0.48107(10) 1.15708(18) 0.14123(6) 0.0324(8) Uani 1 1 d .
C93 C 0.48677(10) 1.19607(19) 0.11752(6) 0.0330(8) Uani 1 1 d .
C94 C 0.51283(10) 1.26178(19) 0.11928(6) 0.0342(8) Uani 1 1 d .
H94 H 0.5183 1.2864 0.1036 0.041 Uiso 1 1 calc R
C95 C 0.53108(10) 1.29240(19) 0.14364(6) 0.0332(8) Uani 1 1 d .
C96 C 0.52201(10) 1.25456(19) 0.16692(7) 0.0364(8) Uani 1 1 d .
H96 H 0.5331 1.2752 0.1834 0.044 Uiso 1 1 calc R
C97 C 0.49697(10) 1.18716(19) 0.16641(6) 0.0332(8) Uani 1 1 d .
C98 C 0.55751(11) 1.3647(2) 0.14447(7) 0.0389(8) Uani 1 1 d .
C99 C 0.58755(11) 1.3768(2) 0.12595(7) 0.0461(9) Uani 1 1 d .
H99 H 0.5911 1.3393 0.1131 0.055 Uiso 1 1 calc R
C100 C 0.61221(13) 1.4447(2) 0.12658(8) 0.0570(11) Uani 1 1 d .
H100 H 0.6324 1.4521 0.1143 0.068 Uiso 1 1 calc R
C101 C 0.60688(14) 1.5012(2) 0.14531(8) 0.0629(11) Uani 1 1 d .
H101 H 0.6235 1.5463 0.1458 0.075 Uiso 1 1 calc R
C102 C 0.57662(14) 1.4899(2) 0.16323(8) 0.0616(11) Uani 1 1 d .
H102 H 0.5727 1.5281 0.1757 0.074 Uiso 1 1 calc R
C103 C 0.55207(12) 1.4232(2) 0.16294(7) 0.0476(9) Uani 1 1 d .
H103 H 0.5317 1.4169 0.1752 0.057 Uiso 1 1 calc R
C104 C 0.46277(11) 1.1719(2) 0.09069(6) 0.0383(8) Uani 1 1 d .
H10A H 0.4347 1.1494 0.0939 0.046 Uiso 1 1 calc R
H10B H 0.4563 1.2182 0.0801 0.046 Uiso 1 1 calc R
C105 C 0.47739(10) 1.03639(19) 0.07467(6) 0.0334(8) Uani 1 1 d .
C106 C 0.49236(10) 0.98565(19) 0.05609(6) 0.0330(8) Uani 1 1 d .
C107 C 0.51975(10) 1.01556(19) 0.03814(6) 0.0357(8) Uani 1 1 d .
H107 H 0.5301 0.9825 0.0257 0.043 Uiso 1 1 calc R
C108 C 0.53212(10) 1.09289(19) 0.03828(6) 0.0332(8) Uani 1 1 d .
C109 C 0.51375(10) 1.14221(19) 0.05617(6) 0.0339(8) Uani 1 1 d .
H109 H 0.5206 1.1946 0.0561 0.041 Uiso 1 1 calc R
C110 C 0.48581(10) 1.11533(19) 0.07394(6) 0.0328(8) Uani 1 1 d .
C111 C 0.56314(10) 1.1220(2) 0.01990(6) 0.0349(8) Uani 1 1 d .
C112 C 0.59715(11) 1.0753(2) 0.01249(6) 0.0408(9) Uani 1 1 d .
H112 H 0.6001 1.0250 0.0190 0.049 Uiso 1 1 calc R
C113 C 0.62653(12) 1.1025(2) -0.00429(7) 0.0475(9) Uani 1 1 d .
H113 H 0.6490 1.0706 -0.0088 0.057 Uiso 1 1 calc R
C114 C 0.62279(12) 1.1767(2) -0.01436(7) 0.0501(10) Uani 1 1 d .
H114 H 0.6427 1.1949 -0.0256 0.060 Uiso 1 1 calc R
C115 C 0.58921(13) 1.2233(2) -0.00765(7) 0.0507(10) Uani 1 1 d .
H115 H 0.5863 1.2731 -0.0145 0.061 Uiso 1 1 calc R
C116 C 0.55986(12) 1.1967(2) 0.00918(6) 0.0423(9) Uani 1 1 d .
H116 H 0.5374 1.2292 0.0135 0.051 Uiso 1 1 calc R
C117 C 0.47662(11) 0.90235(18) 0.05333(6) 0.0362(8) Uani 1 1 d .
H11A H 0.4479 0.8990 0.0598 0.043 Uiso 1 1 calc R
H11B H 0.4725 0.8894 0.0344 0.043 Uiso 1 1 calc R
C118 C 0.50170(10) 0.81859(18) 0.09393(6) 0.0308(7) Uani 1 1 d .
C119 C 0.52386(10) 0.75500(18) 0.10573(6) 0.0303(7) Uani 1 1 d .
C120 C 0.55569(10) 0.72009(19) 0.09232(6) 0.0336(8) Uani 1 1 d .
H120 H 0.5721 0.6795 0.1005 0.040 Uiso 1 1 calc R
C121 C 0.56409(10) 0.74397(19) 0.06671(6) 0.0363(8) Uani 1 1 d .
C122 C 0.53780(11) 0.80310(19) 0.05472(7) 0.0381(8) Uani 1 1 d .
H122 H 0.5413 0.8172 0.0373 0.046 Uiso 1 1 calc R
C123 C 0.50659(10) 0.84188(18) 0.06781(6) 0.0327(8) Uani 1 1 d .
C124 C 0.59742(11) 0.70319(19) 0.05265(7) 0.0389(8) Uani 1 1 d .
C125 C 0.63962(12) 0.6896(2) 0.06544(8) 0.0498(10) Uani 1 1 d .
H125 H 0.6473 0.7069 0.0829 0.060 Uiso 1 1 calc R
C126 C 0.67037(14) 0.6502(2) 0.05229(8) 0.0588(11) Uani 1 1 d .
H126 H 0.6985 0.6413 0.0610 0.071 Uiso 1 1 calc R
C127 C 0.65967(14) 0.6238(2) 0.02619(8) 0.0609(11) Uani 1 1 d .
H127 H 0.6805 0.5978 0.0174 0.073 Uiso 1 1 calc R
C128 C 0.61792(15) 0.6369(2) 0.01362(8) 0.0599(11) Uani 1 1 d .
H128 H 0.6103 0.6190 -0.0037 0.072 Uiso 1 1 calc R
C129 C 0.58719(14) 0.6763(2) 0.02649(7) 0.0511(10) Uani 1 1 d .
H129 H 0.5591 0.6851 0.0176 0.061 Uiso 1 1 calc R
C130 C 0.50910(16) 0.4703(3) 0.06548(10) 0.0846(15) Uani 1 1 d .
C131 C 0.53906(13) 0.4988(2) 0.04740(9) 0.0618(11) Uani 1 1 d .
H131 H 0.5559 0.5430 0.0513 0.074 Uiso 1 1 calc R
C132 C 0.54163(15) 0.4576(3) 0.02394(11) 0.0856(16) Uani 1 1 d .
H132 H 0.5607 0.4758 0.0122 0.103 Uiso 1 1 calc R
C133 C 0.51867(18) 0.3939(3) 0.01720(12) 0.1012(18) Uani 1 1 d .
H133 H 0.5212 0.3682 0.0012 0.121 Uiso 1 1 calc R
C134 C 0.49178(14) 0.3684(3) 0.03443(9) 0.0731(13) Uani 1 1 d .
H134 H 0.4764 0.3230 0.0298 0.088 Uiso 1 1 calc R
C135 C 0.48435(12) 0.4010(2) 0.05781(8) 0.0561(10) Uani 1 1 d .
H135 H 0.4643 0.3801 0.0684 0.067 Uiso 1 1 calc R
C136 C 0.5033(2) 0.5106(4) 0.08892(12) 0.125(2) Uani 1 1 d .
H13C H 0.4810 0.5494 0.0850 0.188 Uiso 1 1 calc R
H13D H 0.5306 0.5346 0.0959 0.188 Uiso 1 1 calc R
H13E H 0.4942 0.4752 0.1020 0.188 Uiso 1 1 calc R
C137 C 0.0000 1.1384(4) 0.2500 0.101(3) Uani 1 2 d S
H137 H 0.0000 1.1922 0.2500 0.121 Uiso 1 2 calc SR
C138 C 0.02664(16) 1.0986(3) 0.23476(9) 0.0875(17) Uani 1 1 d .
H138 H 0.0447 1.1253 0.2242 0.105 Uiso 1 1 calc R
C139 C 0.02672(13) 1.0203(3) 0.23502(8) 0.0646(12) Uani 1 1 d .
H139 H 0.0453 0.9936 0.2248 0.078 Uiso 1 1 calc R
C140 C 0.0000 0.9798(3) 0.2500 0.0550(15) Uani 1 2 d S
C141 C 0.0000 0.8925(4) 0.2500 0.119(3) Uani 1 2 d S
H14A H -0.0268 0.8740 0.2561 0.179 Uiso 0.50 1 calc PR
H14B H 0.0249 0.8740 0.2617 0.179 Uiso 0.50 1 calc PR
H14C H 0.0018 0.8740 0.2322 0.179 Uiso 0.50 1 calc PR
C200 C 0.51109(10) 0.71842(19) 0.13111(6) 0.0340(8) Uani 1 1 d .
H20A H 0.4798 0.7275 0.1317 0.041 Uiso 1 1 calc R
H20B H 0.5152 0.6630 0.1298 0.041 Uiso 1 1 calc R
C401 C 0.1102(5) 0.5267(8) 0.0862(3) 0.090(4) Uani 0.50 1 d PU
C402 C 0.1452(5) 0.4793(9) 0.0745(2) 0.087(4) Uani 0.50 1 d PU
C403 C 0.1699(4) 0.4611(8) 0.07237(19) 0.071(3) Uani 0.50 1 d PU
C404 C 0.1552(5) 0.4000(7) 0.0848(2) 0.079(3) Uani 0.50 1 d PU
C405 C 0.1198(5) 0.4024(9) 0.0999(3) 0.102(5) Uani 0.50 1 d PU
C406 C 0.0985(4) 0.4332(8) 0.1064(3) 0.086(4) Uani 0.50 1 d PU
C407 C 0.0844(3) 0.4524(9) 0.1314(3) 0.092(4) Uani 0.50 1 d PU
C408 C 0.0977(4) 0.4919(13) 0.1704(4) 0.119(5) Uani 0.50 1 d PU
C409 C 0.1325(5) 0.4377(9) 0.1872(3) 0.093(4) Uani 0.50 1 d PU
C410 C 0.2391(8) 0.7071(8) 0.1375(4) 0.121(6) Uani 0.50 1 d PU
C411 C 0.2445(6) 0.6585(12) 0.1015(4) 0.110(5) Uani 0.50 1 d PU
C412 C 0.1314(5) 0.5695(10) 0.1910(3) 0.101(4) Uani 0.50 1 d PU
C413 C 0.1012(3) 0.5548(9) 0.1737(2) 0.067(3) Uani 0.50 1 d PU
C414 C 0.0811(3) 0.5040(13) 0.1474(4) 0.110(4) Uani 0.50 1 d PU
C415 C 0.0781(3) 0.5293(8) 0.1274(3) 0.079(3) Uani 0.50 1 d PU
C416 C 0.0873(3) 0.5719(10) 0.1531(3) 0.081(3) Uani 0.50 1 d PU
C417 C 0.0869(3) 0.5590(9) 0.1068(3) 0.079(4) Uani 0.50 1 d PU
C418 C 0.1319(6) 0.6017(7) 0.0816(3) 0.100(5) Uani 0.50 1 d PU
C419 C 0.1224(5) 0.6534(9) 0.1023(4) 0.102(5) Uani 0.50 1 d PU
C420 C 0.1162(6) 0.6719(8) 0.1435(3) 0.093(5) Uani 0.50 1 d PU
C421 C 0.1027(4) 0.6342(10) 0.1522(3) 0.093(4) Uani 0.50 1 d PU
C422 C 0.1499(6) 0.6547(9) 0.1817(4) 0.105(4) Uani 0.50 1 d PU
C423 C 0.1846(7) 0.6792(9) 0.1829(3) 0.116(5) Uani 0.50 1 d PU
C424 C 0.3032(4) 0.5632(13) 0.1286(5) 0.115(5) Uani 0.50 1 d PU
C425 C 0.1717(5) 0.5613(8) 0.20522(19) 0.079(3) Uani 0.50 1 d PU
C426 C 0.1810(8) 0.4633(11) 0.2045(2) 0.117(5) Uani 0.50 1 d PU
C427 C 0.1620(9) 0.4063(13) 0.1917(4) 0.135(6) Uani 0.50 1 d PU
C428 C 0.2025(6) 0.4127(9) 0.1992(3) 0.096(4) Uani 0.50 1 d PU
C429 C 0.1804(5) 0.3564(8) 0.1791(3) 0.079(4) Uani 0.50 1 d PU
C430 C 0.2215(6) 0.3307(8) 0.1602(3) 0.085(4) Uani 0.50 1 d PU
C431 C 0.2606(6) 0.3870(9) 0.1780(4) 0.108(5) Uani 0.50 1 d PU
C432 C 0.2757(6) 0.3782(11) 0.1421(5) 0.113(5) Uani 0.50 1 d PU
C433 C 0.2808(5) 0.3969(10) 0.1270(3) 0.090(4) Uani 0.50 1 d PU
C434 C 0.2858(5) 0.4052(11) 0.1596(5) 0.112(5) Uani 0.50 1 d PU
C435 C 0.2770(5) 0.4188(10) 0.1788(5) 0.107(5) Uani 0.50 1 d PU
C436 C 0.2802(5) 0.4500(12) 0.1054(4) 0.118(5) Uani 0.50 1 d PU
C437 C 0.2558(7) 0.5046(14) 0.0850(3) 0.127(5) Uani 0.50 1 d PU
C438 C 0.2993(4) 0.5285(10) 0.1756(4) 0.104(5) Uani 0.50 1 d PU
C439 C 0.2720(5) 0.6366(9) 0.1783(3) 0.093(5) Uani 0.50 1 d PU
C440 C 0.2147(5) 0.4915(11) 0.07297(19) 0.081(4) Uani 0.50 1 d PU
C441 C 0.2324(6) 0.6415(8) 0.1933(3) 0.101(4) Uani 0.50 1 d PU
C442 C 0.1612(8) 0.5993(10) 0.0763(2) 0.100(5) Uani 0.50 1 d PU
C443 C 0.1958(8) 0.5780(11) 0.0727(2) 0.114(5) Uani 0.50 1 d PU
C444 C 0.1885(6) 0.6328(8) 0.0806(2) 0.094(4) Uani 0.50 1 d PU
C445 C 0.1973(6) 0.6934(7) 0.1018(3) 0.083(4) Uani 0.50 1 d PU
C446 C 0.1740(6) 0.7043(8) 0.1102(3) 0.092(4) Uani 0.50 1 d PU
C447 C 0.1641(6) 0.7180(6) 0.1400(4) 0.102(4) Uani 0.50 1 d PU
C448 C 0.2521(5) 0.5227(7) 0.2048(2) 0.079(4) Uani 0.50 1 d PU
C449 C 0.2763(5) 0.5137(8) 0.1933(3) 0.091(4) Uani 0.50 1 d PU
C450 C 0.2900(4) 0.6079(9) 0.1707(3) 0.101(5) Uani 0.50 1 d PU
C451 C 0.2672(6) 0.6708(10) 0.1302(3) 0.103(5) Uani 0.50 1 d PU
C452 C 0.2855(4) 0.6449(8) 0.1548(4) 0.103(4) Uani 0.50 1 d PU
C453 C 0.2934(5) 0.6186(11) 0.1347(4) 0.101(5) Uani 0.50 1 d PU
C454 C 0.2606(4) 0.5884(9) 0.0920(2) 0.070(3) Uani 0.50 1 d PU
C455 C 0.1642(6) 0.7128(7) 0.1191(3) 0.089(4) Uani 0.50 1 d PU
C456 C 0.1629(7) 0.3301(6) 0.1222(3) 0.103(5) Uani 0.50 1 d PU
C457 C 0.1407(3) 0.3403(5) 0.1310(3) 0.065(3) Uani 0.50 1 d PU
C458 C 0.1419(4) 0.3467(7) 0.1521(4) 0.089(4) Uani 0.50 1 d PU
C459 C 0.1200(5) 0.3710(10) 0.1481(3) 0.104(5) Uani 0.50 1 d PU
C460 C 0.1445(5) 0.3711(8) 0.1715(4) 0.099(4) Uani 0.50 1 d PU
C461 C 0.1348(5) 0.6853(7) 0.1575(4) 0.097(4) Uani 0.50 1 d PU
C462 C 0.1982(8) 0.3612(9) 0.0962(4) 0.114(5) Uani 0.50 1 d PU
C463 C 0.2179(7) 0.3394(8) 0.1137(4) 0.109(5) Uani 0.50 1 d PU
C464 C 0.1799(7) 0.3194(7) 0.1355(3) 0.121(5) Uani 0.50 1 d PU
C465 C 0.2576(6) 0.4404(8) 0.1946(3) 0.088(4) Uani 0.50 1 d PU
C466 C 0.2411(5) 0.4192(11) 0.1971(3) 0.109(5) Uani 0.50 1 d PU
C467 C 0.1915(7) 0.3996(9) 0.0834(3) 0.101(4) Uani 0.50 1 d PU
C468 C 0.2469(5) 0.6899(7) 0.1192(5) 0.100(4) Uani 0.50 1 d PU
C469 C 0.3038(3) 0.5905(9) 0.1476(4) 0.091(4) Uani 0.50 1 d PU
C470 C 0.3101(2) 0.5146(8) 0.1523(4) 0.084(4) Uani 0.50 1 d PU
C471 C 0.1700(7) 0.7030(7) 0.1649(4) 0.112(5) Uani 0.50 1 d PU
C472 C 0.1973(7) 0.3232(7) 0.1252(4) 0.105(5) Uani 0.50 1 d PU
C473 C 0.2535(5) 0.3525(7) 0.1275(3) 0.084(4) Uani 0.50 1 d PU
C474 C 0.3034(4) 0.4990(12) 0.1266(4) 0.108(4) Uani 0.50 1 d PU
C475 C 0.2552(4) 0.6697(6) 0.1752(2) 0.067(3) Uani 0.50 1 d PU
C476 C 0.1945(6) 0.7230(6) 0.1471(3) 0.098(5) Uani 0.50 1 d PU
C477 C 0.1845(6) 0.5075(11) 0.06876(17) 0.095(4) Uani 0.50 1 d PU
C478 C 0.2298(6) 0.3929(9) 0.0924(3) 0.095(4) Uani 0.50 1 d PU
C479 C 0.2258(6) 0.5512(14) 0.0751(2) 0.104(4) Uani 0.50 1 d PU
C480 C 0.1319(5) 0.3709(6) 0.1044(2) 0.074(3) Uani 0.50 1 d PU
C481 C 0.1627(8) 0.3702(8) 0.0950(3) 0.106(5) Uani 0.50 1 d PU
C482 C 0.1352(5) 0.5213(7) 0.0742(2) 0.080(4) Uani 0.50 1 d PU
C483 C 0.0889(4) 0.5094(10) 0.1016(3) 0.098(5) Uani 0.50 1 d PU
C484 C 0.1929(6) 0.3487(10) 0.1744(4) 0.107(5) Uani 0.50 1 d PU
C485 C 0.2134(6) 0.7196(6) 0.1565(3) 0.096(4) Uani 0.50 1 d PU
C486 C 0.1494(5) 0.6077(10) 0.1939(3) 0.096(5) Uani 0.50 1 d PU
C487 C 0.2242(6) 0.3257(6) 0.1398(4) 0.096(4) Uani 0.50 1 d PU
C488 C 0.3045(3) 0.4624(10) 0.1522(4) 0.096(4) Uani 0.50 1 d PU
C489 C 0.2872(4) 0.4984(10) 0.1051(3) 0.087(4) Uani 0.50 1 d PU
C490 C 0.2749(5) 0.6205(10) 0.1075(4) 0.102(4) Uani 0.50 1 d PU
C491 C 0.2855(5) 0.5577(12) 0.1045(4) 0.109(5) Uani 0.50 1 d PU
C492 C 0.2331(7) 0.6130(11) 0.0844(3) 0.107(4) Uani 0.50 1 d PU
C493 C 0.1322(7) 0.6896(9) 0.1215(4) 0.107(4) Uani 0.50 1 d PU
C494 C 0.2176(4) 0.5795(7) 0.20643(17) 0.066(3) Uani 0.50 1 d PU
C495 C 0.2014(6) 0.5304(11) 0.20892(17) 0.104(4) Uani 0.50 1 d PU
C496 C 0.2543(6) 0.3547(8) 0.1589(4) 0.095(4) Uani 0.50 1 d PU
C497 C 0.2239(7) 0.4492(9) 0.2036(2) 0.105(5) Uani 0.50 1 d PU
C498 C 0.0924(4) 0.4302(11) 0.1436(3) 0.103(5) Uani 0.50 1 d PU
C499 C 0.1144(5) 0.6166(13) 0.1726(4) 0.128(5) Uani 0.50 1 d PU
C500 C 0.1200(5) 0.4841(13) 0.1858(3) 0.121(5) Uani 0.50 1 d PU
C501 C 0.1026(4) 0.4016(8) 0.1213(4) 0.106(4) Uani 0.50 1 d PU
C502 C 0.2164(7) 0.3398(10) 0.1685(3) 0.104(5) Uani 0.50 1 d PU
C503 C 0.2833(4) 0.5528(8) 0.1897(3) 0.088(4) Uani 0.50 1 d PU
C504 C 0.2440(5) 0.5624(8) 0.2039(2) 0.095(5) Uani 0.50 1 d PU
C505 C 0.1965(7) 0.6409(10) 0.1959(3) 0.113(5) Uani 0.50 1 d PU
C506 C 0.1605(5) 0.5080(12) 0.2036(2) 0.110(5) Uani 0.50 1 d PU
C507 C 0.1110(5) 0.4193(12) 0.1666(5) 0.128(5) Uani 0.50 1 d PU
C508 C 0.2096(7) 0.6799(9) 0.0983(4) 0.098(4) Uani 0.50 1 d PU
C509 C 0.2228(8) 0.6711(8) 0.1850(3) 0.115(5) Uani 0.50 1 d PU
C510 C 0.1042(5) 0.6199(12) 0.1039(5) 0.123(5) Uani 0.50 1 d PU
C511 C 0.2434(5) 0.7035(6) 0.1512(3) 0.081(4) Uani 0.50 1 d PU
C512 C 0.1036(6) 0.6466(13) 0.1245(5) 0.133(6) Uani 0.50 1 d PU
C513 C 0.0835(4) 0.5817(11) 0.1287(4) 0.116(5) Uani 0.50 1 d PU
C514 C 0.1062(5) 0.4881(8) 0.0874(3) 0.099(5) Uani 0.50 1 d PU
C515 C 0.1417(8) 0.6320(10) 0.0870(4) 0.130(6) Uani 0.50 1 d PU
C516 C 0.2987(3) 0.4810(9) 0.1732(3) 0.085(4) Uani 0.50 1 d PU
C517 C 0.2986(5) 0.4504(12) 0.1295(4) 0.108(5) Uani 0.50 1 d PU
C518 C 0.2546(7) 0.3793(11) 0.1085(4) 0.123(5) Uani 0.50 1 d PU
C519 C 0.2534(6) 0.4504(11) 0.0887(3) 0.094(4) Uani 0.50 1 d PU
C520 C 0.2283(7) 0.4469(14) 0.0807(4) 0.122(6) Uani 0.50 1 d PU
H1D H 0.4134(10) 0.4078(18) 0.1090(5) 0.060 Uiso 1 1 d D
H2D H 0.4299(11) 0.5214(12) 0.1282(6) 0.060 Uiso 1 1 d D
H3D H 0.4094(10) 0.621(2) 0.0993(4) 0.060 Uiso 1 1 d D
H4D H 0.3791(11) 0.5667(12) 0.0596(6) 0.060 Uiso 1 1 d D
H5D H 0.3783(11) 0.4403(18) 0.0669(5) 0.060 Uiso 1 1 d D
H6D H 0.4743(11) 0.8926(14) 0.1705(6) 0.060 Uiso 1 1 d D
H7D H 0.4670(11) 1.0309(15) 0.1681(6) 0.060 Uiso 1 1 d D
H8D H 0.4562(11) 1.0613(18) 0.1237(5) 0.060 Uiso 1 1 d D
H9D H 0.4574(11) 0.9536(12) 0.0973(7) 0.060 Uiso 1 1 d D
H10D H 0.4753(11) 0.853(2) 0.1272(4) 0.060 Uiso 1 1 d D
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0106 0.0060 '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
C1 O1 H1D 120(2) . .
C14 O2 H5D 118(2) . .
C27 O3 H4D 116(2) . .
C40 O4 H3D 118(2) . .
C53 O5 H2D 121(2) . .
H6D O6 C66 115.7(19) . .
H6D O6 H6D 0(4) . .
C66 O6 H6D 115.7(19) . .
C79 O7 H7D 110(2) . .
C92 O8 H8D 113(2) . .
C105 O9 H9D 111(2) . .
C118 O10 H10D 116(2) . .
O1 C1 C6 118.3(3) . .
O1 C1 C2 119.6(3) . .
C6 C1 C2 122.0(3) . .
C3 C2 C1 117.7(3) . .
C3 C2 C65 119.6(3) . .
C1 C2 C65 122.2(3) . .
C2 C3 C4 122.5(3) . .
C2 C3 H13 118.8 . .
C4 C3 H13 118.8 . .
C3 C4 C5 117.6(3) . .
C3 C4 C7 120.9(3) . .
C5 C4 C7 121.3(3) . .
C6 C5 C4 122.3(3) . .
C6 C5 H14 118.8 . .
C4 C5 H14 118.8 . .
C5 C6 C1 117.7(3) . .
C5 C6 C13 119.6(3) . .
C1 C6 C13 122.3(3) . .
C12 C7 C8 117.6(4) . .
C12 C7 C4 122.2(3) . .
C8 C7 C4 120.1(3) . .
C7 C8 C9 121.1(4) . .
C7 C8 H15 119.4 . .
C9 C8 H15 119.4 . .
C10 C9 C8 121.0(5) . .
C10 C9 H17 119.5 . .
C8 C9 H17 119.5 . .
C9 C10 C11 118.2(4) . .
C9 C10 H19 120.9 . .
C11 C10 H19 120.9 . .
C10 C11 C12 120.5(5) . .
C10 C11 H11 119.8 . .
C12 C11 H11 119.8 . .
C7 C12 C11 121.6(5) . .
C7 C12 H12 119.2 . .
C11 C12 H12 119.2 . .
C6 C13 C15 118.5(3) . .
C6 C13 H13A 107.7 . .
C15 C13 H13A 107.7 . .
C6 C13 H13B 107.7 . .
C15 C13 H13B 107.7 . .
H13A C13 H13B 107.1 . .
O2 C14 C19 118.8(3) . .
O2 C14 C15 119.1(3) . .
C19 C14 C15 121.9(3) . .
C16 C15 C14 118.1(3) . .
C16 C15 C13 119.8(3) . .
C14 C15 C13 121.8(3) . .
C15 C16 C17 121.8(3) . .
C15 C16 H16 119.1 . .
C17 C16 H16 119.1 . .
C18 C17 C16 117.8(3) . .
C18 C17 C20 120.0(3) . .
C16 C17 C20 122.1(3) . .
C17 C18 C19 122.8(3) . .
C17 C18 H18 118.6 . .
C19 C18 H18 118.6 . .
C18 C19 C14 117.4(3) . .
C18 C19 C26 120.2(3) . .
C14 C19 C26 122.2(3) . .
C25 C20 C21 118.2(3) . .
C25 C20 C17 120.8(3) . .
C21 C20 C17 120.9(3) . .
C22 C21 C20 120.6(3) . .
C22 C21 H21 119.7 . .
C20 C21 H21 119.7 . .
C23 C22 C21 120.8(3) . .
C23 C22 H22 119.6 . .
C21 C22 H22 119.6 . .
C22 C23 C24 119.7(3) . .
C22 C23 H23 120.1 . .
C24 C23 H23 120.1 . .
C23 C24 C25 119.7(3) . .
C23 C24 H24 120.1 . .
C25 C24 H24 120.1 . .
C24 C25 C20 121.0(3) . .
C24 C25 H25 119.5 . .
C20 C25 H25 119.5 . .
C28 C26 C19 117.3(3) . .
C28 C26 H26A 108.0 . .
C19 C26 H26A 108.0 . .
C28 C26 H26B 108.0 . .
C19 C26 H26B 108.0 . .
H26A C26 H26B 107.2 . .
O3 C27 C32 118.8(3) . .
O3 C27 C28 119.9(3) . .
C32 C27 C28 121.2(3) . .
C29 C28 C27 118.2(3) . .
C29 C28 C26 120.6(3) . .
C27 C28 C26 121.0(3) . .
C28 C29 C30 122.5(3) . .
C28 C29 H29 118.7 . .
C30 C29 H29 118.7 . .
C31 C30 C29 116.6(3) . .
C31 C30 C33 119.9(3) . .
C29 C30 C33 123.5(3) . .
C32 C31 C30 122.8(3) . .
C32 C31 H31 118.6 . .
C30 C31 H31 118.6 . .
C31 C32 C27 118.4(3) . .
C31 C32 C39 119.6(3) . .
C27 C32 C39 121.9(3) . .
C34 C33 C38 117.5(3) . .
C34 C33 C30 122.0(3) . .
C38 C33 C30 120.4(3) . .
C35 C34 C33 121.2(3) . .
C35 C34 H34 119.4 . .
C33 C34 H34 119.4 . .
C36 C35 C34 119.9(4) . .
C36 C35 H35 120.1 . .
C34 C35 H35 120.1 . .
C35 C36 C37 119.8(4) . .
C35 C36 H36 120.1 . .
C37 C36 H36 120.1 . .
C38 C37 C36 120.4(4) . .
C38 C37 H37 119.8 . .
C36 C37 H37 119.8 . .
C37 C38 C33 121.2(3) . .
C37 C38 H38 119.4 . .
C33 C38 H38 119.4 . .
C32 C39 C41 117.3(3) . .
C32 C39 H39A 108.0 . .
C41 C39 H39A 108.0 . .
C32 C39 H39B 108.0 . .
C41 C39 H39B 108.0 . .
H39A C39 H39B 107.2 . .
O4 C40 C41 119.9(3) . .
O4 C40 C45 119.0(3) . .
C41 C40 C45 121.0(3) . .
C42 C41 C40 118.6(3) . .
C42 C41 C39 120.2(3) . .
C40 C41 C39 121.0(3) . .
C41 C42 C43 122.0(3) . .
C41 C42 H42 119.0 . .
C43 C42 H42 119.0 . .
C44 C43 C42 117.2(3) . .
C44 C43 C46 121.5(3) . .
C42 C43 C46 121.3(3) . .
C45 C44 C43 122.3(3) . .
C45 C44 H44 118.9 . .
C43 C44 H44 118.9 . .
C44 C45 C40 118.3(3) . .
C44 C45 C52 120.2(3) . .
C40 C45 C52 121.5(3) . .
C51 C46 C47 116.7(3) . .
C51 C46 C43 122.7(3) . .
C47 C46 C43 120.6(3) . .
C48 C47 C46 121.6(3) . .
C48 C47 H47 119.2 . .
C46 C47 H47 119.2 . .
C49 C48 C47 120.3(3) . .
C49 C48 H48 119.9 . .
C47 C48 H48 119.9 . .
C50 C49 C48 118.8(3) . .
C50 C49 H49 120.6 . .
C48 C49 H49 120.6 . .
C51 C50 C49 120.7(3) . .
C51 C50 H50 119.7 . .
C49 C50 H50 119.7 . .
C50 C51 C46 121.8(3) . .
C50 C51 H51 119.1 . .
C46 C51 H51 119.1 . .
C54 C52 C45 117.5(2) . .
C54 C52 H52A 107.9 . .
C45 C52 H52A 107.9 . .
C54 C52 H52B 107.9 . .
C45 C52 H52B 107.9 . .
H52A C52 H52B 107.2 . .
O5 C53 C54 119.3(3) . .
O5 C53 C58 118.8(3) . .
C54 C53 C58 121.9(3) . .
C55 C54 C53 117.4(3) . .
C55 C54 C52 120.7(3) . .
C53 C54 C52 121.7(3) . .
C54 C55 C56 123.0(3) . .
C54 C55 H55 118.5 . .
C56 C55 H55 118.5 . .
C57 C56 C55 117.0(3) . .
C57 C56 C59 122.6(3) . .
C55 C56 C59 120.3(3) . .
C58 C57 C56 122.5(3) . .
C58 C57 H57 118.7 . .
C56 C57 H57 118.7 . .
C57 C58 C53 118.0(3) . .
C57 C58 C65 120.5(3) . .
C53 C58 C65 121.1(3) . .
C64 C59 C60 117.0(3) . .
C64 C59 C56 121.3(3) . .
C60 C59 C56 121.7(3) . .
C61 C60 C59 121.6(3) . .
C61 C60 H60 119.2 . .
C59 C60 H60 119.2 . .
C62 C61 C60 120.7(4) . .
C62 C61 H61 119.6 . .
C60 C61 H61 119.6 . .
C61 C62 C63 119.1(4) . .
C61 C62 H62 120.5 . .
C63 C62 H62 120.5 . .
C62 C63 C64 120.3(4) . .
C62 C63 H63 119.8 . .
C64 C63 H63 119.8 . .
C63 C64 C59 121.3(3) . .
C63 C64 H64 119.3 . .
C59 C64 H64 119.3 . .
C58 C65 C2 120.8(3) . .
C58 C65 H65A 107.1 . .
C2 C65 H65A 107.1 . .
C58 C65 H65B 107.1 . .
C2 C65 H65B 107.1 . .
H65A C65 H65B 106.8 . .
C67 C66 O6 119.8(3) . .
C67 C66 C71 121.4(3) . .
O6 C66 C71 118.7(3) . .
C66 C67 C68 118.0(3) . .
C66 C67 C78 121.5(3) . .
C68 C67 C78 120.4(3) . .
C67 C68 C69 122.8(3) . .
C67 C68 H68 118.6 . .
C69 C68 H68 118.6 . .
C68 C69 C70 117.0(3) . .
C68 C69 C72 121.7(3) . .
C70 C69 C72 121.3(3) . .
C69 C70 C71 122.1(3) . .
C69 C70 H70 118.9 . .
C71 C70 H70 118.9 . .
C66 C71 C70 118.1(3) . .
C66 C71 C200 121.1(3) . .
C70 C71 C200 120.6(3) . .
C77 C72 C73 118.1(3) . .
C77 C72 C69 120.9(3) . .
C73 C72 C69 121.0(3) . .
C74 C73 C72 120.4(4) . .
C74 C73 H73 119.8 . .
C72 C73 H73 119.8 . .
C75 C74 C73 120.9(4) . .
C75 C74 H74 119.6 . .
C73 C74 H74 119.6 . .
C76 C75 C74 119.3(4) . .
C76 C75 H75 120.3 . .
C74 C75 H75 120.3 . .
C75 C76 C77 120.3(4) . .
C75 C76 H76 119.8 . .
C77 C76 H76 119.8 . .
C76 C77 C72 121.0(4) . .
C76 C77 H77 119.5 . .
C72 C77 H77 119.5 . .
C84 C78 C67 118.5(3) . .
C84 C78 H78A 107.7 . .
C67 C78 H78A 107.7 . .
C84 C78 H78B 107.7 . .
C67 C78 H78B 107.7 . .
H78A C78 H78B 107.1 . .
O7 C79 C80 120.8(3) . .
O7 C79 C84 117.5(3) . .
C80 C79 C84 121.6(3) . .
C79 C80 C81 117.9(3) . .
C79 C80 C91 122.0(3) . .
C81 C80 C91 119.8(3) . .
C80 C81 C82 122.3(3) . .
C80 C81 H81 118.8 . .
C82 C81 H81 118.9 . .
C83 C82 C81 117.2(3) . .
C83 C82 C85 120.5(3) . .
C81 C82 C85 122.3(3) . .
C84 C83 C82 122.8(3) . .
C84 C83 H83 118.6 . .
C82 C83 H83 118.6 . .
C83 C84 C79 118.0(3) . .
C83 C84 C78 119.7(3) . .
C79 C84 C78 122.1(3) . .
C86 C85 C90 117.5(3) . .
C86 C85 C82 121.1(3) . .
C90 C85 C82 121.4(3) . .
C87 C86 C85 121.8(4) . .
C87 C86 H86 119.1 . .
C85 C86 H86 119.1 . .
C86 C87 C88 118.2(4) . .
C86 C87 H87 120.9 . .
C88 C87 H87 120.9 . .
C89 C88 C87 121.4(4) . .
C89 C88 H88 119.3 . .
C87 C88 H88 119.3 . .
C90 C89 C88 119.3(4) . .
C90 C89 H89 120.4 . .
C88 C89 H89 120.4 . .
C89 C90 C85 121.8(4) . .
C89 C90 H90 119.1 . .
C85 C90 H90 119.1 . .
C80 C91 C97 118.5(3) . .
C80 C91 H91A 107.7 . .
C97 C91 H91A 107.7 . .
C80 C91 H91B 107.7 . .
C97 C91 H91B 107.7 . .
H91A C91 H91B 107.1 . .
O8 C92 C93 120.1(3) . .
O8 C92 C97 117.9(3) . .
C93 C92 C97 121.8(3) . .
C94 C93 C92 118.0(3) . .
C94 C93 C104 119.8(3) . .
C92 C93 C104 122.1(3) . .
C93 C94 C95 122.5(3) . .
C93 C94 H94 118.8 . .
C95 C94 H94 118.8 . .
C94 C95 C96 117.5(3) . .
C94 C95 C98 120.4(3) . .
C96 C95 C98 122.0(3) . .
C97 C96 C95 122.6(3) . .
C97 C96 H96 118.7 . .
C95 C96 H96 118.7 . .
C96 C97 C92 117.3(3) . .
C96 C97 C91 120.6(3) . .
C92 C97 C91 121.8(3) . .
C99 C98 C103 118.2(3) . .
C99 C98 C95 120.2(3) . .
C103 C98 C95 121.5(3) . .
C100 C99 C98 120.3(4) . .
C100 C99 H99 119.8 . .
C98 C99 H99 119.8 . .
C101 C100 C99 120.5(4) . .
C101 C100 H100 119.8 . .
C99 C100 H100 119.8 . .
C102 C101 C100 119.2(4) . .
C102 C101 H101 120.4 . .
C100 C101 H101 120.4 . .
C101 C102 C103 121.1(4) . .
C101 C102 H102 119.4 . .
C103 C102 H102 119.4 . .
C102 C103 C98 120.6(4) . .
C102 C103 H103 119.7 . .
C98 C103 H103 119.7 . .
C110 C104 C93 117.8(3) . .
C110 C104 H10A 107.9 . .
C93 C104 H10A 107.9 . .
C110 C104 H10B 107.9 . .
C93 C104 H10B 107.9 . .
H10A C104 H10B 107.2 . .
C110 C105 O9 118.8(3) . .
C110 C105 C106 121.6(3) . .
O9 C105 C106 119.5(3) . .
C105 C106 C107 117.7(3) . .
C105 C106 C117 122.2(3) . .
C107 C106 C117 119.8(3) . .
C108 C107 C106 122.3(3) . .
C108 C107 H107 118.8 . .
C106 C107 H107 118.8 . .
C107 C108 C109 117.4(3) . .
C107 C108 C111 121.0(3) . .
C109 C108 C111 121.6(3) . .
C110 C109 C108 122.0(3) . .
C110 C109 H109 119.0 . .
C108 C109 H109 119.0 . .
C109 C110 C105 118.4(3) . .
C109 C110 C104 120.1(3) . .
C105 C110 C104 121.4(3) . .
C112 C111 C116 116.9(3) . .
C112 C111 C108 121.0(3) . .
C116 C111 C108 122.0(3) . .
C113 C112 C111 121.2(3) . .
C113 C112 H112 119.4 . .
C111 C112 H112 119.4 . .
C114 C113 C112 120.7(4) . .
C114 C113 H113 119.7 . .
C112 C113 H113 119.7 . .
C115 C114 C113 119.2(4) . .
C115 C114 H114 120.4 . .
C113 C114 H114 120.4 . .
C114 C115 C116 120.6(4) . .
C114 C115 H115 119.7 . .
C116 C115 H115 119.7 . .
C115 C116 C111 121.4(3) . .
C115 C116 H116 119.3 . .
C111 C116 H116 119.3 . .
C123 C117 C106 116.4(2) . .
C123 C117 H11A 108.2 . .
C106 C117 H11A 108.2 . .
C123 C117 H11B 108.2 . .
C106 C117 H11B 108.2 . .
H11A C117 H11B 107.3 . .
C119 C118 O10 120.2(3) . .
C119 C118 C123 122.0(3) . .
O10 C118 C123 117.6(3) . .
C120 C119 C118 118.1(3) . .
C120 C119 C200 119.4(3) . .
C118 C119 C200 122.1(3) . .
C119 C120 C121 122.1(3) . .
C119 C120 H120 118.9 . .
C121 C120 H120 118.9 . .
C122 C121 C120 117.2(3) . .
C122 C121 C124 122.3(3) . .
C120 C121 C124 120.4(3) . .
C123 C122 C121 122.7(3) . .
C123 C122 H122 118.7 . .
C121 C122 H122 118.7 . .
C122 C123 C118 117.3(3) . .
C122 C123 C117 120.8(3) . .
C118 C123 C117 121.7(3) . .
C125 C124 C129 118.2(3) . .
C125 C124 C121 120.5(3) . .
C129 C124 C121 121.2(3) . .
C124 C125 C126 120.2(4) . .
C124 C125 H125 119.9 . .
C126 C125 H125 119.9 . .
C125 C126 C127 120.9(4) . .
C125 C126 H126 119.5 . .
C127 C126 H126 119.5 . .
C128 C127 C126 118.9(4) . .
C128 C127 H127 120.5 . .
C126 C127 H127 120.5 . .
C127 C128 C129 120.6(4) . .
C127 C128 H128 119.7 . .
C129 C128 H128 119.7 . .
C128 C129 C124 121.2(4) . .
C128 C129 H129 119.4 . .
C124 C129 H129 119.4 . .
C136 C130 C135 121.7(5) . .
C136 C130 C131 120.8(5) . .
C135 C130 C131 117.5(4) . .
C132 C131 C130 117.5(4) . .
C132 C131 H131 121.3 . .
C130 C131 H131 121.3 . .
C133 C132 C131 124.3(6) . .
C133 C132 H132 117.9 . .
C131 C132 H132 117.9 . .
C132 C133 C134 116.9(6) . .
C132 C133 H133 121.5 . .
C134 C133 H133 121.5 . .
C133 C134 C135 127.3(6) . .
C133 C134 H134 116.3 . .
C135 C134 H134 116.3 . .
C134 C135 C130 116.5(4) . .
C134 C135 H135 121.8 . .
C130 C135 H135 121.8 . .
C130 C136 H13C 109.5 . .
C130 C136 H13D 109.5 . .
H13C C136 H13D 109.5 . .
C130 C136 H13E 109.5 . .
H13C C136 H13E 109.5 . .
H13D C136 H13E 109.5 . .
C138 C137 C138 119.5(7) 2 .
C138 C137 H137 120.3 2 .
C138 C137 H137 120.3 . .
C139 C138 C137 120.0(5) . .
C139 C138 H138 120.0 . .
C137 C138 H138 120.0 . .
C138 C139 C140 121.2(5) . .
C138 C139 H139 119.4 . .
C140 C139 H139 119.4 . .
C139 C140 C139 118.2(6) . 2
C139 C140 C141 120.9(3) . .
C139 C140 C141 120.9(3) 2 .
C140 C141 H14A 110.2 . .
C140 C141 H14B 110.2 . .
H14A C141 H14B 108.8 . .
C140 C141 H14C 110.2 . .
H14A C141 H14C 108.8 . .
H14B C141 H14C 108.8 . .
C71 C200 C119 117.6(3) . .
C71 C200 H20A 107.9 . .
C119 C200 H20A 107.9 . .
C71 C200 H20B 107.9 . .
C119 C200 H20B 107.9 . .
H20A C200 H20B 107.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.390(4) .
O1 H1D 1.005(18) .
O2 C14 1.388(4) .
O2 H5D 0.974(18) .
O3 C27 1.385(4) .
O3 H4D 0.985(18) .
O4 C40 1.384(4) .
O4 H3D 0.977(18) .
O5 C53 1.390(4) .
O5 H2D 0.999(18) .
O6 H6D 1.012(18) .
O6 C66 1.388(4) .
O6 H6D 1.012(18) .
O7 C79 1.386(4) .
O7 H7D 0.981(18) .
O8 C92 1.390(4) .
O8 H8D 0.978(18) .
O9 C105 1.392(4) .
O9 H9D 0.980(18) .
O10 C118 1.391(4) .
O10 H10D 0.993(18) .
C1 C6 1.397(4) .
C1 C2 1.406(4) .
C2 C3 1.382(4) .
C2 C65 1.529(4) .
C3 C4 1.398(4) .
C3 H13 0.9300 .
C4 C5 1.400(4) .
C4 C7 1.490(5) .
C5 C6 1.388(4) .
C5 H14 0.9300 .
C6 C13 1.513(4) .
C7 C12 1.354(5) .
C7 C8 1.365(5) .
C8 C9 1.397(6) .
C8 H15 0.9300 .
C9 C10 1.351(6) .
C9 H17 0.9300 .
C10 C11 1.369(6) .
C10 H19 0.9300 .
C11 C12 1.394(6) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C15 1.522(4) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C19 1.395(4) .
C14 C15 1.397(4) .
C15 C16 1.392(4) .
C16 C17 1.394(4) .
C16 H16 0.9300 .
C17 C18 1.389(4) .
C17 C20 1.492(4) .
C18 C19 1.392(4) .
C18 H18 0.9300 .
C19 C26 1.520(4) .
C20 C25 1.390(4) .
C20 C21 1.393(4) .
C21 C22 1.378(5) .
C21 H21 0.9300 .
C22 C23 1.374(5) .
C22 H22 0.9300 .
C23 C24 1.383(5) .
C23 H23 0.9300 .
C24 C25 1.388(5) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 C28 1.518(4) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C32 1.390(4) .
C27 C28 1.401(4) .
C28 C29 1.388(4) .
C29 C30 1.403(4) .
C29 H29 0.9300 .
C30 C31 1.396(4) .
C30 C33 1.481(4) .
C31 C32 1.386(4) .
C31 H31 0.9300 .
C32 C39 1.516(4) .
C33 C34 1.395(4) .
C33 C38 1.402(5) .
C34 C35 1.393(5) .
C34 H34 0.9300 .
C35 C36 1.375(5) .
C35 H35 0.9300 .
C36 C37 1.387(6) .
C36 H36 0.9300 .
C37 C38 1.371(5) .
C37 H37 0.9300 .
C38 H38 0.9300 .
C39 C41 1.524(4) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 C41 1.391(4) .
C40 C45 1.395(4) .
C41 C42 1.386(4) .
C42 C43 1.400(4) .
C42 H42 0.9300 .
C43 C44 1.393(4) .
C43 C46 1.491(4) .
C44 C45 1.386(4) .
C44 H44 0.9300 .
C45 C52 1.522(4) .
C46 C51 1.390(4) .
C46 C47 1.390(4) .
C47 C48 1.383(5) .
C47 H47 0.9300 .
C48 C49 1.378(5) .
C48 H48 0.9300 .
C49 C50 1.377(5) .
C49 H49 0.9300 .
C50 C51 1.372(5) .
C50 H50 0.9300 .
C51 H51 0.9300 .
C52 C54 1.511(4) .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C53 C54 1.395(4) .
C53 C58 1.400(4) .
C54 C55 1.392(4) .
C55 C56 1.399(4) .
C55 H55 0.9300 .
C56 C57 1.394(4) .
C56 C59 1.481(4) .
C57 C58 1.390(4) .
C57 H57 0.9300 .
C58 C65 1.519(4) .
C59 C64 1.393(5) .
C59 C60 1.395(5) .
C60 C61 1.376(5) .
C60 H60 0.9300 .
C61 C62 1.375(5) .
C61 H61 0.9300 .
C62 C63 1.379(5) .
C62 H62 0.9300 .
C63 C64 1.389(5) .
C63 H63 0.9300 .
C64 H64 0.9300 .
C65 H65A 0.9700 .
C65 H65B 0.9700 .
C66 C67 1.387(4) .
C66 C71 1.395(4) .
C67 C68 1.391(4) .
C67 C78 1.519(5) .
C68 C69 1.393(5) .
C68 H68 0.9300 .
C69 C70 1.395(4) .
C69 C72 1.495(5) .
C70 C71 1.399(4) .
C70 H70 0.9300 .
C71 C200 1.507(4) .
C72 C77 1.391(5) .
C72 C73 1.395(5) .
C73 C74 1.385(5) .
C73 H73 0.9300 .
C74 C75 1.379(6) .
C74 H74 0.9300 .
C75 C76 1.374(6) .
C75 H75 0.9300 .
C76 C77 1.389(5) .
C76 H76 0.9300 .
C77 H77 0.9300 .
C78 C84 1.510(5) .
C78 H78A 0.9700 .
C78 H78B 0.9700 .
C79 C80 1.393(5) .
C79 C84 1.401(5) .
C80 C81 1.397(4) .
C80 C91 1.512(4) .
C81 C82 1.397(5) .
C81 H81 0.9300 .
C82 C83 1.395(5) .
C82 C85 1.482(5) .
C83 C84 1.383(5) .
C83 H83 0.9300 .
C85 C86 1.391(5) .
C85 C90 1.402(5) .
C86 C87 1.391(5) .
C86 H86 0.9300 .
C87 C88 1.392(5) .
C87 H87 0.9300 .
C88 C89 1.377(6) .
C88 H88 0.9300 .
C89 C90 1.370(5) .
C89 H89 0.9300 .
C90 H90 0.9300 .
C91 C97 1.523(4) .
C91 H91A 0.9700 .
C91 H91B 0.9700 .
C92 C93 1.399(4) .
C92 C97 1.403(4) .
C93 C94 1.383(4) .
C93 C104 1.517(4) .
C94 C95 1.390(4) .
C94 H94 0.9300 .
C95 C96 1.397(4) .
C95 C98 1.485(5) .
C96 C97 1.392(4) .
C96 H96 0.9300 .
C98 C99 1.395(5) .
C98 C103 1.397(5) .
C99 C100 1.394(5) .
C99 H99 0.9300 .
C100 C101 1.380(5) .
C100 H100 0.9300 .
C101 C102 1.376(5) .
C101 H101 0.9300 .
C102 C103 1.375(5) .
C102 H102 0.9300 .
C103 H103 0.9300 .
C104 C110 1.516(4) .
C104 H10A 0.9700 .
C104 H10B 0.9700 .
C105 C110 1.391(4) .
C105 C106 1.397(4) .
C106 C107 1.397(4) .
C106 C117 1.520(4) .
C107 C108 1.390(4) .
C107 H107 0.9300 .
C108 C109 1.403(4) .
C108 C111 1.484(4) .
C109 C110 1.384(4) .
C109 H109 0.9300 .
C111 C112 1.398(5) .
C111 C116 1.401(5) .
C112 C113 1.382(5) .
C112 H112 0.9300 .
C113 C114 1.379(5) .
C113 H113 0.9300 .
C114 C115 1.375(5) .
C114 H114 0.9300 .
C115 C116 1.379(5) .
C115 H115 0.9300 .
C116 H116 0.9300 .
C117 C123 1.518(4) .
C117 H11A 0.9700 .
C117 H11B 0.9700 .
C118 C119 1.388(4) .
C118 C123 1.399(4) .
C119 C120 1.383(4) .
C119 C200 1.516(4) .
C120 C121 1.404(4) .
C120 H120 0.9300 .
C121 C122 1.393(4) .
C121 C124 1.482(5) .
C122 C123 1.390(4) .
C122 H122 0.9300 .
C124 C125 1.389(5) .
C124 C129 1.397(5) .
C125 C126 1.387(5) .
C125 H125 0.9300 .
C126 C127 1.392(5) .
C126 H126 0.9300 .
C127 C128 1.371(6) .
C127 H127 0.9300 .
C128 C129 1.378(5) .
C128 H128 0.9300 .
C129 H129 0.9300 .
C130 C136 1.399(7) .
C130 C135 1.444(6) .
C130 C131 1.448(6) .
C131 C132 1.388(6) .
C131 H131 0.9300 .
C132 C133 1.328(7) .
C132 H132 0.9300 .
C133 C134 1.335(6) .
C133 H133 0.9300 .
C134 C135 1.347(6) .
C134 H134 0.9300 .
C135 H135 0.9300 .
C136 H13C 0.9600 .
C136 H13D 0.9600 .
C136 H13E 0.9600 .
C137 C138 1.365(6) 2
C137 C138 1.365(6) .
C137 H137 0.9300 .
C138 C139 1.356(6) .
C138 H138 0.9300 .
C139 C140 1.365(5) .
C139 H139 0.9300 .
C140 C139 1.365(5) 2
C140 C141 1.510(9) .
C141 H14A 0.9670 .
C141 H14B 0.9670 .
C141 H14C 0.9670 .
C200 H20A 0.9700 .
C200 H20B 0.9700 .
