#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:50:45 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180237 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/23/7112358.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_7112358
loop_
_publ_author_name
'Yazaki, Kohei'
'Kishi, Norifumi'
'Akita, Munetaka'
'Yoshizawa, Michito'
_publ_section_title
;
 A bowl-shaped organic host using bispyridine ligands: selective
 encapsulation of carbonyl guests in water.
;
_journal_issue                   16
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1630
_journal_page_last               1632
_journal_paper_doi               10.1039/c3cc38869g
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C225 H210 I14.45 N8 O23'
_chemical_formula_weight         5227.71
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.793(2)
_cell_angle_beta                 91.669(2)
_cell_angle_gamma                90.170(2)
_cell_formula_units_Z            2
_cell_length_a                   23.135(3)
_cell_length_b                   23.325(3)
_cell_length_c                   23.341(3)
_cell_measurement_reflns_used    8030
_cell_measurement_temperature    296
_cell_measurement_theta_max      25.56
_cell_measurement_theta_min      2.17
_cell_volume                     12277(3)
_computing_cell_refinement       'Bruker APEX2 (Bruker AXS, 2010)'
_computing_data_collection       'Bruker APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'Bruker SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'Brukre SHELXTL (Bruker AXS,2008)'
_computing_publication_material  'Bruker XCIF (Bruker AXS, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_sigmaI/netI    0.1066
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            58449
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    1.879
_exptl_absorpt_correction_T_max  0.8344
_exptl_absorpt_correction_T_min  0.7051
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2008) SADABS. University of Göttingen, Germany.
;
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5132
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.01
_refine_diff_density_max         5.669
_refine_diff_density_min         -2.438
_refine_diff_density_rms         0.283
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.319
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2503
_refine_ls_number_reflns         42423
_refine_ls_number_restraints     633
_refine_ls_restrained_S_all      1.316
_refine_ls_R_factor_all          0.1711
_refine_ls_R_factor_gt           0.1302
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3669
_refine_ls_wR_factor_ref         0.3907
_reflns_number_gt                25261
_reflns_number_total             42423
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7108868
_cod_data_source_file            c3cc38869g.txt
_cod_data_source_block           KY84
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_sg_symbol_H-M      'P-1 '
_cod_database_code               7112358
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C8 C 0.5405(6) 1.0000(6) 0.2663(7) 0.043(3) Uani 1 1 d .
C9 C 0.5175(7) 0.8619(6) 0.2118(7) 0.047(4) Uani 1 1 d .
H9A H 0.5548 0.8653 0.2282 0.056 Uiso 1 1 calc R
C11 C 0.9416(6) 0.7153(6) 0.1683(6) 0.041(3) Uani 1 1 d .
C12 C 0.8181(6) 0.4991(6) 0.2500(7) 0.046(4) Uani 1 1 d .
H12A H 0.8004 0.4640 0.2526 0.056 Uiso 1 1 calc R
C13 C 1.0465(6) 0.8063(6) 0.1846(7) 0.040(3) Uani 1 1 d .
C15 C 0.5212(6) 0.7536(6) 0.2114(7) 0.038(3) Uani 1 1 d .
C16 C 0.8751(6) 1.1380(6) 0.2355(6) 0.038(3) Uani 1 1 d .
C18 C 0.5388(6) 0.7513(6) 0.2698(7) 0.042(3) Uani 1 1 d .
C19 C 0.5393(6) 0.9921(5) 0.1616(6) 0.037(3) Uani 1 1 d U
C22 C 0.4060(5) 0.8524(6) 0.1617(7) 0.039(3) Uani 1 1 d .
H22A H 0.3688 0.8488 0.1449 0.047 Uiso 1 1 calc R
C24 C 0.5764(5) 1.0695(6) 0.1165(7) 0.043(3) Uani 1 1 d .
H24A H 0.5912 1.1074 0.1213 0.051 Uiso 1 1 calc R
C25 C 0.6687(6) 1.2445(6) 0.2442(7) 0.046(4) Uani 1 1 d .
H25A H 0.6893 1.2797 0.2496 0.056 Uiso 1 1 calc R
C26 C 0.9173(6) 1.0591(6) 0.2769(7) 0.043(3) Uani 1 1 d U
C27 C 0.5438(7) 0.9774(7) 0.0531(7) 0.050(4) Uani 1 1 d .
H27A H 0.5403 0.9533 0.0157 0.060 Uiso 1 1 calc R
C28 C 0.9211(6) 1.0513(6) 0.1715(7) 0.042(3) Uani 1 1 d .
C29 C 0.8180(6) 0.5866(6) 0.2167(6) 0.041(3) Uani 1 1 d .
H29A H 0.7985 0.6110 0.1963 0.049 Uiso 1 1 calc R
C30 C 0.5358(6) 0.7106(7) 0.1664(7) 0.046(4) Uani 1 1 d .
C31 C 0.8949(7) 0.5655(7) 0.2744(7) 0.048(4) Uani 1 1 d .
H31A H 0.9306 0.5750 0.2935 0.057 Uiso 1 1 calc R
C32 C 0.4361(6) 0.9048(6) 0.1730(7) 0.041(3) Uani 1 1 d .
C33 C 0.8178(6) 1.2454(6) 0.2435(6) 0.044(3) Uani 1 1 d .
H33A H 0.7982 1.2808 0.2472 0.053 Uiso 1 1 calc R
C34 C 0.9575(5) 0.9626(6) 0.1057(6) 0.037(3) Uani 1 1 d .
H34A H 0.9715 0.9245 0.1004 0.044 Uiso 1 1 calc R
C35 C 0.5669(6) 1.0465(6) 0.1680(6) 0.039(3) Uani 1 1 d U
C36 C 0.5713(6) 1.0551(6) 0.2736(6) 0.041(3) Uani 1 1 d U
C37 C 0.7416(5) 1.1991(7) 0.1768(7) 0.045(4) Uani 1 1 d .
H37A H 0.7411 1.1686 0.1410 0.054 Uiso 1 1 calc R
H37B H 0.7414 1.2369 0.1658 0.054 Uiso 1 1 calc R
C38 C 0.7400(6) 0.5147(7) 0.1860(7) 0.050(4) Uani 1 1 d .
H38A H 0.7393 0.4720 0.1756 0.060 Uiso 1 1 calc R
H38B H 0.7394 0.5286 0.1498 0.060 Uiso 1 1 calc R
C39 C 0.4349(7) 0.8043(6) 0.1771(7) 0.048(4) Uani 1 1 d .
C40 C 0.5819(6) 1.0788(6) 0.2252(7) 0.043(3) Uani 1 1 d .
C41 C 0.5420(7) 1.0090(7) 0.3713(8) 0.053(4) Uani 1 1 d .
H41A H 0.5307 0.9955 0.4039 0.064 Uiso 1 1 calc R
C42 C 0.6663(6) 0.5002(7) 0.2514(7) 0.049(4) Uani 1 1 d U
H42A H 0.6857 0.4660 0.2543 0.059 Uiso 1 1 calc R
C43 C 0.9664(6) 0.8672(7) 0.2210(6) 0.042(3) Uani 1 1 d .
H43A H 0.9310 0.8714 0.2393 0.050 Uiso 1 1 calc R
C44 C 0.9266(6) 1.0428(6) 0.0651(6) 0.041(3) Uani 1 1 d .
H44A H 0.9218 1.0596 0.0326 0.049 Uiso 1 1 calc R
C45 C 1.0737(6) 0.8528(7) 0.1722(8) 0.053(4) Uani 1 1 d .
H45A H 1.1104 0.8484 0.1567 0.064 Uiso 1 1 calc R
C46 C 0.9632(5) 0.9733(6) 0.2159(7) 0.040(3) Uani 1 1 d .
C47 C 0.8997(6) 1.1916(7) 0.2668(7) 0.044(3) Uani 1 1 d .
H47A H 0.9356 1.1915 0.2857 0.053 Uiso 1 1 calc R
C48 C 0.6620(5) 1.1408(6) 0.2067(6) 0.034(3) Uani 1 1 d .
H48A H 0.6792 1.1069 0.1856 0.041 Uiso 1 1 calc R
C49 C 0.9476(6) 0.9943(6) 0.1647(7) 0.043(3) Uani 1 1 d .
C50 C 0.9120(6) 0.6636(7) 0.1762(7) 0.046(4) Uani 1 1 d .
C51 C 0.5807(6) 0.6539(6) 0.2302(7) 0.043(3) Uani 1 1 d U
C52 C 0.9036(5) 1.0818(6) 0.2285(6) 0.037(3) Uani 1 1 d .
C53 C 0.9603(6) 0.7599(6) 0.2171(7) 0.043(3) Uani 1 1 d .
C54 C 0.6161(6) 1.2406(6) 0.2701(6) 0.042(3) Uani 1 1 d .
H54A H 0.6000 1.2749 0.2917 0.050 Uiso 1 1 calc R
C56 C 0.5297(6) 0.9569(6) 0.1002(7) 0.044(4) Uani 1 1 d .
H56A H 0.5133 0.9195 0.0945 0.053 Uiso 1 1 calc R
C57 C 0.9928(6) 0.9158(6) 0.2072(6) 0.041(3) Uani 1 1 d .
C58 C 0.8979(5) 0.6596(6) 0.2343(6) 0.037(3) Uani 1 1 d .
C59 C 1.1594(8) 1.0878(7) 0.1025(8) 0.057(4) Uani 1 1 d .
H59A H 1.1851 1.1158 0.1270 0.086 Uiso 1 1 calc R
H59B H 1.1232 1.1063 0.0972 0.086 Uiso 1 1 calc R
H59C H 1.1763 1.0736 0.0650 0.086 Uiso 1 1 calc R
C60 C 0.5228(6) 0.9694(6) 0.2081(6) 0.037(3) Uani 1 1 d .
C61 C 0.9926(6) 0.8112(6) 0.2076(7) 0.044(3) Uani 1 1 d .
C62 C 0.3670(7) 0.9987(6) 0.0856(8) 0.053(4) Uani 1 1 d .
H62A H 0.4051 1.0147 0.0817 0.063 Uiso 1 1 calc R
H62B H 0.3482 0.9885 0.0469 0.063 Uiso 1 1 calc R
C63 C 0.5397(8) 0.7922(7) 0.3743(8) 0.059(4) Uani 1 1 d .
H63A H 0.5275 0.8204 0.4062 0.071 Uiso 1 1 calc R
C64 C 0.3665(7) 0.7372(6) 0.1162(8) 0.055(4) Uani 1 1 d .
H64A H 0.3792 0.7559 0.0855 0.066 Uiso 1 1 calc R
H64B H 0.3292 0.7532 0.1291 0.066 Uiso 1 1 calc R
C65 C 0.5645(6) 1.0375(7) 0.0611(6) 0.045(4) Uani 1 1 d .
H65A H 0.5695 1.0540 0.0288 0.054 Uiso 1 1 calc R
C66 C 0.8995(6) 0.6180(7) 0.1265(7) 0.046(4) Uani 1 1 d .
H66A H 0.8857 0.5821 0.1318 0.055 Uiso 1 1 calc R
C67 C 0.5650(6) 0.6589(7) 0.1749(7) 0.049(3) Uani 1 1 d U
C68 C 0.8701(6) 0.5158(7) 0.2780(7) 0.045(4) Uani 1 1 d .
H68A H 0.8881 0.4917 0.2998 0.054 Uiso 1 1 calc R
C69 C 0.3726(6) 0.9435(6) 0.1114(7) 0.045(4) Uani 1 1 d .
H69A H 0.3351 0.9329 0.1237 0.054 Uiso 1 1 calc R
H69B H 0.3861 0.9108 0.0816 0.054 Uiso 1 1 calc R
C70 C 0.5686(7) 0.7011(7) 0.2768(7) 0.049(3) Uani 1 1 d U
C71 C 0.9650(7) 0.9837(8) 0.3227(8) 0.057(4) Uani 1 1 d .
H71A H 0.9879 0.9507 0.3206 0.068 Uiso 1 1 calc R
C72 C 0.5873(6) 1.1892(7) 0.2653(6) 0.042(3) Uani 1 1 d U
H72A H 0.5519 1.1885 0.2830 0.051 Uiso 1 1 calc R
C73 C 0.5873(6) 0.5646(6) 0.2748(7) 0.045(4) Uani 1 1 d .
H73A H 0.5523 0.5740 0.2929 0.054 Uiso 1 1 calc R
C74 C 0.8221(6) 1.1426(7) 0.2080(7) 0.047(4) Uani 1 1 d .
H74A H 0.8044 1.1087 0.1859 0.056 Uiso 1 1 calc R
C75 C 0.6112(6) 0.6021(7) 0.2416(7) 0.047(4) Uani 1 1 d .
C76 C 0.6632(6) 0.5848(6) 0.2147(7) 0.040(3) Uani 1 1 d .
H76A H 0.6808 0.6089 0.1933 0.048 Uiso 1 1 calc R
C77 C 0.6113(5) 1.1358(6) 0.2327(6) 0.034(3) Uani 1 1 d U
C78 C 0.5250(7) 0.9798(7) 0.3167(7) 0.051(4) Uani 1 1 d .
H78A H 0.5027 0.9457 0.3122 0.061 Uiso 1 1 calc R
C79 C 0.9147(7) 0.7034(7) 0.2829(7) 0.053(4) Uani 1 1 d .
C80 C 0.4912(5) 0.9121(6) 0.1982(6) 0.035(3) Uani 1 1 d .
C81 C 0.9353(7) 0.6781(8) 0.0635(7) 0.057(4) Uani 1 1 d .
H81A H 0.9428 0.6821 0.0257 0.068 Uiso 1 1 calc R
C82 C 0.9659(8) 0.7970(6) 0.3278(8) 0.057(4) Uani 1 1 d .
H82A H 0.9906 0.8276 0.3244 0.069 Uiso 1 1 calc R
C83 C 0.3236(9) 1.0897(7) 0.0968(7) 0.061(5) Uani 1 1 d .
H83A H 0.3017 1.1189 0.1227 0.092 Uiso 1 1 calc R
H83B H 0.3023 1.0765 0.0604 0.092 Uiso 1 1 calc R
H83C H 0.3599 1.1064 0.0895 0.092 Uiso 1 1 calc R
C84 C 0.8708(6) 0.6048(6) 0.2434(6) 0.038(3) Uani 1 1 d .
C85 C 0.4897(6) 0.8082(7) 0.2015(7) 0.043(3) Uani 1 1 d .
C86 C 0.9463(7) 0.7543(7) 0.2752(7) 0.047(4) Uani 1 1 d .
C87 C 0.6153(6) 0.5146(6) 0.2807(7) 0.045(3) Uani 1 1 d U
H87A H 0.6004 0.4907 0.3039 0.054 Uiso 1 1 calc R
C88 C 0.9494(8) 0.7927(8) 0.3781(8) 0.065(5) Uani 1 1 d .
H88A H 0.9598 0.8226 0.4102 0.078 Uiso 1 1 calc R
C89 C 0.8975(8) 1.0868(7) 0.3347(7) 0.057(4) Uani 1 1 d U
H89A H 0.8745 1.1201 0.3399 0.069 Uiso 1 1 calc R
C90 C 1.0471(6) 0.9080(6) 0.1823(7) 0.047(4) Uani 1 1 d .
C91 C 0.9509(6) 0.7225(7) 0.1109(7) 0.048(4) Uani 1 1 d .
H91A H 0.9675 0.7571 0.1050 0.058 Uiso 1 1 calc R
C92 C 0.8726(6) 1.2421(6) 0.2700(7) 0.048(4) Uani 1 1 d .
H92A H 0.8906 1.2766 0.2905 0.058 Uiso 1 1 calc R
C93 C 1.1121(7) 0.9998(7) 0.0927(7) 0.047(4) Uani 1 1 d .
H93A H 1.1260 0.9899 0.0530 0.056 Uiso 1 1 calc R
H93B H 1.0738 1.0164 0.0916 0.056 Uiso 1 1 calc R
C94 C 1.1506(9) 0.5819(8) 0.1148(11) 0.082(6) Uani 1 1 d U
H94A H 1.1753 0.5669 0.1416 0.123 Uiso 1 1 calc R
H94B H 1.1677 0.5749 0.0769 0.123 Uiso 1 1 calc R
H94C H 1.1136 0.5624 0.1114 0.123 Uiso 1 1 calc R
C95 C 1.1064(7) 0.6700(6) 0.0989(8) 0.052(4) Uani 1 1 d .
H95A H 1.0678 0.6533 0.0975 0.063 Uiso 1 1 calc R
H95B H 1.1211 0.6610 0.0595 0.063 Uiso 1 1 calc R
C96 C 0.9475(7) 1.0131(7) 0.3756(7) 0.054(4) Uani 1 1 d .
H96A H 0.9584 0.9998 0.4090 0.064 Uiso 1 1 calc R
C97 C 0.5887(7) 0.7024(7) 0.3377(7) 0.055(4) Uani 1 1 d U
H97A H 0.6109 0.6713 0.3446 0.066 Uiso 1 1 calc R
C98 C 0.9480(6) 0.9844(6) 0.0580(7) 0.044(3) Uani 1 1 d .
H98A H 0.9552 0.9619 0.0207 0.053 Uiso 1 1 calc R
C100 C 0.9128(6) 1.0747(6) 0.1210(6) 0.037(3) Uani 1 1 d .
H10A H 0.8978 1.1122 0.1250 0.044 Uiso 1 1 calc R
C101 C 0.5232(7) 0.7136(8) 0.1041(7) 0.055(4) Uani 1 1 d .
H10B H 0.5059 0.7473 0.0966 0.066 Uiso 1 1 calc R
C102 C 1.1041(7) 0.7357(6) 0.1213(8) 0.051(4) Uani 1 1 d .
H10C H 1.1430 0.7512 0.1309 0.061 Uiso 1 1 calc R
H10D H 1.0877 0.7536 0.0909 0.061 Uiso 1 1 calc R
C103 C 1.1094(6) 0.9444(6) 0.1179(7) 0.042(3) Uani 1 1 d .
H10E H 1.0935 0.9117 0.0885 0.051 Uiso 1 1 calc R
H10F H 1.1480 0.9340 0.1294 0.051 Uiso 1 1 calc R
C104 C 0.9001(7) 0.7033(8) 0.3408(8) 0.058(4) Uani 1 1 d .
H10G H 0.8778 0.6723 0.3474 0.069 Uiso 1 1 calc R
C105 C 0.9494(6) 1.0020(6) 0.2688(7) 0.041(3) Uani 1 1 d .
C106 C 0.5587(8) 0.6156(10) 0.0692(9) 0.070(5) Uani 1 1 d .
H10H H 0.5631 0.5833 0.0382 0.084 Uiso 1 1 calc R
C107 C 0.5895(8) 1.0838(7) 0.3326(7) 0.058(4) Uani 1 1 d U
H10I H 0.6101 1.1190 0.3387 0.069 Uiso 1 1 calc R
C108 C 0.5361(8) 0.6686(9) 0.0572(8) 0.070(5) Uani 1 1 d .
H10J H 0.5302 0.6728 0.0187 0.084 Uiso 1 1 calc R
C109 C 0.3613(9) 0.6697(7) 0.0923(8) 0.064(4) Uani 1 1 d U
H10K H 0.3414 0.6611 0.0542 0.077 Uiso 1 1 calc R
H10L H 0.3993 0.6523 0.0881 0.077 Uiso 1 1 calc R
C110 C 0.3182(9) 0.5867(7) 0.1068(10) 0.073(5) Uani 1 1 d .
H11A H 0.2969 0.5683 0.1327 0.109 Uiso 1 1 calc R
H11B H 0.3543 0.5669 0.0983 0.109 Uiso 1 1 calc R
H11C H 0.2960 0.5843 0.0709 0.109 Uiso 1 1 calc R
C111 C 0.9129(9) 1.0635(8) 0.3811(8) 0.069(5) Uani 1 1 d .
H11D H 0.9001 1.0816 0.4181 0.083 Uiso 1 1 calc R
C112 C 0.5219(7) 0.7960(7) 0.3197(8) 0.054(4) Uani 1 1 d .
H11E H 0.4990 0.8272 0.3142 0.064 Uiso 1 1 calc R
C113 C 0.9071(7) 0.6251(8) 0.0723(8) 0.056(4) Uani 1 1 d .
H11F H 0.8944 0.5963 0.0401 0.067 Uiso 1 1 calc R
C114 C 0.5734(7) 0.6112(7) 0.1224(7) 0.055(4) Uani 1 1 d .
H11G H 0.5899 0.5763 0.1275 0.066 Uiso 1 1 calc R
C115 C 0.5774(7) 1.0609(8) 0.3790(8) 0.061(4) Uani 1 1 d .
H11H H 0.5921 1.0788 0.4162 0.073 Uiso 1 1 calc R
C118 C 0.5763(9) 0.7471(7) 0.3846(8) 0.065(5) Uani 1 1 d U
H11I H 0.5915 0.7476 0.4220 0.078 Uiso 1 1 calc R
C121 C 0.9171(9) 0.7465(9) 0.3877(8) 0.073(5) Uani 1 1 d .
H12B H 0.9070 0.7447 0.4256 0.088 Uiso 1 1 calc R
C126 C 0.0618(5) 0.3874(6) 0.3321(6) 0.037(3) Uani 1 1 d .
H12C H 0.0966 0.3843 0.3128 0.044 Uiso 1 1 calc R
C127 C 0.5063(6) 0.4500(6) 0.3760(6) 0.040(3) Uani 1 1 d .
C129 C -0.0398(6) 0.3988(6) 0.3918(6) 0.036(3) Uani 1 1 d U
H12D H -0.0742 0.4033 0.4119 0.044 Uiso 1 1 calc R
C130 C 0.5086(6) 0.3456(6) 0.3757(7) 0.041(3) Uani 1 1 d .
C131 C 0.3763(6) 0.1971(7) 0.3617(6) 0.043(3) Uani 1 1 d U
C134 C 0.1029(6) 0.1604(6) 0.3079(7) 0.046(3) Uani 1 1 d U
C135 C 0.1189(6) 0.5883(7) 0.3641(7) 0.044(3) Uani 1 1 d .
C136 C 0.4398(5) 0.2405(6) 0.2772(6) 0.036(3) Uani 1 1 d .
C137 C 0.1266(6) 0.0985(6) 0.2962(7) 0.045(3) Uani 1 1 d .
C138 C 0.1003(6) 0.5314(7) 0.3728(7) 0.046(4) Uani 1 1 d .
C139 C -0.0130(6) 0.3444(6) 0.3766(6) 0.041(3) Uani 1 1 d U
C140 C 0.4269(6) 0.3861(6) 0.3301(5) 0.033(3) Uani 1 1 d .
H14A H 0.3909 0.3808 0.3106 0.039 Uiso 1 1 calc R
C141 C -0.0120(6) 0.4474(7) 0.3751(6) 0.044(4) Uani 1 1 d .
C142 C 0.4203(6) 0.1821(6) 0.2639(6) 0.039(3) Uani 1 1 d .
C143 C 0.0361(6) 0.4401(6) 0.3457(6) 0.039(3) Uani 1 1 d .
C144 C 0.4527(5) 0.4427(6) 0.3440(6) 0.035(3) Uani 1 1 d .
C145 C 0.4384(6) 0.5113(7) 0.2786(7) 0.046(4) Uani 1 1 d .
C146 C 0.4797(7) 0.2235(8) 0.1782(7) 0.059(4) Uani 1 1 d .
H14B H 0.4999 0.2364 0.1495 0.071 Uiso 1 1 calc R
C148 C 0.1191(6) 0.5155(7) 0.4250(7) 0.043(3) Uani 1 1 d .
H14C H 0.1061 0.4803 0.4327 0.052 Uiso 1 1 calc R
C149 C 0.0387(6) 0.3376(6) 0.3456(7) 0.041(3) Uani 1 1 d .
C150 C 0.4547(6) 0.3378(6) 0.3453(6) 0.038(3) Uani 1 1 d .
C151 C 0.3199(6) 0.0849(6) 0.2607(6) 0.043(3) Uani 1 1 d .
H15A H 0.3016 0.1139 0.2452 0.051 Uiso 1 1 calc R
C152 C 0.0634(6) 0.4955(6) 0.3317(7) 0.042(3) Uani 1 1 d U
C153 C 0.0642(6) 0.5693(7) 0.2710(7) 0.047(4) Uani 1 1 d .
C154 C 0.3671(6) 0.0980(6) 0.2932(6) 0.040(3) Uani 1 1 d .
C155 C 0.0977(6) 0.6039(7) 0.3134(8) 0.053(4) Uani 1 1 d .
C156 C 0.3238(6) -0.0164(7) 0.2662(8) 0.055(4) Uani 1 1 d .
H15B H 0.3103 -0.0549 0.2537 0.066 Uiso 1 1 calc R
C157 C 0.3979(6) 0.2581(6) 0.3738(7) 0.042(3) Uani 1 1 d U
C158 C 0.0999(7) 0.0548(7) 0.3181(8) 0.054(4) Uani 1 1 d .
H15C H 0.0674 0.0631 0.3409 0.064 Uiso 1 1 calc R
C159 C 0.0987(7) 0.2573(7) 0.3743(7) 0.047(4) Uani 1 1 d .
C160 C 0.4249(6) 0.4957(6) 0.3313(7) 0.041(3) Uani 1 1 d U
C161 C 0.0206(6) 0.2590(7) 0.2315(7) 0.050(4) Uani 1 1 d .
H16A H 0.0069 0.2973 0.2381 0.060 Uiso 1 1 calc R
C162 C 0.0641(5) 0.2770(6) 0.3300(6) 0.034(3) Uani 1 1 d .
C163 C 0.3417(7) 0.5520(8) 0.4658(7) 0.055(4) Uani 1 1 d .
H16B H 0.3308 0.5406 0.4997 0.066 Uiso 1 1 calc R
C164 C 0.5335(6) 0.4022(7) 0.3917(6) 0.045(3) Uani 1 1 d .
H16C H 0.5685 0.4077 0.4129 0.054 Uiso 1 1 calc R
C165 C 0.3210(7) 0.7647(7) 0.2768(9) 0.058(5) Uani 1 1 d .
H16D H 0.3064 0.7990 0.2681 0.070 Uiso 1 1 calc R
C167 C 0.1185(6) 0.1988(6) 0.3630(6) 0.037(3) Uani 1 1 d .
C169 C 0.0100(6) 0.2221(7) 0.1776(7) 0.047(4) Uani 1 1 d .
H16E H -0.0086 0.2363 0.1477 0.057 Uiso 1 1 calc R
C170 C 0.4300(5) 0.2769(6) 0.3301(6) 0.039(3) Uani 1 1 d .
C171 C 0.4616(6) 0.1667(7) 0.1685(7) 0.046(4) Uani 1 1 d .
H17A H 0.4690 0.1425 0.1321 0.055 Uiso 1 1 calc R
C172 C 0.1720(6) 0.0838(6) 0.2619(7) 0.043(3) Uani 1 1 d .
H17B H 0.1896 0.1126 0.2464 0.051 Uiso 1 1 calc R
C173 C 0.5831(7) 0.3059(8) 0.4257(7) 0.052(4) Uani 1 1 d .
H17C H 0.5766 0.3348 0.4618 0.062 Uiso 1 1 calc R
H17D H 0.6147 0.3198 0.4058 0.062 Uiso 1 1 calc R
C174 C 0.0588(7) 0.1421(7) 0.2116(7) 0.051(4) Uani 1 1 d .
H17E H 0.0702 0.1030 0.2040 0.061 Uiso 1 1 calc R
C175 C 0.3898(5) 0.1605(6) 0.3066(6) 0.035(3) Uani 1 1 d .
C176 C 0.0266(7) 0.1640(6) 0.1674(7) 0.049(4) Uani 1 1 d .
H17F H 0.0169 0.1388 0.1316 0.058 Uiso 1 1 calc R
C177 C 0.3433(6) 0.1793(7) 0.4047(7) 0.046(4) Uani 1 1 d .
H17G H 0.3300 0.1406 0.3978 0.055 Uiso 1 1 calc R
C178 C 0.4159(7) 0.5689(7) 0.2679(8) 0.055(4) Uani 1 1 d U
C179 C -0.0852(7) 0.3010(9) 0.4288(7) 0.061(5) Uani 1 1 d .
H17H H -0.0754 0.3287 0.4653 0.073 Uiso 1 1 calc R
H17I H -0.1185 0.3157 0.4105 0.073 Uiso 1 1 calc R
C180 C 0.0730(6) 0.1794(6) 0.2658(6) 0.038(3) Uani 1 1 d U
C181 C 0.1551(6) 0.1804(7) 0.4066(6) 0.044(3) Uani 1 1 d .
H18A H 0.1694 0.1424 0.3994 0.052 Uiso 1 1 calc R
C182 C 0.4340(7) 0.1428(8) 0.2071(8) 0.054(4) Uani 1 1 d .
H18B H 0.4238 0.1031 0.1987 0.065 Uiso 1 1 calc R
C183 C 0.1686(7) -0.0127(7) 0.2725(7) 0.051(4) Uani 1 1 d .
H18D H 0.1838 -0.0504 0.2660 0.061 Uiso 1 1 calc R
C184 C 0.1219(7) 0.0006(7) 0.3058(8) 0.056(4) Uani 1 1 d .
H18E H 0.1043 -0.0287 0.3206 0.068 Uiso 1 1 calc R
C185 C 0.2435(6) 0.0149(6) 0.2119(7) 0.044(4) Uani 1 1 d .
H18F H 0.2425 0.0381 0.1821 0.053 Uiso 1 1 calc R
H18G H 0.2428 -0.0264 0.1921 0.053 Uiso 1 1 calc R
C186 C 0.1130(6) 0.2959(6) 0.4289(6) 0.042(3) Uani 1 1 d .
H18H H 0.0989 0.3341 0.4364 0.050 Uiso 1 1 calc R
C187 C 0.3635(7) 0.6623(7) 0.2994(8) 0.058(4) Uani 1 1 d .
C189 C -0.0061(7) 0.4924(8) 0.1855(7) 0.053(4) Uani 1 1 d .
H18I H -0.0293 0.4680 0.1571 0.064 Uiso 1 1 calc R
C190 C 0.3857(6) 0.6043(7) 0.3111(8) 0.049(3) Uani 1 1 d U
C191 C 0.1207(7) 0.6628(6) 0.3024(8) 0.052(4) Uani 1 1 d .
C192 C 0.3743(7) -0.0026(8) 0.3044(10) 0.066(5) Uani 1 1 d .
H19A H 0.3916 -0.0309 0.3215 0.080 Uiso 1 1 calc R
C193 C 0.0452(6) 0.5117(6) 0.2796(7) 0.041(3) Uani 1 1 d U
C194 C -0.0984(9) 0.2436(10) 0.4402(9) 0.082(6) Uani 1 1 d .
H19B H -0.1371 0.2443 0.4553 0.098 Uiso 1 1 calc R
H19C H -0.0982 0.2145 0.4035 0.098 Uiso 1 1 calc R
C195 C 0.1725(6) 0.6081(7) 0.4562(7) 0.047(4) Uani 1 1 d .
H19D H 0.1949 0.6338 0.4845 0.057 Uiso 1 1 calc R
C196 C 0.1154(9) 0.7685(8) 0.3155(10) 0.077(6) Uani 1 1 d .
H19E H 0.0977 0.8040 0.3311 0.093 Uiso 1 1 calc R
C197 C 0.3234(6) 0.6073(8) 0.4560(7) 0.052(4) Uani 1 1 d U
H19F H 0.3023 0.6322 0.4845 0.062 Uiso 1 1 calc R
C198 C 0.3702(6) 0.5881(6) 0.3612(7) 0.044(3) Uani 1 1 d U
C199 C 0.0513(6) 0.2411(6) 0.2767(7) 0.043(3) Uani 1 1 d .
C200 C 0.5987(9) 0.2474(9) 0.4400(9) 0.073(5) Uani 1 1 d .
H20A H 0.5964 0.2173 0.4038 0.087 Uiso 1 1 calc R
H20B H 0.6386 0.2496 0.4544 0.087 Uiso 1 1 calc R
C201 C 0.3837(6) 0.2948(7) 0.4280(7) 0.049(4) Uani 1 1 d .
H20C H 0.3963 0.3338 0.4363 0.058 Uiso 1 1 calc R
C202 C 0.0930(8) 0.7174(7) 0.3265(10) 0.072(6) Uani 1 1 d .
H20D H 0.0605 0.7182 0.3491 0.087 Uiso 1 1 calc R
C203 C 0.3749(6) 0.5155(8) 0.4265(7) 0.052(4) Uani 1 1 d .
H20E H 0.3870 0.4799 0.4340 0.062 Uiso 1 1 calc R
C204 C 0.3915(6) 0.5323(6) 0.3727(7) 0.044(3) Uani 1 1 d U
C205 C 0.1554(7) 0.6234(7) 0.4090(7) 0.050(4) Uani 1 1 d .
H20F H 0.1677 0.6597 0.4036 0.060 Uiso 1 1 calc R
C206 C 0.5882(8) 0.5813(9) 0.4456(9) 0.074(4) Uani 1 1 d U
H20G H 0.5996 0.5912 0.4093 0.088 Uiso 1 1 calc R
H20J H 0.6218 0.5873 0.4722 0.088 Uiso 1 1 calc R
C207 C 0.3528(7) 0.2762(7) 0.4679(7) 0.051(4) Uani 1 1 d .
H20H H 0.3455 0.3015 0.5036 0.062 Uiso 1 1 calc R
C208 C -0.0811(8) 0.5147(8) 0.4288(8) 0.067(5) Uani 1 1 d .
H20I H -0.0689 0.5039 0.4650 0.081 Uiso 1 1 calc R
H20K H -0.1149 0.4911 0.4130 0.081 Uiso 1 1 calc R
C210 C 0.3956(7) 0.0520(7) 0.3147(8) 0.052(4) Uani 1 1 d .
H21A H 0.4300 0.0607 0.3365 0.062 Uiso 1 1 calc R
C211 C 0.1637(9) 0.7682(7) 0.2815(10) 0.074(6) Uani 1 1 d .
H21B H 0.1789 0.8030 0.2748 0.089 Uiso 1 1 calc R
C212 C 0.0470(8) 0.5845(8) 0.2199(8) 0.063(5) Uani 1 1 d .
H21C H 0.0585 0.6207 0.2131 0.075 Uiso 1 1 calc R
C213 C 0.3932(8) 0.7158(8) 0.3228(11) 0.079(6) Uani 1 1 d .
H21D H 0.4268 0.7173 0.3459 0.095 Uiso 1 1 calc R
C214 C 0.2401(7) 0.7095(8) 0.2182(9) 0.067(5) Uani 1 1 d .
H21F H 0.2388 0.6723 0.1896 0.081 Uiso 1 1 calc R
H21G H 0.2396 0.7412 0.1973 0.081 Uiso 1 1 calc R
C215 C -0.0073(11) 0.2035(12) 0.4555(13) 0.105(8) Uani 1 1 d .
H21H H 0.0184 0.1942 0.4851 0.158 Uiso 1 1 calc R
H21I H 0.0107 0.2321 0.4377 0.158 Uiso 1 1 calc R
H21J H -0.0158 0.1684 0.4260 0.158 Uiso 1 1 calc R
C216 C 0.1568(7) 0.5511(7) 0.4652(7) 0.051(4) Uani 1 1 d .
H21K H 0.1716 0.5383 0.4976 0.061 Uiso 1 1 calc R
C217 C 0.4692(8) 0.4753(7) 0.2337(8) 0.058(4) Uani 1 1 d .
H21L H 0.4821 0.4387 0.2377 0.069 Uiso 1 1 calc R
C218 C 0.1475(8) 0.2783(7) 0.4717(7) 0.057(4) Uani 1 1 d .
H21M H 0.1566 0.3038 0.5075 0.069 Uiso 1 1 calc R
C220 C 0.3128(8) 0.6600(7) 0.2667(8) 0.058(4) Uani 1 1 d .
H22B H 0.2929 0.6248 0.2524 0.069 Uiso 1 1 calc R
C221 C 0.3307(7) 0.2164(7) 0.4553(8) 0.055(4) Uani 1 1 d .
H22C H 0.3077 0.2038 0.4822 0.066 Uiso 1 1 calc R
C222 C 0.0098(6) 0.4744(6) 0.2352(6) 0.041(3) Uani 1 1 d .
H22D H -0.0025 0.4380 0.2404 0.049 Uiso 1 1 calc R
C223 C 0.3690(8) 0.7673(8) 0.3093(9) 0.067(5) Uani 1 1 d .
H22E H 0.3873 0.8034 0.3235 0.081 Uiso 1 1 calc R
C224 C 0.4595(9) 0.5446(10) 0.1727(9) 0.074(6) Uani 1 1 d .
H22F H 0.4655 0.5537 0.1365 0.089 Uiso 1 1 calc R
C225 C 0.0114(7) 0.5456(8) 0.1763(8) 0.060(4) Uani 1 1 d .
H22G H 0.0002 0.5566 0.1417 0.072 Uiso 1 1 calc R
C226 C 0.4800(10) 0.4950(10) 0.1837(10) 0.089(8) Uani 1 1 d .
H22H H 0.5032 0.4721 0.1558 0.107 Uiso 1 1 calc R
C227 C 0.1654(8) 0.6639(7) 0.2702(8) 0.059(4) Uani 1 1 d .
H22I H 0.1828 0.6283 0.2543 0.070 Uiso 1 1 calc R
C229 C 0.4299(7) 0.5823(8) 0.2142(8) 0.060(5) Uani 1 1 d .
H22J H 0.4184 0.6182 0.2067 0.073 Uiso 1 1 calc R
C230 C 0.3359(7) 0.6238(7) 0.4071(8) 0.059(4) Uani 1 1 d U
H23A H 0.3222 0.6598 0.4017 0.070 Uiso 1 1 calc R
C232 C -0.0964(8) 0.5743(9) 0.4413(10) 0.077(6) Uani 1 1 d .
H23B H -0.1318 0.5785 0.4630 0.092 Uiso 1 1 calc R
H23P H -0.1046 0.5858 0.4045 0.092 Uiso 1 1 calc R
C233 C 0.4681(6) 0.2626(6) 0.2312(6) 0.043(3) Uani 1 1 d .
H23C H 0.4783 0.3021 0.2370 0.052 Uiso 1 1 calc R
C234 C 0.5725(8) 0.5187(8) 0.4328(9) 0.068(3) Uani 1 1 d U
H23D H 0.6063 0.4953 0.4201 0.081 Uiso 1 1 calc R
H23E H 0.5592 0.5082 0.4682 0.081 Uiso 1 1 calc R
C235 C 0.1685(7) 0.2183(7) 0.4577(7) 0.047(4) Uani 1 1 d .
H23F H 0.1922 0.2056 0.4852 0.057 Uiso 1 1 calc R
C236 C -0.0076(10) 0.6280(11) 0.4453(11) 0.094(7) Uani 1 1 d U
H23G H 0.0179 0.6552 0.4712 0.141 Uiso 1 1 calc R
H23H H -0.0213 0.6454 0.4138 0.141 Uiso 1 1 calc R
H23I H 0.0129 0.5926 0.4293 0.141 Uiso 1 1 calc R
C237 C 0.5000(9) 0.6325(9) 0.4373(10) 0.073(5) Uani 1 1 d .
H23J H 0.4732 0.6594 0.4595 0.109 Uiso 1 1 calc R
H23K H 0.4805 0.5960 0.4206 0.109 Uiso 1 1 calc R
H23L H 0.5149 0.6490 0.4065 0.109 Uiso 1 1 calc R
C238 C 0.5140(13) 0.2060(12) 0.4626(12) 0.112(9) Uani 1 1 d .
H23M H 0.4943 0.1961 0.4948 0.168 Uiso 1 1 calc R
H23N H 0.5194 0.1710 0.4327 0.168 Uiso 1 1 calc R
H23O H 0.4913 0.2335 0.4467 0.168 Uiso 1 1 calc R
C333 C 0.1902(5) 0.2589(6) 0.1905(7) 0.055(4) Uani 1 1 d DU
H33B H 0.1582 0.2355 0.1977 0.083 Uiso 1 1 calc R
H33C H 0.1869 0.2646 0.1510 0.083 Uiso 1 1 calc R
H33D H 0.1900 0.2964 0.2177 0.083 Uiso 1 1 calc R
C334 C 0.2458(4) 0.2280(5) 0.1983(6) 0.049(3) Uani 1 1 d DU
C335 C 0.3008(5) 0.2582(6) 0.1883(8) 0.059(4) Uani 1 1 d DU
H33E H 0.3332 0.2348 0.1950 0.088 Uiso 1 1 calc R
H33F H 0.3035 0.2960 0.2149 0.088 Uiso 1 1 calc R
H33G H 0.3007 0.2632 0.1485 0.088 Uiso 1 1 calc R
C336 C 0.2398(10) 0.4999(8) 0.3078(6) 0.090(6) Uani 1 1 d DU
H33H H 0.2181 0.5340 0.3253 0.135 Uiso 1 1 calc R
H33I H 0.2756 0.4996 0.3295 0.135 Uiso 1 1 calc R
H33J H 0.2178 0.4651 0.3086 0.135 Uiso 1 1 calc R
C337 C 0.2518(7) 0.5013(6) 0.2453(6) 0.083(5) Uani 1 1 d DU
C338 C 0.2844(10) 0.4498(7) 0.2110(9) 0.106(7) Uani 1 1 d DU
H33K H 0.2907 0.4556 0.1722 0.159 Uiso 1 1 calc R
H33L H 0.2622 0.4144 0.2083 0.159 Uiso 1 1 calc R
H33M H 0.3209 0.4466 0.2305 0.159 Uiso 1 1 calc R
C339 C 0.1437(16) 0.4329(15) 0.1125(13) 0.181(11) Uani 1 1 d DU
H33N H 0.1728 0.4611 0.1306 0.272 Uiso 1 1 calc R
H33O H 0.1096 0.4530 0.1037 0.272 Uiso 1 1 calc R
H33P H 0.1580 0.4092 0.0768 0.272 Uiso 1 1 calc R
C340 C 0.1292(9) 0.3941(9) 0.1538(10) 0.168(9) Uani 1 1 d DU
C341 C 0.0845(13) 0.3469(13) 0.1317(14) 0.161(10) Uani 1 1 d DU
H34B H 0.0770 0.3261 0.1620 0.241 Uiso 1 1 calc R
H34C H 0.0984 0.3199 0.0979 0.241 Uiso 1 1 calc R
H34D H 0.0494 0.3644 0.1212 0.241 Uiso 1 1 calc R
C342 C 0.2470(8) 0.3900(6) 0.4155(6) 0.070(5) Uani 1 1 d DU
H34E H 0.2581 0.4297 0.4156 0.105 Uiso 1 1 calc R
H34F H 0.2680 0.3771 0.4464 0.105 Uiso 1 1 calc R
H34G H 0.2063 0.3882 0.4217 0.105 Uiso 1 1 calc R
C343 C 0.2606(7) 0.3508(5) 0.3573(6) 0.080(4) Uani 1 1 d DU
C344 C 0.2451(7) 0.2870(5) 0.3489(7) 0.057(4) Uani 1 1 d DU
H34H H 0.2554 0.2665 0.3102 0.085 Uiso 1 1 calc R
H34I H 0.2043 0.2830 0.3534 0.085 Uiso 1 1 calc R
H34J H 0.2658 0.2707 0.3777 0.085 Uiso 1 1 calc R
C345 C 0.7987(6) 0.9529(8) 0.0996(11) 0.097(6) Uani 1 1 d DU
H34K H 0.8303 0.9806 0.1065 0.145 Uiso 1 1 calc R
H34L H 0.7976 0.9322 0.0592 0.145 Uiso 1 1 calc R
H34M H 0.8038 0.9254 0.1244 0.145 Uiso 1 1 calc R
C346 C 0.7429(5) 0.9851(6) 0.1134(7) 0.082(5) Uani 1 1 d DU
C347 C 0.6890(6) 0.9477(7) 0.1068(10) 0.085(5) Uani 1 1 d DU
H34N H 0.6560 0.9725 0.1163 0.127 Uiso 1 1 calc R
H34O H 0.6918 0.9212 0.1329 0.127 Uiso 1 1 calc R
H34P H 0.6848 0.9256 0.0670 0.127 Uiso 1 1 calc R
C348 C 0.7956(8) 0.7624(9) 0.1546(12) 0.104(7) Uani 1 1 d DU
H34Q H 0.8279 0.7399 0.1636 0.155 Uiso 1 1 calc R
H34R H 0.7972 0.8009 0.1799 0.155 Uiso 1 1 calc R
H34S H 0.7969 0.7656 0.1144 0.155 Uiso 1 1 calc R
C349 C 0.7403(6) 0.7321(7) 0.1638(8) 0.106(6) Uani 1 1 d DU
C350 C 0.6853(8) 0.7623(10) 0.1528(13) 0.121(8) Uani 1 1 d DU
H35A H 0.6528 0.7393 0.1596 0.182 Uiso 1 1 calc R
H35B H 0.6835 0.7667 0.1129 0.182 Uiso 1 1 calc R
H35C H 0.6843 0.8004 0.1789 0.182 Uiso 1 1 calc R
C351 C 0.3040(7) 0.8025(10) 0.4568(10) 0.117(7) Uani 1 1 d DU
H35D H 0.3354 0.7825 0.4351 0.176 Uiso 1 1 calc R
H35E H 0.3067 0.7974 0.4965 0.176 Uiso 1 1 calc R
H35F H 0.3060 0.8436 0.4569 0.176 Uiso 1 1 calc R
C352 C 0.2474(5) 0.7771(6) 0.4286(7) 0.062(4) Uani 1 1 d DU
C353 C 0.1937(7) 0.8045(10) 0.4580(10) 0.115(7) Uani 1 1 d DU
H35G H 0.1601 0.7855 0.4370 0.173 Uiso 1 1 calc R
H35H H 0.1932 0.8456 0.4578 0.173 Uiso 1 1 calc R
H35I H 0.1938 0.7997 0.4978 0.173 Uiso 1 1 calc R
I1 I 0.11472(4) 0.19447(4) 0.00869(4) 0.0467(3) Uani 1 1 d .
I2 I 0.52296(5) 0.19264(4) 0.01530(4) 0.0481(3) Uani 1 1 d .
I3 I 0.23945(5) 0.20264(5) 0.01820(5) 0.0586(3) Uani 1 1 d .
I4 I 0.24070(4) 0.85037(4) 0.16433(5) 0.0533(3) Uani 1 1 d .
I5 I 0.39998(5) 0.19407(5) 0.00033(5) 0.0588(3) Uani 1 1 d .
I6 I -0.01309(5) 0.18657(5) 0.00365(5) 0.0503(3) Uani 1 1 d .
I7 I 0.74506(5) 0.48022(8) 0.38370(5) 0.0784(4) Uani 1 1 d .
I8 I 0.74410(5) 0.61205(7) 0.37990(6) 0.0746(4) Uani 1 1 d .
I9 I 0.74674(5) 0.35467(8) 0.37827(6) 0.0803(4) Uani 1 1 d .
I10 I 0.73942(7) 0.35682(6) 0.17865(8) 0.0897(5) Uani 1 1 d .
I11 I 0.74617(6) 0.18562(8) 0.35994(6) 0.0895(5) Uani 1 1 d .
I12 I 0.65026(5) 0.19227(6) 0.04134(6) 0.0713(4) Uani 1 1 d .
I1B I 0.06318(15) 0.92134(15) 0.43523(15) 0.0932(9) Uani 0.50 1 d P
I2B I 0.25028(12) 0.90003(9) 0.35980(9) 0.0606(6) Uani 0.50 1 d P
I3B I 0.43279(19) 0.92046(19) 0.43557(19) 0.0535(10) Uani 0.25 1 d P
I4B I 0.8430(2) 0.4363(2) 0.07880(19) 0.0643(9) Uani 0.25 1 d PU
I5B I 0.9523(2) 0.4691(2) 0.02044(19) 0.0643(9) Uani 0.25 1 d PU
I6C I -0.1773(8) 0.1931(8) 0.0429(8) 0.102(3) Uani 0.10 1 d PU
I6D I -0.1236(9) 0.1915(8) 0.0407(8) 0.102(3) Uani 0.10 1 d PU
I6E I -0.1679(8) 0.2003(8) 0.0967(8) 0.102(3) Uani 0.10 1 d PU
N1 N 0.1933(5) 0.0282(5) 0.2488(5) 0.039(3) Uani 1 1 d .
N2 N 0.2967(5) 0.0286(5) 0.2490(5) 0.039(3) Uani 1 1 d .
N3 N 0.1888(6) 0.7143(5) 0.2579(7) 0.060(4) Uani 1 1 d .
N4 N 0.2929(6) 0.7136(5) 0.2562(7) 0.054(3) Uani 1 1 d .
N5 N 0.6886(5) 1.1934(5) 0.2104(5) 0.040(3) Uani 1 1 d .
N6 N 0.7952(5) 1.1941(5) 0.2121(5) 0.037(3) Uani 1 1 d .
N7 N 0.7934(5) 0.5344(6) 0.2190(6) 0.046(3) Uani 1 1 d .
N8 N 0.6876(5) 0.5356(5) 0.2190(6) 0.042(3) Uani 1 1 d .
O1 O 1.0737(4) 0.9563(4) 0.1675(4) 0.043(2) Uani 1 1 d .
O2 O 1.1501(4) 1.0413(4) 0.1289(4) 0.045(2) Uani 1 1 d .
O3 O 1.0701(4) 0.7500(4) 0.1721(5) 0.048(3) Uani 1 1 d .
O4 O 1.1430(5) 0.6454(5) 0.1369(5) 0.061(3) Uani 1 1 d U
O5 O 0.4109(4) 0.9544(4) 0.1586(5) 0.045(2) Uani 1 1 d .
O6 O 0.3339(4) 1.0409(4) 0.1237(4) 0.043(2) Uani 1 1 d .
O7 O 0.4076(4) 0.7480(4) 0.1644(5) 0.050(3) Uani 1 1 d .
O8 O 0.3288(5) 0.6461(4) 0.1340(5) 0.057(3) Uani 1 1 d U
O9 O 0.5320(4) 0.2990(4) 0.3890(5) 0.048(2) Uani 1 1 d .
O10 O 0.5643(8) 0.2296(7) 0.4812(7) 0.092(5) Uani 1 1 d .
O11 O 0.5287(4) 0.5060(4) 0.3885(5) 0.048(2) Uani 1 1 d U
O12 O 0.5425(6) 0.6233(7) 0.4720(6) 0.087(4) Uani 1 1 d U
O13 O -0.0375(4) 0.5022(5) 0.3892(5) 0.053(3) Uani 1 1 d .
O14 O -0.0527(8) 0.6152(9) 0.4752(8) 0.122(7) Uani 1 1 d U
O15 O -0.0357(4) 0.2944(5) 0.3892(5) 0.051(3) Uani 1 1 d .
O16 O -0.0587(7) 0.2263(7) 0.4812(7) 0.094(5) Uani 1 1 d .
O334 O 0.2461(4) 0.1811(4) 0.2121(5) 0.050(2) Uani 1 1 d DU
O337 O 0.2403(5) 0.5432(5) 0.2251(5) 0.065(3) Uani 1 1 d DU
O340 O 0.1523(11) 0.4006(11) 0.2015(10) 0.172(8) Uani 1 1 d DU
O343 O 0.2845(6) 0.3692(5) 0.3199(6) 0.088(4) Uani 1 1 d DU
O346 O 0.7417(5) 1.0373(5) 0.1331(7) 0.084(4) Uani 1 1 d DU
O349 O 0.7403(8) 0.6862(7) 0.1793(9) 0.134(6) Uani 1 1 d DU
O352 O 0.2453(6) 0.7384(7) 0.3859(7) 0.103(5) Uani 1 1 d DU
I5T I 0.6250(7) 0.4456(8) 0.0763(8) 0.098(5) Uani 0.10 1 d PU
I6T I 0.2500(5) 0.0455(5) 0.4148(7) 0.071(3) Uani 0.10 1 d PU
I7T I 0.8927(4) 0.3544(5) 0.1632(5) 0.056(3) Uani 0.10 1 d PU
I8T I 0.7714(7) 0.5109(7) 0.0333(6) 0.082(4) Uani 0.10 1 d PU
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'
N N 0.0061 0.0033 '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'
I I -0.4742 1.8119 '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
C78 C8 C60 122.0(14) .
C78 C8 C36 119.3(15) .
C60 C8 C36 118.6(13) .
C85 C9 C80 122.0(14) .
C91 C11 C53 119.4(13) .
C91 C11 C50 119.3(14) .
C53 C11 C50 121.3(13) .
N7 C12 C68 118.4(13) .
C45 C13 C61 121.4(13) .
C45 C13 O3 122.2(13) .
C61 C13 O3 116.3(11) .
C30 C15 C18 120.0(12) .
C30 C15 C85 121.3(13) .
C18 C15 C85 118.5(13) .
C74 C16 C47 115.3(13) .
C74 C16 C52 120.8(12) .
C47 C16 C52 123.8(13) .
C70 C18 C15 116.7(14) .
C70 C18 C112 121.7(14) .
C15 C18 C112 121.4(12) .
C60 C19 C35 123.4(13) .
C60 C19 C56 119.7(12) .
C35 C19 C56 116.9(12) .
C32 C22 C39 116.0(12) .
C65 C24 C35 122.2(13) .
N5 C25 C54 115.9(13) .
C52 C26 C89 121.3(14) .
C52 C26 C105 119.3(13) .
C89 C26 C105 119.2(14) .
C56 C27 C65 119.4(14) .
C100 C28 C52 122.4(13) .
C100 C28 C49 118.2(14) .
C52 C28 C49 119.4(13) .
N7 C29 C84 122.5(12) .
C15 C30 C67 122.1(14) .
C15 C30 C101 122.0(13) .
C67 C30 C101 115.9(14) .
C68 C31 C84 123.8(14) .
C22 C32 C80 123.8(12) .
C22 C32 O5 119.7(12) .
C80 C32 O5 116.5(12) .
N6 C33 C92 115.9(13) .
C98 C34 C49 124.2(13) .
C19 C35 C40 118.9(13) .
C19 C35 C24 119.1(13) .
C40 C35 C24 121.9(13) .
C40 C36 C8 120.4(14) .
C40 C36 C107 122.6(14) .
C8 C36 C107 117.0(13) .
N6 C37 N5 111.3(11) .
N7 C38 N8 113.0(13) .
C85 C39 C22 123.3(13) .
C85 C39 O7 117.2(12) .
C22 C39 O7 119.4(12) .
C36 C40 C35 119.9(13) .
C36 C40 C77 120.5(13) .
C35 C40 C77 119.6(13) .
C78 C41 C115 120.1(15) .
N8 C42 C87 119.8(13) .
C57 C43 C61 120.9(13) .
C100 C44 C98 119.7(14) .
C13 C45 C90 120.5(13) .
C105 C46 C49 121.7(13) .
C105 C46 C57 120.7(13) .
C49 C46 C57 117.5(14) .
C92 C47 C16 121.4(14) .
C77 C48 N5 122.2(12) .
C46 C49 C28 119.1(13) .
C46 C49 C34 124.0(13) .
C28 C49 C34 116.9(13) .
C66 C50 C58 122.6(12) .
C66 C50 C11 118.8(13) .
C58 C50 C11 118.6(13) .
C67 C51 C70 117.7(13) .
C67 C51 C75 122.0(14) .
C70 C51 C75 120.3(14) .
C26 C52 C28 119.7(13) .
C26 C52 C16 120.4(13) .
C28 C52 C16 119.8(13) .
C11 C53 C86 118.8(12) .
C11 C53 C61 119.9(13) .
C86 C53 C61 121.3(14) .
C72 C54 C25 122.7(13) .
C27 C56 C19 122.2(13) .
C90 C57 C43 117.6(13) .
C90 C57 C46 121.0(12) .
C43 C57 C46 121.3(13) .
C79 C58 C50 121.2(12) .
C79 C58 C84 119.4(12) .
C50 C58 C84 119.0(13) .
C19 C60 C8 118.4(13) .
C19 C60 C80 120.8(13) .
C8 C60 C80 120.7(12) .
C13 C61 C43 118.9(12) .
C13 C61 C53 122.2(13) .
C43 C61 C53 118.9(13) .
O6 C62 C69 108.8(12) .
C112 C63 C118 122.4(17) .
O7 C64 C109 108.2(13) .
C24 C65 C27 119.3(13) .
C113 C66 C50 121.5(14) .
C51 C67 C30 119.7(15) .
C51 C67 C114 122.7(14) .
C30 C67 C114 117.4(14) .
C31 C68 C12 120.6(14) .
O5 C69 C62 109.8(13) .
C51 C70 C18 123.7(14) .
C51 C70 C97 121.8(14) .
C18 C70 C97 114.5(15) .
C96 C71 C105 122.2(17) .
C54 C72 C77 119.8(13) .
C87 C73 C75 120.7(14) .
N6 C74 C16 122.4(13) .
C76 C75 C73 116.7(13) .
C76 C75 C51 120.3(13) .
C73 C75 C51 122.7(13) .
N8 C76 C75 121.2(13) .
C48 C77 C72 116.4(12) .
C48 C77 C40 121.0(12) .
C72 C77 C40 122.5(12) .
C41 C78 C8 121.3(15) .
C58 C79 C104 123.9(14) .
C58 C79 C86 120.3(14) .
C104 C79 C86 115.7(15) .
C32 C80 C9 117.0(13) .
C32 C80 C60 121.8(11) .
C9 C80 C60 121.1(12) .
C91 C81 C113 120.4(15) .
C88 C82 C86 120.3(15) .
C29 C84 C31 113.5(12) .
C29 C84 C58 119.7(12) .
C31 C84 C58 126.7(13) .
C39 C85 C9 117.9(13) .
C39 C85 C15 121.2(13) .
C9 C85 C15 120.7(12) .
C79 C86 C53 119.7(14) .
C79 C86 C82 118.0(14) .
C53 C86 C82 122.2(14) .
C73 C87 C42 118.6(13) .
C82 C88 C121 123.8(18) .
C111 C89 C26 119.1(17) .
C57 C90 O1 118.2(12) .
C57 C90 C45 120.4(12) .
O1 C90 C45 121.3(13) .
C81 C91 C11 119.6(14) .
C47 C92 C33 122.3(14) .
O2 C93 C103 108.8(11) .
O4 C95 C102 109.4(13) .
C71 C96 C111 121.1(16) .
C118 C97 C70 123.4(15) .
C34 C98 C44 118.8(14) .
C44 C100 C28 121.8(13) .
C108 C101 C30 122.7(15) .
O3 C102 C95 110.5(12) .
O1 C103 C93 108.3(12) .
C121 C104 C79 123.0(16) .
C46 C105 C71 124.5(15) .
C46 C105 C26 120.3(13) .
C71 C105 C26 115.2(15) .
C114 C106 C108 121.9(19) .
C115 C107 C36 121.6(16) .
C101 C108 C106 118.2(16) .
O8 C109 C64 107.5(14) .
C89 C111 C96 122.6(17) .
C63 C112 C18 119.4(15) .
C66 C113 C81 119.7(17) .
C106 C114 C67 123.2(16) .
C107 C115 C41 120.3(18) .
C97 C118 C63 117.9(16) .
C104 C121 C88 118.7(17) .
C143 C126 C149 122.9(13) .
O11 C127 C164 124.0(12) .
O11 C127 C144 115.3(12) .
C164 C127 C144 120.7(13) .
C139 C129 C141 117.0(12) .
O9 C130 C150 117.0(12) .
O9 C130 C164 123.6(13) .
C150 C130 C164 119.4(13) .
C177 C131 C175 124.7(13) .
C177 C131 C157 118.4(13) .
C175 C131 C157 116.9(13) .
C180 C134 C167 121.9(13) .
C180 C134 C137 120.5(14) .
C167 C134 C137 117.3(13) .
C155 C135 C205 126.5(14) .
C155 C135 C138 116.3(13) .
C205 C135 C138 117.2(13) .
C170 C136 C142 121.3(12) .
C170 C136 C233 120.5(13) .
C142 C136 C233 118.0(13) .
C172 C137 C158 118.1(14) .
C172 C137 C134 120.9(13) .
C158 C137 C134 121.0(14) .
C152 C138 C148 122.0(14) .
C152 C138 C135 120.5(13) .
C148 C138 C135 117.5(13) .
O15 C139 C129 122.5(13) .
O15 C139 C149 116.1(13) .
C129 C139 C149 121.3(13) .
C150 C140 C144 120.9(12) .
C143 C141 O13 120.3(14) .
C143 C141 C129 120.9(13) .
O13 C141 C129 118.8(12) .
C136 C142 C175 119.1(13) .
C136 C142 C182 120.1(13) .
C175 C142 C182 120.7(13) .
C141 C143 C126 121.2(14) .
C141 C143 C152 116.7(13) .
C126 C143 C152 122.0(12) .
C140 C144 C127 118.3(12) .
C140 C144 C160 123.7(12) .
C127 C144 C160 117.8(12) .
C160 C145 C217 124.0(15) .
C160 C145 C178 118.2(13) .
C217 C145 C178 117.7(14) .
C171 C146 C233 120.2(14) .
C216 C148 C138 121.6(14) .
C126 C149 C139 116.7(12) .
C126 C149 C162 125.5(12) .
C139 C149 C162 117.7(12) .
C130 C150 C140 120.0(12) .
C130 C150 C170 117.0(12) .
C140 C150 C170 123.0(12) .
C154 C151 N2 120.9(13) .
C138 C152 C193 121.4(13) .
C138 C152 C143 120.2(13) .
C193 C152 C143 118.0(13) .
C155 C153 C212 123.8(16) .
C155 C153 C193 118.8(14) .
C212 C153 C193 117.4(15) .
C151 C154 C210 118.5(13) .
C151 C154 C175 119.2(12) .
C210 C154 C175 122.3(13) .
C153 C155 C135 125.2(15) .
C153 C155 C191 118.5(15) .
C135 C155 C191 115.9(14) .
N2 C156 C192 117.6(14) .
C201 C157 C170 124.1(13) .
C201 C157 C131 117.1(12) .
C170 C157 C131 118.8(13) .
C184 C158 C137 118.8(16) .
C167 C159 C186 119.6(14) .
C167 C159 C162 119.4(13) .
C186 C159 C162 121.0(14) .
C204 C160 C145 120.8(13) .
C204 C160 C144 121.5(13) .
C145 C160 C144 117.3(13) .
C169 C161 C199 122.3(16) .
C199 C162 C159 121.8(13) .
C199 C162 C149 120.1(12) .
C159 C162 C149 118.0(12) .
C203 C163 C197 121.3(14) .
C127 C164 C130 120.7(13) .
C223 C165 N4 121.3(16) .
C159 C167 C134 118.6(13) .
C159 C167 C181 118.9(13) .
C134 C167 C181 122.5(13) .
C161 C169 C176 120.5(15) .
C136 C170 C157 121.8(13) .
C136 C170 C150 120.8(12) .
C157 C170 C150 117.5(13) .
C182 C171 C146 125.1(16) .
C137 C172 N1 122.6(13) .
O9 C173 C200 109.5(15) .
C180 C174 C176 120.3(15) .
C142 C175 C131 122.0(13) .
C142 C175 C154 120.4(12) .
C131 C175 C154 117.5(12) .
C169 C176 C174 120.6(14) .
C221 C177 C131 121.9(13) .
C190 C178 C229 125.3(16) .
C190 C178 C145 118.5(14) .
C229 C178 C145 116.2(15) .
C194 C179 O15 108.1(16) .
C134 C180 C174 121.7(14) .
C134 C180 C199 120.5(13) .
C174 C180 C199 117.7(13) .
C235 C181 C167 120.0(14) .
C171 C182 C142 117.2(15) .
N1 C183 C184 120.0(15) .
C158 C184 C183 122.0(15) .
N1 C185 N2 109.1(12) .
C218 C186 C159 121.9(14) .
C220 C187 C213 122.2(17) .
C220 C187 C190 116.8(14) .
C213 C187 C190 121.0(17) .
C222 C189 C225 121.6(15) .
C198 C190 C178 123.3(14) .
C198 C190 C187 118.9(14) .
C178 C190 C187 117.6(15) .
C227 C191 C202 118.1(15) .
C227 C191 C155 120.6(14) .
C202 C191 C155 121.3(15) .
C210 C192 C156 118.1(15) .
C152 C193 C222 122.7(13) .
C152 C193 C153 117.7(13) .
C222 C193 C153 119.6(13) .
O16 C194 C179 113.4(15) .
C205 C195 C216 119.6(15) .
C202 C196 C211 121.5(18) .
C230 C197 C163 120.9(15) .
C190 C198 C204 119.1(14) .
C190 C198 C230 124.7(14) .
C204 C198 C230 116.0(14) .
C162 C199 C161 123.8(14) .
C162 C199 C180 117.7(13) .
C161 C199 C180 118.5(14) .
O10 C200 C173 115.7(14) .
C207 C201 C157 122.8(15) .
C196 C202 C191 118.9(19) .
C163 C203 C204 120.1(15) .
C160 C204 C203 121.5(14) .
C160 C204 C198 119.8(14) .
C203 C204 C198 118.7(13) .
C195 C205 C135 124.6(15) .
C234 C206 O12 116.4(16) .
C201 C207 C221 119.9(15) .
O13 C208 C232 112.9(16) .
C192 C210 C154 122.1(15) .
C196 C211 N3 118.1(15) .
C153 C212 C225 121.1(15) .
C223 C213 C187 116.6(19) .
N4 C214 N3 107.1(16) .
C148 C216 C195 119.2(13) .
C226 C217 C145 119.1(16) .
C186 C218 C235 116.8(14) .
C187 C220 N4 116.3(16) .
C177 C221 C207 119.9(14) .
C189 C222 C193 120.0(14) .
C165 C223 C213 121.0(17) .
C226 C224 C229 120.3(17) .
C189 C225 C212 120.3(16) .
C224 C226 C217 124.1(18) .
C191 C227 N3 124.7(16) .
C224 C229 C178 122.3(16) .
C197 C230 C198 122.9(15) .
C208 C232 O14 115.6(18) .
C146 C233 C136 119.0(13) .
O11 C234 C206 110.7(16) .
C181 C235 C218 122.7(15) .
O334 C334 C335 121.6(7) .
O334 C334 C333 121.5(7) .
C335 C334 C333 116.9(9) .
O337 C337 C336 121.9(7) .
O337 C337 C338 121.6(7) .
C336 C337 C338 116.2(9) .
O340 C340 C339 121.7(8) .
O340 C340 C341 122.1(8) .
C339 C340 C341 116.2(10) .
O343 C343 C344 121.4(7) .
O343 C343 C342 121.8(7) .
C344 C343 C342 116.8(9) .
O346 C346 C345 121.9(7) .
O346 C346 C347 121.6(7) .
C345 C346 C347 116.3(9) .
O349 C349 C350 122.0(8) .
O349 C349 C348 121.7(8) .
C350 C349 C348 116.3(9) .
O352 C352 C353 122.4(7) .
O352 C352 C351 122.0(7) .
C353 C352 C351 115.6(9) .
I3 I1 I6 177.91(5) .
I5 I2 I12 175.38(5) .
I6D I6 I1 159.7(4) .
I9 I7 I8 175.93(6) .
I8T I4B I5B 94.8(4) .
I5B I5B I4B 165.3(3) 2_765
I6E I6C I6D 83.8(17) .
I6C I6D I6E 48.0(12) .
I6C I6D I6 164.0(15) .
I6E I6D I6 147.9(13) .
I6C I6E I6D 48.2(12) .
C183 N1 C172 118.4(13) .
C183 N1 C185 121.4(12) .
C172 N1 C185 120.2(11) .
C156 N2 C151 122.2(13) .
C156 N2 C185 117.7(12) .
C151 N2 C185 119.8(11) .
C227 N3 C211 118.7(15) .
C227 N3 C214 119.6(14) .
C211 N3 C214 121.6(13) .
C165 N4 C220 122.6(15) .
C165 N4 C214 122.0(13) .
C220 N4 C214 115.3(14) .
C48 N5 C25 122.7(12) .
C48 N5 C37 121.7(12) .
C25 N5 C37 115.6(12) .
C74 N6 C33 122.6(12) .
C74 N6 C37 121.5(12) .
C33 N6 C37 115.6(12) .
C12 N7 C29 121.2(12) .
C12 N7 C38 118.2(12) .
C29 N7 C38 120.6(12) .
C76 N8 C42 122.8(13) .
C76 N8 C38 121.1(12) .
C42 N8 C38 116.1(12) .
C90 O1 C103 116.7(11) .
C59 O2 C93 109.5(11) .
C13 O3 C102 116.3(11) .
C95 O4 C94 111.9(13) .
C69 O5 C32 115.8(11) .
C62 O6 C83 108.8(11) .
C39 O7 C64 115.9(11) .
C110 O8 C109 105.5(13) .
C130 O9 C173 118.9(12) .
C238 O10 C200 117.1(18) .
C127 O11 C234 116.7(12) .
C237 O12 C206 117.4(16) .
C208 O13 C141 122.3(12) .
C236 O14 C232 116.2(17) .
C139 O15 C179 117.7(12) .
C215 O16 C194 112.9(18) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C8 C78 1.42(2) .
C8 C60 1.44(2) .
C8 C36 1.44(2) .
C9 C85 1.38(2) .
C9 C80 1.414(18) .
C11 C91 1.41(2) .
C11 C53 1.42(2) .
C11 C50 1.434(19) .
C12 N7 1.329(19) .
C12 C68 1.37(2) .
C13 C45 1.341(19) .
C13 C61 1.37(2) .
C13 O3 1.397(16) .
C15 C30 1.33(2) .
C15 C18 1.42(2) .
C15 C85 1.527(19) .
C16 C74 1.38(2) .
C16 C47 1.409(19) .
C16 C52 1.450(19) .
C18 C70 1.40(2) .
C18 C112 1.44(2) .
C19 C60 1.371(19) .
C19 C35 1.394(19) .
C19 C56 1.49(2) .
C22 C32 1.375(19) .
C22 C39 1.415(19) .
C24 C65 1.36(2) .
C24 C35 1.44(2) .
C25 N5 1.363(18) .
C25 C54 1.39(2) .
C26 C52 1.38(2) .
C26 C89 1.45(2) .
C26 C105 1.51(2) .
C27 C56 1.34(2) .
C27 C65 1.45(2) .
C28 C100 1.41(2) .
C28 C52 1.43(2) .
C28 C49 1.44(2) .
C29 N7 1.356(18) .
C29 C84 1.376(19) .
C30 C67 1.43(2) .
C30 C101 1.49(2) .
C31 C68 1.31(2) .
C31 C84 1.40(2) .
C32 C80 1.381(19) .
C32 O5 1.399(16) .
C33 N6 1.351(18) .
C33 C92 1.41(2) .
C34 C98 1.34(2) .
C34 C49 1.44(2) .
C35 C40 1.41(2) .
C36 C40 1.39(2) .
C36 C107 1.44(2) .
C37 N6 1.489(17) .
C37 N5 1.497(17) .
C38 N7 1.455(19) .
C38 N8 1.48(2) .
C39 C85 1.37(2) .
C39 O7 1.422(17) .
C40 C77 1.465(19) .
C41 C78 1.35(2) .
C41 C115 1.44(2) .
C42 N8 1.341(19) .
C42 C87 1.39(2) .
C43 C57 1.391(19) .
C43 C61 1.42(2) .
C44 C100 1.40(2) .
C44 C98 1.43(2) .
C45 C90 1.40(2) .
C46 C105 1.32(2) .
C46 C49 1.42(2) .
C46 C57 1.49(2) .
C47 C92 1.32(2) .
C48 C77 1.352(18) .
C48 N5 1.356(17) .
C50 C66 1.41(2) .
C50 C58 1.43(2) .
C51 C67 1.36(2) .
C51 C70 1.40(2) .
C51 C75 1.47(2) .
C53 C86 1.44(2) .
C53 C61 1.469(18) .
C54 C72 1.35(2) .
C57 C90 1.39(2) .
C58 C79 1.39(2) .
C58 C84 1.483(18) .
C59 O2 1.381(16) .
C60 C80 1.492(18) .
C62 O6 1.417(18) .
C62 C69 1.541(19) .
C63 C112 1.35(2) .
C63 C118 1.41(2) .
C64 O7 1.430(19) .
C64 C109 1.55(2) .
C66 C113 1.33(2) .
C67 C114 1.48(2) .
C69 O5 1.372(18) .
C70 C97 1.48(2) .
C71 C96 1.35(2) .
C71 C105 1.45(2) .
C72 C77 1.431(19) .
C73 C87 1.37(2) .
C73 C75 1.413(19) .
C74 N6 1.341(19) .
C75 C76 1.39(2) .
C76 N8 1.303(18) .
C79 C104 1.40(2) .
C79 C86 1.44(2) .
C81 C91 1.38(2) .
C81 C113 1.45(2) .
C82 C88 1.27(2) .
C82 C86 1.46(2) .
C83 O6 1.433(17) .
C88 C121 1.37(2) .
C89 C111 1.35(2) .
C90 O1 1.394(16) .
C93 O2 1.418(17) .
C93 C103 1.536(18) .
C94 O4 1.47(2) .
C95 O4 1.421(19) .
C95 C102 1.51(2) .
C96 C111 1.41(3) .
C97 C118 1.37(2) .
C101 C108 1.38(3) .
C102 O3 1.420(19) .
C103 O1 1.419(18) .
C104 C121 1.36(3) .
C106 C114 1.30(2) .
C106 C108 1.42(3) .
C107 C115 1.34(2) .
C109 O8 1.445(19) .
C110 O8 1.41(2) .
C126 C143 1.346(19) .
C126 C149 1.378(19) .
C127 O11 1.370(16) .
C127 C164 1.40(2) .
C127 C144 1.418(18) .
C129 C139 1.39(2) .
C129 C141 1.44(2) .
C130 O9 1.308(17) .
C130 C150 1.41(2) .
C130 C164 1.41(2) .
C131 C177 1.41(2) .
C131 C175 1.421(19) .
C131 C157 1.47(2) .
C134 C180 1.34(2) .
C134 C167 1.43(2) .
C134 C137 1.52(2) .
C135 C155 1.39(2) .
C135 C205 1.43(2) .
C135 C138 1.45(2) .
C136 C170 1.36(2) .
C136 C142 1.400(19) .
C136 C233 1.460(19) .
C137 C172 1.34(2) .
C137 C158 1.39(2) .
C138 C152 1.39(2) .
C138 C148 1.41(2) .
C139 O15 1.371(17) .
C139 C149 1.41(2) .
C140 C150 1.408(19) .
C140 C144 1.413(18) .
C141 C143 1.32(2) .
C141 O13 1.385(17) .
C142 C175 1.414(19) .
C142 C182 1.48(2) .
C143 C152 1.538(19) .
C144 C160 1.48(2) .
C145 C160 1.40(2) .
C145 C217 1.40(2) .
C145 C178 1.51(2) .
C146 C171 1.36(2) .
C146 C233 1.40(2) .
C148 C216 1.39(2) .
C149 C162 1.504(18) .
C150 C170 1.493(19) .
C151 C154 1.31(2) .
C151 N2 1.386(18) .
C152 C193 1.41(2) .
C153 C155 1.35(2) .
C153 C212 1.37(2) .
C153 C193 1.47(2) .
C154 C210 1.44(2) .
C154 C175 1.513(19) .
C155 C191 1.55(2) .
C156 N2 1.353(19) .
C156 C192 1.44(2) .
C157 C201 1.41(2) .
C157 C170 1.422(19) .
C158 C184 1.34(2) .
C159 C167 1.41(2) .
C159 C186 1.42(2) .
C159 C162 1.44(2) .
C160 C204 1.39(2) .
C161 C169 1.37(2) .
C161 C199 1.39(2) .
C162 C199 1.36(2) .
C163 C203 1.36(2) .
C163 C197 1.42(2) .
C165 C223 1.32(2) .
C165 N4 1.34(2) .
C167 C181 1.44(2) .
C169 C176 1.38(2) .
C171 C182 1.34(2) .
C172 N1 1.361(17) .
C173 O9 1.427(18) .
C173 C200 1.52(2) .
C174 C180 1.40(2) .
C174 C176 1.44(2) .
C177 C221 1.34(2) .
C178 C190 1.36(2) .
C178 C229 1.40(2) .
C179 C194 1.45(3) .
C179 O15 1.479(18) .
C180 C199 1.50(2) .
C181 C235 1.35(2) .
C183 N1 1.339(17) .
C183 C184 1.35(2) .
C185 N1 1.460(19) .
C185 N2 1.477(18) .
C186 C218 1.39(2) .
C187 C220 1.37(2) .
C187 C213 1.41(2) .
C187 C190 1.53(2) .
C189 C222 1.36(2) .
C189 C225 1.37(2) .
C190 C198 1.36(2) .
C191 C227 1.30(2) .
C191 C202 1.43(2) .
C192 C210 1.33(2) .
C193 C222 1.43(2) .
C194 O16 1.43(3) .
C195 C205 1.28(2) .
C195 C216 1.44(2) .
C196 C202 1.38(3) .
C196 C211 1.39(3) .
C197 C230 1.32(2) .
C198 C204 1.47(2) .
C198 C230 1.46(2) .
C200 O10 1.40(2) .
C201 C207 1.33(2) .
C203 C204 1.46(2) .
C206 C234 1.47(3) .
C206 O12 1.50(2) .
C207 C221 1.45(2) .
C208 O13 1.377(18) .
C208 C232 1.40(3) .
C211 N3 1.39(2) .
C212 C225 1.44(2) .
C213 C223 1.42(3) .
C214 N4 1.48(2) .
C214 N3 1.52(2) .
C215 O16 1.40(3) .
C217 C226 1.37(2) .
C218 C235 1.45(2) .
C220 N4 1.404(19) .
C224 C226 1.33(3) .
C224 C229 1.36(3) .
C227 N3 1.382(19) .
C232 O14 1.47(3) .
C234 O11 1.41(2) .
C236 O14 1.34(3) .
C237 O12 1.30(2) .
C238 O10 1.31(3) .
C333 C334 1.502(9) .
C334 O334 1.205(10) .
C334 C335 1.502(9) .
C336 C337 1.502(9) .
C337 O337 1.203(11) .
C337 C338 1.504(9) .
C339 C340 1.504(10) .
C340 O340 1.200(11) .
C340 C341 1.505(10) .
C342 C343 1.503(9) .
C343 O343 1.201(11) .
C343 C344 1.499(9) .
C345 C346 1.502(9) .
C346 O346 1.204(11) .
C346 C347 1.502(9) .
C348 C349 1.503(9) .
C349 O349 1.203(11) .
C349 C350 1.500(9) .
C351 C352 1.509(9) .
C352 O352 1.187(11) .
C352 C353 1.509(9) .
I1 I3 2.8902(15) .
I1 I6 2.9595(15) .
I2 I5 2.8575(16) .
I2 I12 2.9903(16) .
I6 I6D 2.718(19) .
I7 I9 2.903(2) .
I7 I8 3.096(2) .
I4B I8T 2.763(17) .
I4B I5B 3.079(7) .
I5B I5B 2.930(10) 2_765
I6C I6E 1.24(2) .
I6C I6D 1.25(2) .
I6D I6E 1.66(3) .
