#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/30/7103017.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_7103017
loop_
_publ_author_name
'Dalgarno, Scott J'
'Power, Nicholas P'
'Warren, John E'
'Atwood, Jerry L'
_publ_section_title
;
 Rapid formation of metal-organic nano-capsules gives new insight into
 the self-assembly process.
;
_journal_issue                   13
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1539
_journal_page_last               1541
_journal_paper_doi               10.1039/b719769a
_journal_year                    2008
_chemical_formula_sum            'C91 H151.5 O18.75'
_chemical_formula_weight         1545.62
_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                93.394(6)
_cell_angle_beta                 95.176(6)
_cell_angle_gamma                108.457(5)
_cell_formula_units_Z            2
_cell_length_a                   11.758(4)
_cell_length_b                   13.555(4)
_cell_length_c                   30.524(10)
_cell_measurement_temperature    173(2)
_cell_volume                     4576(3)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics
;
XSeed (Barbour, 2001)
;
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_sigmaI/netI    0.1024
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            30900
_diffrn_reflns_theta_full        27.17
_diffrn_reflns_theta_max         27.17
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.9856
_exptl_absorpt_correction_T_min  0.9774
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1695
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.276
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1020
_refine_ls_number_reflns         19175
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1556
_refine_ls_R_factor_gt           0.0846
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1326P)²+1.0739P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2215
_refine_ls_wR_factor_ref         0.2619
_reflns_number_gt                10404
_reflns_number_total             19175
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b719769a.txt
_cod_data_source_block           C13EtOAc
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C91 H151.50 O18.75'
_cod_database_code               7103017
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
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.6992(2) 0.80379(17) 0.36560(8) 0.0298(6) Uani 1 1 d . . .
H300 H -0.7184 0.8489 0.3806 0.036 Uiso 1 1 calc R . .
O2 O -0.6058(2) 1.01393(18) 0.37566(8) 0.0355(6) Uani 1 1 d . . .
H301 H -0.5621 1.0768 0.3804 0.043 Uiso 1 1 calc R . .
O3 O -0.4152(2) 1.11856(17) 0.33348(8) 0.0314(6) Uani 1 1 d . . .
H302 H -0.3411 1.1409 0.3309 0.038 Uiso 1 1 calc R . .
O4 O -0.1692(2) 1.19497(17) 0.32616(8) 0.0290(6) Uani 1 1 d . . .
H303 H -0.1257 1.2450 0.3440 0.035 Uiso 1 1 calc R . .
O5 O 0.0329(2) 1.21498(18) 0.38092(8) 0.0369(6) Uani 1 1 d . . .
H304 H 0.1032 1.2191 0.3911 0.044 Uiso 1 1 calc R . .
O6 O 0.1357(2) 1.06285(17) 0.38292(8) 0.0325(6) Uani 1 1 d . . .
H305 H 0.1385 1.0083 0.3940 0.039 Uiso 1 1 calc R . .
O7 O 0.15203(19) 0.87524(16) 0.41175(7) 0.0249(5) Uani 1 1 d . . .
H306 H 0.1604 0.8895 0.4393 0.030 Uiso 1 1 calc R . .
O8 O 0.0761(2) 0.72599(18) 0.46849(7) 0.0304(6) Uani 1 1 d . . .
H307 H 0.0435 0.6763 0.4832 0.036 Uiso 1 1 calc R . .
O9 O -0.1279(2) 0.56101(17) 0.44790(7) 0.0297(6) Uani 1 1 d . . .
H308 H -0.2029 0.5311 0.4450 0.036 Uiso 1 1 calc R . .
O10 O -0.3816(2) 0.49131(18) 0.44205(7) 0.0299(6) Uani 1 1 d . . .
H309 H -0.4189 0.4848 0.4645 0.036 Uiso 1 1 calc R . .
O11 O -0.5781(2) 0.54095(18) 0.45974(7) 0.0305(6) Uani 1 1 d . . .
H310 H -0.6396 0.5590 0.4618 0.037 Uiso 1 1 calc R . .
O12 O -0.6961(2) 0.62758(18) 0.39917(8) 0.0307(6) Uani 1 1 d . . .
H311 H -0.6937 0.6872 0.3922 0.037 Uiso 1 1 calc R . .
O13 O -0.0713(2) 0.38332(17) 0.38622(7) 0.0258(5) Uani 1 1 d . . .
O14 O -0.0090(2) 0.38208(18) 0.45786(8) 0.0315(6) Uani 1 1 d . . .
O15 O -0.5600(4) 0.2189(4) 0.4079(2) 0.0591(13) Uani 0.70 1 d P A 2
O16 O -0.7106(6) 0.2776(4) 0.42398(19) 0.0381(12) Uani 0.70 1 d P A 2
O17 O -0.5822(11) 0.2426(9) 0.4287(4) 0.053(3) Uiso 0.30 1 d P B 1
O18 O -0.7538(12) 0.2796(12) 0.4299(5) 0.047(5) Uiso 0.30 1 d P B 1
O19 O 0.2124(2) 0.55979(19) 0.48124(8) 0.0319(6) Uani 1 1 d . . .
C1 C -0.5579(3) 0.7925(2) 0.31584(11) 0.0221(7) Uani 1 1 d . . .
C2 C -0.6030(3) 0.8532(3) 0.34273(11) 0.0226(7) Uani 1 1 d . . .
C3 C -0.5541(3) 0.9614(3) 0.34814(11) 0.0245(7) Uani 1 1 d . . .
C4 C -0.4567(3) 1.0110(2) 0.32565(11) 0.0242(7) Uani 1 1 d . . .
C5 C -0.4087(3) 0.9538(2) 0.29741(10) 0.0213(7) Uani 1 1 d . . .
C6 C -0.4604(3) 0.8448(2) 0.29360(11) 0.0223(7) Uani 1 1 d . . .
H6 H -0.4277 0.8045 0.2751 0.027 Uiso 1 1 calc R . .
C7 C -0.3022(3) 1.0077(3) 0.27228(10) 0.0231(7) Uani 1 1 d . . .
H7 H -0.3053 1.0793 0.2676 0.028 Uiso 1 1 calc R . .
C8 C -0.1827(3) 1.0207(2) 0.30050(10) 0.0209(7) Uani 1 1 d . . .
C9 C -0.1225(3) 1.1130(2) 0.32706(10) 0.0218(7) Uani 1 1 d . . .
C10 C -0.0193(3) 1.1226(2) 0.35498(11) 0.0254(8) Uani 1 1 d . . .
C11 C 0.0304(3) 1.0412(2) 0.35546(11) 0.0239(7) Uani 1 1 d . . .
C12 C -0.0249(3) 0.9488(2) 0.32761(10) 0.0214(7) Uani 1 1 d . . .
C13 C -0.1316(3) 0.9407(2) 0.30177(10) 0.0217(7) Uani 1 1 d . . .
H13 H -0.1721 0.8772 0.2840 0.026 Uiso 1 1 calc R . .
C14 C 0.0330(3) 0.8627(2) 0.32485(10) 0.0219(7) Uani 1 1 d . . .
H14 H 0.1214 0.8968 0.3341 0.026 Uiso 1 1 calc R . .
C15 C -0.0129(3) 0.7818(2) 0.35725(10) 0.0197(7) Uani 1 1 d . . .
C16 C 0.0477(3) 0.7904(2) 0.39942(11) 0.0212(7) Uani 1 1 d . . .
C17 C 0.0079(3) 0.7151(2) 0.42854(10) 0.0227(7) Uani 1 1 d . . .
C18 C -0.0985(3) 0.6312(2) 0.41645(11) 0.0218(7) Uani 1 1 d . . .
C19 C -0.1625(3) 0.6193(2) 0.37477(11) 0.0209(7) Uani 1 1 d . . .
C20 C -0.1181(3) 0.6962(2) 0.34637(11) 0.0222(7) Uani 1 1 d . . .
H20 H -0.1618 0.6900 0.3181 0.027 Uiso 1 1 calc R . .
C21 C -0.2764(3) 0.5260(2) 0.36145(10) 0.0220(7) Uani 1 1 d . . .
H21 H -0.2717 0.4708 0.3812 0.026 Uiso 1 1 calc R . .
C22 C -0.3895(3) 0.5528(2) 0.37017(10) 0.0214(7) Uani 1 1 d . . .
C23 C -0.4375(3) 0.5355(2) 0.41036(10) 0.0225(7) Uani 1 1 d . . .
C24 C -0.5388(3) 0.5613(2) 0.41906(11) 0.0240(7) Uani 1 1 d . . .
C25 C -0.5954(3) 0.6064(2) 0.38745(11) 0.0231(7) Uani 1 1 d . . .
C26 C -0.5504(3) 0.6245(2) 0.34670(10) 0.0206(7) Uani 1 1 d . . .
C27 C -0.4482(3) 0.5986(2) 0.33941(10) 0.0219(7) Uani 1 1 d . . .
H27 H -0.4161 0.6127 0.3121 0.026 Uiso 1 1 calc R . .
C28 C -0.6123(3) 0.6730(2) 0.31112(10) 0.0228(7) Uani 1 1 d . . .
H28 H -0.6984 0.6561 0.3170 0.027 Uiso 1 1 calc R . .
C29 C -0.3119(3) 0.9503(3) 0.22670(11) 0.0266(8) Uani 1 1 d . . .
H29A H -0.3959 0.9324 0.2126 0.032 Uiso 1 1 calc R . .
H29B H -0.2954 0.8840 0.2307 0.032 Uiso 1 1 calc R . .
C30 C -0.2265(3) 1.0114(3) 0.19531(12) 0.0329(9) Uani 1 1 d . . .
H30A H -0.2517 1.0714 0.1867 0.040 Uiso 1 1 calc R . .
H30B H -0.1436 1.0393 0.2108 0.040 Uiso 1 1 calc R . .
C31 C -0.2268(4) 0.9432(3) 0.15424(12) 0.0351(9) Uani 1 1 d . . .
H31A H -0.3089 0.8924 0.1467 0.042 Uiso 1 1 calc R . .
H31B H -0.1714 0.9030 0.1612 0.042 Uiso 1 1 calc R . .
C32 C -0.1901(3) 1.0003(3) 0.11373(12) 0.0330(8) Uani 1 1 d . . .
H32A H -0.2440 1.0419 0.1069 0.040 Uiso 1 1 calc R . .
H32B H -0.1068 1.0494 0.1206 0.040 Uiso 1 1 calc R . .
C33 C -0.1953(4) 0.9281(3) 0.07318(12) 0.0339(9) Uani 1 1 d . . .
H33A H -0.2742 0.8716 0.0693 0.041 Uiso 1 1 calc R . .
H33B H -0.1315 0.8955 0.0781 0.041 Uiso 1 1 calc R . .
C34 C -0.1793(3) 0.9830(3) 0.03097(12) 0.0332(9) Uani 1 1 d . . .
H34A H -0.1002 1.0392 0.0348 0.040 Uiso 1 1 calc R . .
H34B H -0.2428 1.0160 0.0262 0.040 Uiso 1 1 calc R . .
C35 C -0.1854(4) 0.9104(3) -0.01005(12) 0.0349(9) Uani 1 1 d . . .
H35A H -0.1203 0.8789 -0.0056 0.042 Uiso 1 1 calc R . .
H35B H -0.2635 0.8530 -0.0134 0.042 Uiso 1 1 calc R . .
C36 C -0.1728(4) 0.9648(3) -0.05252(12) 0.0348(9) Uani 1 1 d . . .
H36A H -0.2385 0.9955 -0.0573 0.042 Uiso 1 1 calc R . .
H36B H -0.0951 1.0228 -0.0491 0.042 Uiso 1 1 calc R . .
C37 C -0.1773(4) 0.8922(3) -0.09288(12) 0.0344(9) Uani 1 1 d . . .
H37A H -0.1120 0.8612 -0.0879 0.041 Uiso 1 1 calc R . .
H37B H -0.2551 0.8345 -0.0962 0.041 Uiso 1 1 calc R . .
C38 C -0.1643(4) 0.9446(3) -0.13543(12) 0.0367(9) Uani 1 1 d . . .
H38A H -0.0877 1.0037 -0.1319 0.044 Uiso 1 1 calc R . .
H38B H -0.2312 0.9734 -0.1411 0.044 Uiso 1 1 calc R . .
C39 C -0.1650(4) 0.8715(3) -0.17521(12) 0.0389(9) Uani 1 1 d . . .
H39A H -0.1000 0.8406 -0.1689 0.047 Uiso 1 1 calc R . .
H39B H -0.2427 0.8136 -0.1791 0.047 Uiso 1 1 calc R . .
C40 C -0.1481(5) 0.9211(4) -0.21811(14) 0.0613(14) Uani 1 1 d . . .
H40A H -0.2160 0.9475 -0.2259 0.074 Uiso 1 1 calc R . .
H40B H -0.0727 0.9815 -0.2141 0.074 Uiso 1 1 calc R . .
C41 C -0.1418(6) 0.8464(5) -0.25543(18) 0.102(2) Uani 1 1 d . . .
H41A H -0.0677 0.8283 -0.2500 0.154 Uiso 1 1 calc R . .
H41B H -0.1417 0.8792 -0.2832 0.154 Uiso 1 1 calc R . .
H41C H -0.2119 0.7828 -0.2574 0.154 Uiso 1 1 calc R . .
C42 C 0.0200(3) 0.8142(3) 0.27694(11) 0.0251(7) Uani 1 1 d . . .
H42A H -0.0651 0.7703 0.2685 0.030 Uiso 1 1 calc R . .
H42B H 0.0387 0.8711 0.2572 0.030 Uiso 1 1 calc R . .
C43 C 0.1009(3) 0.7478(3) 0.26951(12) 0.0325(8) Uani 1 1 d . . .
H43A H 0.0949 0.7002 0.2932 0.039 Uiso 1 1 calc R . .
H43B H 0.1857 0.7942 0.2717 0.039 Uiso 1 1 calc R . .
C44 C 0.0690(4) 0.6829(3) 0.22487(12) 0.0342(9) Uani 1 1 d . . .
H44A H -0.0139 0.6333 0.2238 0.041 Uiso 1 1 calc R . .
H44B H 0.1242 0.6412 0.2229 0.041 Uiso 1 1 calc R . .
C45 C 0.0754(4) 0.7450(3) 0.18421(12) 0.0351(9) Uani 1 1 d . . .
H45A H 0.0120 0.7787 0.1834 0.042 Uiso 1 1 calc R . .
H45B H 0.1546 0.8009 0.1868 0.042 Uiso 1 1 calc R . .
C46 C 0.0590(4) 0.6766(3) 0.14123(12) 0.0379(9) Uani 1 1 d . . .
H46A H 0.1242 0.6449 0.1420 0.046 Uiso 1 1 calc R . .
H46B H -0.0186 0.6190 0.1396 0.046 Uiso 1 1 calc R . .
C47 C 0.0597(4) 0.7326(3) 0.09956(12) 0.0364(9) Uani 1 1 d . . .
H47A H 0.1347 0.7932 0.1019 0.044 Uiso 1 1 calc R . .
H47B H -0.0093 0.7598 0.0974 0.044 Uiso 1 1 calc R . .
C48 C 0.0519(4) 0.6634(3) 0.05743(12) 0.0363(9) Uani 1 1 d . . .
H48A H 0.1175 0.6323 0.0606 0.044 Uiso 1 1 calc R . .
H48B H -0.0257 0.6055 0.0543 0.044 Uiso 1 1 calc R . .
C49 C 0.0608(4) 0.7187(3) 0.01531(12) 0.0357(9) Uani 1 1 d . . .
H49A H -0.0067 0.7476 0.0114 0.043 Uiso 1 1 calc R . .
H49B H 0.1370 0.7782 0.0188 0.043 Uiso 1 1 calc R . .
C50 C 0.0572(4) 0.6496(3) -0.02602(12) 0.0352(9) Uani 1 1 d . . .
H50A H -0.0199 0.5910 -0.0299 0.042 Uiso 1 1 calc R . .
H50B H 0.1235 0.6195 -0.0219 0.042 Uiso 1 1 calc R . .
C51 C 0.0689(4) 0.7056(3) -0.06796(12) 0.0405(10) Uani 1 1 d . . .
H51A H 0.1463 0.7639 -0.0640 0.049 Uiso 1 1 calc R . .
H51B H 0.0031 0.7365 -0.0718 0.049 Uiso 1 1 calc R . .
C52 C 0.0644(4) 0.6377(3) -0.11023(12) 0.0375(9) Uani 1 1 d . . .
H52A H 0.1285 0.6051 -0.1062 0.045 Uiso 1 1 calc R . .
H52B H -0.0141 0.5808 -0.1148 0.045 Uiso 1 1 calc R . .
C53 C 0.0798(5) 0.6947(4) -0.15091(14) 0.0559(12) Uani 1 1 d . . .
H53A H 0.1592 0.7505 -0.1466 0.067 Uiso 1 1 calc R . .
H53B H 0.0170 0.7288 -0.1544 0.067 Uiso 1 1 calc R . .
C54 C 0.0724(5) 0.6273(4) -0.19335(14) 0.0593(13) Uani 1 1 d . . .
H54A H 0.1357 0.5946 -0.1907 0.089 Uiso 1 1 calc R . .
H54B H 0.0834 0.6709 -0.2181 0.089 Uiso 1 1 calc R . .
H54C H -0.0068 0.5729 -0.1986 0.089 Uiso 1 1 calc R . .
C55 C -0.6140(3) 0.6256(3) 0.26425(11) 0.0254(8) Uani 1 1 d . . .
H55A H -0.5303 0.6323 0.2587 0.030 Uiso 1 1 calc R . .
H55B H -0.6451 0.6657 0.2429 0.030 Uiso 1 1 calc R . .
C56 C -0.6921(3) 0.5097(3) 0.25609(12) 0.0317(8) Uani 1 1 d . . .
H56A H -0.6756 0.4732 0.2818 0.038 Uiso 1 1 calc R . .
H56B H -0.7782 0.5048 0.2538 0.038 Uiso 1 1 calc R . .
C57 C -0.6697(4) 0.4544(3) 0.21455(12) 0.0363(9) Uani 1 1 d . . .
H57A H -0.7224 0.3806 0.2120 0.044 Uiso 1 1 calc R . .
H57B H -0.5851 0.4547 0.2181 0.044 Uiso 1 1 calc R . .
C58 C -0.6918(4) 0.5009(3) 0.17138(12) 0.0348(9) Uani 1 1 d . . .
H58A H -0.7718 0.5110 0.1697 0.042 Uiso 1 1 calc R . .
H58B H -0.6300 0.5704 0.1715 0.042 Uiso 1 1 calc R . .
C59 C -0.6872(4) 0.4321(3) 0.13045(12) 0.0391(10) Uani 1 1 d . . .
H59A H -0.6118 0.4142 0.1342 0.047 Uiso 1 1 calc R . .
H59B H -0.7557 0.3661 0.1284 0.047 Uiso 1 1 calc R . .
C60 C -0.6926(4) 0.4819(3) 0.08747(12) 0.0363(9) Uani 1 1 d . . .
H60A H -0.7662 0.5028 0.0844 0.044 Uiso 1 1 calc R . .
H60B H -0.6220 0.5462 0.0889 0.044 Uiso 1 1 calc R . .
C61 C -0.6937(4) 0.4119(3) 0.04681(12) 0.0381(9) Uani 1 1 d . . .
H61A H -0.7670 0.3496 0.0444 0.046 Uiso 1 1 calc R . .
H61B H -0.6228 0.3874 0.0507 0.046 Uiso 1 1 calc R . .
C62 C -0.6915(4) 0.4639(3) 0.00362(12) 0.0380(9) Uani 1 1 d . . .
H62A H -0.7624 0.4884 -0.0003 0.046 Uiso 1 1 calc R . .
H62B H -0.6182 0.5260 0.0060 0.046 Uiso 1 1 calc R . .
C63 C -0.6929(4) 0.3936(3) -0.03705(12) 0.0375(9) Uani 1 1 d . . .
H63A H -0.6228 0.3682 -0.0329 0.045 Uiso 1 1 calc R . .
H63B H -0.7669 0.3320 -0.0397 0.045 Uiso 1 1 calc R . .
C64 C -0.6888(4) 0.4451(3) -0.07969(13) 0.0412(10) Uani 1 1 d . . .
H64A H -0.6145 0.5064 -0.0772 0.049 Uiso 1 1 calc R . .
H64B H -0.7586 0.4710 -0.0838 0.049 Uiso 1 1 calc R . .
C65 C -0.6911(4) 0.3736(3) -0.12050(12) 0.0379(9) Uani 1 1 d . . .
H65A H -0.6223 0.3466 -0.1160 0.045 Uiso 1 1 calc R . .
H65B H -0.7662 0.3130 -0.1232 0.045 Uiso 1 1 calc R . .
C66 C -0.6847(4) 0.4236(3) -0.16321(13) 0.0492(11) Uani 1 1 d . . .
H66A H -0.6092 0.4837 -0.1609 0.059 Uiso 1 1 calc R . .
H66B H -0.7532 0.4508 -0.1679 0.059 Uiso 1 1 calc R . .
C67 C -0.6881(4) 0.3496(4) -0.20274(14) 0.0568(12) Uani 1 1 d . . .
H67A H -0.6185 0.3245 -0.1989 0.085 Uiso 1 1 calc R . .
H67B H -0.6851 0.3861 -0.2296 0.085 Uiso 1 1 calc R . .
H67C H -0.7628 0.2900 -0.2054 0.085 Uiso 1 1 calc R . .
C68 C -0.2796(3) 0.4796(3) 0.31373(11) 0.0264(8) Uani 1 1 d . . .
H68A H -0.2819 0.5333 0.2933 0.032 Uiso 1 1 calc R . .
H68B H -0.2040 0.4634 0.3111 0.032 Uiso 1 1 calc R . .
C69 C -0.3870(3) 0.3805(3) 0.29887(12) 0.0303(8) Uani 1 1 d . . .
H69A H -0.3921 0.3303 0.3215 0.036 Uiso 1 1 calc R . .
H69B H -0.4623 0.3988 0.2970 0.036 Uiso 1 1 calc R . .
C70 C -0.3778(3) 0.3281(3) 0.25432(13) 0.0359(9) Uani 1 1 d . . .
H70A H -0.3651 0.3802 0.2323 0.043 Uiso 1 1 calc R . .
H70B H -0.3066 0.3039 0.2570 0.043 Uiso 1 1 calc R . .
C71 C -0.4887(4) 0.2362(3) 0.23774(13) 0.0409(10) Uani 1 1 d . . .
H71A H -0.5580 0.2621 0.2321 0.049 Uiso 1 1 calc R . .
H71B H -0.5066 0.1883 0.2613 0.049 Uiso 1 1 calc R . .
C72 C -0.4780(4) 0.1739(3) 0.19549(14) 0.0487(11) Uani 1 1 d . . .
H72A H -0.4076 0.1492 0.2009 0.058 Uiso 1 1 calc R . .
H72B H -0.5509 0.1114 0.1893 0.058 Uiso 1 1 calc R . .
C73 C -0.4638(4) 0.2341(3) 0.15464(13) 0.0441(10) Uani 1 1 d . . .
H73A H -0.3873 0.2932 0.1597 0.053 Uiso 1 1 calc R . .
H73B H -0.5307 0.2634 0.1503 0.053 Uiso 1 1 calc R . .
C74 C -0.4635(4) 0.1671(3) 0.11260(13) 0.0467(11) Uani 1 1 d . . .
H74A H -0.3976 0.1367 0.1173 0.056 Uiso 1 1 calc R . .
H74B H -0.5406 0.1085 0.1075 0.056 Uiso 1 1 calc R . .
C75 C -0.4477(4) 0.2253(3) 0.07140(14) 0.0448(10) Uani 1 1 d . . .
H75A H -0.3700 0.2832 0.0762 0.054 Uiso 1 1 calc R . .
H75B H -0.5130 0.2564 0.0669 0.054 Uiso 1 1 calc R . .
C76 C -0.4492(4) 0.1567(3) 0.02932(14) 0.0452(10) Uani 1 1 d . . .
H76A H -0.3839 0.1256 0.0339 0.054 Uiso 1 1 calc R . .
H76B H -0.5268 0.0987 0.0246 0.054 Uiso 1 1 calc R . .
C77 C -0.4334(4) 0.2139(3) -0.01205(14) 0.0449(10) Uani 1 1 d . . .
H77A H -0.4999 0.2435 -0.0170 0.054 Uiso 1 1 calc R . .
H77B H -0.3568 0.2730 -0.0070 0.054 Uiso 1 1 calc R . .
C78 C -0.4319(4) 0.1476(3) -0.05321(14) 0.0438(10) Uani 1 1 d . . .
H78A H -0.5088 0.0890 -0.0584 0.053 Uiso 1 1 calc R . .
H78B H -0.3660 0.1174 -0.0481 0.053 Uiso 1 1 calc R . .
C79 C -0.4148(4) 0.2049(3) -0.09461(15) 0.0492(11) Uani 1 1 d . . .
H79A H -0.4820 0.2334 -0.1003 0.059 Uiso 1 1 calc R . .
H79B H -0.3389 0.2646 -0.0893 0.059 Uiso 1 1 calc R . .
C80 C -0.4102(4) 0.1378(4) -0.13528(15) 0.0573(12) Uani 1 1 d . . .
H80A H -0.3438 0.1093 -0.1300 0.086 Uiso 1 1 calc R . .
H80B H -0.3972 0.1803 -0.1604 0.086 Uiso 1 1 calc R . .
H80C H -0.4866 0.0804 -0.1418 0.086 Uiso 1 1 calc R . .
C81 C 0.0601(4) 0.4538(4) 0.33212(13) 0.0471(11) Uani 1 1 d . . .
H81A H 0.0425 0.3823 0.3188 0.071 Uiso 1 1 calc R . .
H81B H 0.1422 0.4956 0.3275 0.071 Uiso 1 1 calc R . .
H81C H 0.0023 0.4845 0.3183 0.071 Uiso 1 1 calc R . .
C82 C 0.0497(3) 0.4524(3) 0.38047(11) 0.0280(8) Uani 1 1 d . . .
H82A H 0.1118 0.4265 0.3951 0.034 Uiso 1 1 calc R . .
H82B H 0.0620 0.5239 0.3939 0.034 Uiso 1 1 calc R . .
C83 C -0.0880(3) 0.3543(3) 0.42723(11) 0.0245(7) Uani 1 1 d . . .
C84 C -0.2136(3) 0.2832(3) 0.42973(13) 0.0378(9) Uani 1 1 d . . .
H84A H -0.2129 0.2113 0.4310 0.057 Uiso 1 1 calc R . .
H84B H -0.2661 0.2871 0.4035 0.057 Uiso 1 1 calc R . .
H84C H -0.2438 0.3047 0.4563 0.057 Uiso 1 1 calc R . .
C85 C -0.6662(10) 0.2953(9) 0.3555(4) 0.064(3) Uani 0.70 1 d P A 2
H85A H -0.6172 0.3688 0.3556 0.096 Uiso 0.70 1 calc PR A 2
H85B H -0.7520 0.2892 0.3522 0.096 Uiso 0.70 1 calc PR A 2
H85C H -0.6496 0.2543 0.3308 0.096 Uiso 0.70 1 calc PR A 2
C86 C -0.6367(7) 0.2563(5) 0.3968(3) 0.047(2) Uani 0.70 1 d P A 2
C87 C -0.6959(6) 0.2490(5) 0.46915(19) 0.0462(15) Uani 0.70 1 d P A 2
H87A H -0.6160 0.2915 0.4845 0.055 Uiso 0.70 1 calc PR A 2
H87B H -0.7027 0.1743 0.4689 0.055 Uiso 0.70 1 calc PR A 2
C88 C -0.7938(8) 0.2697(7) 0.4915(2) 0.081(3) Uani 0.70 1 d P A 2
H88A H -0.7876 0.3433 0.4904 0.121 Uiso 0.70 1 calc PR A 2
H88B H -0.7863 0.2542 0.5224 0.121 Uiso 0.70 1 calc PR A 2
H88C H -0.8721 0.2254 0.4765 0.121 Uiso 0.70 1 calc PR A 2
C89 C -0.4653(18) 0.1932(16) 0.4925(7) 0.088(6) Uiso 0.30 1 d P B 1
H89A H -0.4684 0.1249 0.4789 0.132 Uiso 0.30 1 calc PR B 1
H89B H -0.4583 0.1926 0.5247 0.132 Uiso 0.30 1 calc PR B 1
H89C H -0.3952 0.2473 0.4841 0.132 Uiso 0.30 1 calc PR B 1
C90 C -0.5925(15) 0.2183(13) 0.4748(5) 0.062(4) Uiso 0.30 1 d P B 1
H90A H -0.6644 0.1568 0.4766 0.074 Uiso 0.30 1 calc PR B 1
H90B H -0.5998 0.2784 0.4931 0.074 Uiso 0.30 1 calc PR B 1
C91 C -0.673(3) 0.271(2) 0.4098(9) 0.048(7) Uiso 0.30 1 d P B 1
C92 C -0.648(3) 0.271(2) 0.3529(10) 0.055(9) Uiso 0.30 1 d P B 1
H92A H -0.7249 0.2569 0.3344 0.083 Uiso 0.30 1 calc PR B 1
H92B H -0.6120 0.2171 0.3455 0.083 Uiso 0.30 1 calc PR B 1
H92C H -0.5929 0.3397 0.3477 0.083 Uiso 0.30 1 calc PR B 1
O200 O -0.0005(13) 1.0441(10) 0.5030(5) 0.073(4) Uiso 0.25 1 d P . 2
C201 C -0.1248(10) 1.0283(9) 0.4824(4) 0.071(3) Uiso 0.50 1 d P C 2
O202 O -0.1464(7) 0.9830(6) 0.4405(3) 0.080(2) Uiso 0.50 1 d P C 2
C203 C -0.3107(8) 0.8562(7) 0.4153(3) 0.049(2) Uiso 0.50 1 d P D 6
C204 C -0.2651(5) 0.9703(4) 0.41750(19) 0.0156(12) Uiso 0.50 1 d P D 6
O205 O -0.3523(6) 1.0158(5) 0.4391(2) 0.0673(18) Uiso 0.50 1 d P D 6
C206 C -0.3271(9) 1.0528(7) 0.4838(3) 0.053(2) Uiso 0.50 1 d P D 6
C207 C -0.2049(8) 1.0369(6) 0.5017(3) 0.0240(19) Uiso 0.50 1 d P C 2
O208 O -0.2414(6) 1.0469(5) 0.5044(2) 0.0424(19) Uiso 0.50 1 d P D 6
C209 C -0.4177(12) 1.1015(11) 0.5006(5) 0.098(4) Uiso 0.50 1 d P D 6
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
_geom_angle_publ_flag
C83 O13 C82 116.1(2) . . ?
C86 O16 C87 115.8(6) . . ?
C91 O17 C90 114.6(16) . . ?
C2 C1 C6 117.1(3) . . ?
C2 C1 C28 121.0(3) . . ?
C6 C1 C28 121.9(3) . . ?
C1 C2 C3 122.1(3) . . ?
C1 C2 O1 118.6(3) . . ?
C3 C2 O1 119.3(3) . . ?
O2 C3 C2 117.3(3) . . ?
O2 C3 C4 123.4(3) . . ?
C2 C3 C4 119.3(3) . . ?
O3 C4 C3 114.5(3) . . ?
O3 C4 C5 124.4(3) . . ?
C3 C4 C5 121.1(3) . . ?
C4 C5 C6 117.2(3) . . ?
C4 C5 C7 121.5(3) . . ?
C6 C5 C7 121.3(3) . . ?
C1 C6 C5 123.1(3) . . ?
C29 C7 C8 112.6(3) . . ?
C29 C7 C5 111.6(3) . . ?
C8 C7 C5 110.0(3) . . ?
C9 C8 C13 117.3(3) . . ?
C9 C8 C7 120.6(3) . . ?
C13 C8 C7 122.1(3) . . ?
O4 C9 C10 120.0(3) . . ?
O4 C9 C8 119.1(3) . . ?
C10 C9 C8 120.9(3) . . ?
O5 C10 C9 117.4(3) . . ?
O5 C10 C11 122.1(3) . . ?
C9 C10 C11 120.5(3) . . ?
O6 C11 C10 114.5(3) . . ?
O6 C11 C12 125.4(3) . . ?
C10 C11 C12 120.0(3) . . ?
C13 C12 C11 117.3(3) . . ?
C13 C12 C14 121.7(3) . . ?
C11 C12 C14 120.9(3) . . ?
C12 C13 C8 123.8(3) . . ?
C15 C14 C12 111.8(3) . . ?
C15 C14 C42 113.1(3) . . ?
C12 C14 C42 111.3(3) . . ?
C16 C15 C20 116.8(3) . . ?
C16 C15 C14 121.3(3) . . ?
C20 C15 C14 121.8(3) . . ?
C17 C16 C15 121.4(3) . . ?
C17 C16 O7 120.0(3) . . ?
C15 C16 O7 118.7(3) . . ?
O8 C17 C16 117.9(3) . . ?
O8 C17 C18 122.3(3) . . ?
C16 C17 C18 119.8(3) . . ?
O9 C18 C19 124.5(3) . . ?
O9 C18 C17 114.4(3) . . ?
C19 C18 C17 121.0(3) . . ?
C18 C19 C20 117.1(3) . . ?
C18 C19 C21 120.6(3) . . ?
C20 C19 C21 122.3(3) . . ?
C19 C20 C15 123.8(3) . . ?
C19 C21 C22 111.3(3) . . ?
C19 C21 C68 111.3(3) . . ?
C22 C21 C68 114.0(3) . . ?
C23 C22 C27 116.7(3) . . ?
C23 C22 C21 120.9(3) . . ?
C27 C22 C21 122.4(3) . . ?
C24 C23 O10 119.8(3) . . ?
C24 C23 C22 121.5(3) . . ?
O10 C23 C22 118.7(3) . . ?
O11 C24 C23 116.6(3) . . ?
O11 C24 C25 123.1(3) . . ?
C23 C24 C25 120.2(3) . . ?
O12 C25 C24 115.5(3) . . ?
O12 C25 C26 124.5(3) . . ?
C24 C25 C26 119.9(3) . . ?
C27 C26 C25 118.1(3) . . ?
C27 C26 C28 121.1(3) . . ?
C25 C26 C28 120.8(3) . . ?
C26 C27 C22 123.5(3) . . ?
C55 C28 C1 112.4(3) . . ?
C55 C28 C26 112.9(3) . . ?
C1 C28 C26 111.1(2) . . ?
C7 C29 C30 115.0(3) . . ?
C31 C30 C29 111.5(3) . . ?
C30 C31 C32 115.8(3) . . ?
C33 C32 C31 113.6(3) . . ?
C32 C33 C34 113.6(3) . . ?
C33 C34 C35 113.8(3) . . ?
C36 C35 C34 113.7(3) . . ?
C37 C36 C35 113.2(3) . . ?
C38 C37 C36 114.2(3) . . ?
C37 C38 C39 113.4(3) . . ?
C40 C39 C38 115.3(3) . . ?
C41 C40 C39 112.6(4) . . ?
C43 C42 C14 114.3(3) . . ?
C42 C43 C44 113.4(3) . . ?
C43 C44 C45 115.7(3) . . ?
C46 C45 C44 112.4(3) . . ?
C47 C46 C45 115.0(3) . . ?
C46 C47 C48 113.5(3) . . ?
C49 C48 C47 115.0(3) . . ?
C50 C49 C48 114.3(3) . . ?
C49 C50 C51 114.2(3) . . ?
C50 C51 C52 115.4(3) . . ?
C53 C52 C51 114.7(3) . . ?
C52 C53 C54 115.1(4) . . ?
C28 C55 C56 113.2(3) . . ?
C57 C56 C55 113.6(3) . . ?
C56 C57 C58 115.6(3) . . ?
C59 C58 C57 112.8(3) . . ?
C60 C59 C58 114.2(3) . . ?
C61 C60 C59 114.1(3) . . ?
C60 C61 C62 114.4(3) . . ?
C63 C62 C61 114.3(3) . . ?
C64 C63 C62 114.5(3) . . ?
C63 C64 C65 114.1(3) . . ?
C66 C65 C64 115.1(3) . . ?
C65 C66 C67 113.2(4) . . ?
C69 C68 C21 114.6(3) . . ?
C70 C69 C68 113.2(3) . . ?
C71 C70 C69 113.2(3) . . ?
C70 C71 C72 114.9(4) . . ?
C73 C72 C71 114.9(3) . . ?
C72 C73 C74 113.3(3) . . ?
C75 C74 C73 114.6(3) . . ?
C74 C75 C76 114.0(3) . . ?
C77 C76 C75 114.5(3) . . ?
C78 C77 C76 114.7(3) . . ?
C77 C78 C79 114.9(3) . . ?
C80 C79 C78 114.1(4) . . ?
O13 C82 C81 108.1(3) . . ?
O14 C83 O13 122.9(3) . . ?
O14 C83 C84 124.9(3) . . ?
O13 C83 C84 112.2(3) . . ?
O15 C86 O16 123.7(8) . . ?
O15 C86 C85 131.5(10) . . ?
O16 C86 C85 104.6(8) . . ?
O16 C87 C88 106.1(5) . . ?
O17 C90 C89 106.1(13) . . ?
O18 C91 O17 122(3) . . ?
O18 C91 C92 135(3) . . ?
O17 C91 C92 103(2) . . ?
O200 O200 C201 98.6(16) 2_576 . ?
C207 C201 O202 120.9(10) . . ?
C207 C201 O200 124.9(12) . . ?
O202 C201 O200 113.1(11) . . ?
C203 C204 O205 109.8(6) . . ?
C206 O205 C204 119.4(6) . . ?
O208 C206 O205 119.9(9) . . ?
O208 C206 C209 126.0(10) . . ?
O205 C206 C209 114.1(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C2 1.391(4) . ?
O2 C3 1.370(4) . ?
O3 C4 1.382(4) . ?
O4 C9 1.387(4) . ?
O5 C10 1.371(4) . ?
O6 C11 1.370(4) . ?
O7 C16 1.393(4) . ?
O8 C17 1.371(4) . ?
O9 C18 1.381(4) . ?
O10 C23 1.389(4) . ?
O11 C24 1.377(4) . ?
O12 C25 1.376(4) . ?
O13 C83 1.347(4) . ?
O13 C82 1.467(4) . ?
O14 C83 1.208(4) . ?
O15 C86 1.200(9) . ?
O16 C86 1.338(10) . ?
O16 C87 1.464(8) . ?
O17 C91 1.34(4) . ?
O17 C90 1.471(19) . ?
O18 C91 1.21(3) . ?
C1 C2 1.381(5) . ?
C1 C6 1.400(4) . ?
C1 C28 1.534(4) . ?
C2 C3 1.389(5) . ?
C3 C4 1.394(5) . ?
C4 C5 1.396(5) . ?
C5 C6 1.401(4) . ?
C5 C7 1.533(4) . ?
C7 C29 1.530(5) . ?
C7 C8 1.534(4) . ?
C8 C9 1.393(4) . ?
C8 C13 1.397(4) . ?
C9 C10 1.384(5) . ?
C10 C11 1.404(5) . ?
C11 C12 1.404(4) . ?
C12 C13 1.390(4) . ?
C12 C14 1.528(4) . ?
C14 C15 1.523(4) . ?
C14 C42 1.542(4) . ?
C15 C16 1.394(4) . ?
C15 C20 1.399(4) . ?
C16 C17 1.390(4) . ?
C17 C18 1.400(4) . ?
C18 C19 1.392(4) . ?
C19 C20 1.399(4) . ?
C19 C21 1.525(4) . ?
C21 C22 1.527(5) . ?
C21 C68 1.544(5) . ?
C22 C23 1.398(5) . ?
C22 C27 1.402(4) . ?
C23 C24 1.386(5) . ?
C24 C25 1.400(4) . ?
C25 C26 1.400(5) . ?
C26 C27 1.386(5) . ?
C26 C28 1.545(4) . ?
C28 C55 1.530(5) . ?
C29 C30 1.534(5) . ?
C30 C31 1.512(5) . ?
C31 C32 1.520(5) . ?
C32 C33 1.515(5) . ?
C33 C34 1.522(5) . ?
C34 C35 1.528(5) . ?
C35 C36 1.525(5) . ?
C36 C37 1.517(5) . ?
C37 C38 1.513(5) . ?
C38 C39 1.519(5) . ?
C39 C40 1.508(6) . ?
C40 C41 1.502(7) . ?
C42 C43 1.525(5) . ?
C43 C44 1.526(5) . ?
C44 C45 1.535(5) . ?
C45 C46 1.522(5) . ?
C46 C47 1.519(5) . ?
C47 C48 1.524(5) . ?
C48 C49 1.521(5) . ?
C49 C50 1.515(5) . ?
C50 C51 1.522(5) . ?
C51 C52 1.527(5) . ?
C52 C53 1.496(5) . ?
C53 C54 1.520(6) . ?
C55 C56 1.540(5) . ?
C56 C57 1.520(5) . ?
C57 C58 1.531(5) . ?
C58 C59 1.530(5) . ?
C59 C60 1.516(5) . ?
C60 C61 1.514(5) . ?
C61 C62 1.530(5) . ?
C62 C63 1.515(5) . ?
C63 C64 1.511(5) . ?
C64 C65 1.526(5) . ?
C65 C66 1.502(5) . ?
C66 C67 1.513(6) . ?
C68 C69 1.534(5) . ?
C69 C70 1.525(5) . ?
C70 C71 1.511(5) . ?
C71 C72 1.536(6) . ?
C72 C73 1.523(6) . ?
C73 C74 1.529(5) . ?
C74 C75 1.518(6) . ?
C75 C76 1.536(6) . ?
C76 C77 1.516(6) . ?
C77 C78 1.506(6) . ?
C78 C79 1.517(6) . ?
C79 C80 1.510(6) . ?
C81 C82 1.492(5) . ?
C83 C84 1.497(5) . ?
C85 C86 1.451(15) . ?
C87 C88 1.481(9) . ?
C89 C90 1.69(3) . ?
C91 C92 1.79(4) . ?
O200 O200 1.20(3) 2_576 ?
O200 C201 1.482(18) . ?
C201 C207 1.188(13) . ?
C201 O202 1.352(12) . ?
C203 C204 1.462(10) . ?
C204 O205 1.530(9) . ?
O205 C206 1.397(11) . ?
C206 O208 1.167(10) . ?
C206 C209 1.529(16) . ?
