#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/47/7104784.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_7104784
loop_
_publ_author_name
'Atwood, Jerry L.'
'Barbour, Leonard J.'
'Heaven, Michael W.'
'Raston, Colin L.'
_publ_section_title
;
 Association and orientation of C70 on complexation with calix[5]arene
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   18
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2270
_journal_page_last               2271
_journal_paper_doi               10.1039/b306411p
_journal_year                    2003
_chemical_formula_sum            'C105 H30 O5'
_chemical_formula_weight         1371.29
_chemical_name_common            Calix[5]arene:C70
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 104.525(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.710(3)
_cell_length_b                   14.582(2)
_cell_length_c                   20.427(3)
_cell_measurement_temperature    120(2)
_cell_volume                     5683.3(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.912
_diffrn_measured_fraction_theta_max 0.912
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.68600
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            37334
_diffrn_reflns_theta_full        29.40
_diffrn_reflns_theta_max         29.40
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.9951
_exptl_absorpt_correction_T_min  0.9922
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.665
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.695
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     788
_refine_ls_number_reflns         15903
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.698
_refine_ls_R_factor_all          0.1840
_refine_ls_R_factor_gt           0.1492
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.002
_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          0.4027
_refine_ls_wR_factor_ref         0.4357
_reflns_number_gt                11230
_reflns_number_total             15903
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b306411p.txt
_cod_data_source_block           SSB0070.CIF
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7104784
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1A O 0.39684(13) 0.68210(17) 0.29991(12) 0.0256(5) Uani 1 1 d D . .
C1A C 0.36315(19) 0.6505(2) 0.34744(16) 0.0232(7) Uani 1 1 d . . .
C2A C 0.2984(2) 0.6875(2) 0.34958(16) 0.0244(7) Uani 1 1 d . . .
C3A C 0.2639(2) 0.6491(3) 0.39460(19) 0.0321(8) Uani 1 1 d . . .
H3A H 0.2187 0.6709 0.3954 0.038 Uiso 1 1 calc R . .
C4A C 0.2949(3) 0.5790(3) 0.4386(2) 0.0388(10) Uani 1 1 d . . .
H4A H 0.2700 0.5513 0.4676 0.047 Uiso 1 1 calc R . .
C5A C 0.3614(3) 0.5503(3) 0.43977(19) 0.0352(9) Uani 1 1 d . . .
H5A H 0.3832 0.5052 0.4718 0.042 Uiso 1 1 calc R . .
C6A C 0.3978(2) 0.5856(2) 0.39507(17) 0.0282(8) Uani 1 1 d . . .
C7A C 0.4730(2) 0.5581(3) 0.39957(18) 0.0311(8) Uani 1 1 d . . .
H7A1 H 0.4972 0.6112 0.3853 0.037 Uiso 1 1 calc R . .
H7A2 H 0.4963 0.5457 0.4476 0.037 Uiso 1 1 calc R . .
O1B O 0.49426(14) 0.57094(17) 0.26561(13) 0.0292(6) Uani 1 1 d D . .
C1B C 0.49741(17) 0.4850(2) 0.29559(18) 0.0248(7) Uani 1 1 d . . .
C2B C 0.48382(19) 0.4766(2) 0.35882(18) 0.0274(7) Uani 1 1 d . . .
C3B C 0.4838(2) 0.3884(3) 0.38562(18) 0.0295(8) Uani 1 1 d . . .
H3B H 0.4744 0.3807 0.4287 0.035 Uiso 1 1 calc R . .
C4B C 0.49725(19) 0.3120(3) 0.35062(19) 0.0283(7) Uani 1 1 d . . .
H4B H 0.4946 0.2523 0.3684 0.034 Uiso 1 1 calc R . .
C5B C 0.51442(18) 0.3231(3) 0.2901(2) 0.0291(8) Uani 1 1 d . . .
H5B H 0.5251 0.2706 0.2670 0.035 Uiso 1 1 calc R . .
C6B C 0.51653(17) 0.4103(3) 0.26152(19) 0.0259(7) Uani 1 1 d . . .
C7B C 0.54439(18) 0.4222(3) 0.19914(19) 0.0266(7) Uani 1 1 d . . .
H7B1 H 0.5652 0.4842 0.2010 0.032 Uiso 1 1 calc R . .
H7B2 H 0.5829 0.3776 0.2022 0.032 Uiso 1 1 calc R . .
O1C O 0.46396(13) 0.57095(17) 0.12624(13) 0.0264(5) Uani 1 1 d D . .
C1C C 0.45895(17) 0.4859(2) 0.09504(18) 0.0226(6) Uani 1 1 d . . .
C2C C 0.49364(17) 0.4110(2) 0.13065(18) 0.0223(6) Uani 1 1 d . . .
C3C C 0.48600(18) 0.3266(2) 0.0979(2) 0.0274(7) Uani 1 1 d . . .
H3C H 0.5086 0.2743 0.1213 0.033 Uiso 1 1 calc R . .
C4C C 0.44649(19) 0.3169(3) 0.0322(2) 0.0288(8) Uani 1 1 d . . .
H4C H 0.4399 0.2580 0.0116 0.035 Uiso 1 1 calc R . .
C5C C 0.41652(18) 0.3935(3) -0.00349(18) 0.0255(7) Uani 1 1 d . . .
H5C H 0.3916 0.3874 -0.0495 0.031 Uiso 1 1 calc R . .
C6C C 0.42238(17) 0.4793(2) 0.02701(17) 0.0221(6) Uani 1 1 d . . .
C7C C 0.39435(18) 0.5637(2) -0.01429(17) 0.0226(7) Uani 1 1 d . . .
H7C1 H 0.4257 0.6158 0.0036 0.027 Uiso 1 1 calc R . .
H7C2 H 0.3972 0.5530 -0.0614 0.027 Uiso 1 1 calc R . .
O1D O 0.35911(12) 0.69566(17) 0.07709(12) 0.0255(5) Uani 1 1 d D . .
C1D C 0.30566(16) 0.6602(2) 0.02647(15) 0.0181(6) Uani 1 1 d . . .
C2D C 0.32037(17) 0.5916(2) -0.01590(16) 0.0193(6) Uani 1 1 d . . .
C3D C 0.26450(18) 0.5534(2) -0.06328(16) 0.0216(6) Uani 1 1 d . . .
H3D H 0.2732 0.5049 -0.0911 0.026 Uiso 1 1 calc R . .
C4D C 0.19616(18) 0.5842(2) -0.07116(17) 0.0232(7) Uani 1 1 d . . .
H4D H 0.1584 0.5556 -0.1027 0.028 Uiso 1 1 calc R . .
C5D C 0.18421(17) 0.6569(2) -0.03236(16) 0.0222(6) Uani 1 1 d . . .
H5D H 0.1380 0.6804 -0.0391 0.027 Uiso 1 1 calc R . .
C6D C 0.23866(16) 0.6969(2) 0.01666(15) 0.0190(6) Uani 1 1 d . . .
C7D C 0.22512(17) 0.7813(2) 0.05409(16) 0.0206(6) Uani 1 1 d . . .
H7D1 H 0.1899 0.8195 0.0227 0.025 Uiso 1 1 calc R . .
H7D2 H 0.2691 0.8172 0.0672 0.025 Uiso 1 1 calc R . .
O1E O 0.31641(12) 0.76360(17) 0.18746(12) 0.0240(5) Uani 1 1 d D . .
C1E C 0.24528(16) 0.7598(2) 0.18106(16) 0.0190(6) Uani 1 1 d . . .
C2E C 0.19936(17) 0.7637(2) 0.11715(17) 0.0198(6) Uani 1 1 d . . .
C3E C 0.12758(18) 0.7562(2) 0.11200(19) 0.0246(7) Uani 1 1 d . . .
H3E H 0.0956 0.7561 0.0686 0.030 Uiso 1 1 calc R . .
C4E C 0.10209(19) 0.7488(2) 0.1694(2) 0.0273(7) Uani 1 1 d . . .
H4E H 0.0533 0.7422 0.1653 0.033 Uiso 1 1 calc R . .
C5E C 0.14865(19) 0.7512(2) 0.23229(19) 0.0257(7) Uani 1 1 d . . .
H5E H 0.1312 0.7480 0.2716 0.031 Uiso 1 1 calc R . .
C6E C 0.22024(18) 0.7581(2) 0.23956(17) 0.0210(6) Uani 1 1 d . . .
C7E C 0.26907(19) 0.7719(2) 0.30880(17) 0.0246(7) Uani 1 1 d . . .
H7E1 H 0.2438 0.8085 0.3360 0.029 Uiso 1 1 calc R . .
H7E2 H 0.3091 0.8094 0.3032 0.029 Uiso 1 1 calc R . .
C0F C 0.16652(5) 0.25500(6) 0.16367(4) 0(30) Uiso 0.00 1 d PG A 1
C1F C 0.15871(8) 0.50005(9) 0.26393(9) 0.086(3) Uani 1 1 d G A 1
C2F C 0.12723(8) 0.52911(7) 0.19597(10) 0.129(5) Uani 1 1 d G A 1
C3F C 0.18261(8) 0.53881(6) 0.15997(8) 0.085(3) Uani 1 1 d G A 1
C4F C 0.24823(7) 0.51551(6) 0.20458(7) 0.0695(18) Uani 1 1 d G A 1
C5F C 0.23483(8) 0.49387(8) 0.26982(7) 0.0643(16) Uani 1 1 d G A 1
C6F C 0.12618(9) 0.43789(11) 0.29530(9) 0.117(4) Uani 1 1 d G A 1
C7F C 0.06424(7) 0.49406(8) 0.16268(11) 0.147(6) Uani 1 1 d G A 1
C8F C 0.16958(9) 0.51087(7) 0.09042(8) 0.094(3) Uani 1 1 d G A 1
C9F C 0.29860(7) 0.46720(8) 0.18004(7) 0.0585(15) Uani 1 1 d G A 1
C10F C 0.26994(8) 0.42589(9) 0.30807(6) 0.0656(18) Uani 1 1 d G A 1
C11F C 0.16456(10) 0.36267(12) 0.33492(6) 0.137(5) Uani 1 1 d G A 1
C12F C 0.05760(8) 0.39908(12) 0.25848(10) 0.119(4) Uani 1 1 d G A 1
C13F C 0.02825(6) 0.42966(10) 0.19373(11) 0.082(2) Uani 1 1 d G A 1
C14F C 0.04745(7) 0.46202(8) 0.08729(10) 0.092(3) Uani 1 1 d G A 1
C15F C 0.10254(9) 0.47299(7) 0.05722(8) 0.176(8) Uani 1 1 d G A 1
C16F C 0.22296(9) 0.45979(9) 0.07026(7) 0.114(4) Uani 1 1 d G A 1
C17F C 0.28309(8) 0.44089(9) 0.11156(7) 0.082(3) Uani 1 1 d G A 1
C18F C 0.33711(5) 0.39399(9) 0.22187(8) 0.0686(18) Uani 1 1 d G A 1
C19F C 0.32400(6) 0.37383(9) 0.28141(7) 0.0607(16) Uani 1 1 d G A 1
C20F C 0.23540(10) 0.35575(11) 0.34117(5) 0.091(3) Uani 1 1 d G A 1
C21F C 0.12301(11) 0.28271(13) 0.32616(7) 0.121(4) Uani 1 1 d G A 1
C22F C 0.05687(9) 0.30594(13) 0.27882(9) 0.140(5) Uani 1 1 d G A 1
C23F C -0.00714(5) 0.36076(11) 0.14527(11) 0.099(3) Uani 1 1 d G A 1
C24F C 0.00649(6) 0.38284(9) 0.08115(10) 0.087(3) Uani 1 1 d G A 1
C25F C 0.11391(10) 0.40080(9) 0.01208(6) 0.132(5) Uani 1 1 d G A 1
C26F C 0.18790(10) 0.38775(10) 0.01905(5) 0.089(3) Uani 1 1 d G A 1
C27F C 0.31612(7) 0.34852(11) 0.11075(8) 0.123(5) Uani 1 1 d G A 1
C28F C 0.34731(5) 0.32197(10) 0.17664(9) 0.084(2) Uani 1 1 d G A 1
C29F C 0.32308(7) 0.28026(9) 0.30189(7) 0.081(3) Uani 1 1 d G A 1
C30F C 0.26815(10) 0.27026(10) 0.33909(5) 0.092(3) Uani 1 1 d G A 1
C31F C 0.15278(11) 0.19603(12) 0.32981(5) 0.141(6) Uani 1 1 d G A 1
C32F C 0.02072(8) 0.24168(12) 0.23496(9) 0.152(6) Uani 1 1 d G A 1
C33F C -0.01346(5) 0.26850(11) 0.16503(10) 0.097(3) Uani 1 1 d G A 1
C34F C 0.01170(6) 0.30981(9) 0.03648(8) 0.078(2) Uani 1 1 d G A 1
C35F C 0.06680(9) 0.32142(9) -0.00150(6) 0.103(4) Uani 1 1 d G A 1
C36F C 0.21785(10) 0.30763(11) 0.01353(6) 0.131(5) Uani 1 1 d G A 1
C37F C 0.28773(8) 0.28682(11) 0.06296(8) 0.114(3) Uani 1 1 d G A 1
C38F C 0.35145(5) 0.22748(10) 0.19643(10) 0.093(3) Uani 1 1 d G A 1
C39F C 0.33907(6) 0.20688(9) 0.26262(9) 0.097(3) Uani 1 1 d G A 1
C40F C 0.23118(11) 0.18820(10) 0.33714(5) 0.113(4) Uani 1 1 d G A 1
C41F C 0.10920(11) 0.12475(11) 0.29394(6) 0.148(6) Uani 1 1 d G A 1
C42F C 0.04369(9) 0.14572(12) 0.24692(8) 0.126(4) Uani 1 1 d G A 1
C43F C -0.01972(5) 0.20071(10) 0.11548(10) 0.084(2) Uani 1 1 d G A 1
C44F C -0.00674(6) 0.22139(10) 0.05052(8) 0.0661(18) Uani 1 1 d G A 1
C45F C 0.09842(9) 0.24258(10) -0.01963(4) 0.080(2) Uani 1 1 d G A 1
C46F C 0.17273(10) 0.23642(11) -0.01257(5) 0.122(5) Uani 1 1 d G A 1
C47F C 0.30028(7) 0.19203(11) 0.07587(9) 0.141(6) Uani 1 1 d G A 1
C48F C 0.33374(6) 0.16147(10) 0.14616(11) 0.123(4) Uani 1 1 d G A 1
C49F C 0.31010(8) 0.12232(8) 0.27227(9) 0.117(4) Uani 1 1 d G A 1
C50F C 0.25667(10) 0.11038(9) 0.30782(7) 0.172(8) Uani 1 1 d G A 1
C51F C 0.13627(11) 0.04713(10) 0.27074(7) 0.116(4) Uani 1 1 d G A 1
C52F C 0.02976(9) 0.08104(10) 0.19291(8) 0.132(5) Uani 1 1 d G A 1
C53F C -0.00072(7) 0.10527(10) 0.12821(9) 0.101(3) Uani 1 1 d G A 1
C54F C 0.02158(7) 0.14093(9) 0.02667(7) 0.0612(16) Uani 1 1 d G A 1
C55F C 0.07253(8) 0.15069(10) -0.00822(5) 0.0697(18) Uani 1 1 d G A 1
C56F C 0.19329(9) 0.13720(11) 0.00332(7) 0.077(2) Uani 1 1 d G A 1
C57F C 0.25592(8) 0.11691(11) 0.04625(9) 0.145(6) Uani 1 1 d G A 1
C58F C 0.30779(7) 0.07399(9) 0.15503(11) 0.172(8) Uani 1 1 d G A 1
C59F C 0.29580(8) 0.05226(7) 0.21636(10) 0.168(8) Uani 1 1 d G A 1
C60F C 0.21046(11) 0.03925(8) 0.27806(8) 0.102(4) Uani 1 1 d G A 1
C61F C 0.08870(10) 0.01505(9) 0.20603(8) 0.101(3) Uani 1 1 d G A 1
C62F C 0.02741(7) 0.06678(8) 0.07442(8) 0.0630(17) Uani 1 1 d G A 1
C63F C 0.12881(9) 0.08541(10) 0.00517(6) 0.0638(16) Uani 1 1 d G A 1
C64F C 0.25843(8) 0.04520(9) 0.09214(10) 0.138(6) Uani 1 1 d G A 1
C65F C 0.23262(10) 0.00026(6) 0.22115(9) 0.194(9) Uani 1 1 d G A 1
C66F C 0.11438(9) -0.02048(7) 0.15760(8) 0.100(4) Uani 1 1 d G A 1
C67F C 0.08093(8) 0.00877(7) 0.08470(8) 0.075(2) Uani 1 1 d G A 1
C68F C 0.13147(8) 0.01733(8) 0.05114(8) 0.079(2) Uani 1 1 d G A 1
C69F C 0.20108(8) -0.00498(7) 0.09853(10) 0.097(3) Uani 1 1 d G A 1
C70F C 0.18579(9) -0.02584(6) 0.16204(9) 0.113(4) Uani 1 1 d G A 1
H2C H 0.4270 0.6151 0.1089 0.150 Uiso 0.50 1 d PGD A 3
H2D H 0.3441 0.7198 0.1163 0.150 Uiso 0.50 1 d PGD A 3
H2E H 0.3448 0.7349 0.2270 0.150 Uiso 0.50 1 d PGD A 3
H2A H 0.4312 0.6429 0.2877 0.150 Uiso 0.50 1 d PGD A 3
H2B H 0.4836 0.5710 0.2162 0.150 Uiso 0.50 1 d PGD A 3
H1A H 0.3685 0.7109 0.2601 0.150 Uiso 0.50 1 d PGD A 2
H1E H 0.3318 0.7394 0.1480 0.150 Uiso 0.50 1 d PGD A 2
H1D H 0.3965 0.6515 0.0945 0.150 Uiso 0.50 1 d PGD A 2
H1C H 0.4748 0.5710 0.1758 0.150 Uiso 0.50 1 d PGD A 2
H1B H 0.4598 0.6103 0.2777 0.150 Uiso 0.50 1 d PGD A 2
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
O1A C1A C2A 119.7(3) . . ?
O1A C1A C6A 118.3(3) . . ?
C2A C1A C6A 121.9(3) . . ?
C3A C2A C1A 117.8(3) . . ?
C3A C2A C7E 120.5(3) . . ?
C1A C2A C7E 121.5(3) . . ?
C2A C3A C4A 120.9(4) . . ?
C5A C4A C3A 119.8(4) . . ?
C4A C5A C6A 121.6(4) . . ?
C5A C6A C1A 117.5(4) . . ?
C5A C6A C7A 121.3(3) . . ?
C1A C6A C7A 121.2(3) . . ?
C2B C7A C6A 116.7(3) . . ?
C2B C1B O1B 119.4(3) . . ?
C2B C1B C6B 122.4(3) . . ?
O1B C1B C6B 118.2(3) . . ?
C1B C2B C3B 117.6(3) . . ?
C1B C2B C7A 122.4(3) . . ?
C3B C2B C7A 120.0(3) . . ?
C4B C3B C2B 121.3(4) . . ?
C5B C4B C3B 119.6(3) . . ?
C4B C5B C6B 121.4(3) . . ?
C1B C6B C5B 117.4(3) . . ?
C1B C6B C7B 122.0(3) . . ?
C5B C6B C7B 120.4(3) . . ?
C2C C7B C6B 118.0(3) . . ?
O1C C1C C2C 119.5(3) . . ?
O1C C1C C6C 118.5(3) . . ?
C2C C1C C6C 121.9(3) . . ?
C3C C2C C1C 117.6(3) . . ?
C3C C2C C7B 120.5(3) . . ?
C1C C2C C7B 121.5(3) . . ?
C4C C3C C2C 121.7(3) . . ?
C3C C4C C5C 119.5(3) . . ?
C4C C5C C6C 121.0(3) . . ?
C5C C6C C1C 118.1(3) . . ?
C5C C6C C7C 120.2(3) . . ?
C1C C6C C7C 121.5(3) . . ?
C2D C7C C6C 116.6(3) . . ?
O1D C1D C6D 118.9(3) . . ?
O1D C1D C2D 119.6(3) . . ?
C6D C1D C2D 121.4(3) . . ?
C3D C2D C1D 117.8(3) . . ?
C3D C2D C7C 120.1(3) . . ?
C1D C2D C7C 122.0(3) . . ?
C2D C3D C4D 121.9(3) . . ?
C5D C4D C3D 118.8(3) . . ?
C4D C5D C6D 121.4(3) . . ?
C1D C6D C5D 118.2(3) . . ?
C1D C6D C7D 121.5(3) . . ?
C5D C6D C7D 120.1(3) . . ?
C6D C7D C2E 115.6(3) . . ?
O1E C1E C2E 119.7(3) . . ?
O1E C1E C6E 119.2(3) . . ?
C2E C1E C6E 121.0(3) . . ?
C1E C2E C3E 118.4(3) . . ?
C1E C2E C7D 121.7(3) . . ?
C3E C2E C7D 119.8(3) . . ?
C4E C3E C2E 121.1(3) . . ?
C5E C4E C3E 119.1(3) . . ?
C4E C5E C6E 121.6(3) . . ?
C5E C6E C1E 118.5(3) . . ?
C5E C6E C7E 120.2(3) . . ?
C1E C6E C7E 121.1(3) . . ?
C6E C7E C2A 118.1(3) . . ?
C6F C1F C2F 120.8 . . ?
C6F C1F C5F 120.7 . . ?
C2F C1F C5F 106.3 . . ?
C7F C2F C1F 119.5 . . ?
C7F C2F C3F 119.1 . . ?
C1F C2F C3F 108.5 . . ?
C4F C3F C8F 118.2 . . ?
C4F C3F C2F 109.1 . . ?
C8F C3F C2F 119.8 . . ?
C9F C4F C3F 120.0 . . ?
C9F C4F C5F 121.5 . . ?
C3F C4F C5F 107.0 . . ?
C10F C5F C4F 120.5 . . ?
C10F C5F C1F 117.2 . . ?
C4F C5F C1F 109.0 . . ?
C1F C6F C11F 121.5 . . ?
C1F C6F C12F 119.5 . . ?
C11F C6F C12F 105.9 . . ?
C2F C7F C13F 121.5 . . ?
C2F C7F C14F 123.2 . . ?
C13F C7F C14F 103.7 . . ?
C16F C8F C15F 108.6 . . ?
C16F C8F C3F 118.0 . . ?
C15F C8F C3F 119.4 . . ?
C4F C9F C17F 119.5 . . ?
C4F C9F C18F 117.9 . . ?
C17F C9F C18F 109.5 . . ?
C5F C10F C20F 123.1 . . ?
C5F C10F C19F 117.8 . . ?
C20F C10F C19F 105.2 . . ?
C20F C11F C21F 119.7 . . ?
C20F C11F C6F 118.7 . . ?
C21F C11F C6F 110.4 . . ?
C13F C12F C22F 123.9 . . ?
C13F C12F C6F 118.2 . . ?
C22F C12F C6F 106.9 . . ?
C12F C13F C7F 120.4 . . ?
C12F C13F C23F 116.3 . . ?
C7F C13F C23F 111.1 . . ?
C15F C14F C24F 123.8 . . ?
C15F C14F C7F 114.0 . . ?
C24F C14F C7F 108.1 . . ?
C14F C15F C8F 124.5 . . ?
C14F C15F C25F 117.4 . . ?
C8F C15F C25F 108.0 . . ?
C17F C16F C8F 122.7 . . ?
C17F C16F C26F 118.9 . . ?
C8F C16F C26F 108.5 . . ?
C16F C17F C9F 121.5 . . ?
C16F C17F C27F 120.8 . . ?
C9F C17F C27F 105.6 . . ?
C19F C18F C28F 120.7 . . ?
C19F C18F C9F 120.2 . . ?
C28F C18F C9F 107.1 . . ?
C18F C19F C29F 119.7 . . ?
C18F C19F C10F 122.0 . . ?
C29F C19F C10F 108.1 . . ?
C11F C20F C30F 121.7 . . ?
C11F C20F C10F 118.6 . . ?
C30F C20F C10F 109.3 . . ?
C31F C21F C11F 121.5 . . ?
C31F C21F C22F 123.0 . . ?
C11F C21F C22F 106.7 . . ?
C32F C22F C12F 120.3 . . ?
C32F C22F C21F 120.6 . . ?
C12F C22F C21F 110.1 . . ?
C33F C23F C24F 121.4 . . ?
C33F C23F C13F 121.4 . . ?
C24F C23F C13F 107.3 . . ?
C14F C24F C34F 122.9 . . ?
C14F C24F C23F 109.8 . . ?
C34F C24F C23F 118.5 . . ?
C26F C25F C15F 110.2 . . ?
C26F C25F C35F 119.4 . . ?
C15F C25F C35F 120.0 . . ?
C36F C26F C25F 124.6 . . ?
C36F C26F C16F 122.1 . . ?
C25F C26F C16F 104.5 . . ?
C37F C27F C28F 121.4 . . ?
C37F C27F C17F 120.5 . . ?
C28F C27F C17F 109.2 . . ?
C27F C28F C38F 121.5 . . ?
C27F C28F C18F 108.6 . . ?
C38F C28F C18F 121.7 . . ?
C39F C29F C19F 122.2 . . ?
C39F C29F C30F 120.8 . . ?
C19F C29F C30F 108.0 . . ?
C40F C30F C20F 121.3 . . ?
C40F C30F C29F 121.0 . . ?
C20F C30F C29F 109.2 . . ?
C21F C31F C41F 116.3 . . ?
C21F C31F C40F 118.7 . . ?
C41F C31F C40F 117.5 . . ?
C22F C32F C33F 119.4 . . ?
C22F C32F C42F 117.1 . . ?
C33F C32F C42F 117.4 . . ?
C43F C33F C23F 117.6 . . ?
C43F C33F C32F 116.8 . . ?
C23F C33F C32F 118.5 . . ?
C44F C34F C24F 119.8 . . ?
C44F C34F C35F 118.3 . . ?
C24F C34F C35F 115.3 . . ?
C45F C35F C25F 113.3 . . ?
C45F C35F C34F 118.3 . . ?
C25F C35F C34F 120.0 . . ?
C26F C36F C46F 115.9 . . ?
C26F C36F C37F 117.9 . . ?
C46F C36F C37F 119.6 . . ?
C27F C37F C47F 119.8 . . ?
C27F C37F C36F 119.5 . . ?
C47F C37F C36F 113.9 . . ?
C48F C38F C28F 118.2 . . ?
C48F C38F C39F 118.2 . . ?
C28F C38F C39F 116.6 . . ?
C49F C39F C29F 115.5 . . ?
C49F C39F C38F 118.8 . . ?
C29F C39F C38F 118.6 . . ?
C30F C40F C50F 117.1 . . ?
C30F C40F C31F 116.7 . . ?
C50F C40F C31F 118.3 . . ?
C51F C41F C31F 122.5 . . ?
C51F C41F C42F 107.7 . . ?
C31F C41F C42F 120.8 . . ?
C52F C42F C41F 110.1 . . ?
C52F C42F C32F 120.6 . . ?
C41F C42F C32F 120.1 . . ?
C33F C43F C44F 120.9 . . ?
C33F C43F C53F 125.3 . . ?
C44F C43F C53F 105.5 . . ?
C34F C44F C54F 123.0 . . ?
C34F C44F C43F 119.9 . . ?
C54F C44F C43F 108.3 . . ?
C35F C45F C46F 122.3 . . ?
C35F C45F C55F 120.7 . . ?
C46F C45F C55F 108.2 . . ?
C36F C46F C45F 122.1 . . ?
C36F C46F C56F 121.5 . . ?
C45F C46F C56F 107.0 . . ?
C37F C47F C57F 127.3 . . ?
C37F C47F C48F 119.0 . . ?
C57F C47F C48F 104.7 . . ?
C38F C48F C58F 124.6 . . ?
C38F C48F C47F 118.3 . . ?
C58F C48F C47F 108.0 . . ?
C39F C49F C50F 124.0 . . ?
C39F C49F C59F 119.9 . . ?
C50F C49F C59F 106.3 . . ?
C60F C50F C40F 120.4 . . ?
C60F C50F C49F 110.3 . . ?
C40F C50F C49F 119.7 . . ?
C41F C51F C60F 120.0 . . ?
C41F C51F C61F 110.4 . . ?
C60F C51F C61F 117.7 . . ?
C53F C52F C42F 122.4 . . ?
C53F C52F C61F 118.8 . . ?
C42F C52F C61F 107.5 . . ?
C52F C53F C43F 117.2 . . ?
C52F C53F C62F 118.3 . . ?
C43F C53F C62F 111.4 . . ?
C55F C54F C44F 119.2 . . ?
C55F C54F C62F 118.9 . . ?
C44F C54F C62F 110.8 . . ?
C54F C55F C63F 117.5 . . ?
C54F C55F C45F 120.2 . . ?
C63F C55F C45F 110.6 . . ?
C57F C56F C63F 121.2 . . ?
C57F C56F C46F 119.9 . . ?
C63F C56F C46F 107.8 . . ?
C56F C57F C64F 118.1 . . ?
C56F C57F C47F 117.7 . . ?
C64F C57F C47F 111.9 . . ?
C59F C58F C48F 118.7 . . ?
C59F C58F C64F 120.5 . . ?
C48F C58F C64F 109.3 . . ?
C58F C59F C65F 121.3 . . ?
C58F C59F C49F 119.7 . . ?
C65F C59F C49F 107.3 . . ?
C50F C60F C51F 121.0 . . ?
C50F C60F C65F 109.9 . . ?
C51F C60F C65F 116.7 . . ?
C66F C61F C52F 123.3 . . ?
C66F C61F C51F 120.8 . . ?
C52F C61F C51F 104.3 . . ?
C67F C62F C54F 120.7 . . ?
C67F C62F C53F 124.2 . . ?
C54F C62F C53F 103.9 . . ?
C68F C63F C55F 120.7 . . ?
C68F C63F C56F 120.2 . . ?
C55F C63F C56F 106.4 . . ?
C69F C64F C57F 124.6 . . ?
C69F C64F C58F 116.7 . . ?
C57F C64F C58F 106.1 . . ?
C70F C65F C60F 122.6 . . ?
C70F C65F C59F 118.2 . . ?
C60F C65F C59F 106.2 . . ?
C61F C66F C70F 122.9 . . ?
C61F C66F C67F 117.8 . . ?
C70F C66F C67F 105.1 . . ?
C62F C67F C68F 121.3 . . ?
C62F C67F C66F 117.6 . . ?
C68F C67F C66F 109.1 . . ?
C67F C68F C63F 120.9 . . ?
C67F C68F C69F 108.9 . . ?
C63F C68F C69F 118.3 . . ?
C64F C69F C70F 124.1 . . ?
C64F C69F C68F 117.5 . . ?
C70F C69F C68F 105.3 . . ?
C65F C70F C66F 119.1 . . ?
C65F C70F C69F 119.2 . . ?
C66F C70F C69F 111.6 . . ?
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
O1A C1A 1.385(4) . ?
C1A C2A 1.396(5) . ?
C1A C6A 1.406(5) . ?
C2A C3A 1.391(5) . ?
C2A C7E 1.517(5) . ?
C3A C4A 1.397(6) . ?
C4A C5A 1.370(7) . ?
C5A C6A 1.394(6) . ?
C6A C7A 1.516(6) . ?
C7A C2B 1.496(5) . ?
O1B C1B 1.389(4) . ?
C1B C2B 1.389(5) . ?
C1B C6B 1.394(5) . ?
C2B C3B 1.399(5) . ?
C3B C4B 1.384(5) . ?
C4B C5B 1.371(6) . ?
C5B C6B 1.405(5) . ?
C6B C7B 1.519(5) . ?
C7B C2C 1.511(5) . ?
O1C C1C 1.387(4) . ?
C1C C2C 1.393(5) . ?
C1C C6C 1.399(5) . ?
C2C C3C 1.391(5) . ?
C3C C4C 1.379(6) . ?
C4C C5C 1.383(5) . ?
C5C C6C 1.389(5) . ?
C6C C7C 1.515(5) . ?
C7C C2D 1.507(4) . ?
O1D C1D 1.378(4) . ?
C1D C6D 1.392(4) . ?
C1D C2D 1.400(4) . ?
C2D C3D 1.388(5) . ?
C3D C4D 1.390(5) . ?
C4D C5D 1.380(5) . ?
C5D C6D 1.398(4) . ?
C6D C7D 1.507(5) . ?
C7D C2E 1.520(5) . ?
O1E C1E 1.376(4) . ?
C1E C2E 1.391(5) . ?
C1E C6E 1.403(4) . ?
C2E C3E 1.396(5) . ?
C3E C4E 1.391(5) . ?
C4E C5E 1.379(6) . ?
C5E C6E 1.385(5) . ?
C6E C7E 1.512(5) . ?
C1F C6F 1.3599 . ?
C1F C2F 1.4352 . ?
C1F C5F 1.4775 . ?
C2F C7F 1.3570 . ?
C2F C3F 1.4679 . ?
C3F C4F 1.4239 . ?
C3F C8F 1.4378 . ?
C4F C9F 1.4081 . ?
C4F C5F 1.4567 . ?
C5F C10F 1.3419 . ?
C6F C11F 1.4571 . ?
C6F C12F 1.4843 . ?
C7F C13F 1.4188 . ?
C7F C14F 1.5632 . ?
C8F C16F 1.4313 . ?
C8F C15F 1.4358 . ?
C9F C17F 1.4082 . ?
C9F C18F 1.4561 . ?
C10F C20F 1.4824 . ?
C10F C19F 1.5164 . ?
C11F C20F 1.3735 . ?
C11F C21F 1.4102 . ?
C12F C13F 1.3781 . ?
C12F C22F 1.4214 . ?
C13F C23F 1.4593 . ?
C14F C15F 1.3844 . ?
C14F C24F 1.3964 . ?
C15F C25F 1.4533 . ?
C16F C17F 1.3003 . ?
C16F C26F 1.5208 . ?
C17F C27F 1.4979 . ?
C18F C19F 1.3380 . ?
C18F C28F 1.4457 . ?
C19F C29F 1.4286 . ?
C20F C30F 1.4094 . ?
C21F C31F 1.3876 . ?
C21F C22F 1.4550 . ?
C22F C32F 1.3668 . ?
C23F C33F 1.4190 . ?
C23F C24F 1.4380 . ?
C24F C34F 1.4227 . ?
C25F C26F 1.4419 . ?
C25F C35F 1.4662 . ?
C26F C36F 1.3265 . ?
C27F C37F 1.3422 . ?
C27F C28F 1.3872 . ?
C28F C38F 1.4325 . ?
C29F C39F 1.4192 . ?
C29F C30F 1.4777 . ?
C30F C40F 1.3964 . ?
C31F C41F 1.4281 . ?
C31F C40F 1.5190 . ?
C32F C33F 1.4713 . ?
C32F C42F 1.4721 . ?
C33F C43F 1.3979 . ?
C34F C44F 1.3889 . ?
C34F C35F 1.4942 . ?
C35F C45F 1.4012 . ?
C36F C46F 1.3840 . ?
C36F C37F 1.5202 . ?
C37F C47F 1.4172 . ?
C38F C48F 1.3867 . ?
C38F C39F 1.4640 . ?
C39F C49F 1.3936 . ?
C40F C50F 1.4317 . ?
C41F C51F 1.3846 . ?
C41F C42F 1.4357 . ?
C42F C52F 1.4247 . ?
C43F C44F 1.4448 . ?
C43F C53F 1.4477 . ?
C44F C54F 1.4360 . ?
C45F C46F 1.4381 . ?
C45F C55F 1.4730 . ?
C46F C56F 1.5156 . ?
C47F C57F 1.4370 . ?
C47F C48F 1.4900 . ?
C48F C58F 1.4029 . ?
C49F C50F 1.4319 . ?
C49F C59F 1.5052 . ?
C50F C60F 1.4132 . ?
C51F C60F 1.4367 . ?
C51F C61F 1.4911 . ?
C52F C53F 1.3543 . ?
C52F C61F 1.4803 . ?
C53F C62F 1.4613 . ?
C54F C55F 1.3768 . ?
C54F C62F 1.4413 . ?
C55F C63F 1.4350 . ?
C56F C57F 1.3555 . ?
C56F C63F 1.4870 . ?
C57F C64F 1.3969 . ?
C58F C59F 1.3690 . ?
C58F C64F 1.4650 . ?
C59F C65F 1.4820 . ?
C60F C65F 1.4560 . ?
C61F C66F 1.3246 . ?
C62F C67F 1.3271 . ?
C63F C68F 1.3584 . ?
C64F C69F 1.3799 . ?
C65F C70F 1.3768 . ?
C66F C70F 1.3897 . ?
C66F C67F 1.5302 . ?
C67F C68F 1.3492 . ?
C68F C69F 1.5030 . ?
C69F C70F 1.4361 . ?
