#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:16:33 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178428 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/49/4024993.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_4024993
loop_
_publ_author_name
'Jarugu Narasimha Moorthy'
'Palani Natarajan'
'Paloth Venugopalan'
_publ_contact_author_address
;Departmet of chemistry
Indian Institute of Technology - Kanpur
Kanpur - 208 016
INDIA
;
_publ_contact_author_email       moorthy@iitk.ac.in
_publ_contact_author_fax         +915122597436
_publ_contact_author_name        'Prof. J. N. Moorthy'
_publ_contact_author_phone       +915122597498
_publ_section_title
;
Abundant Lattice Inclusion Phenomenon with Sterically Hindered and
Inherently Shape-Selective Tetraarylpyrenes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8566
_journal_page_last               8577
_journal_paper_doi               10.1021/jo901465f
_journal_volume                  74
_journal_year                    2009
_chemical_formula_moiety         'C52 H50 O4, 0.5(C12 H16 O2),'
_chemical_formula_sum            'C64 H66 O6'
_chemical_formula_weight         931.17
_chemical_name_common            tetra(2,6-dimethyl-4-methoxyphenyl)pyrene
_chemical_name_systematic
;
 tetra(2,6-dimethyl-4-methoxyphenyl)pyrene
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.346(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.317(4)
_cell_length_b                   21.978(4)
_cell_length_c                   22.803(4)
_cell_measurement_reflns_used    2092
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.31
_cell_measurement_theta_min      2.60
_cell_volume                     9665(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXS-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0743
_diffrn_reflns_av_sigmaI/netI    0.0870
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            24657
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'color less'
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thick needles'
_exptl_crystal_F_000             3984
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     624
_refine_ls_number_reflns         8409
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.1362
_refine_ls_R_factor_gt           0.0848
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1203P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2056
_refine_ls_wR_factor_ref         0.2332
_reflns_number_gt                4887
_reflns_number_total             8409
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo901465f_si_001_13.cif
_cod_data_source_block           H2.G9
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      C2/c
_cod_database_code               4024993
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O6 O 0.3734(4) 0.2256(3) 0.0007(3) 0.064(2) Uiso 0.50 1 d PDU . 1
C70 C 0.3135(4) 0.2358(4) 0.0022(3) 0.141(6) Uiso 0.50 1 d PDU . 1
C71 C 0.2540(5) 0.1921(5) -0.0234(6) 0.068(3) Uiso 0.50 1 d PDU . 1
H71A H 0.2633 0.1498 -0.0277 0.082 Uiso 0.50 1 d PR . 1
C72 C 0.1889(5) 0.2126(7) -0.0370(9) 0.113(7) Uiso 0.50 1 d PDU . 1
H72A H 0.1526 0.1863 -0.0609 0.135 Uiso 0.50 1 d PR . 1
C73 C 0.1700(7) 0.2763(9) -0.0214(17) 0.248(13) Uiso 0.50 1 d PDU . 1
H73A H 0.1609 0.2734 0.0173 0.298 Uiso 0.50 1 d PR . 1
H73B H 0.1287 0.2905 -0.0520 0.298 Uiso 0.50 1 d PR . 1
C74 C 0.2300(9) 0.3194(5) -0.0155(10) 0.221(10) Uiso 0.50 1 d PDU . 1
H74A H 0.2191 0.3580 -0.0010 0.265 Uiso 0.50 1 d PR . 1
H74B H 0.2364 0.3255 -0.0551 0.265 Uiso 0.50 1 d PR . 1
C75 C 0.2949(6) 0.2932(4) 0.0299(6) 0.039(3) Uiso 0.50 1 d PDU . 1
H75A H 0.3315 0.3227 0.0381 0.047 Uiso 0.50 1 d PR . 1
H75B H 0.2872 0.2833 0.0682 0.047 Uiso 0.50 1 d PR . 1
O6' O 0.2170(6) 0.1766(5) -0.0325(6) 0.108(4) Uiso 0.50 1 d PDU . 2
C70' C 0.2164(6) 0.2307(5) -0.0387(4) 0.171(8) Uiso 0.50 1 d PDU . 2
C71' C 0.1494(6) 0.2661(7) -0.0630(6) 0.284(12) Uiso 0.50 1 d PDU A 2
H71B H 0.1192 0.2723 -0.1044 0.340 Uiso 0.50 1 d PR A 2
C72' C 0.1485(4) 0.2876(4) -0.0081(5) 0.046(2) Uiso 0.50 1 d PDU . 2
H72B H 0.1118 0.2736 0.0066 0.055 Uiso 0.50 1 d PR . 2
C73' C 0.2026(6) 0.3343(8) 0.0325(11) 0.221(9) Uiso 0.50 1 d PDU . 2
H73C H 0.2033 0.3323 0.0747 0.265 Uiso 0.50 1 d PR . 2
H73D H 0.1919 0.3751 0.0176 0.265 Uiso 0.50 1 d PR . 2
C74' C 0.2728(5) 0.3123(5) 0.0248(5) 0.027(2) Uiso 0.50 1 d PDU . 2
H74C H 0.2995 0.2975 0.0648 0.032 Uiso 0.50 1 d PR . 2
H74D H 0.2956 0.3487 0.0180 0.032 Uiso 0.50 1 d PR . 2
C75' C 0.2819(6) 0.2681(7) -0.0225(8) 0.210(9) Uiso 0.50 1 d PDU . 2
H75C H 0.2879 0.2880 -0.0580 0.253 Uiso 0.50 1 d PR . 2
H75D H 0.3215 0.2428 -0.0040 0.253 Uiso 0.50 1 d PR . 2
O5 O 0.8414(2) 0.21506(19) 1.0078(2) 0.0896(12) Uani 1 1 d . . .
C60 C 0.8674(3) 0.2564(2) 0.9867(2) 0.0656(15) Uani 1 1 d . . .
C61 C 0.9313(2) 0.24811(19) 0.9710(3) 0.0560(13) Uani 1 1 d . . .
H61A H 0.9620 0.2155 0.9883 0.067 Uiso 1 1 calc R . .
C62 C 0.9461(5) 0.2884(3) 0.9308(5) 0.154(4) Uani 1 1 d . . .
H62A H 0.9671 0.2750 0.9012 0.184 Uiso 1 1 calc R . .
C63 C 0.9280(2) 0.3544(3) 0.9348(3) 0.0764(17) Uani 1 1 d . . .
H63A H 0.9686 0.3754 0.9633 0.092 Uiso 1 1 calc R . .
H63B H 0.9185 0.3731 0.8935 0.092 Uiso 1 1 calc R . .
C64 C 0.8706(4) 0.3641(3) 0.9552(3) 0.098(2) Uani 1 1 d . . .
H64A H 0.8372 0.3881 0.9225 0.118 Uiso 1 1 calc R . .
H64B H 0.8870 0.3911 0.9916 0.118 Uiso 1 1 calc R . .
C65 C 0.8291(3) 0.3147(2) 0.9729(2) 0.0667(15) Uani 1 1 d . . .
H65A H 0.8168 0.3278 1.0097 0.080 Uiso 1 1 calc R . .
H65B H 0.7854 0.3084 0.9387 0.080 Uiso 1 1 calc R . .
O7 O 0.18109(11) 1.14246(11) 0.11564(13) 0.0394(7) Uani 1 1 d . . .
C2 C 0.35393(16) 1.05311(15) 0.09798(16) 0.0263(8) Uani 1 1 d . . .
C3 C 0.51663(17) 0.95548(15) 0.13252(16) 0.0263(8) Uani 1 1 d . . .
C4 C 0.30093(17) 1.13595(16) 0.13578(18) 0.0327(9) Uani 1 1 d . . .
H4 H 0.3046 1.1735 0.1572 0.039 Uiso 1 1 calc R . .
C5 C 0.43319(17) 1.02851(14) 0.03517(17) 0.0266(8) Uani 1 1 d . . .
C6 C 0.53387(17) 0.96069(15) 0.07731(17) 0.0272(8) Uani 1 1 d . . .
C7 C 0.41723(17) 1.02240(15) 0.09091(17) 0.0278(8) Uani 1 1 d . . .
O4 O 0.66292(14) 0.79358(12) 0.32162(13) 0.0499(8) Uani 1 1 d . . .
C9 C 0.49168(16) 0.99753(15) 0.02814(16) 0.0246(8) Uani 1 1 d . . .
C10 C 0.55677(17) 0.91400(16) 0.18379(17) 0.0296(9) Uani 1 1 d . . .
C11 C 0.36042(17) 1.10796(16) 0.13117(17) 0.0313(9) Uani 1 1 d . . .
C12 C 0.45898(16) 0.98642(16) 0.13796(17) 0.0293(8) Uani 1 1 d . . .
H12 H 0.4479 0.9827 0.1753 0.035 Uiso 1 1 calc R . .
C13 C 0.59245(17) 0.92969(16) 0.06845(18) 0.0304(9) Uani 1 1 d . . .
H13 H 0.6208 0.9049 0.1007 0.037 Uiso 1 1 calc R . .
C14 C 0.23573(17) 1.10943(16) 0.10922(17) 0.0308(9) Uani 1 1 d . . .
C15 C 0.57703(19) 0.81384(18) 0.22841(18) 0.0378(9) Uani 1 1 d . . .
H15 H 0.5663 0.7717 0.2266 0.045 Uiso 1 1 calc R . .
C16 C 0.64579(18) 0.89781(17) 0.28195(18) 0.0353(9) Uani 1 1 d . . .
H16 H 0.6814 0.9132 0.3166 0.042 Uiso 1 1 calc R . .
C17 C 0.60962(17) 0.93714(16) 0.23423(17) 0.0298(9) Uani 1 1 d . . .
C18 C 0.28887(17) 1.02619(15) 0.07231(17) 0.0288(8) Uani 1 1 d . . .
C19 C 0.54017(18) 0.85165(17) 0.18115(18) 0.0344(9) Uani 1 1 d . . .
C20 C 0.39214(17) 1.06495(16) -0.01537(17) 0.0293(9) Uani 1 1 d . . .
H20 H 0.3529 1.0859 -0.0113 0.035 Uiso 1 1 calc R . .
C21 C 0.28196(19) 0.96669(16) 0.0384(2) 0.0379(10) Uani 1 1 d . . .
H21A H 0.2815 0.9742 -0.0041 0.057 Uiso 1 1 calc R . .
H21B H 0.2386 0.9468 0.0379 0.057 Uiso 1 1 calc R . .
H21C H 0.3213 0.9404 0.0593 0.057 Uiso 1 1 calc R . .
C22 C 0.62925(19) 0.83633(17) 0.27822(18) 0.0370(9) Uani 1 1 d . . .
C23 C 0.23000(17) 1.05513(16) 0.07822(17) 0.0310(9) Uani 1 1 d . . .
H23 H 0.1857 1.0371 0.0606 0.037 Uiso 1 1 calc R . .
C24 C 0.62740(18) 1.00415(17) 0.23779(18) 0.0369(9) Uani 1 1 d . . .
H24A H 0.6448 1.0150 0.2037 0.055 Uiso 1 1 calc R . .
H24B H 0.6631 1.0128 0.2772 0.055 Uiso 1 1 calc R . .
H24C H 0.5858 1.0281 0.2348 0.055 Uiso 1 1 calc R . .
C25 C 0.4831(2) 0.82632(18) 0.1275(2) 0.0463(11) Uani 1 1 d . . .
H25A H 0.4740 0.7840 0.1361 0.069 Uiso 1 1 calc R . .
H25B H 0.4971 0.8279 0.0901 0.069 Uiso 1 1 calc R . .
H25C H 0.4409 0.8505 0.1212 0.069 Uiso 1 1 calc R . .
C27 C 0.11233(18) 1.12085(18) 0.0843(2) 0.0453(11) Uani 1 1 d . . .
H27A H 0.1063 1.1160 0.0402 0.068 Uiso 1 1 calc R . .
H27B H 0.0784 1.1502 0.0897 0.068 Uiso 1 1 calc R . .
H27C H 0.1053 1.0815 0.1017 0.068 Uiso 1 1 calc R . .
C28 C 0.42953(18) 1.13776(17) 0.1595(2) 0.0396(10) Uani 1 1 d . . .
H28A H 0.4230 1.1771 0.1771 0.059 Uiso 1 1 calc R . .
H28B H 0.4520 1.1440 0.1278 0.059 Uiso 1 1 calc R . .
H28C H 0.4588 1.1116 0.1923 0.059 Uiso 1 1 calc R . .
C30 C 0.7177(3) 0.8135(2) 0.3738(2) 0.0660(14) Uani 1 1 d . . .
H30A H 0.7541 0.8322 0.3600 0.099 Uiso 1 1 calc R . .
H30B H 0.7369 0.7786 0.4004 0.099 Uiso 1 1 calc R . .
H30C H 0.6999 0.8434 0.3969 0.099 Uiso 1 1 calc R . .
O2 O 0.29480(13) 0.27857(11) 0.19677(13) 0.0405(7) Uani 1 1 d . . .
C32 C 0.41863(17) 0.40018(16) 0.32391(16) 0.0290(8) Uani 1 1 d . . .
O1 O 0.77435(14) 0.61594(13) 0.31248(14) 0.0490(8) Uani 1 1 d . . .
C34 C 0.55895(16) 0.51803(15) 0.39159(17) 0.0279(8) Uani 1 1 d . . .
C35 C 0.46463(17) 0.44375(15) 0.36952(17) 0.0283(8) Uani 1 1 d . . .
C36 C 0.50302(16) 0.49512(15) 0.46965(16) 0.0266(8) Uani 1 1 d . . .
C37 C 0.59467(17) 0.57242(16) 0.49255(17) 0.0292(8) Uani 1 1 d . . .
H37 H 0.6272 0.5957 0.4799 0.035 Uiso 1 1 calc R . .
C38 C 0.45891(16) 0.45255(15) 0.42905(17) 0.0261(8) Uani 1 1 d . . .
C39 C 0.55254(16) 0.52896(15) 0.45048(17) 0.0265(8) Uani 1 1 d . . .
C40 C 0.58989(16) 0.58145(16) 0.54941(17) 0.0290(9) Uani 1 1 d . . .
H40 H 0.6191 0.6107 0.5759 0.035 Uiso 1 1 calc R . .
C41 C 0.67465(17) 0.51247(16) 0.37502(17) 0.0323(9) Uani 1 1 d . . .
C42 C 0.35169(18) 0.41825(16) 0.28927(17) 0.0316(9) Uani 1 1 d . . .
C43 C 0.61460(17) 0.54677(16) 0.37090(17) 0.0301(9) Uani 1 1 d . . .
C44 C 0.51494(17) 0.47636(15) 0.35290(17) 0.0307(9) Uani 1 1 d . . .
H44 H 0.5192 0.4697 0.3131 0.037 Uiso 1 1 calc R . .
C45 C 0.60774(18) 0.60563(16) 0.34676(18) 0.0330(9) Uani 1 1 d . . .
C46 C 0.66096(19) 0.62988(18) 0.32639(18) 0.0373(9) Uani 1 1 d . . .
H46 H 0.6566 0.6698 0.3097 0.045 Uiso 1 1 calc R . .
C47 C 0.44320(18) 0.34212(17) 0.31491(18) 0.0346(9) Uani 1 1 d . . .
C48 C 0.68306(18) 0.44823(17) 0.3999(2) 0.0397(10) Uani 1 1 d . . .
H48A H 0.6513 0.4212 0.3699 0.059 Uiso 1 1 calc R . .
H48B H 0.6725 0.4471 0.4390 0.059 Uiso 1 1 calc R . .
H48C H 0.7309 0.4347 0.4070 0.059 Uiso 1 1 calc R . .
C49 C 0.71933(18) 0.59600(18) 0.33060(18) 0.0372(10) Uani 1 1 d . . .
C50 C 0.33312(18) 0.32039(16) 0.23823(18) 0.0343(9) Uani 1 1 d . . .
C51 C 0.32495(19) 0.48037(17) 0.29793(19) 0.0407(10) Uani 1 1 d . . .
H51A H 0.2790 0.4864 0.2676 0.061 Uiso 1 1 calc R . .
H51B H 0.3569 0.5115 0.2921 0.061 Uiso 1 1 calc R . .
H51C H 0.3215 0.4836 0.3397 0.061 Uiso 1 1 calc R . .
C52 C 0.40048(19) 0.30323(17) 0.27228(18) 0.0373(9) Uani 1 1 d . . .
H52 H 0.4171 0.2642 0.2660 0.045 Uiso 1 1 calc R . .
C53 C 0.72677(18) 0.53821(18) 0.35532(19) 0.0375(10) Uani 1 1 d . . .
H53 H 0.7678 0.5157 0.3590 0.045 Uiso 1 1 calc R . .
C54 C 0.30894(18) 0.37822(16) 0.24661(18) 0.0327(9) Uani 1 1 d . . .
H54 H 0.2633 0.3903 0.2232 0.039 Uiso 1 1 calc R . .
C55 C 0.5448(2) 0.64347(17) 0.3424(2) 0.0440(10) Uani 1 1 d . . .
H55A H 0.5029 0.6204 0.3209 0.066 Uiso 1 1 calc R . .
H55B H 0.5461 0.6809 0.3194 0.066 Uiso 1 1 calc R . .
H55C H 0.5442 0.6538 0.3840 0.066 Uiso 1 1 calc R . .
C56 C 0.5164(2) 0.32329(18) 0.3510(2) 0.0470(11) Uani 1 1 d . . .
H56A H 0.5223 0.2797 0.3450 0.071 Uiso 1 1 calc R . .
H56B H 0.5250 0.3316 0.3950 0.071 Uiso 1 1 calc R . .
H56C H 0.5494 0.3464 0.3363 0.071 Uiso 1 1 calc R . .
C57 C 0.2244(2) 0.2928(2) 0.1658(2) 0.0532(12) Uani 1 1 d . . .
H57A H 0.2007 0.3014 0.1962 0.080 Uiso 1 1 calc R . .
H57B H 0.2020 0.2582 0.1401 0.080 Uiso 1 1 calc R . .
H57C H 0.2218 0.3286 0.1395 0.080 Uiso 1 1 calc R . .
C58 C 0.7672(2) 0.6725(2) 0.2819(2) 0.0554(12) Uani 1 1 d . . .
H58A H 0.7274 0.6710 0.2441 0.083 Uiso 1 1 calc R . .
H58B H 0.8094 0.6813 0.2713 0.083 Uiso 1 1 calc R . .
H58C H 0.7599 0.7046 0.3091 0.083 Uiso 1 1 calc R . .
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
C73 O6 C70 25.2(16) 7 . ?
C73 C70 O6 64(3) 7 . ?
C73 C70 C72 94(3) 7 7 ?
O6 C70 C72 111.6(9) . 7 ?
C73 C70 C71 103(2) 7 . ?
O6 C70 C71 123.1(6) . . ?
C72 C70 C71 124.8(8) 7 . ?
C73 C70 C75 104(3) 7 . ?
O6 C70 C75 122.3(6) . . ?
C72 C70 C75 12.7(9) 7 . ?
C71 C70 C75 114.6(6) . . ?
C73 C70 C74 73(2) 7 7 ?
O6 C70 C74 118.4(9) . 7 ?
C72 C70 C74 113.1(14) 7 7 ?
C71 C70 C74 32.9(8) . 7 ?
C75 C70 C74 109.3(10) . 7 ?
C74 C71 C75 106.0(19) 7 7 ?
C74 C71 C72 111(2) 7 . ?
C75 C71 C72 4.8(15) 7 . ?
C74 C71 C70 78.3(14) 7 . ?
C75 C71 C70 119.0(11) 7 . ?
C72 C71 C70 119.3(5) . . ?
C74 C71 C73 62.4(13) 7 7 ?
C75 C71 C73 128.4(15) 7 7 ?
C72 C71 C73 130.1(8) . 7 ?
C70 C71 C73 17.6(11) . 7 ?
C75 C72 C71 14(4) 7 . ?
C75 C72 C70 104(4) 7 7 ?
C71 C72 C70 110.5(9) . 7 ?
C75 C72 C73 120(4) 7 . ?
C71 C72 C73 123.9(7) . . ?
C70 C72 C73 20.4(13) 7 . ?
C75 C72 C74 12(4) 7 7 ?
C71 C72 C74 26.5(10) . 7 ?
C70 C72 C74 97.2(12) 7 7 ?
C73 C72 C74 116.0(13) . 7 ?
C70 C73 O6 91(4) 7 7 ?
C70 C73 C74 88(2) 7 . ?
O6 C73 C74 134.5(19) 7 . ?
C70 C73 C72 66(2) 7 . ?
O6 C73 C72 110.6(17) 7 . ?
C74 C73 C72 110.0(7) . . ?
C70 C73 C71 59(2) 7 7 ?
O6 C73 C71 116(3) 7 7 ?
C74 C73 C71 31.0(9) . 7 ?
C72 C73 C71 105.5(9) . 7 ?
C70 C73 C75 58(2) 7 7 ?
O6 C73 C75 115.0(19) 7 7 ?
C74 C73 C75 102.4(8) . 7 ?
C72 C73 C75 9.9(8) . 7 ?
C71 C73 C75 95.7(9) 7 7 ?
C71 C74 C75 39.9(12) 7 . ?
C71 C74 C73 86.6(18) 7 . ?
C75 C74 C73 108.9(11) . . ?
C71 C74 C70 68.7(14) 7 7 ?
C75 C74 C70 89.7(8) . 7 ?
C73 C74 C70 19.5(12) . 7 ?
C71 C74 C72 42.7(13) 7 7 ?
C75 C74 C72 2.7(9) . 7 ?
C73 C74 C72 110.3(12) . 7 ?
C70 C74 C72 91.2(10) 7 7 ?
C72 C75 C71 161(6) 7 7 ?
C72 C75 C74 165(5) 7 . ?
C71 C75 C74 34.0(12) 7 . ?
C72 C75 C70 64(4) 7 . ?
C71 C75 C70 124.6(11) 7 . ?
C74 C75 C70 108.1(7) . . ?
C72 C75 C73 50(3) 7 7 ?
C71 C75 C73 133.6(16) 7 7 ?
C74 C75 C73 124.3(11) . 7 ?
C70 C75 C73 17.4(12) . 7 ?
C74' O6' C70' 47(4) 7 . ?
C74' O6' C73' 70(3) 7 7 ?
C70' O6' C73' 96.6(10) . 7 ?
C74' O6' C75' 41(3) 7 7 ?
C70' O6' C75' 52.4(10) . 7 ?
C73' O6' C75' 108.2(9) 7 7 ?
C74' C70' O6' 14.0(10) 7 . ?
C74' C70' C75' 76.4(13) 7 7 ?
O6' C70' C75' 84.4(12) . 7 ?
C74' C70' C75' 110.5(12) 7 . ?
O6' C70' C75' 122.5(7) . . ?
C75' C70' C75' 90.2(9) 7 . ?
C74' C70' C71' 133.1(12) 7 . ?
O6' C70' C71' 121.8(7) . . ?
C75' C70' C71' 95.3(10) 7 . ?
C75' C70' C71' 115.7(7) . . ?
C72' C71' C70' 96.6(6) . . ?
C71' C72' C73' 124.4(9) . . ?
C71' C72' C75' 83.4(9) . 7 ?
C73' C72' C75' 84.2(9) . 7 ?
C74' C73' C72' 103.1(5) . . ?
C74' C73' O6' 11.4(6) . 7 ?
C72' C73' O6' 114.4(9) . 7 ?
O6' C74' C70' 119(4) 7 7 ?
O6' C74' C75' 131(4) 7 . ?
C70' C74' C75' 63.4(13) 7 . ?
O6' C74' C73' 99(4) 7 . ?
C70' C74' C73' 111.8(14) 7 . ?
C75' C74' C73' 126.8(5) . . ?
C70' C75' C74' 40.2(9) 7 . ?
C70' C75' C70' 89.8(9) 7 . ?
C74' C75' C70' 103.2(5) . . ?
C70' C75' O6' 43.2(6) 7 7 ?
C74' C75' O6' 8.3(6) . 7 ?
C70' C75' O6' 111.5(7) . 7 ?
C70' C75' C72' 81.8(13) 7 7 ?
C74' C75' C72' 114.3(11) . 7 ?
C70' C75' C72' 104.2(8) . 7 ?
O6' C75' C72' 111.0(11) 7 7 ?
O5 C60 C61 122.0(5) . . ?
O5 C60 C65 117.6(5) . . ?
C61 C60 C65 120.3(5) . . ?
C62 C61 C60 118.7(5) . . ?
C61 C62 C63 118.0(6) . . ?
C64 C63 C62 114.3(5) . . ?
C63 C64 C65 125.1(5) . . ?
C60 C65 C64 112.2(5) . . ?
C14 O7 C27 117.7(3) . . ?
C18 C2 C11 120.3(3) . . ?
C18 C2 C7 119.5(3) . . ?
C11 C2 C7 120.2(3) . . ?
C12 C3 C6 119.4(3) . . ?
C12 C3 C10 119.5(3) . . ?
C6 C3 C10 121.0(3) . . ?
C11 C4 C14 120.7(3) . . ?
C7 C5 C9 119.5(3) . . ?
C7 C5 C20 122.4(3) . . ?
C9 C5 C20 118.1(3) . . ?
C3 C6 C9 119.3(3) . . ?
C3 C6 C13 122.3(3) . . ?
C9 C6 C13 118.4(3) . . ?
C12 C7 C5 119.5(3) . . ?
C12 C7 C2 120.5(3) . . ?
C5 C7 C2 119.9(3) . . ?
C22 O4 C30 118.2(3) . . ?
C5 C9 C6 119.9(3) . . ?
C5 C9 C9 120.4(4) . 5_675 ?
C6 C9 C9 119.6(4) . 5_675 ?
C17 C10 C19 120.0(3) . . ?
C17 C10 C3 120.4(3) . . ?
C19 C10 C3 119.5(3) . . ?
C4 C11 C2 118.9(3) . . ?
C4 C11 C28 119.5(3) . . ?
C2 C11 C28 121.5(3) . . ?
C7 C12 C3 122.4(3) . . ?
C20 C13 C6 121.4(3) 5_675 . ?
O7 C14 C23 125.0(3) . . ?
O7 C14 C4 114.9(3) . . ?
C23 C14 C4 120.0(3) . . ?
C22 C15 C19 121.0(4) . . ?
C22 C16 C17 119.6(3) . . ?
C10 C17 C16 119.5(3) . . ?
C10 C17 C24 120.4(3) . . ?
C16 C17 C24 120.0(3) . . ?
C2 C18 C23 119.5(3) . . ?
C2 C18 C21 120.4(3) . . ?
C23 C18 C21 120.1(3) . . ?
C15 C19 C10 119.3(3) . . ?
C15 C19 C25 120.2(3) . . ?
C10 C19 C25 120.6(3) . . ?
C13 C20 C5 122.0(3) 5_675 . ?
C15 C22 O4 115.2(3) . . ?
C15 C22 C16 120.5(3) . . ?
O4 C22 C16 124.3(3) . . ?
C14 C23 C18 120.6(3) . . ?
C50 O2 C57 117.5(3) . . ?
C42 C32 C47 120.1(3) . . ?
C42 C32 C35 119.5(3) . . ?
C47 C32 C35 120.4(3) . . ?
C49 O1 C58 117.5(3) . . ?
C44 C34 C39 119.0(3) . . ?
C44 C34 C43 118.6(3) . . ?
C39 C34 C43 122.3(3) . . ?
C44 C35 C38 118.7(3) . . ?
C44 C35 C32 119.2(3) . . ?
C38 C35 C32 122.1(3) . . ?
C38 C36 C39 120.4(3) . . ?
C38 C36 C36 119.8(4) . 5_666 ?
C39 C36 C36 119.8(4) . 5_666 ?
C40 C37 C39 122.4(3) . . ?
C35 C38 C36 119.4(3) . . ?
C35 C38 C40 121.9(3) . 5_666 ?
C36 C38 C40 118.6(3) . 5_666 ?
C34 C39 C36 119.3(3) . . ?
C34 C39 C37 122.5(3) . . ?
C36 C39 C37 118.3(3) . . ?
C37 C40 C38 121.1(3) . 5_666 ?
C53 C41 C43 119.4(3) . . ?
C53 C41 C48 119.5(3) . . ?
C43 C41 C48 121.1(3) . . ?
C54 C42 C32 119.8(3) . . ?
C54 C42 C51 119.5(3) . . ?
C32 C42 C51 120.7(3) . . ?
C45 C43 C41 119.9(3) . . ?
C45 C43 C34 121.6(3) . . ?
C41 C43 C34 118.5(3) . . ?
C34 C44 C35 123.2(3) . . ?
C43 C45 C46 119.3(3) . . ?
C43 C45 C55 121.1(3) . . ?
C46 C45 C55 119.6(3) . . ?
C49 C46 C45 120.4(4) . . ?
C52 C47 C32 119.4(3) . . ?
C52 C47 C56 120.5(3) . . ?
C32 C47 C56 120.1(3) . . ?
C46 C49 C53 120.5(4) . . ?
C46 C49 O1 124.6(4) . . ?
C53 C49 O1 114.9(3) . . ?
O2 C50 C52 116.5(3) . . ?
O2 C50 C54 123.8(3) . . ?
C52 C50 C54 119.7(3) . . ?
C47 C52 C50 121.0(3) . . ?
C49 C53 C41 120.6(3) . . ?
C42 C54 C50 120.1(3) . . ?
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
O6 C73 1.13(2) 7 ?
O6 C70 1.249(7) . ?
C70 C73 0.53(3) 7 ?
C70 C72 1.39(2) 7 ?
C70 C71 1.509(7) . ?
C70 C75 1.512(7) . ?
C70 C74 1.59(2) 7 ?
C71 C74 0.88(2) 7 ?
C71 C75 1.009(17) 7 ?
C71 C72 1.337(7) . ?
C71 C73 1.71(2) 7 ?
C72 C75 0.34(2) 7 ?
C72 C70 1.39(2) 7 ?
C72 C73 1.523(7) . ?
C72 C74 1.84(2) 7 ?
C73 C70 0.53(3) 7 ?
C73 O6 1.13(2) 7 ?
C73 C74 1.516(7) . ?
C73 C71 1.71(2) 7 ?
C73 C75 1.721(19) 7 ?
C74 C71 0.88(2) 7 ?
C74 C75 1.512(7) . ?
C74 C70 1.59(2) 7 ?
C74 C72 1.84(2) 7 ?
C75 C72 0.34(2) 7 ?
C75 C71 1.009(17) 7 ?
C75 C73 1.721(19) 7 ?
O6' C74' 0.332(17) 7 ?
O6' C70' 1.198(7) . ?
O6' C73' 1.65(2) 7 ?
O6' C75' 1.74(2) 7 ?
C70' C74' 1.00(2) 7 ?
C70' C75' 1.39(2) 7 ?
C70' C75' 1.508(7) . ?
C70' C71' 1.512(7) . ?
C71' C72' 1.345(7) . ?
C72' C73' 1.573(7) . ?
C72' C75' 1.83(2) 7 ?
C73' C74' 1.567(7) . ?
C73' O6' 1.65(2) 7 ?
C74' O6' 0.332(17) 7 ?
C74' C70' 1.00(2) 7 ?
C74' C75' 1.506(7) . ?
C75' C70' 1.39(2) 7 ?
C75' O6' 1.74(2) 7 ?
C75' C72' 1.83(2) 7 ?
O5 C60 1.223(6) . ?
C60 C61 1.463(7) . ?
C60 C65 1.480(7) . ?
C61 C62 1.375(8) . ?
C62 C63 1.506(8) . ?
C63 C64 1.400(8) . ?
C64 C65 1.506(9) . ?
O7 C14 1.372(4) . ?
O7 C27 1.435(4) . ?
C2 C18 1.397(5) . ?
C2 C11 1.407(5) . ?
C2 C7 1.506(5) . ?
C3 C12 1.393(5) . ?
C3 C6 1.414(5) . ?
C3 C10 1.504(5) . ?
C4 C11 1.389(5) . ?
C4 C14 1.399(5) . ?
C5 C7 1.413(5) . ?
C5 C9 1.422(5) . ?
C5 C20 1.435(5) . ?
C6 C9 1.429(5) . ?
C6 C13 1.440(5) . ?
C7 C12 1.387(5) . ?
O4 C22 1.380(4) . ?
O4 C30 1.418(5) . ?
C9 C9 1.430(7) 5_675 ?
C10 C17 1.399(5) . ?
C10 C19 1.408(5) . ?
C11 C28 1.499(5) . ?
C13 C20 1.347(5) 5_675 ?
C14 C23 1.373(5) . ?
C15 C22 1.379(5) . ?
C15 C19 1.380(5) . ?
C16 C22 1.389(5) . ?
C16 C17 1.403(5) . ?
C17 C24 1.513(5) . ?
C18 C23 1.398(5) . ?
C18 C21 1.503(5) . ?
C19 C25 1.503(5) . ?
C20 C13 1.348(5) 5_675 ?
O2 C50 1.372(4) . ?
O2 C57 1.417(5) . ?
C32 C42 1.398(5) . ?
C32 C47 1.409(5) . ?
C32 C35 1.503(5) . ?
O1 C49 1.380(4) . ?
O1 C58 1.411(5) . ?
C34 C44 1.386(5) . ?
C34 C39 1.410(5) . ?
C34 C43 1.495(5) . ?
C35 C44 1.395(5) . ?
C35 C38 1.412(5) . ?
C36 C38 1.419(5) . ?
C36 C39 1.426(5) . ?
C36 C36 1.443(7) 5_666 ?
C37 C40 1.345(5) . ?
C37 C39 1.431(5) . ?
C38 C40 1.445(5) 5_666 ?
C40 C38 1.445(5) 5_666 ?
C41 C53 1.394(5) . ?
C41 C43 1.412(5) . ?
C41 C48 1.511(5) . ?
C42 C54 1.394(5) . ?
C42 C51 1.505(5) . ?
C43 C45 1.396(5) . ?
C45 C46 1.409(5) . ?
C45 C55 1.503(5) . ?
C46 C49 1.378(5) . ?
C47 C52 1.377(5) . ?
C47 C56 1.514(5) . ?
C49 C53 1.378(5) . ?
C50 C52 1.396(5) . ?
C50 C54 1.397(5) . ?
