#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:52:57 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180159 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/55/7105536.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_7105536
loop_
_publ_author_name
'Moorthy, Jarugu Narasimha'
'Natarajan, Palani'
'Venugopalan, P.'
_publ_section_title
;
 Engineering of ternary co-crystals based on differential binding of
 guest molecules by a tetraarylpyrene inclusion host
;
_journal_issue                   20
_journal_name_full               'Chemical Communications'
_journal_page_first              3574
_journal_paper_doi               10.1039/b922085b
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C52 H50 O4, 0.5(C16 H10), C8 H16'
_chemical_formula_sum            'C68 H71 O4'
_chemical_formula_weight         952.25
_chemical_name_common            tetra(2,6-dimethyl-4-methoxyphenyl)pyrene
_chemical_name_systematic
;
tetra(2,6-dimethyl-4-methoxyphenyl)pyrene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.403(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.140(3)
_cell_length_b                   15.209(2)
_cell_length_c                   19.375(3)
_cell_measurement_reflns_used    3447
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.63
_cell_measurement_theta_min      2.26
_cell_volume                     5312.0(14)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0746
_diffrn_reflns_av_sigmaI/netI    0.0856
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27714
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'color less'
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blacks
_exptl_crystal_F_000             2044
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         9811
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1182
_refine_ls_R_factor_gt           0.0684
_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)+(0.0808P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1571
_refine_ls_wR_factor_ref         0.1787
_reflns_number_gt                5817
_reflns_number_total             9811
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b922085b.txt
_cod_data_source_block           TP-PO
_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_cell_volume        5312.1(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7105536
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
O1 O 0.71075(10) 0.89899(12) 0.26253(10) 0.0556(5) Uani 1 1 d . . .
O2 O 0.70212(12) 0.11864(14) 0.11413(12) 0.0746(6) Uani 1 1 d . . .
O3 O 0.09377(12) 0.11714(13) 0.04536(12) 0.0736(6) Uani 1 1 d . . .
O4 O 0.09708(10) 0.93313(12) 0.11789(9) 0.0510(5) Uani 1 1 d . . .
C1 C 0.54953(12) 0.58778(16) 0.18922(11) 0.0344(6) Uani 1 1 d . . .
C2 C 0.58467(12) 0.50746(16) 0.18424(12) 0.0367(6) Uani 1 1 d . . .
H2 H 0.6369 0.5048 0.1960 0.044 Uiso 1 1 calc R . .
C3 C 0.54745(12) 0.43096(16) 0.16295(11) 0.0344(6) Uani 1 1 d . . .
C4 C 0.42712(12) 0.35681(16) 0.12543(11) 0.0366(6) Uani 1 1 d . . .
H4 H 0.4519 0.3022 0.1222 0.044 Uiso 1 1 calc R . .
C5 C 0.35354(12) 0.35995(16) 0.11038(11) 0.0366(6) Uani 1 1 d . . .
H5 H 0.3274 0.3074 0.0973 0.044 Uiso 1 1 calc R . .
C6 C 0.23509(12) 0.44465(16) 0.09789(12) 0.0346(6) Uani 1 1 d . . .
C7 C 0.19959(12) 0.52511(16) 0.10217(12) 0.0357(6) Uani 1 1 d . . .
H7 H 0.1472 0.5275 0.0913 0.043 Uiso 1 1 calc R . .
C8 C 0.23724(12) 0.60207(15) 0.12157(12) 0.0332(5) Uani 1 1 d . . .
C9 C 0.35729(12) 0.67595(16) 0.15875(11) 0.0350(6) Uani 1 1 d . . .
H9 H 0.3325 0.7307 0.1610 0.042 Uiso 1 1 calc R . .
C10 C 0.43134(12) 0.67284(16) 0.17511(11) 0.0350(6) Uani 1 1 d . . .
H10 H 0.4573 0.7253 0.1891 0.042 Uiso 1 1 calc R . .
C11 C 0.47209(12) 0.59258(15) 0.17199(11) 0.0327(5) Uani 1 1 d . . .
C12 C 0.46970(12) 0.43351(16) 0.14627(11) 0.0331(5) Uani 1 1 d . . .
C13 C 0.31286(12) 0.44049(15) 0.11341(11) 0.0325(5) Uani 1 1 d . . .
C14 C 0.31478(12) 0.59912(15) 0.13806(11) 0.0322(5) Uani 1 1 d . . .
C15 C 0.35287(11) 0.51798(15) 0.13397(11) 0.0303(5) Uani 1 1 d . . .
C16 C 0.43195(12) 0.51467(15) 0.15093(11) 0.0310(5) Uani 1 1 d . . .
C17 C 0.59314(12) 0.66865(16) 0.21035(12) 0.0346(6) Uani 1 1 d . . .
C18 C 0.60584(12) 0.69299(17) 0.28020(12) 0.0411(6) Uani 1 1 d . . .
C19 C 0.64551(13) 0.76982(18) 0.29858(13) 0.0438(7) Uani 1 1 d . . .
H19 H 0.6543 0.7864 0.3461 0.053 Uiso 1 1 calc R . .
C20 C 0.67186(13) 0.82137(17) 0.24907(14) 0.0428(6) Uani 1 1 d . . .
C21 C 0.62136(13) 0.72152(17) 0.15986(13) 0.0417(6) Uani 1 1 d . . .
C22 C 0.60646(16) 0.6977(2) 0.08394(13) 0.0589(8) Uani 1 1 d . . .
H22A H 0.5548 0.7116 0.0671 0.088 Uiso 1 1 calc R . .
H22B H 0.6152 0.6347 0.0781 0.088 Uiso 1 1 calc R . .
H22C H 0.6397 0.7313 0.0573 0.088 Uiso 1 1 calc R . .
C23 C 0.57703(16) 0.6380(2) 0.33539(14) 0.0599(8) Uani 1 1 d . . .
H23A H 0.5237 0.6485 0.3355 0.090 Uiso 1 1 calc R . .
H23B H 0.6030 0.6538 0.3808 0.090 Uiso 1 1 calc R . .
H23C H 0.5855 0.5757 0.3260 0.090 Uiso 1 1 calc R . .
C24 C 0.71760(16) 0.9294(2) 0.33137(16) 0.0633(9) Uani 1 1 d . . .
H24A H 0.6683 0.9340 0.3472 0.095 Uiso 1 1 calc R . .
H24B H 0.7414 0.9873 0.3338 0.095 Uiso 1 1 calc R . .
H24C H 0.7479 0.8881 0.3612 0.095 Uiso 1 1 calc R . .
C25 C 0.58897(12) 0.34778(16) 0.15379(13) 0.0362(6) Uani 1 1 d . . .
C26 C 0.61585(13) 0.29601(17) 0.21041(13) 0.0434(6) Uani 1 1 d . . .
C27 C 0.65402(13) 0.21824(18) 0.19874(16) 0.0507(7) Uani 1 1 d . . .
H27 H 0.6733 0.1826 0.2368 0.061 Uiso 1 1 calc R . .
C28 C 0.66356(14) 0.19345(18) 0.13146(17) 0.0512(7) Uani 1 1 d . . .
C29 C 0.63738(14) 0.24398(19) 0.07659(15) 0.0504(7) Uani 1 1 d . . .
H29 H 0.6445 0.2255 0.0310 0.060 Uiso 1 1 calc R . .
C30 C 0.60050(13) 0.32173(17) 0.08566(13) 0.0424(6) Uani 1 1 d . . .
C31 C 0.57656(15) 0.3793(2) 0.02418(13) 0.0570(8) Uani 1 1 d . . .
H31A H 0.5878 0.3499 -0.0184 0.086 Uiso 1 1 calc R . .
H31B H 0.6032 0.4354 0.0291 0.086 Uiso 1 1 calc R . .
H31C H 0.5231 0.3901 0.0217 0.086 Uiso 1 1 calc R . .
C32 C 0.60430(16) 0.3230(2) 0.28262(14) 0.0611(8) Uani 1 1 d . . .
H32A H 0.6317 0.3775 0.2946 0.092 Uiso 1 1 calc R . .
H32B H 0.6223 0.2765 0.3152 0.092 Uiso 1 1 calc R . .
H32C H 0.5513 0.3329 0.2854 0.092 Uiso 1 1 calc R . .
C33 C 0.72274(19) 0.0612(2) 0.16772(19) 0.0825(11) Uani 1 1 d . . .
H33A H 0.7557 0.0913 0.2037 0.124 Uiso 1 1 calc R . .
H33B H 0.7487 0.0109 0.1501 0.124 Uiso 1 1 calc R . .
H33C H 0.6784 0.0405 0.1875 0.124 Uiso 1 1 calc R . .
C34 C 0.19304(12) 0.36155(16) 0.08001(12) 0.0369(6) Uani 1 1 d . . .
C35 C 0.16620(13) 0.31346(18) 0.13389(13) 0.0451(7) Uani 1 1 d . . .
C36 C 0.13467(14) 0.23191(19) 0.11957(15) 0.0529(7) Uani 1 1 d . . .
H36 H 0.1174 0.1986 0.1560 0.063 Uiso 1 1 calc R . .
C37 C 0.12791(14) 0.19806(18) 0.05302(16) 0.0522(7) Uani 1 1 d . . .
C38 C 0.15186(13) 0.24604(18) -0.00106(15) 0.0484(7) Uani 1 1 d . . .
H38 H 0.1461 0.2232 -0.0470 0.058 Uiso 1 1 calc R . .
C39 C 0.18478(12) 0.32896(17) 0.01261(13) 0.0410(6) Uani 1 1 d . . .
C40 C 0.20759(15) 0.38215(18) -0.04640(13) 0.0505(7) Uani 1 1 d . . .
H40A H 0.1697 0.4267 -0.0600 0.076 Uiso 1 1 calc R . .
H40B H 0.2130 0.3434 -0.0860 0.076 Uiso 1 1 calc R . .
H40C H 0.2550 0.4111 -0.0319 0.076 Uiso 1 1 calc R . .
C41 C 0.17027(15) 0.3510(2) 0.20683(13) 0.0556(8) Uani 1 1 d . . .
H41A H 0.1438 0.3121 0.2360 0.083 Uiso 1 1 calc R . .
H41B H 0.1473 0.4095 0.2051 0.083 Uiso 1 1 calc R . .
H41C H 0.2223 0.3558 0.2264 0.083 Uiso 1 1 calc R . .
C42 C 0.0901(2) 0.0772(2) -0.02078(19) 0.0820(11) Uani 1 1 d . . .
H42A H 0.0575 0.1118 -0.0542 0.123 Uiso 1 1 calc R . .
H42B H 0.0702 0.0175 -0.0182 0.123 Uiso 1 1 calc R . .
H42C H 0.1399 0.0746 -0.0357 0.123 Uiso 1 1 calc R . .
C43 C 0.19712(11) 0.68788(15) 0.12299(12) 0.0324(6) Uani 1 1 d . . .
C44 C 0.17599(12) 0.72128(16) 0.18495(12) 0.0366(6) Uani 1 1 d . . .
C45 C 0.14193(12) 0.80381(17) 0.18455(13) 0.0399(6) Uani 1 1 d . . .
H45 H 0.1271 0.8272 0.2263 0.048 Uiso 1 1 calc R . .
C46 C 0.12979(12) 0.85156(16) 0.12348(13) 0.0398(6) Uani 1 1 d . . .
C47 C 0.14894(13) 0.81724(17) 0.06228(13) 0.0420(6) Uani 1 1 d . . .
H47 H 0.1384 0.8495 0.0204 0.050 Uiso 1 1 calc R . .
C48 C 0.18350(12) 0.73612(17) 0.06117(13) 0.0387(6) Uani 1 1 d . . .
C49 C 0.20517(14) 0.7004(2) -0.00593(13) 0.0505(7) Uani 1 1 d . . .
H49A H 0.1698 0.6548 -0.0236 0.076 Uiso 1 1 calc R . .
H49B H 0.2550 0.6749 0.0020 0.076 Uiso 1 1 calc R . .
H49C H 0.2049 0.7480 -0.0400 0.076 Uiso 1 1 calc R . .
C50 C 0.18935(14) 0.66895(18) 0.25083(12) 0.0447(6) Uani 1 1 d . . .
H50A H 0.1633 0.6126 0.2448 0.067 Uiso 1 1 calc R . .
H50B H 0.1709 0.7018 0.2889 0.067 Uiso 1 1 calc R . .
H50C H 0.2427 0.6583 0.2618 0.067 Uiso 1 1 calc R . .
C51 C 0.08853(16) 0.97677(18) 0.18033(14) 0.0540(7) Uani 1 1 d . . .
H51A H 0.0517 0.9458 0.2046 0.081 Uiso 1 1 calc R . .
H51B H 0.0718 1.0372 0.1703 0.081 Uiso 1 1 calc R . .
H51C H 0.1361 0.9778 0.2097 0.081 Uiso 1 1 calc R . .
C52 C 0.66068(13) 0.79676(18) 0.18017(14) 0.0454(7) Uani 1 1 d . . .
H52 H 0.6803 0.8321 0.1461 0.054 Uiso 1 1 calc R . .
C61 C 0.01459(13) 0.6263(2) -0.08349(15) 0.0517(7) Uani 1 1 d . . .
H61 H 0.0194 0.6624 -0.1227 0.062 Uiso 1 1 calc R . .
C62 C 0.01312(13) 0.66362(19) -0.02091(15) 0.0500(7) Uani 1 1 d . . .
H62 H 0.0176 0.7257 -0.0168 0.060 Uiso 1 1 calc R . .
C63 C 0.00501(12) 0.61257(19) 0.03999(14) 0.0442(7) Uani 1 1 d . . .
C64 C 0.00356(13) 0.6500(2) 0.10560(15) 0.0503(7) Uani 1 1 d . . .
H64 H 0.0082 0.7119 0.1109 0.060 Uiso 1 1 calc R . .
C65 C -0.00450(14) 0.5988(2) 0.16256(15) 0.0569(8) Uani 1 1 d . . .
H65 H -0.0060 0.6258 0.2066 0.068 Uiso 1 1 calc R . .
C66 C -0.01056(14) 0.5079(2) 0.15647(15) 0.0547(8) Uani 1 1 d . . .
H66 H -0.0158 0.4732 0.1964 0.066 Uiso 1 1 calc R . .
C67 C -0.00901(13) 0.46724(19) 0.09217(14) 0.0455(7) Uani 1 1 d . . .
C68 C -0.00148(12) 0.52002(18) 0.03320(12) 0.0419(6) Uani 1 1 d . . .
C71 C 0.6882(2) 0.9874(2) 0.9016(2) 0.0586(11) Uani 0.794(4) 1 d PD A 1
H71A H 0.6686 0.9761 0.8526 0.070 Uiso 0.794(4) 1 calc PR A 1
H71B H 0.7429 0.9858 0.9041 0.070 Uiso 0.794(4) 1 calc PR A 1
C72 C 0.6643(2) 0.9121(3) 0.9445(3) 0.0709(13) Uani 0.794(4) 1 d PD A 1
H72A H 0.6867 0.9214 0.9929 0.085 Uiso 0.794(4) 1 calc PR A 1
H72B H 0.6865 0.8577 0.9277 0.085 Uiso 0.794(4) 1 calc PR A 1
C73 C 0.5815(3) 0.8950(3) 0.9464(2) 0.0682(13) Uani 0.794(4) 1 d PD A 1
H73A H 0.5755 0.8351 0.9650 0.082 Uiso 0.794(4) 1 calc PR A 1
H73B H 0.5629 0.9370 0.9793 0.082 Uiso 0.794(4) 1 calc PR A 1
C74 C 0.5336(2) 0.9024(3) 0.8781(2) 0.0537(13) Uani 0.794(4) 1 d P A 1
H74A H 0.5657 0.8932 0.8406 0.064 Uiso 0.794(4) 1 calc PR A 1
H74B H 0.4975 0.8534 0.8754 0.064 Uiso 0.794(4) 1 calc PR A 1
C75 C 0.4914(2) 0.9850(2) 0.8626(2) 0.0555(11) Uani 0.794(4) 1 d P A 1
H75A H 0.4593 0.9940 0.9001 0.067 Uiso 0.794(4) 1 calc PR A 1
H75B H 0.4582 0.9757 0.8192 0.067 Uiso 0.794(4) 1 calc PR A 1
C76 C 0.5342(2) 1.0708(3) 0.8546(2) 0.0569(11) Uani 0.794(4) 1 d P A 1
H76A H 0.5655 1.0631 0.8163 0.068 Uiso 0.794(4) 1 calc PR A 1
H76B H 0.4979 1.1179 0.8405 0.068 Uiso 0.794(4) 1 calc PR A 1
C77 C 0.5831(2) 1.1014(3) 0.9181(2) 0.0559(10) Uani 0.794(4) 1 d P A 1
H77A H 0.5648 1.0746 0.9596 0.067 Uiso 0.794(4) 1 calc PR A 1
H77B H 0.5777 1.1659 0.9221 0.067 Uiso 0.794(4) 1 calc PR A 1
C78 C 0.66600(19) 1.0799(2) 0.9194(2) 0.0537(11) Uani 0.794(4) 1 d P A 1
H78A H 0.6870 1.1205 0.8868 0.064 Uiso 0.794(4) 1 calc PR A 1
H78B H 0.6902 1.0936 0.9665 0.064 Uiso 0.794(4) 1 calc PR A 1
C71A C 0.7186(6) 0.9993(10) 0.9469(8) 0.093(6) Uiso 0.206(4) 1 d PD A 2
H71A H 0.7696 0.9859 0.9367 0.111 Uiso 0.206(4) 1 calc PR A 2
H71B H 0.7223 1.0454 0.9833 0.111 Uiso 0.206(4) 1 calc PR A 2
C72A C 0.6872(6) 0.9183(9) 0.9764(8) 0.079(7) Uiso 0.206(4) 1 d PD A 2
H72A H 0.7224 0.8973 1.0158 0.095 Uiso 0.206(4) 1 calc PR A 2
H72B H 0.6833 0.8718 0.9404 0.095 Uiso 0.206(4) 1 calc PR A 2
C73A C 0.6116(6) 0.9309(10) 1.0016(7) 0.070(5) Uiso 0.206(4) 1 d PD A 2
H73A H 0.6121 0.9033 1.0479 0.084 Uiso 0.206(4) 1 calc PR A 2
H73B H 0.6029 0.9947 1.0072 0.084 Uiso 0.206(4) 1 calc PR A 2
C74A C 0.5474(8) 0.8929(13) 0.9540(9) 0.101(10) Uiso 0.206(4) 1 d PD A 2
H74A H 0.5002 0.9137 0.9695 0.121 Uiso 0.206(4) 1 calc PR A 2
H74B H 0.5485 0.8280 0.9581 0.121 Uiso 0.206(4) 1 calc PR A 2
C75A C 0.5490(15) 0.9179(12) 0.8781(8) 0.19(2) Uiso 0.206(4) 1 d PD A 2
H75A H 0.5105 0.8836 0.8495 0.232 Uiso 0.206(4) 1 calc PR A 2
H75B H 0.5977 0.9011 0.8637 0.232 Uiso 0.206(4) 1 calc PR A 2
C76A C 0.5360(7) 1.0152(13) 0.8631(9) 0.089(7) Uiso 0.206(4) 1 d PD A 2
H76A H 0.4912 1.0342 0.8840 0.107 Uiso 0.206(4) 1 calc PR A 2
H76B H 0.5261 1.0235 0.8122 0.107 Uiso 0.206(4) 1 calc PR A 2
C77A C 0.6007(8) 1.0742(10) 0.8907(11) 0.102(9) Uiso 0.206(4) 1 d PD A 2
H77A H 0.5953 1.1314 0.8663 0.123 Uiso 0.206(4) 1 calc PR A 2
H77B H 0.5978 1.0853 0.9406 0.123 Uiso 0.206(4) 1 calc PR A 2
C78A C 0.6765(6) 1.0371(11) 0.8821(7) 0.060(5) Uiso 0.206(4) 1 d PD A 2
H78A H 0.6706 0.9904 0.8464 0.072 Uiso 0.206(4) 1 calc PR A 2
H78B H 0.7069 1.0844 0.8645 0.072 Uiso 0.206(4) 1 calc PR 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
C20 O1 C24 116.7(2) . . ?
C33 O2 C28 115.9(3) . . ?
C37 O3 C42 117.2(3) . . ?
C46 O4 C51 116.6(2) . . ?
C2 C1 C11 118.9(2) . . ?
C2 C1 C17 120.7(2) . . ?
C11 C1 C17 120.4(2) . . ?
C3 C2 C1 123.3(2) . . ?
C3 C2 H2 118.4 . . ?
C1 C2 H2 118.4 . . ?
C2 C3 C12 119.1(2) . . ?
C2 C3 C25 120.8(2) . . ?
C12 C3 C25 120.0(2) . . ?
C5 C4 C12 121.8(2) . . ?
C5 C4 H4 119.1 . . ?
C12 C4 H4 119.1 . . ?
C4 C5 C13 121.9(2) . . ?
C4 C5 H5 119.1 . . ?
C13 C5 H5 119.1 . . ?
C7 C6 C13 119.1(2) . . ?
C7 C6 C34 122.0(2) . . ?
C13 C6 C34 118.9(2) . . ?
C8 C7 C6 122.8(2) . . ?
C8 C7 H7 118.6 . . ?
C6 C7 H7 118.6 . . ?
C7 C8 C14 119.0(2) . . ?
C7 C8 C43 121.0(2) . . ?
C14 C8 C43 120.0(2) . . ?
C10 C9 C14 122.0(2) . . ?
C10 C9 H9 119.0 . . ?
C14 C9 H9 119.0 . . ?
C9 C10 C11 121.8(2) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C1 C11 C16 119.2(2) . . ?
C1 C11 C10 122.7(2) . . ?
C16 C11 C10 118.09(19) . . ?
C3 C12 C16 119.1(2) . . ?
C3 C12 C4 122.4(2) . . ?
C16 C12 C4 118.5(2) . . ?
C6 C13 C15 119.4(2) . . ?
C6 C13 C5 122.4(2) . . ?
C15 C13 C5 118.15(19) . . ?
C8 C14 C15 119.7(2) . . ?
C8 C14 C9 122.0(2) . . ?
C15 C14 C9 118.30(19) . . ?
C13 C15 C14 120.05(19) . . ?
C13 C15 C16 120.1(2) . . ?
C14 C15 C16 119.8(2) . . ?
C12 C16 C11 120.41(19) . . ?
C12 C16 C15 119.5(2) . . ?
C11 C16 C15 120.1(2) . . ?
C18 C17 C21 119.3(2) . . ?
C18 C17 C1 120.6(2) . . ?
C21 C17 C1 120.2(2) . . ?
C17 C18 C19 119.5(2) . . ?
C17 C18 C23 120.7(2) . . ?
C19 C18 C23 119.7(2) . . ?
C20 C19 C18 120.8(2) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C52 119.9(2) . . ?
C19 C20 O1 124.6(2) . . ?
C52 C20 O1 115.5(2) . . ?
C52 C21 C17 119.4(2) . . ?
C52 C21 C22 120.4(2) . . ?
C17 C21 C22 120.1(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O1 C24 H24A 109.5 . . ?
O1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 120.0(2) . . ?
C26 C25 C3 121.5(2) . . ?
C30 C25 C3 118.5(2) . . ?
C25 C26 C27 119.1(2) . . ?
C25 C26 C32 120.5(2) . . ?
C27 C26 C32 120.4(2) . . ?
C28 C27 C26 119.8(3) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C29 C28 C27 121.0(2) . . ?
C29 C28 O2 114.5(3) . . ?
C27 C28 O2 124.5(3) . . ?
C28 C29 C30 121.3(3) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C29 C30 C25 118.9(2) . . ?
C29 C30 C31 120.0(2) . . ?
C25 C30 C31 121.1(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C26 C32 H32A 109.5 . . ?
C26 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C26 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O2 C33 H33A 109.5 . . ?
O2 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O2 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C39 C34 C35 120.2(2) . . ?
C39 C34 C6 121.2(2) . . ?
C35 C34 C6 118.5(2) . . ?
C36 C35 C34 119.2(2) . . ?
C36 C35 C41 120.1(2) . . ?
C34 C35 C41 120.7(2) . . ?
C35 C36 C37 120.9(3) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
O3 C37 C36 115.2(3) . . ?
O3 C37 C38 124.3(3) . . ?
C36 C37 C38 120.5(2) . . ?
C37 C38 C39 119.5(3) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
C34 C39 C38 119.7(2) . . ?
C34 C39 C40 121.0(2) . . ?
C38 C39 C40 119.2(2) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C35 C41 H41A 109.5 . . ?
C35 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C35 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O3 C42 H42A 109.5 . . ?
O3 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O3 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C48 120.3(2) . . ?
C44 C43 C8 120.9(2) . . ?
C48 C43 C8 118.7(2) . . ?
C43 C44 C45 119.0(2) . . ?
C43 C44 C50 120.3(2) . . ?
C45 C44 C50 120.7(2) . . ?
C46 C45 C44 120.2(2) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
O4 C46 C47 115.0(2) . . ?
O4 C46 C45 124.5(2) . . ?
C47 C46 C45 120.4(2) . . ?
C46 C47 C48 120.7(2) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C47 C48 C43 119.3(2) . . ?
C47 C48 C49 119.9(2) . . ?
C43 C48 C49 120.8(2) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C44 C50 H50A 109.5 . . ?
C44 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C44 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O4 C51 H51A 109.5 . . ?
O4 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
O4 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C20 C52 C21 121.0(3) . . ?
C20 C52 H52 119.5 . . ?
C21 C52 H52 119.5 . . ?
C62 C61 C67 121.1(3) . 3_565 ?
C62 C61 H61 119.4 . . ?
C67 C61 H61 119.4 3_565 . ?
C61 C62 C63 121.9(3) . . ?
C61 C62 H62 119.0 . . ?
C63 C62 H62 119.0 . . ?
C64 C63 C68 118.7(3) . . ?
C64 C63 C62 122.9(3) . . ?
C68 C63 C62 118.5(2) . . ?
C65 C64 C63 121.1(3) . . ?
C65 C64 H64 119.5 . . ?
C63 C64 H64 119.5 . . ?
C64 C65 C66 120.7(3) . . ?
C64 C65 H65 119.7 . . ?
C66 C65 H65 119.7 . . ?
C65 C66 C67 120.5(3) . . ?
C65 C66 H66 119.8 . . ?
C67 C66 H66 119.8 . . ?
C66 C67 C68 118.9(3) . . ?
C66 C67 C61 122.4(3) . 3_565 ?
C68 C67 C61 118.7(2) . 3_565 ?
C67 C68 C63 120.2(2) . . ?
C67 C68 C68 120.1(3) . 3_565 ?
C63 C68 C68 119.7(3) . 3_565 ?
C72 C71 C78 118.8(3) . . ?
C72 C71 H71A 107.6 . . ?
C78 C71 H71A 107.6 . . ?
C72 C71 H71B 107.6 . . ?
C78 C71 H71B 107.6 . . ?
H71A C71 H71B 107.1 . . ?
C71 C72 C73 119.0(3) . . ?
C71 C72 H72A 107.6 . . ?
C73 C72 H72A 107.6 . . ?
C71 C72 H72B 107.6 . . ?
C73 C72 H72B 107.6 . . ?
H72A C72 H72B 107.0 . . ?
C74 C73 C72 116.1(4) . . ?
C74 C73 H73A 108.3 . . ?
C72 C73 H73A 108.3 . . ?
C74 C73 H73B 108.3 . . ?
C72 C73 H73B 108.3 . . ?
H73A C73 H73B 107.4 . . ?
C75 C74 C73 118.4(3) . . ?
C75 C74 H74A 107.7 . . ?
C73 C74 H74A 107.7 . . ?
C75 C74 H74B 107.7 . . ?
C73 C74 H74B 107.7 . . ?
H74A C74 H74B 107.1 . . ?
C74 C75 C76 119.0(3) . . ?
C74 C75 H75A 107.6 . . ?
C76 C75 H75A 107.6 . . ?
C74 C75 H75B 107.6 . . ?
C76 C75 H75B 107.6 . . ?
H75A C75 H75B 107.0 . . ?
C77 C76 C75 115.9(3) . . ?
C77 C76 H76A 108.3 . . ?
C75 C76 H76A 108.3 . . ?
C77 C76 H76B 108.3 . . ?
C75 C76 H76B 108.3 . . ?
H76A C76 H76B 107.4 . . ?
C76 C77 C78 115.6(4) . . ?
C76 C77 H77A 108.4 . . ?
C78 C77 H77A 108.4 . . ?
C76 C77 H77B 108.4 . . ?
C78 C77 H77B 108.4 . . ?
H77A C77 H77B 107.4 . . ?
C71 C78 C77 118.6(3) . . ?
C71 C78 H78A 107.7 . . ?
C77 C78 H78A 107.7 . . ?
C71 C78 H78B 107.7 . . ?
C77 C78 H78B 107.7 . . ?
H78A C78 H78B 107.1 . . ?
C72A C71A C78A 116.9(8) . . ?
C72A C71A H71A 108.1 . . ?
C78A C71A H71A 108.1 . . ?
C72A C71A H71B 108.1 . . ?
C78A C71A H71B 108.1 . . ?
H71A C71A H71B 107.3 . . ?
C71A C72A C73A 114.4(7) . . ?
C71A C72A H72A 108.7 . . ?
C73A C72A H72A 108.7 . . ?
C71A C72A H72B 108.7 . . ?
C73A C72A H72B 108.7 . . ?
H72A C72A H72B 107.6 . . ?
C74A C73A C72A 114.6(7) . . ?
C74A C73A H73A 108.6 . . ?
C72A C73A H73A 108.6 . . ?
C74A C73A H73B 108.6 . . ?
C72A C73A H73B 108.6 . . ?
H73A C73A H73B 107.6 . . ?
C73A C74A C75A 113.4(7) . . ?
C73A C74A H74A 108.9 . . ?
C75A C74A H74A 108.9 . . ?
C73A C74A H74B 108.9 . . ?
C75A C74A H74B 108.9 . . ?
H74A C74A H74B 107.7 . . ?
C74A C75A C76A 114.1(8) . . ?
C74A C75A H75A 108.7 . . ?
C76A C75A H75A 108.7 . . ?
C74A C75A H75B 108.7 . . ?
C76A C75A H75B 108.7 . . ?
H75A C75A H75B 107.6 . . ?
C75A C76A C77A 114.1(7) . . ?
C75A C76A H76A 108.7 . . ?
C77A C76A H76A 108.7 . . ?
C75A C76A H76B 108.7 . . ?
C77A C76A H76B 108.7 . . ?
H76A C76A H76B 107.6 . . ?
C78A C77A C76A 114.6(7) . . ?
C78A C77A H77A 108.6 . . ?
C76A C77A H77A 108.6 . . ?
C78A C77A H77B 108.6 . . ?
C76A C77A H77B 108.6 . . ?
H77A C77A H77B 107.6 . . ?
C71A C78A C77A 115.7(8) . . ?
C71A C78A H78A 108.4 . . ?
C77A C78A H78A 108.4 . . ?
C71A C78A H78B 108.4 . . ?
C77A C78A H78B 108.4 . . ?
H78A C78A H78B 107.4 . . ?
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 C20 1.385(3) . ?
O1 C24 1.404(3) . ?
O2 C33 1.376(3) . ?
O2 C28 1.396(3) . ?
O3 C37 1.378(3) . ?
O3 C42 1.413(4) . ?
O4 C46 1.374(3) . ?
O4 C51 1.404(3) . ?
C1 C2 1.386(3) . ?
C1 C11 1.409(3) . ?
C1 C17 1.495(3) . ?
C2 C3 1.385(3) . ?
C2 H2 0.9500 . ?
C3 C12 1.412(3) . ?
C3 C25 1.493(3) . ?
C4 C5 1.335(3) . ?
C4 C12 1.432(3) . ?
C4 H4 0.9500 . ?
C5 C13 1.435(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.390(3) . ?
C6 C13 1.411(3) . ?
C6 C34 1.497(3) . ?
C7 C8 1.386(3) . ?
C7 H7 0.9500 . ?
C8 C14 1.408(3) . ?
C8 C43 1.496(3) . ?
C9 C10 1.346(3) . ?
C9 C14 1.432(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.432(3) . ?
C10 H10 0.9500 . ?
C11 C16 1.426(3) . ?
C12 C16 1.419(3) . ?
C13 C15 1.418(3) . ?
C14 C15 1.421(3) . ?
C15 C16 1.436(3) . ?
C17 C18 1.397(3) . ?
C17 C21 1.406(3) . ?
C18 C19 1.398(3) . ?
C18 C23 1.497(4) . ?
C19 C20 1.366(4) . ?
C19 H19 0.9500 . ?
C20 C52 1.379(3) . ?
C21 C52 1.382(3) . ?
C21 C22 1.510(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.394(3) . ?
C25 C30 1.416(3) . ?
C26 C27 1.401(4) . ?
C26 C32 1.495(4) . ?
C27 C28 1.386(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.354(4) . ?
C29 C30 1.379(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.503(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C39 1.389(3) . ?
C34 C35 1.406(3) . ?
C35 C36 1.381(4) . ?
C35 C41 1.519(4) . ?
C36 C37 1.381(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.386(4) . ?
C38 C39 1.408(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.496(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.396(3) . ?
C43 C48 1.403(3) . ?
C44 C45 1.399(3) . ?
C44 C50 1.501(3) . ?
C45 C46 1.385(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.375(3) . ?
C47 C48 1.385(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.501(3) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52 0.9500 . ?
C61 C62 1.342(4) . ?
C61 C67 1.435(4) 3_565 ?
C61 H61 0.9500 . ?
C62 C63 1.434(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.396(4) . ?
C63 C68 1.417(4) . ?
C64 C65 1.371(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.392(4) . ?
C65 H65 0.9500 . ?
C66 C67 1.394(4) . ?
C66 H66 0.9500 . ?
C67 C68 1.415(3) . ?
C67 C61 1.435(4) 3_565 ?
C68 C68 1.430(5) 3_565 ?
C71 C72 1.507(5) . ?
C71 C78 1.514(5) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.528(5) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.504(5) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.483(5) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.536(5) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C77 1.508(5) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.536(5) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C71A C72A 1.497(8) . ?
C71A C78A 1.508(8) . ?
C71A H71A 0.9900 . ?
C71A H71B 0.9900 . ?
C72A C73A 1.520(8) . ?
C72A H72A 0.9900 . ?
C72A H72B 0.9900 . ?
C73A C74A 1.517(8) . ?
C73A H73A 0.9900 . ?
C73A H73B 0.9900 . ?
C74A C75A 1.522(8) . ?
C74A H74A 0.9900 . ?
C74A H74B 0.9900 . ?
C75A C76A 1.522(8) . ?
C75A H75A 0.9900 . ?
C75A H75B 0.9900 . ?
C76A C77A 1.525(8) . ?
C76A H76A 0.9900 . ?
C76A H76B 0.9900 . ?
C77A C78A 1.512(8) . ?
C77A H77A 0.9900 . ?
C77A H77B 0.9900 . ?
C78A H78A 0.9900 . ?
C78A H78B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 C1 C2 C3 0.1(4) . . . . ?
C17 C1 C2 C3 -178.0(2) . . . . ?
C1 C2 C3 C12 -1.0(4) . . . . ?
C1 C2 C3 C25 175.6(2) . . . . ?
C12 C4 C5 C13 0.7(4) . . . . ?
C13 C6 C7 C8 -0.4(4) . . . . ?
C34 C6 C7 C8 177.1(2) . . . . ?
C6 C7 C8 C14 -0.3(3) . . . . ?
C6 C7 C8 C43 177.7(2) . . . . ?
C14 C9 C10 C11 0.7(3) . . . . ?
C2 C1 C11 C16 0.9(3) . . . . ?
C17 C1 C11 C16 179.0(2) . . . . ?
C2 C1 C11 C10 -179.5(2) . . . . ?
C17 C1 C11 C10 -1.4(3) . . . . ?
C9 C10 C11 C1 -179.7(2) . . . . ?
C9 C10 C11 C16 -0.1(3) . . . . ?
C2 C3 C12 C16 0.8(3) . . . . ?
C25 C3 C12 C16 -175.8(2) . . . . ?
C2 C3 C12 C4 -178.5(2) . . . . ?
C25 C3 C12 C4 4.9(3) . . . . ?
C5 C4 C12 C3 179.4(2) . . . . ?
C5 C4 C12 C16 0.1(3) . . . . ?
C7 C6 C13 C15 0.9(3) . . . . ?
C34 C6 C13 C15 -176.7(2) . . . . ?
C7 C6 C13 C5 179.8(2) . . . . ?
C34 C6 C13 C5 2.2(3) . . . . ?
C4 C5 C13 C6 -179.8(2) . . . . ?
C4 C5 C13 C15 -0.8(3) . . . . ?
C7 C8 C14 C15 0.5(3) . . . . ?
C43 C8 C14 C15 -177.5(2) . . . . ?
C7 C8 C14 C9 -179.8(2) . . . . ?
C43 C8 C14 C9 2.2(3) . . . . ?
C10 C9 C14 C8 179.4(2) . . . . ?
C10 C9 C14 C15 -0.9(3) . . . . ?
C6 C13 C15 C14 -0.7(3) . . . . ?
C5 C13 C15 C14 -179.7(2) . . . . ?
C6 C13 C15 C16 179.1(2) . . . . ?
C5 C13 C15 C16 0.2(3) . . . . ?
C8 C14 C15 C13 0.0(3) . . . . ?
C9 C14 C15 C13 -179.7(2) . . . . ?
C8 C14 C15 C16 -179.83(19) . . . . ?
C9 C14 C15 C16 0.5(3) . . . . ?
C3 C12 C16 C11 0.2(3) . . . . ?
C4 C12 C16 C11 179.5(2) . . . . ?
C3 C12 C16 C15 179.90(19) . . . . ?
C4 C12 C16 C15 -0.8(3) . . . . ?
C1 C11 C16 C12 -1.0(3) . . . . ?
C10 C11 C16 C12 179.4(2) . . . . ?
C1 C11 C16 C15 179.2(2) . . . . ?
C10 C11 C16 C15 -0.4(3) . . . . ?
C13 C15 C16 C12 0.6(3) . . . . ?
C14 C15 C16 C12 -179.6(2) . . . . ?
C13 C15 C16 C11 -179.6(2) . . . . ?
C14 C15 C16 C11 0.2(3) . . . . ?
C2 C1 C17 C18 -91.1(3) . . . . ?
C11 C1 C17 C18 90.9(3) . . . . ?
C2 C1 C17 C21 89.5(3) . . . . ?
C11 C1 C17 C21 -88.6(3) . . . . ?
C21 C17 C18 C19 0.7(3) . . . . ?
C1 C17 C18 C19 -178.7(2) . . . . ?
C21 C17 C18 C23 -179.6(2) . . . . ?
C1 C17 C18 C23 0.9(3) . . . . ?
C17 C18 C19 C20 0.1(4) . . . . ?
C23 C18 C19 C20 -179.5(2) . . . . ?
C18 C19 C20 C52 -1.3(4) . . . . ?
C18 C19 C20 O1 179.1(2) . . . . ?
C24 O1 C20 C19 -5.5(4) . . . . ?
C24 O1 C20 C52 174.9(2) . . . . ?
C18 C17 C21 C52 -0.4(3) . . . . ?
C1 C17 C21 C52 179.1(2) . . . . ?
C18 C17 C21 C22 -178.3(2) . . . . ?
C1 C17 C21 C22 1.2(3) . . . . ?
C2 C3 C25 C26 78.7(3) . . . . ?
C12 C3 C25 C26 -104.7(3) . . . . ?
C2 C3 C25 C30 -101.5(3) . . . . ?
C12 C3 C25 C30 75.0(3) . . . . ?
C30 C25 C26 C27 -0.2(3) . . . . ?
C3 C25 C26 C27 179.6(2) . . . . ?
C30 C25 C26 C32 179.7(2) . . . . ?
C3 C25 C26 C32 -0.5(3) . . . . ?
C25 C26 C27 C28 -0.9(4) . . . . ?
C32 C26 C27 C28 179.2(2) . . . . ?
C26 C27 C28 C29 0.9(4) . . . . ?
C26 C27 C28 O2 178.4(2) . . . . ?
C33 O2 C28 C29 -173.5(3) . . . . ?
C33 O2 C28 C27 8.9(4) . . . . ?
C27 C28 C29 C30 0.1(4) . . . . ?
O2 C28 C29 C30 -177.6(2) . . . . ?
C28 C29 C30 C25 -1.1(4) . . . . ?
C28 C29 C30 C31 176.0(2) . . . . ?
C26 C25 C30 C29 1.1(3) . . . . ?
C3 C25 C30 C29 -178.6(2) . . . . ?
C26 C25 C30 C31 -175.9(2) . . . . ?
C3 C25 C30 C31 4.4(3) . . . . ?
C7 C6 C34 C39 97.4(3) . . . . ?
C13 C6 C34 C39 -85.0(3) . . . . ?
C7 C6 C34 C35 -86.9(3) . . . . ?
C13 C6 C34 C35 90.7(3) . . . . ?
C39 C34 C35 C36 2.9(3) . . . . ?
C6 C34 C35 C36 -172.8(2) . . . . ?
C39 C34 C35 C41 -175.9(2) . . . . ?
C6 C34 C35 C41 8.4(3) . . . . ?
C34 C35 C36 C37 -1.3(4) . . . . ?
C41 C35 C36 C37 177.5(2) . . . . ?
C42 O3 C37 C36 -175.9(3) . . . . ?
C42 O3 C37 C38 6.7(4) . . . . ?
C35 C36 C37 O3 -178.4(2) . . . . ?
C35 C36 C37 C38 -0.9(4) . . . . ?
O3 C37 C38 C39 178.7(2) . . . . ?
C36 C37 C38 C39 1.4(4) . . . . ?
C35 C34 C39 C38 -2.3(3) . . . . ?
C6 C34 C39 C38 173.2(2) . . . . ?
C35 C34 C39 C40 175.2(2) . . . . ?
C6 C34 C39 C40 -9.2(3) . . . . ?
C37 C38 C39 C34 0.2(4) . . . . ?
C37 C38 C39 C40 -177.4(2) . . . . ?
C7 C8 C43 C44 97.9(3) . . . . ?
C14 C8 C43 C44 -84.1(3) . . . . ?
C7 C8 C43 C48 -84.5(3) . . . . ?
C14 C8 C43 C48 93.5(3) . . . . ?
C48 C43 C44 C45 -0.7(3) . . . . ?
C8 C43 C44 C45 176.8(2) . . . . ?
C48 C43 C44 C50 178.9(2) . . . . ?
C8 C43 C44 C50 -3.5(3) . . . . ?
C43 C44 C45 C46 -0.3(3) . . . . ?
C50 C44 C45 C46 -180.0(2) . . . . ?
C51 O4 C46 C47 -169.3(2) . . . . ?
C51 O4 C46 C45 12.4(3) . . . . ?
C44 C45 C46 O4 -179.8(2) . . . . ?
C44 C45 C46 C47 2.0(3) . . . . ?
O4 C46 C47 C48 178.9(2) . . . . ?
C45 C46 C47 C48 -2.8(4) . . . . ?
C46 C47 C48 C43 1.7(3) . . . . ?
C46 C47 C48 C49 -179.0(2) . . . . ?
C44 C43 C48 C47 0.0(3) . . . . ?
C8 C43 C48 C47 -177.5(2) . . . . ?
C44 C43 C48 C49 -179.3(2) . . . . ?
C8 C43 C48 C49 3.1(3) . . . . ?
C19 C20 C52 C21 1.7(4) . . . . ?
O1 C20 C52 C21 -178.7(2) . . . . ?
C17 C21 C52 C20 -0.8(4) . . . . ?
C22 C21 C52 C20 177.1(2) . . . . ?
C67 C61 C62 C63 -0.8(4) 3_565 . . . ?
C61 C62 C63 C64 179.8(2) . . . . ?
C61 C62 C63 C68 0.1(3) . . . . ?
C68 C63 C64 C65 -0.5(3) . . . . ?
C62 C63 C64 C65 179.8(2) . . . . ?
C63 C64 C65 C66 0.8(4) . . . . ?
C64 C65 C66 C67 -0.4(4) . . . . ?
C65 C66 C67 C68 -0.2(4) . . . . ?
C65 C66 C67 C61 179.6(2) . . . 3_565 ?
C66 C67 C68 C63 0.6(3) . . . . ?
C61 C67 C68 C63 -179.3(2) 3_565 . . . ?
C66 C67 C68 C68 179.0(2) . . . 3_565 ?
C61 C67 C68 C68 -0.9(4) 3_565 . . 3_565 ?
C64 C63 C68 C67 -0.2(3) . . . . ?
C62 C63 C68 C67 179.5(2) . . . . ?
C64 C63 C68 C68 -178.6(2) . . . 3_565 ?
C62 C63 C68 C68 1.1(4) . . . 3_565 ?
C78 C71 C72 C73 61.3(5) . . . . ?
C71 C72 C73 C74 42.2(5) . . . . ?
C72 C73 C74 C75 -99.3(5) . . . . ?
C73 C74 C75 C76 64.9(5) . . . . ?
C74 C75 C76 C77 -62.9(5) . . . . ?
C75 C76 C77 C78 99.5(4) . . . . ?
C72 C71 C78 C77 -58.7(5) . . . . ?
C76 C77 C78 C71 -47.7(5) . . . . ?
C78A C71A C72A C73A -63.8(18) . . . . ?
C71A C72A C73A C74A 104.6(12) . . . . ?
C72A C73A C74A C75A -48.0(18) . . . . ?
C73A C74A C75A C76A -67.2(19) . . . . ?
C74A C75A C76A C77A 72(2) . . . . ?
C75A C76A C77A C78A 40(2) . . . . ?
C72A C71A C78A C77A 66.6(18) . . . . ?
C76A C77A C78A C71A -103.1(14) . . . . ?
