#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/02/7220286.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_7220286
loop_
_publ_author_name
'Moorthy, Jarugu Narasimha'
'Natarajan, Palani'
'Krishna, Manchugondanahalli S.'
'Nagarajaiah, Honnappa'
'Venugopalan, Paloth'
_publ_section_title
;
 Isomorphous three-component crystals (pseudopolymorphs of binary
 cocrystals) based on lattice inclusion of guests with a
 sterically-rigidified tetraarylpyrene host
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              5307
_journal_paper_doi               10.1039/C5CE00243E
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C45 H61 O2'
_chemical_formula_weight         633.94
_chemical_name_common            tetraarylpyrene
_chemical_name_systematic
; 
 tetraarylpyrene 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-14 deposited with the CCDC.
2015-05-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.790(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.096(4)
_cell_length_b                   11.004(2)
_cell_length_c                   21.653(5)
_cell_measurement_reflns_used    2390
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.69
_cell_measurement_theta_min      2.55
_cell_volume                     3808.2(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 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0651
_diffrn_reflns_av_sigmaI/netI    0.0711
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18819
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blacks
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         6593
_refine_ls_number_restraints     354
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.1871
_refine_ls_R_factor_gt           0.0986
_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)+(0.1495P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2617
_refine_ls_wR_factor_ref         0.3125
_reflns_number_gt                2797
_reflns_number_total             6593
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00243e1.cif
_cod_data_source_block           TPMM_CD_DEC
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7220283--7220287.cif.
;
_cod_original_cell_volume        3808.4(15)
_cod_original_sg_symbol_H-M      P2/n
_cod_database_code               7220286
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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 0.5321(2) -0.2052(4) 0.5411(3) 0.1784(16) Uani 1 1 d . . .
O2 O 0.0406(5) 0.3961(12) 0.8649(5) 0.184(7) Uani 0.432(17) 1 d PD A 1
O2A O 0.0509(4) 0.4829(7) 0.8455(5) 0.160(4) Uani 0.568(17) 1 d PD A 2
C1 C 0.18880(18) -0.0179(3) 0.5798(2) 0.0935(12) Uani 1 1 d . . .
C2 C 0.18689(18) 0.0561(4) 0.6305(2) 0.1029(14) Uani 1 1 d . . .
H2 H 0.2381 0.0720 0.6657 0.123 Uiso 1 1 calc R . .
C3 C 0.11306(18) 0.1097(3) 0.6331(2) 0.0964(12) Uani 1 1 d . . .
C4 C 0.03773(18) 0.0882(3) 0.5799(2) 0.0938(12) Uani 1 1 d . . .
C5 C 0.03807(17) 0.0122(3) 0.5276(2) 0.0929(12) Uani 1 1 d . . .
C6 C 0.11396(17) -0.0418(3) 0.5267(2) 0.0956(12) Uani 1 1 d . . .
C7 C 0.11167(19) -0.1169(3) 0.4726(2) 0.0980(12) Uani 1 1 d . . .
H7 H 0.1623 -0.1518 0.4722 0.118 Uiso 1 1 calc R . .
C8 C -0.04034(18) 0.1402(3) 0.5778(2) 0.0991(12) Uani 1 1 d . . .
H8 H -0.0414 0.1918 0.6126 0.119 Uiso 1 1 calc R . .
C9 C 0.27051(17) -0.0683(3) 0.58191(18) 0.0908(11) Uani 1 1 d . . .
C10 C 0.3193(2) -0.0060(4) 0.5527(2) 0.1169(15) Uani 1 1 d . . .
C11 C 0.3964(2) -0.0525(5) 0.5566(2) 0.1216(15) Uani 1 1 d . . .
H11 H 0.4302 -0.0078 0.5380 0.146 Uiso 1 1 calc R . .
C12 C 0.4252(2) -0.1637(4) 0.5872(2) 0.1130(13) Uani 1 1 d . . .
C13 C 0.3751(2) -0.2247(4) 0.61559(19) 0.0986(12) Uani 1 1 d . . .
H13 H 0.3945 -0.2997 0.6374 0.118 Uiso 1 1 calc R . .
C14 C 0.29806(18) -0.1810(3) 0.61347(18) 0.0879(10) Uani 1 1 d . . .
C15 C 0.2469(2) -0.2497(3) 0.6456(2) 0.1033(12) Uani 1 1 d . . .
H15A H 0.1926 -0.2706 0.6123 0.155 Uiso 1 1 calc R . .
H15B H 0.2383 -0.1991 0.6799 0.155 Uiso 1 1 calc R . .
H15C H 0.2764 -0.3243 0.6656 0.155 Uiso 1 1 calc R . .
C16 C 0.2896(2) 0.1146(5) 0.5183(3) 0.161(2) Uani 1 1 d . . .
H16A H 0.3300 0.1438 0.4989 0.241 Uiso 1 1 calc R . .
H16B H 0.2848 0.1741 0.5504 0.241 Uiso 1 1 calc R . .
H16C H 0.2349 0.1037 0.4833 0.241 Uiso 1 1 calc R . .
C17 C 0.5113(3) -0.2206(7) 0.5965(3) 0.168(3) Uani 1 1 d . . .
H17A H 0.5547 -0.1823 0.6349 0.201 Uiso 1 1 calc R . .
H17B H 0.5099 -0.3085 0.6059 0.201 Uiso 1 1 calc R . .
C18 C 0.4872(4) -0.2948(9) 0.4966(5) 0.252(5) Uani 1 1 d . . .
H18A H 0.5068 -0.3753 0.5149 0.377 Uiso 1 1 calc R . .
H18B H 0.4960 -0.2848 0.4546 0.377 Uiso 1 1 calc R . .
H18C H 0.4275 -0.2869 0.4893 0.377 Uiso 1 1 calc R . .
C19 C 0.11453(17) 0.1838(3) 0.6912(3) 0.0973(13) Uani 1 1 d . . .
C20 C 0.09896(18) 0.1303(3) 0.7433(3) 0.0969(12) Uani 1 1 d . . .
C21 C 0.0992(2) 0.2015(4) 0.7975(3) 0.1083(13) Uani 1 1 d . . .
H21 H 0.0881 0.1638 0.8330 0.130 Uiso 1 1 calc R . .
C22 C 0.1149(2) 0.3233(4) 0.8001(3) 0.1180(16) Uani 1 1 d . A .
C23 C 0.1316(2) 0.3773(4) 0.7489(4) 0.1266(19) Uani 1 1 d . . .
H23 H 0.1433 0.4619 0.7508 0.152 Uiso 1 1 calc R . .
C24 C 0.1320(2) 0.3111(4) 0.6941(3) 0.1226(17) Uani 1 1 d . . .
C25 C 0.1503(3) 0.3668(4) 0.6370(3) 0.148(2) Uani 1 1 d . . .
H25A H 0.1650 0.4526 0.6464 0.222 Uiso 1 1 calc R . .
H25B H 0.1007 0.3602 0.5967 0.222 Uiso 1 1 calc R . .
H25C H 0.1971 0.3237 0.6308 0.222 Uiso 1 1 calc R . .
C26 C 0.0813(2) -0.0037(3) 0.7430(2) 0.1088(13) Uani 1 1 d . . .
H26A H 0.0297 -0.0226 0.7060 0.163 Uiso 1 1 calc R . .
H26B H 0.0747 -0.0263 0.7846 0.163 Uiso 1 1 calc R . .
H26C H 0.1279 -0.0493 0.7380 0.163 Uiso 1 1 calc R . .
C27 C 0.1158(3) 0.4029(5) 0.8558(4) 0.164(2) Uani 1 1 d D . .
H27A H 0.1598 0.3771 0.8953 0.197 Uiso 0.432(17) 1 d PR A .
H27B H 0.1266 0.4856 0.8471 0.197 Uiso 0.432(17) 1 d PR . .
H27C H 0.1174 0.3508 0.8918 0.197 Uiso 0.568(17) 1 d PR . .
H27D H 0.1670 0.4487 0.8699 0.197 Uiso 0.568(17) 1 d PR . .
C28 C -0.0312(4) 0.4415(6) 0.8158(5) 0.218(3) Uani 1 1 d D . .
H28A H -0.0788 0.4302 0.8288 0.326 Uiso 0.432(17) 1 d PR A .
H28B H -0.0237 0.5266 0.8098 0.326 Uiso 0.432(17) 1 d PR . .
H28C H -0.0401 0.3993 0.7751 0.326 Uiso 0.432(17) 1 d PR . .
H28D H -0.0692 0.5077 0.8118 0.326 Uiso 0.568(17) 1 d PR . .
H28E H -0.0388 0.4099 0.7727 0.326 Uiso 0.568(17) 1 d PR . .
H28F H -0.0420 0.3785 0.8424 0.326 Uiso 0.568(17) 1 d PR . .
C29 C -0.1563(8) -0.4361(12) 0.5280(7) 0.166(6) Uani 0.450(9) 1 d PDU B 1
H29A H -0.1819 -0.3586 0.5168 0.200 Uiso 0.450(9) 1 calc PR B 1
C30 C -0.0737(8) -0.4431(14) 0.5653(8) 0.217(10) Uani 0.450(9) 1 d PDU B 1
H30A H -0.0512 -0.5152 0.5892 0.261 Uiso 0.450(9) 1 calc PR B 1
C31 C -0.0179(9) -0.3349(16) 0.5685(7) 0.145(6) Uani 0.450(9) 1 d PDU B 1
H31A H 0.0351 -0.3638 0.5648 0.174 Uiso 0.450(9) 1 calc PR B 1
H31B H -0.0456 -0.2813 0.5303 0.174 Uiso 0.450(9) 1 calc PR B 1
C32 C 0.0016(7) -0.2637(14) 0.6299(7) 0.137(6) Uani 0.450(9) 1 d PDU B 1
H32A H -0.0085 -0.1772 0.6171 0.164 Uiso 0.450(9) 1 calc PR B 1
H32B H 0.0623 -0.2724 0.6548 0.164 Uiso 0.450(9) 1 calc PR B 1
C33 C -0.0433(9) -0.291(2) 0.6770(7) 0.231(12) Uani 0.450(9) 1 d PDU B 1
H33A H -0.0087 -0.2596 0.7212 0.277 Uiso 0.450(9) 1 calc PR B 1
H33B H -0.0473 -0.3799 0.6807 0.277 Uiso 0.450(9) 1 calc PR B 1
C34 C -0.1310(8) -0.2372(12) 0.6586(9) 0.163(6) Uani 0.450(9) 1 d PDU B 1
H34A H -0.1605 -0.2472 0.6105 0.195 Uiso 0.450(9) 1 calc PR B 1
H34B H -0.1260 -0.1490 0.6682 0.195 Uiso 0.450(9) 1 calc PR B 1
C35 C -0.1843(9) -0.2947(19) 0.6948(8) 0.207(10) Uani 0.450(9) 1 d PDU B 1
H35A H -0.1572 -0.3710 0.7160 0.248 Uiso 0.450(9) 1 calc PR B 1
H35B H -0.1855 -0.2388 0.7303 0.248 Uiso 0.450(9) 1 calc PR B 1
C36 C -0.2741(8) -0.3227(15) 0.6503(9) 0.245(10) Uani 0.450(9) 1 d PDU B 1
H36A H -0.3025 -0.3648 0.6768 0.293 Uiso 0.450(9) 1 calc PR B 1
H36B H -0.3038 -0.2450 0.6349 0.293 Uiso 0.450(9) 1 calc PR B 1
C37 C -0.2822(10) -0.4006(14) 0.5901(7) 0.215(12) Uani 0.450(9) 1 d PDU B 1
H37A H -0.3412 -0.3978 0.5596 0.258 Uiso 0.450(9) 1 calc PR B 1
H37B H -0.2476 -0.3637 0.5669 0.258 Uiso 0.450(9) 1 calc PR B 1
C38 C -0.2570(15) -0.5323(13) 0.6041(9) 0.244(11) Uani 0.450(9) 1 d PDU B 1
H38A H -0.2058 -0.5352 0.6442 0.292 Uiso 0.450(9) 1 calc PR B 1
H38B H -0.3017 -0.5745 0.6148 0.292 Uiso 0.450(9) 1 calc PR B 1
C39 C -0.2405(9) -0.6029(11) 0.5511(10) 0.150(6) Uani 0.450(9) 1 d PDU B 1
H39A H -0.2015 -0.6692 0.5734 0.180 Uiso 0.450(9) 1 calc PR B 1
H39B H -0.2940 -0.6421 0.5245 0.180 Uiso 0.450(9) 1 calc PR B 1
C40 C -0.2073(12) -0.5472(17) 0.5046(7) 0.222(11) Uani 0.450(9) 1 d PDU B 1
H40A H -0.2548 -0.5267 0.4639 0.266 Uiso 0.450(9) 1 calc PR B 1
H40B H -0.1725 -0.6081 0.4926 0.266 Uiso 0.450(9) 1 calc PR B 1
C29A C -0.2433(18) -0.468(2) 0.5379(11) 0.42(2) Uani 0.550(9) 1 d PDU B 2
H29C H -0.2468 -0.3908 0.5171 0.506 Uiso 0.550(9) 1 calc PR B 2
C30A C -0.1863(11) -0.5531(15) 0.5478(11) 0.344(17) Uani 0.550(9) 1 d PDU B 2
H30C H -0.1714 -0.6160 0.5800 0.412 Uiso 0.550(9) 1 calc PR B 2
C31A C -0.1507(14) -0.525(2) 0.4948(10) 0.43(2) Uani 0.550(9) 1 d PDU B 2
H31C H -0.1851 -0.4670 0.4614 0.521 Uiso 0.550(9) 1 calc PR B 2
H31D H -0.1398 -0.5993 0.4730 0.521 Uiso 0.550(9) 1 calc PR B 2
C32A C -0.0720(10) -0.4692(12) 0.5428(7) 0.185(7) Uani 0.550(9) 1 d PDU B 2
H32C H -0.0242 -0.5085 0.5350 0.222 Uiso 0.550(9) 1 calc PR B 2
H32D H -0.0687 -0.4936 0.5877 0.222 Uiso 0.550(9) 1 calc PR B 2
C33A C -0.0566(15) -0.3331(14) 0.5448(7) 0.283(13) Uani 0.550(9) 1 d PDU B 2
H33C H -0.0107 -0.3203 0.5277 0.340 Uiso 0.550(9) 1 calc PR B 2
H33D H -0.1073 -0.2965 0.5121 0.340 Uiso 0.550(9) 1 calc PR B 2
C34A C -0.0358(13) -0.2585(11) 0.6057(6) 0.262(13) Uani 0.550(9) 1 d PDU B 2
H34C H -0.0846 -0.2050 0.5994 0.314 Uiso 0.550(9) 1 calc PR B 2
H34D H 0.0110 -0.2048 0.6065 0.314 Uiso 0.550(9) 1 calc PR B 2
C35A C -0.0121(12) -0.3119(16) 0.6748(7) 0.278(14) Uani 0.550(9) 1 d PDU B 2
H35C H 0.0465 -0.2879 0.6998 0.334 Uiso 0.550(9) 1 calc PR B 2
H35D H -0.0127 -0.4014 0.6704 0.334 Uiso 0.550(9) 1 calc PR B 2
C36A C -0.0639(12) -0.280(2) 0.7173(7) 0.280(13) Uani 0.550(9) 1 d PDU B 2
H36C H -0.0406 -0.3269 0.7587 0.336 Uiso 0.550(9) 1 calc PR B 2
H36D H -0.0534 -0.1930 0.7294 0.336 Uiso 0.550(9) 1 calc PR B 2
C37A C -0.1577(12) -0.2979(15) 0.6920(14) 0.302(15) Uani 0.550(9) 1 d PDU B 2
H37C H -0.1808 -0.2499 0.6508 0.362 Uiso 0.550(9) 1 calc PR B 2
H37D H -0.1785 -0.2597 0.7246 0.362 Uiso 0.550(9) 1 calc PR B 2
C38A C -0.1971(10) -0.4230(13) 0.6773(6) 0.190(6) Uani 0.550(9) 1 d PDU B 2
H38C H -0.1581 -0.4769 0.6656 0.228 Uiso 0.550(9) 1 calc PR B 2
H38D H -0.2019 -0.4551 0.7185 0.228 Uiso 0.550(9) 1 calc PR B 2
C39A C -0.2815(10) -0.433(2) 0.6235(11) 0.254(11) Uani 0.550(9) 1 d PDU B 2
H39C H -0.3222 -0.4474 0.6458 0.305 Uiso 0.550(9) 1 calc PR B 2
H39D H -0.2943 -0.3520 0.6027 0.305 Uiso 0.550(9) 1 calc PR B 2
C40A C -0.3017(11) -0.5234(19) 0.5683(12) 0.348(19) Uani 0.550(9) 1 d PDU B 2
H40C H -0.3610 -0.5203 0.5386 0.417 Uiso 0.550(9) 1 calc PR B 2
H40D H -0.2859 -0.6075 0.5839 0.417 Uiso 0.550(9) 1 calc PR B 2
C41 C 0.8192(11) 0.115(3) 0.6881(10) 0.332(13) Uani 0.50 1 d PDU C -1
H41A H 0.8642 0.1128 0.6693 0.398 Uiso 0.50 1 calc PR C -1
H41B H 0.8006 0.2009 0.6850 0.398 Uiso 0.50 1 calc PR C -1
C42 C 0.7466(9) 0.047(2) 0.6391(10) 0.298(11) Uani 0.50 1 d PDU C -1
H42A H 0.7603 0.0410 0.5985 0.358 Uiso 0.50 1 calc PR C -1
H42B H 0.7510 -0.0369 0.6568 0.358 Uiso 0.50 1 calc PR C -1
C43 C 0.6546(9) 0.076(2) 0.6155(7) 0.263(9) Uani 0.50 1 d PDU C -1
H43A H 0.6472 0.1450 0.5843 0.315 Uiso 0.50 1 calc PR C -1
H43B H 0.6264 0.0059 0.5883 0.315 Uiso 0.50 1 calc PR C -1
C44 C 0.6024(8) 0.1079(18) 0.6558(8) 0.240(9) Uani 0.50 1 d PDU C -1
H44A H 0.5437 0.0955 0.6263 0.288 Uiso 0.50 1 calc PR C -1
H44B H 0.6093 0.1966 0.6638 0.288 Uiso 0.50 1 calc PR C -1
C45 C 0.6093(11) 0.0522(16) 0.7213(7) 0.202(7) Uani 0.50 1 d PDU C -1
H45A H 0.5569 0.0060 0.7131 0.242 Uiso 0.50 1 calc PR C -1
H45B H 0.6547 -0.0088 0.7314 0.242 Uiso 0.50 1 calc PR C -1
C46 C 0.6244(9) 0.1220(17) 0.7845(8) 0.200(6) Uani 0.50 1 d PDU C -1
H46A H 0.5884 0.1949 0.7711 0.240 Uiso 0.50 1 calc PR C -1
H46B H 0.5992 0.0714 0.8103 0.240 Uiso 0.50 1 calc PR C -1
C47 C 0.7045(12) 0.167(2) 0.8339(11) 0.261(10) Uani 0.50 1 d PDU C -1
H47A H 0.6932 0.1712 0.8757 0.314 Uiso 0.50 1 calc PR C -1
H47B H 0.7076 0.2530 0.8210 0.314 Uiso 0.50 1 calc PR C -1
C48 C 0.7930(13) 0.123(3) 0.8548(11) 0.348(16) Uani 0.50 1 d PDU C -1
H48A H 0.7895 0.0338 0.8568 0.418 Uiso 0.50 1 calc PR C -1
H48B H 0.8200 0.1510 0.9010 0.418 Uiso 0.50 1 calc PR C -1
C49 C 0.8564(12) 0.148(3) 0.8219(11) 0.354(18) Uani 0.50 1 d PDU C -1
H49A H 0.8532 0.2368 0.8134 0.425 Uiso 0.50 1 calc PR C -1
H49B H 0.9117 0.1338 0.8567 0.425 Uiso 0.50 1 calc PR C -1
C50 C 0.8622(11) 0.092(3) 0.7607(11) 0.323(14) Uani 0.50 1 d PDU C -1
H50A H 0.8515 0.0043 0.7656 0.388 Uiso 0.50 1 calc PR C -1
H50B H 0.9224 0.0970 0.7674 0.388 Uiso 0.50 1 calc PR C -1
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
C17 O1 C18 105.4(6) . .
C27 O2 C28 119.1(8) . .
C27 O2 H27C 41.6 . .
C28 O2 H27C 158.4 . .
C27 O2 H28F 151.8 . .
C28 O2 H28F 41.0 . .
H27C O2 H28F 149.1 . .
C27 O2A C28 119.2(6) . .
C27 O2A H27B 42.2 . .
C28 O2A H27B 149.2 . .
C27 O2A H28B 152.1 . .
C28 O2A H28B 41.2 . .
H27B O2A H28B 139.5 . .
C2 C1 C6 119.3(3) . .
C2 C1 C9 118.9(3) . .
C6 C1 C9 121.8(4) . .
C1 C2 C3 123.6(3) . .
C1 C2 H2 118.2 . .
C3 C2 H2 118.2 . .
C4 C3 C2 117.8(4) . .
C4 C3 C19 121.2(3) . .
C2 C3 C19 120.9(3) . .
C5 C4 C3 119.6(3) . .
C5 C4 C8 118.6(3) . .
C3 C4 C8 121.8(4) . .
C4 C5 C6 121.3(3) . .
C4 C5 C5 121.0(4) . 3_556
C6 C5 C5 117.7(6) . 3_556
C1 C6 C7 122.1(3) . .
C1 C6 C5 118.4(5) . .
C7 C6 C5 119.5(3) . .
C8 C7 C6 122.1(3) 3_556 .
C8 C7 H7 118.9 3_556 .
C6 C7 H7 118.9 . .
C7 C8 C4 121.0(4) 3_556 .
C7 C8 H8 119.5 3_556 .
C4 C8 H8 119.5 . .
C10 C9 C14 120.1(3) . .
C10 C9 C1 120.6(3) . .
C14 C9 C1 119.3(3) . .
C11 C10 C9 119.9(3) . .
C11 C10 C16 119.8(4) . .
C9 C10 C16 120.2(4) . .
C10 C11 C12 121.3(4) . .
C10 C11 H11 119.3 . .
C12 C11 H11 119.3 . .
C13 C12 C11 117.7(3) . .
C13 C12 C17 117.0(4) . .
C11 C12 C17 125.2(4) . .
C14 C13 C12 122.9(4) . .
C14 C13 H13 118.5 . .
C12 C13 H13 118.5 . .
C13 C14 C9 118.0(3) . .
C13 C14 C15 120.8(3) . .
C9 C14 C15 121.1(3) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C10 C16 H16A 109.5 . .
C10 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C10 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O1 C17 C12 111.4(4) . .
O1 C17 H17A 109.3 . .
C12 C17 H17A 109.3 . .
O1 C17 H17B 109.3 . .
C12 C17 H17B 109.3 . .
H17A C17 H17B 108.0 . .
O1 C18 H18A 109.5 . .
O1 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
O1 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C20 C19 C24 118.7(5) . .
C20 C19 C3 120.4(4) . .
C24 C19 C3 121.0(5) . .
C19 C20 C21 120.0(4) . .
C19 C20 C26 120.7(4) . .
C21 C20 C26 119.3(5) . .
C22 C21 C20 121.4(5) . .
C22 C21 H21 119.3 . .
C20 C21 H21 119.3 . .
C21 C22 C23 119.1(5) . .
C21 C22 C27 123.8(6) . .
C23 C22 C27 117.1(5) . .
C22 C23 C24 121.7(5) . .
C22 C23 H23 119.2 . .
C24 C23 H23 119.2 . .
C23 C24 C19 119.1(5) . .
C23 C24 C25 123.3(5) . .
C19 C24 C25 117.6(6) . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C20 C26 H26A 109.5 . .
C20 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C20 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
O2 C27 O2A 46.5(5) . .
O2 C27 C22 110.2(7) . .
O2A C27 C22 118.2(5) . .
O2 C27 H27A 109.4 . .
O2A C27 H27A 131.7 . .
C22 C27 H27A 109.3 . .
O2 C27 H27B 109.5 . .
O2A C27 H27B 63.9 . .
C22 C27 H27B 110.3 . .
H27A C27 H27B 108.1 . .
O2 C27 H27C 66.9 . .
O2A C27 H27C 107.6 . .
C22 C27 H27C 107.2 . .
H27A C27 H27C 46.5 . .
H27B C27 H27C 140.6 . .
O2 C27 H27D 141.1 . .
O2A C27 H27D 107.9 . .
C22 C27 H27D 108.2 . .
H27A C27 H27D 62.3 . .
H27B C27 H27D 49.4 . .
H27C C27 H27D 107.2 . .
O2A C28 O2 45.5(5) . .
O2A C28 H28A 136.5 . .
O2 C28 H28A 109.8 . .
O2A C28 H28B 65.4 . .
O2 C28 H28B 109.1 . .
H28A C28 H28B 109.5 . .
O2A C28 H28C 112.7 . .
O2 C28 H28C 109.6 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
O2A C28 H28D 109.4 . .
O2 C28 H28D 136.3 . .
H28A C28 H28D 60.4 . .
H28B C28 H28D 50.6 . .
H28C C28 H28D 113.8 . .
O2A C28 H28E 109.5 . .
O2 C28 H28E 112.9 . .
H28A C28 H28E 113.7 . .
H28B C28 H28E 101.6 . .
H28C C28 H28E 7.9 . .
H28D C28 H28E 109.5 . .
O2A C28 H28F 109.6 . .
O2 C28 H28F 65.8 . .
H28A C28 H28F 50.7 . .
H28B C28 H28F 148.0 . .
H28C C28 H28F 101.6 . .
H28D C28 H28F 109.5 . .
H28E C28 H28F 109.5 . .
C30 C29 C40 121.2(11) . .
C30 C29 H29A 119.4 . .
C40 C29 H29A 119.4 . .
C29 C30 C31 119.3(11) . .
C29 C30 H30A 120.4 . .
C31 C30 H30A 120.4 . .
C32 C31 C30 113.3(9) . .
C32 C31 H31A 108.9 . .
C30 C31 H31A 108.9 . .
C32 C31 H31B 108.9 . .
C30 C31 H31B 108.9 . .
H31A C31 H31B 107.7 . .
C31 C32 C33 120.0(10) . .
C31 C32 H32A 107.3 . .
C33 C32 H32A 107.3 . .
C31 C32 H32B 107.3 . .
C33 C32 H32B 107.3 . .
H32A C32 H32B 106.9 . .
C32 C33 C34 115.9(10) . .
C32 C33 H33A 108.3 . .
C34 C33 H33A 108.3 . .
C32 C33 H33B 108.3 . .
C34 C33 H33B 108.3 . .
H33A C33 H33B 107.4 . .
C33 C34 C35 114.5(9) . .
C33 C34 H34A 108.6 . .
C35 C34 H34A 108.6 . .
C33 C34 H34B 108.6 . .
C35 C34 H34B 108.6 . .
H34A C34 H34B 107.6 . .
C36 C35 C34 114.0(9) . .
C36 C35 H35A 108.7 . .
C34 C35 H35A 108.7 . .
C36 C35 H35B 108.7 . .
C34 C35 H35B 108.7 . .
H35A C35 H35B 107.6 . .
C37 C36 C35 114.8(8) . .
C37 C36 H36A 108.6 . .
C35 C36 H36A 108.6 . .
C37 C36 H36B 108.6 . .
C35 C36 H36B 108.6 . .
H36A C36 H36B 107.5 . .
C38 C37 C36 115.8(9) . .
C38 C37 H37A 108.3 . .
C36 C37 H37A 108.3 . .
C38 C37 H37B 108.3 . .
C36 C37 H37B 108.3 . .
H37A C37 H37B 107.4 . .
C39 C38 C37 117.6(9) . .
C39 C38 H38A 107.9 . .
C37 C38 H38A 107.9 . .
C39 C38 H38B 107.9 . .
C37 C38 H38B 107.9 . .
H38A C38 H38B 107.2 . .
C40 C39 C38 122.6(8) . .
C40 C39 H39A 106.7 . .
C38 C39 H39A 106.7 . .
C40 C39 H39B 106.7 . .
C38 C39 H39B 106.7 . .
H39A C39 H39B 106.6 . .
C39 C40 C29 115.9(9) . .
C39 C40 H40A 108.3 . .
C29 C40 H40A 108.3 . .
C39 C40 H40B 108.3 . .
C29 C40 H40B 108.3 . .
H40A C40 H40B 107.4 . .
C30A C29A C40A 101.9(12) . .
C30A C29A H29C 129.1 . .
C40A C29A H29C 129.1 . .
C29A C30A C31A 102.0(12) . .
C29A C30A H30C 129.0 . .
C31A C30A H30C 129.0 . .
C30A C31A C32A 93.4(10) . .
C30A C31A H31C 113.0 . .
C32A C31A H31C 113.0 . .
C30A C31A H31D 113.0 . .
C32A C31A H31D 113.0 . .
H31C C31A H31D 110.4 . .
C31A C32A C33A 121.7(11) . .
C31A C32A H32C 106.9 . .
C33A C32A H32C 106.9 . .
C31A C32A H32D 106.9 . .
C33A C32A H32D 106.9 . .
H32C C32A H32D 106.7 . .
C34A C33A C32A 123.7(9) . .
C34A C33A H33C 106.4 . .
C32A C33A H33C 106.4 . .
C34A C33A H33D 106.4 . .
C32A C33A H33D 106.4 . .
H33C C33A H33D 106.5 . .
C33A C34A C35A 123.7(8) . .
C33A C34A H34C 106.4 . .
C35A C34A H34C 106.4 . .
C33A C34A H34D 106.4 . .
C35A C34A H34D 106.4 . .
H34C C34A H34D 106.5 . .
C34A C35A C36A 119.6(10) . .
C34A C35A H35C 107.4 . .
C36A C35A H35C 107.4 . .
C34A C35A H35D 107.4 . .
C36A C35A H35D 107.4 . .
H35C C35A H35D 107.0 . .
C37A C36A C35A 121.2(10) . .
C37A C36A H36C 107.0 . .
C35A C36A H36C 107.0 . .
C37A C36A H36D 107.0 . .
C35A C36A H36D 107.0 . .
H36C C36A H36D 106.8 . .
C36A C37A C38A 122.1(11) . .
C36A C37A H37C 106.8 . .
C38A C37A H37C 106.8 . .
C36A C37A H37D 106.8 . .
C38A C37A H37D 106.8 . .
H37C C37A H37D 106.7 . .
C39A C38A C37A 117.6(16) . .
C39A C38A H38C 107.9 . .
C37A C38A H38C 107.9 . .
C39A C38A H38D 107.9 . .
C37A C38A H38D 107.9 . .
H38C C38A H38D 107.2 . .
C40A C39A C38A 123.7(11) . .
C40A C39A H39C 106.4 . .
C38A C39A H39C 106.4 . .
C40A C39A H39D 106.4 . .
C38A C39A H39D 106.4 . .
H39C C39A H39D 106.5 . .
C39A C40A C29A 94.5(10) . .
C39A C40A H40C 112.8 . .
C29A C40A H40C 112.8 . .
C39A C40A H40D 112.8 . .
C29A C40A H40D 112.8 . .
H40C C40A H40D 110.3 . .
C50 C41 C42 128.4(14) . .
C50 C41 H41A 105.2 . .
C42 C41 H41A 105.2 . .
C50 C41 H41B 105.2 . .
C42 C41 H41B 105.2 . .
H41A C41 H41B 105.9 . .
C43 C42 C41 128.8(14) . .
C43 C42 H42A 105.1 . .
C41 C42 H42A 105.1 . .
C43 C42 H42B 105.1 . .
C41 C42 H42B 105.1 . .
H42A C42 H42B 105.9 . .
C44 C43 C42 128.3(11) . .
C44 C43 H43A 105.2 . .
C42 C43 H43A 105.2 . .
C44 C43 H43B 105.2 . .
C42 C43 H43B 105.2 . .
H43A C43 H43B 105.9 . .
C43 C44 C45 126.2(11) . .
C43 C44 H44A 105.8 . .
C45 C44 H44A 105.8 . .
C43 C44 H44B 105.8 . .
C45 C44 H44B 105.8 . .
H44A C44 H44B 106.2 . .
C46 C45 C44 125.1(12) . .
C46 C45 H45A 106.0 . .
C44 C45 H45A 106.0 . .
C46 C45 H45B 106.0 . .
C44 C45 H45B 106.0 . .
H45A C45 H45B 106.3 . .
C47 C46 C45 129.7(11) . .
C47 C46 H46A 104.9 . .
C45 C46 H46A 104.9 . .
C47 C46 H46B 104.9 . .
C45 C46 H46B 104.9 . .
H46A C46 H46B 105.8 . .
C46 C47 C48 132.8(14) . .
C46 C47 H47A 104.0 . .
C48 C47 H47A 104.0 . .
C46 C47 H47B 104.0 . .
C48 C47 H47B 104.0 . .
H47A C47 H47B 105.5 . .
C47 C48 C49 127.9(16) . .
C47 C48 H48A 105.3 . .
C49 C48 H48A 105.3 . .
C47 C48 H48B 105.3 . .
C49 C48 H48B 105.3 . .
H48A C48 H48B 106.0 . .
C50 C49 C48 128.4(16) . .
C50 C49 H49A 105.2 . .
C48 C49 H49A 105.2 . .
C50 C49 H49B 105.2 . .
C48 C49 H49B 105.2 . .
H49A C49 H49B 105.9 . .
C49 C50 C41 133.8(18) . .
C49 C50 H50A 103.8 . .
C41 C50 H50A 103.8 . .
C49 C50 H50B 103.8 . .
C41 C50 H50B 103.8 . .
H50A C50 H50B 105.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C17 1.377(6) .
O1 C18 1.401(8) .
O2 C27 1.370(7) .
O2 C28 1.400(7) .
O2 H27C 1.3295 .
O2 H28F 1.3343 .
O2A C27 1.372(6) .
O2A C28 1.397(6) .
O2A H27B 1.2820 .
O2A H28B 1.3254 .
C1 C2 1.377(5) .
C1 C6 1.408(5) .
C1 C9 1.488(5) .
C2 C3 1.412(5) .
C2 H2 0.9500 .
C3 C4 1.411(5) .
C3 C19 1.491(6) .
C4 C5 1.408(5) .
C4 C8 1.438(5) .
C5 C6 1.434(5) .
C5 C5 1.447(7) 3_556
C6 C7 1.423(5) .
C7 C8 1.341(5) 3_556
C7 H7 0.9500 .
C8 C7 1.341(5) 3_556
C8 H8 0.9500 .
C9 C10 1.393(5) .
C9 C14 1.414(4) .
C10 C11 1.388(5) .
C10 C16 1.518(5) .
C11 C12 1.396(6) .
C11 H11 0.9500 .
C12 C13 1.391(5) .
C12 C17 1.545(6) .
C13 C14 1.388(5) .
C13 H13 0.9500 .
C14 C15 1.501(5) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.380(6) .
C19 C24 1.429(6) .
C20 C21 1.410(6) .
C20 C26 1.504(5) .
C21 C22 1.365(6) .
C21 H21 0.9500 .
C22 C23 1.375(7) .
C22 C27 1.486(7) .
C23 C24 1.393(7) .
C23 H23 0.9500 .
C24 C25 1.509(7) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9599 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C27 H27D 0.9600 .
C28 H28A 0.9599 .
C28 H28B 0.9601 .
C28 H28C 0.9600 .
C28 H28D 0.9600 .
C28 H28E 0.9601 .
C28 H28F 0.9598 .
C29 C30 1.358(10) .
C29 C40 1.482(10) .
C29 H29A 0.9500 .
C30 C31 1.512(10) .
C30 H30A 0.9500 .
C31 C32 1.474(9) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.509(9) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.526(10) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.533(10) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.527(10) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.524(9) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.512(10) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.493(9) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.456(9) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C29A C30A 1.317(10) .
C29A C40A 1.506(10) .
C29A H29C 0.9500 .
C30A C31A 1.509(11) .
C30A H30C 0.9500 .
C31A C32A 1.511(10) .
C31A H31C 0.9900 .
C31A H31D 0.9900 .
C32A C33A 1.519(9) .
C32A H32C 0.9900 .
C32A H32D 0.9900 .
C33A C34A 1.485(9) .
C33A H33C 0.9900 .
C33A H33D 0.9900 .
C34A C35A 1.522(10) .
C34A H34C 0.9900 .
C34A H34D 0.9900 .
C35A C36A 1.527(10) .
C35A H35C 0.9900 .
C35A H35D 0.9900 .
C36A C37A 1.512(10) .
C36A H36C 0.9900 .
C36A H36D 0.9900 .
C37A C38A 1.516(10) .
C37A H37C 0.9900 .
C37A H37D 0.9900 .
C38A C39A 1.502(10) .
C38A H38C 0.9900 .
C38A H38D 0.9900 .
C39A C40A 1.498(10) .
C39A H39C 0.9900 .
C39A H39D 0.9900 .
C40A H40C 0.9900 .
C40A H40D 0.9900 .
C41 C50 1.504(10) .
C41 C42 1.516(10) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43 1.506(9) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.494(9) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 C45 1.511(9) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C46 1.511(9) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 C47 1.492(9) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 C48 1.498(10) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 C49 1.518(10) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 C50 1.498(10) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 H50A 0.9900 .
C50 H50B 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_4
C6 C1 C2 C3 0.7(6) . .
C9 C1 C2 C3 179.4(3) . .
C1 C2 C3 C4 -1.7(5) . .
C1 C2 C3 C19 176.8(4) . .
C2 C3 C4 C5 2.0(5) . .
C19 C3 C4 C5 -176.5(3) . .
C2 C3 C4 C8 -179.2(3) . .
C19 C3 C4 C8 2.4(5) . .
C3 C4 C5 C6 -1.5(5) . .
C8 C4 C5 C6 179.7(3) . .
C3 C4 C5 C5 179.8(3) . 3_556
C8 C4 C5 C5 0.9(6) . 3_556
C2 C1 C6 C7 179.7(3) . .
C9 C1 C6 C7 1.0(5) . .
C2 C1 C6 C5 0.0(5) . .
C9 C1 C6 C5 -178.7(3) . .
C4 C5 C6 C1 0.4(5) . .
C5 C5 C6 C1 179.2(3) 3_556 .
C4 C5 C6 C7 -179.3(3) . .
C5 C5 C6 C7 -0.5(5) 3_556 .
C1 C6 C7 C8 179.7(3) . 3_556
C5 C6 C7 C8 -0.6(5) . 3_556
C5 C4 C8 C7 0.2(5) . 3_556
C3 C4 C8 C7 -178.7(3) . 3_556
C2 C1 C9 C10 -91.0(5) . .
C6 C1 C9 C10 87.7(4) . .
C2 C1 C9 C14 89.6(4) . .
C6 C1 C9 C14 -91.7(4) . .
C14 C9 C10 C11 -2.3(6) . .
C1 C9 C10 C11 178.3(4) . .
C14 C9 C10 C16 179.5(4) . .
C1 C9 C10 C16 0.1(6) . .
C9 C10 C11 C12 2.5(7) . .
C16 C10 C11 C12 -179.3(5) . .
C10 C11 C12 C13 -1.9(7) . .
C10 C11 C12 C17 -177.5(5) . .
C11 C12 C13 C14 1.2(6) . .
C17 C12 C13 C14 177.1(4) . .
C12 C13 C14 C9 -1.1(6) . .
C12 C13 C14 C15 -179.3(4) . .
C10 C9 C14 C13 1.6(5) . .
C1 C9 C14 C13 -179.0(4) . .
C10 C9 C14 C15 179.7(3) . .
C1 C9 C14 C15 -0.8(5) . .
C18 O1 C17 C12 -79.4(6) . .
C13 C12 C17 O1 143.6(5) . .
C11 C12 C17 O1 -40.9(8) . .
C4 C3 C19 C20 86.1(4) . .
C2 C3 C19 C20 -92.3(4) . .
C4 C3 C19 C24 -93.9(4) . .
C2 C3 C19 C24 87.7(4) . .
C24 C19 C20 C21 1.0(4) . .
C3 C19 C20 C21 -179.0(3) . .
C24 C19 C20 C26 -179.3(3) . .
C3 C19 C20 C26 0.7(4) . .
C19 C20 C21 C22 -0.3(5) . .
C26 C20 C21 C22 180.0(3) . .
C20 C21 C22 C23 -0.6(5) . .
C20 C21 C22 C27 179.9(3) . .
C21 C22 C23 C24 0.7(6) . .
C27 C22 C23 C24 -179.7(4) . .
C22 C23 C24 C19 0.0(6) . .
C22 C23 C24 C25 -179.8(4) . .
C20 C19 C24 C23 -0.8(5) . .
C3 C19 C24 C23 179.2(3) . .
C20 C19 C24 C25 178.9(3) . .
C3 C19 C24 C25 -1.1(4) . .
C28 O2 C27 O2A 43.7(8) . .
C28 O2 C27 C22 -66.5(11) . .
C28 O2A C27 O2 -43.9(7) . .
C28 O2A C27 C22 47.9(12) . .
C21 C22 C27 O2 -57.3(7) . .
C23 C22 C27 O2 123.1(7) . .
C21 C22 C27 O2A -107.8(7) . .
C23 C22 C27 O2A 72.6(8) . .
C27 O2A C28 O2 43.6(7) . .
C27 O2 C28 O2A -43.6(8) . .
C40 C29 C30 C31 159.0(14) . .
C29 C30 C31 C32 102.0(15) . .
C30 C31 C32 C33 -8.9(19) . .
C31 C32 C33 C34 -80(2) . .
C32 C33 C34 C35 163.1(15) . .
C33 C34 C35 C36 -135.5(17) . .
C34 C35 C36 C37 54(2) . .
C35 C36 C37 C38 71(2) . .
C36 C37 C38 C39 -163.1(14) . .
C37 C38 C39 C40 31(3) . .
C38 C39 C40 C29 26(3) . .
C30 C29 C40 C39 84(2) . .
C40A C29A C30A C31A 156.8(19) . .
C29A C30A C31A C32A 103.9(19) . .
C30A C31A C32A C33A -107.7(18) . .
C31A C32A C33A C34A 126.4(18) . .
C32A C33A C34A C35A 12(3) . .
C33A C34A C35A C36A -122(2) . .
C34A C35A C36A C37A 54(3) . .
C35A C36A C37A C38A 65(3) . .
C36A C37A C38A C39A -149.6(19) . .
C37A C38A C39A C40A 130(2) . .
C38A C39A C40A C29A -66(3) . .
C30A C29A C40A C39A 112.9(19) . .
C50 C41 C42 C43 96(3) . .
C41 C42 C43 C44 -49(3) . .
C42 C43 C44 C45 -38(3) . .
C43 C44 C45 C46 123.3(18) . .
C44 C45 C46 C47 -82(3) . .
C45 C46 C47 C48 -29(4) . .
C46 C47 C48 C49 83(4) . .
C47 C48 C49 C50 -77(4) . .
C48 C49 C50 C41 83(4) . .
C42 C41 C50 C49 -100(3) . .
