#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/02/7220285.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_7220285
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 H60 O2'
_chemical_formula_weight         632.93
_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                 110.134(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.700(5)
_cell_length_b                   11.277(4)
_cell_length_c                   20.825(7)
_cell_measurement_reflns_used    1343
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.77
_cell_measurement_theta_min      2.22
_cell_volume                     3682(2)
_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 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.1000
_diffrn_reflns_av_sigmaI/netI    0.1065
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18224
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blacks
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         6390
_refine_ls_number_restraints     217
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.1765
_refine_ls_R_factor_gt           0.0883
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1026P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2046
_refine_ls_wR_factor_ref         0.2447
_reflns_number_gt                2931
_reflns_number_total             6390
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00243e1.cif
_cod_data_source_block           TPMM_CD_DLN
_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_sg_symbol_H-M      P2/n
_cod_database_code               7220285
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 1.03324(19) 1.2179(3) 0.5385(2) 0.1027(11) Uani 1 1 d . . .
O2 O 0.5359(3) 0.4940(5) 0.8361(3) 0.094(3) Uani 0.709(12) 1 d PD A 1
O2A O 0.5280(5) 0.5802(10) 0.8677(4) 0.082(5) Uani 0.291(12) 1 d PD A 2
C1 C 0.53826(18) 0.9854(3) 0.52771(17) 0.0486(9) Uani 1 1 d . . .
C2 C 0.61684(19) 1.0362(3) 0.52874(17) 0.0483(9) Uani 1 1 d . . .
C3 C 0.69257(18) 1.0084(3) 0.58351(17) 0.0491(9) Uani 1 1 d . . .
C4 C 0.68809(19) 0.9333(3) 0.63491(17) 0.0508(9) Uani 1 1 d . . .
H4A H 0.7391 0.9156 0.6716 0.061 Uiso 1 1 calc R . .
C5 C 0.61215(19) 0.8826(3) 0.63509(17) 0.0478(9) Uani 1 1 d . . .
C6 C 0.53595(19) 0.9082(3) 0.58052(17) 0.0489(9) Uani 1 1 d . . .
C8 C 0.4552(2) 0.8596(3) 0.57660(17) 0.0526(9) Uani 1 1 d . . .
H8A H 0.4527 0.8071 0.6115 0.063 Uiso 1 1 calc R . .
C7 C 0.6176(2) 1.1140(3) 0.47514(17) 0.0518(9) Uani 1 1 d . . .
H7A H 0.6699 1.1478 0.4757 0.062 Uiso 1 1 calc R . .
C9 C 0.77681(19) 1.0577(3) 0.58627(16) 0.0493(9) Uani 1 1 d . . .
C10 C 0.8053(2) 1.1679(3) 0.61876(18) 0.0557(10) Uani 1 1 d . . .
C11 C 0.8843(2) 1.2101(4) 0.62118(18) 0.0612(10) Uani 1 1 d . . .
H11A H 0.9035 1.2844 0.6424 0.073 Uiso 1 1 calc R . .
C12 C 0.9359(2) 1.1475(4) 0.5938(2) 0.0644(11) Uani 1 1 d . . .
C13 C 0.9073(2) 1.0399(4) 0.56207(19) 0.0620(11) Uani 1 1 d . . .
H13A H 0.9427 0.9964 0.5434 0.074 Uiso 1 1 calc R . .
C14 C 0.8277(2) 0.9937(3) 0.55684(17) 0.0557(10) Uani 1 1 d . . .
C15 C 0.7507(2) 1.2375(4) 0.6500(2) 0.0716(11) Uani 1 1 d . . .
H15A H 0.7827 1.3062 0.6745 0.107 Uiso 1 1 calc R . .
H15B H 0.7348 1.1868 0.6819 0.107 Uiso 1 1 calc R . .
H15C H 0.6990 1.2646 0.6137 0.107 Uiso 1 1 calc R . .
C16 C 0.7972(2) 0.8783(3) 0.52170(19) 0.0670(11) Uani 1 1 d . . .
H16A H 0.8393 0.8477 0.5027 0.100 Uiso 1 1 calc R . .
H16B H 0.7426 0.8903 0.4847 0.100 Uiso 1 1 calc R . .
H16C H 0.7897 0.8212 0.5547 0.100 Uiso 1 1 calc R . .
C17 C 1.0229(2) 1.1944(5) 0.6007(3) 0.0871(14) Uani 1 1 d . . .
H17A H 1.0333 1.2683 0.6281 0.105 Uiso 1 1 calc R . .
H17B H 1.0664 1.1358 0.6261 0.105 Uiso 1 1 calc R . .
C18 C 0.9871(4) 1.3221(6) 0.5087(3) 0.134(2) Uani 1 1 d . . .
H18A H 0.9257 1.3066 0.4954 0.201 Uiso 1 1 calc R . .
H18B H 1.0008 1.3442 0.4682 0.201 Uiso 1 1 calc R . .
H18C H 1.0028 1.3870 0.5420 0.201 Uiso 1 1 calc R . .
C19 C 0.61138(18) 0.8037(3) 0.69181(17) 0.0479(9) Uani 1 1 d . . .
C20 C 0.58846(19) 0.8501(3) 0.74604(17) 0.0491(9) Uani 1 1 d . . .
C21 C 0.5874(2) 0.7747(4) 0.79837(18) 0.0551(10) Uani 1 1 d . . .
H21A H 0.5725 0.8059 0.8351 0.066 Uiso 1 1 calc R . .
C22 C 0.6075(2) 0.6550(4) 0.7990(2) 0.0609(10) Uani 1 1 d . A .
C23 C 0.6308(2) 0.6120(3) 0.7455(2) 0.0637(11) Uani 1 1 d . . .
H23A H 0.6457 0.5307 0.7456 0.076 Uiso 1 1 calc R . .
C24 C 0.6331(2) 0.6832(4) 0.69228(19) 0.0585(10) Uani 1 1 d . . .
C25 C 0.6578(2) 0.6322(4) 0.6343(2) 0.0748(12) Uani 1 1 d . . .
H25A H 0.6699 0.5474 0.6422 0.112 Uiso 1 1 calc R . .
H25B H 0.7088 0.6729 0.6324 0.112 Uiso 1 1 calc R . .
H25C H 0.6108 0.6434 0.5910 0.112 Uiso 1 1 calc R . .
C26 C 0.5644(2) 0.9785(3) 0.74629(19) 0.0616(10) Uani 1 1 d . . .
H26A H 0.5080 0.9916 0.7117 0.092 Uiso 1 1 calc R . .
H26B H 0.6066 1.0280 0.7359 0.092 Uiso 1 1 calc R . .
H26C H 0.5628 0.9997 0.7915 0.092 Uiso 1 1 calc R . .
C27 C 0.6045(3) 0.5757(4) 0.8558(2) 0.0786(13) Uani 1 1 d D . .
H27A H 0.6571 0.5324 0.8727 0.094 Uiso 0.709(12) 1 d PR A .
H27B H 0.6000 0.6234 0.8926 0.094 Uiso 0.709(12) 1 d PR . .
H27C H 0.6145 0.4958 0.8444 0.094 Uiso 0.291(12) 1 d PR . .
H27D H 0.6502 0.5970 0.8968 0.094 Uiso 0.291(12) 1 d PR . .
C28 C 0.4552(3) 0.5442(5) 0.8121(3) 0.1064(17) Uani 1 1 d D . .
H28A H 0.4126 0.4831 0.7997 0.160 Uiso 0.709(12) 1 d PR A .
H28B H 0.4477 0.5925 0.8476 0.160 Uiso 0.709(12) 1 d PR . .
H28C H 0.4497 0.5925 0.7729 0.160 Uiso 0.709(12) 1 d PR . .
H28D H 0.4071 0.5494 0.8273 0.160 Uiso 0.291(12) 1 d PR . .
H28E H 0.4468 0.5965 0.7740 0.160 Uiso 0.291(12) 1 d PR . .
H28F H 0.4608 0.4642 0.7985 0.160 Uiso 0.291(12) 1 d PR . .
C29 C 0.4459(14) 0.2271(15) 0.6506(14) 0.237(11) Uani 0.50 1 d PDU B 1
H29A H 0.4249 0.1482 0.6426 0.285 Uiso 0.50 1 calc PR B 1
C30 C 0.4110(17) 0.3184(17) 0.6723(17) 0.344(13) Uani 0.50 1 d PDU B 1
H30A H 0.4310 0.3979 0.6776 0.412 Uiso 0.50 1 calc PR B 1
C31 C 0.3340(13) 0.2728(18) 0.6868(13) 0.329(17) Uani 0.50 1 d PDU B 1
H31A H 0.3365 0.1851 0.6887 0.395 Uiso 0.50 1 calc PR B 1
H31B H 0.3366 0.3016 0.7324 0.395 Uiso 0.50 1 calc PR B 1
C32 C 0.2497(18) 0.3094(16) 0.6349(11) 0.36(3) Uani 0.50 1 d PD B 1
H32A H 0.2452 0.2853 0.5881 0.426 Uiso 0.50 1 calc PR B 1
H32B H 0.2012 0.2759 0.6459 0.426 Uiso 0.50 1 calc PR B 1
C33 C 0.2541(14) 0.4422(16) 0.6429(9) 0.29(2) Uani 0.50 1 d PD B 1
H33A H 0.3137 0.4705 0.6632 0.343 Uiso 0.50 1 calc PR B 1
H33B H 0.2206 0.4706 0.6709 0.343 Uiso 0.50 1 calc PR B 1
C34 C 0.2137(8) 0.4795(14) 0.5678(9) 0.137(6) Uani 0.50 1 d PD B 1
H34A H 0.2107 0.4129 0.5361 0.164 Uiso 0.50 1 calc PR B 1
H34B H 0.1562 0.5140 0.5579 0.164 Uiso 0.50 1 calc PR B 1
C35 C 0.2793(14) 0.5731(14) 0.5657(16) 0.32(2) Uani 0.50 1 d PDU B 1
H35A H 0.2517 0.6481 0.5447 0.388 Uiso 0.50 1 calc PR B 1
H35B H 0.3210 0.5895 0.6118 0.388 Uiso 0.50 1 calc PR B 1
C36 C 0.3200(11) 0.510(3) 0.5208(12) 0.355(19) Uani 0.50 1 d PDU B 1
H36A H 0.3608 0.5616 0.5091 0.426 Uiso 0.50 1 calc PR B 1
H36B H 0.2767 0.4800 0.4783 0.426 Uiso 0.50 1 calc PR B 1
C37 C 0.3648(11) 0.4097(17) 0.5675(16) 0.298(11) Uani 0.50 1 d PDU B 1
H37A H 0.3489 0.3315 0.5451 0.358 Uiso 0.50 1 calc PR B 1
H37B H 0.3529 0.4105 0.6109 0.358 Uiso 0.50 1 calc PR B 1
C38 C 0.4571(10) 0.4402(11) 0.5788(10) 0.161(8) Uani 0.50 1 d PDU B 1
H38A H 0.4867 0.4718 0.6253 0.194 Uiso 0.50 1 calc PR B 1
H38B H 0.4621 0.4975 0.5444 0.194 Uiso 0.50 1 calc PR B 1
C39 C 0.4902(10) 0.3184(9) 0.5693(7) 0.116(5) Uani 0.50 1 d PDU B 1
H39A H 0.4435 0.2663 0.5412 0.139 Uiso 0.50 1 calc PR B 1
H39B H 0.5347 0.3238 0.5480 0.139 Uiso 0.50 1 calc PR B 1
C40 C 0.5263(12) 0.275(2) 0.6415(10) 0.301(16) Uani 0.50 1 d PDU B 1
H40A H 0.5515 0.3409 0.6737 0.361 Uiso 0.50 1 calc PR B 1
H40B H 0.5695 0.2126 0.6468 0.361 Uiso 0.50 1 calc PR B 1
C29A C 0.3666(7) 0.2102(13) 0.6579(9) 0.135(5) Uani 0.50 1 d PDU C 2
H29B H 0.3470 0.1571 0.6203 0.162 Uiso 0.50 1 calc PR C 2
C30A C 0.4486(8) 0.2517(13) 0.6829(7) 0.153(8) Uani 0.50 1 d PDU C 2
H30B H 0.4707 0.2854 0.7273 0.183 Uiso 0.50 1 calc PR C 2
C31A C 0.5052(6) 0.2426(11) 0.6369(6) 0.083(3) Uani 0.50 1 d PDU C 2
H31C H 0.5572 0.1963 0.6614 0.099 Uiso 0.50 1 calc PR C 2
H31D H 0.4733 0.1991 0.5945 0.099 Uiso 0.50 1 calc PR C 2
C32A C 0.5310(10) 0.3618(13) 0.6183(9) 0.243(12) Uani 0.50 1 d PDU C 2
H32C H 0.5829 0.3558 0.6057 0.291 Uiso 0.50 1 calc PR C 2
H32D H 0.5414 0.4190 0.6564 0.291 Uiso 0.50 1 calc PR C 2
C33A C 0.4547(12) 0.3971(17) 0.5578(9) 0.163(7) Uani 0.50 1 d PDU C 2
H33C H 0.4090 0.3379 0.5520 0.196 Uiso 0.50 1 calc PR C 2
H33D H 0.4706 0.3947 0.5162 0.196 Uiso 0.50 1 calc PR C 2
C34A C 0.4196(7) 0.5199(11) 0.5635(8) 0.137(5) Uani 0.50 1 d PDU C 2
H34C H 0.4208 0.5318 0.6110 0.165 Uiso 0.50 1 calc PR C 2
H34D H 0.4571 0.5805 0.5542 0.165 Uiso 0.50 1 calc PR C 2
C35A C 0.3293(8) 0.5385(15) 0.5148(7) 0.148(5) Uani 0.50 1 d PDU C 2
H35C H 0.3320 0.5954 0.4794 0.178 Uiso 0.50 1 calc PR C 2
H35D H 0.3093 0.4621 0.4914 0.178 Uiso 0.50 1 calc PR C 2
C36A C 0.2644(8) 0.5805(11) 0.5407(8) 0.131(5) Uani 0.50 1 d PDU C 2
H36C H 0.2094 0.5749 0.5024 0.158 Uiso 0.50 1 calc PR C 2
H36D H 0.2755 0.6660 0.5507 0.158 Uiso 0.50 1 calc PR C 2
C37A C 0.251(2) 0.5277(11) 0.6012(12) 0.270(19) Uani 0.50 1 d PD C 2
H37C H 0.2053 0.5737 0.6104 0.324 Uiso 0.50 1 calc PR C 2
H37D H 0.3037 0.5387 0.6410 0.324 Uiso 0.50 1 calc PR C 2
C38A C 0.2264(7) 0.3971(9) 0.5979(7) 0.109(5) Uani 0.50 1 d PD C 2
H38C H 0.1649 0.3893 0.5711 0.131 Uiso 0.50 1 calc PR C 2
H38D H 0.2583 0.3535 0.5732 0.131 Uiso 0.50 1 calc PR C 2
C39A C 0.2436(12) 0.3404(16) 0.6663(10) 0.227(13) Uani 0.50 1 d PDU C 2
H39C H 0.2535 0.4057 0.6998 0.272 Uiso 0.50 1 calc PR C 2
H39D H 0.1900 0.3011 0.6647 0.272 Uiso 0.50 1 calc PR C 2
C40A C 0.3109(10) 0.2556(16) 0.6951(8) 0.159(7) Uani 0.50 1 d PDU C 2
H40C H 0.2841 0.1853 0.7078 0.191 Uiso 0.50 1 calc PR C 2
H40D H 0.3493 0.2904 0.7384 0.191 Uiso 0.50 1 calc PR C 2
C41 C 0.2756(11) 0.830(2) 0.7385(10) 0.283(12) Uani 0.50 1 d PDU D -1
H41A H 0.2704 0.7429 0.7434 0.339 Uiso 0.50 1 calc PR D -1
C42 C 0.2900(11) 0.868(2) 0.6726(7) 0.239(14) Uani 0.50 1 d PDU D -1
H42A H 0.2978 0.9545 0.6711 0.286 Uiso 0.50 1 calc PR D -1
H42B H 0.3402 0.8271 0.6678 0.286 Uiso 0.50 1 calc PR D -1
C43 C 0.2084(12) 0.8280(16) 0.6182(9) 0.141(6) Uani 0.50 1 d PD D -1
H43A H 0.2113 0.8329 0.5716 0.169 Uiso 0.50 1 calc PR D -1
H43B H 0.1910 0.7473 0.6268 0.169 Uiso 0.50 1 calc PR D -1
C44 C 0.153(3) 0.923(3) 0.632(2) 0.39(4) Uani 0.50 1 d PD D -1
H44A H 0.1037 0.9396 0.5895 0.470 Uiso 0.50 1 calc PR D -1
H44B H 0.1858 0.9974 0.6462 0.470 Uiso 0.50 1 calc PR D -1
C45 C 0.1219(9) 0.8789(13) 0.6875(11) 0.123(7) Uani 0.50 1 d PD D -1
H45A H 0.0733 0.9258 0.6906 0.147 Uiso 0.50 1 calc PR D -1
H45B H 0.1067 0.7937 0.6823 0.147 Uiso 0.50 1 calc PR D -1
C46 C 0.2022(12) 0.902(2) 0.7463(9) 0.277(18) Uani 0.50 1 d PD D -1
H46A H 0.2164 0.9879 0.7467 0.333 Uiso 0.50 1 calc PR D -1
C47 C 0.1971(11) 0.8688(17) 0.8155(11) 0.31(3) Uani 0.50 1 d PD D -1
H47A H 0.1447 0.9014 0.8209 0.370 Uiso 0.50 1 calc PR D -1
H47B H 0.1977 0.7817 0.8214 0.370 Uiso 0.50 1 calc PR D -1
C48 C 0.2760(9) 0.925(2) 0.8660(9) 0.136(7) Uani 0.50 1 d PD D -1
H48A H 0.2776 1.0099 0.8549 0.164 Uiso 0.50 1 calc PR D -1
H48B H 0.2731 0.9191 0.9126 0.164 Uiso 0.50 1 calc PR D -1
C49 C 0.3568(9) 0.8657(19) 0.8651(9) 0.145(7) Uani 0.50 1 d PD D -1
H49A H 0.3572 0.7802 0.8760 0.174 Uiso 0.50 1 calc PR D -1
H49B H 0.4080 0.9038 0.8979 0.174 Uiso 0.50 1 calc PR D -1
C50 C 0.3527(15) 0.885(3) 0.7916(10) 0.254(15) Uani 0.50 1 d PDU D -1
H50A H 0.3527 0.9712 0.7829 0.305 Uiso 0.50 1 calc PR D -1
H50B H 0.4047 0.8510 0.7862 0.305 Uiso 0.50 1 calc PR D -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 110.0(4) . .
C28 O2 C27 115.4(4) . .
C28 O2 H27C 151.4 . .
C27 O2 H27C 41.5 . .
C28 O2 H28F 42.0 . .
C27 O2 H28F 151.2 . .
H27C O2 H28F 147.6 . .
C27 O2A C28 115.4(6) . .
C27 O2A H27B 42.6 . .
C28 O2A H27B 153.3 . .
C27 O2A H28B 151.9 . .
C28 O2A H28B 41.4 . .
H27B O2A H28B 149.6 . .
C6 C1 C2 120.5(3) . .
C6 C1 C1 120.8(4) . 3_676
C2 C1 C1 118.7(4) . 3_676
C3 C2 C7 121.5(3) . .
C3 C2 C1 119.0(3) . .
C7 C2 C1 119.5(3) . .
C4 C3 C2 119.1(3) . .
C4 C3 C9 119.8(3) . .
C2 C3 C9 121.1(3) . .
C3 C4 C5 123.0(3) . .
C3 C4 H4A 118.5 . .
C5 C4 H4A 118.5 . .
C4 C5 C6 118.9(3) . .
C4 C5 C19 120.4(3) . .
C6 C5 C19 120.7(3) . .
C1 C6 C5 119.5(3) . .
C1 C6 C8 118.0(3) . .
C5 C6 C8 122.5(3) . .
C7 C8 C6 122.2(3) 3_676 .
C7 C8 H8A 118.9 3_676 .
C6 C8 H8A 118.9 . .
C8 C7 C2 120.9(3) 3_676 .
C8 C7 H7A 119.6 3_676 .
C2 C7 H7A 119.6 . .
C14 C9 C10 120.2(3) . .
C14 C9 C3 119.6(3) . .
C10 C9 C3 120.1(3) . .
C11 C10 C9 118.5(3) . .
C11 C10 C15 120.9(4) . .
C9 C10 C15 120.5(3) . .
C12 C11 C10 122.0(4) . .
C12 C11 H11A 119.0 . .
C10 C11 H11A 119.0 . .
C11 C12 C13 118.9(3) . .
C11 C12 C17 120.0(4) . .
C13 C12 C17 121.1(4) . .
C12 C13 C14 121.8(4) . .
C12 C13 H13A 119.1 . .
C14 C13 H13A 119.1 . .
C13 C14 C9 118.5(4) . .
C13 C14 C16 121.2(3) . .
C9 C14 C16 120.3(3) . .
C10 C15 H15A 109.5 . .
C10 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C10 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O1 C17 C12 113.7(4) . .
O1 C17 H17A 108.8 . .
C12 C17 H17A 108.8 . .
O1 C17 H17B 108.8 . .
C12 C17 H17B 108.8 . .
H17A C17 H17B 107.7 . .
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 . .
C24 C19 C20 119.5(3) . .
C24 C19 C5 120.9(3) . .
C20 C19 C5 119.6(3) . .
C21 C20 C19 118.8(3) . .
C21 C20 C26 120.8(3) . .
C19 C20 C26 120.4(3) . .
C20 C21 C22 122.4(4) . .
C20 C21 H21A 118.8 . .
C22 C21 H21A 118.8 . .
C23 C22 C21 117.7(4) . .
C23 C22 C27 121.3(4) . .
C21 C22 C27 121.0(4) . .
C24 C23 C22 122.3(4) . .
C24 C23 H23A 118.9 . .
C22 C23 H23A 118.9 . .
C23 C24 C19 119.3(4) . .
C23 C24 C25 120.6(4) . .
C19 C24 C25 120.1(4) . .
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 . .
O2A C27 O2 51.0(4) . .
O2A C27 C22 113.8(5) . .
O2 C27 C22 113.8(4) . .
O2A C27 H27A 137.5 . .
O2 C27 H27A 108.8 . .
C22 C27 H27A 108.6 . .
O2A C27 H27B 60.4 . .
O2 C27 H27B 108.5 . .
C22 C27 H27B 109.2 . .
H27A C27 H27B 107.7 . .
O2A C27 H27C 109.1 . .
O2 C27 H27C 60.7 . .
C22 C27 H27C 108.1 . .
H27A C27 H27C 53.0 . .
H27B C27 H27C 142.1 . .
O2A C27 H27D 109.4 . .
O2 C27 H27D 137.4 . .
C22 C27 H27D 108.7 . .
H27A C27 H27D 56.9 . .
H27B C27 H27D 53.5 . .
H27C C27 H27D 107.5 . .
O2 C28 O2A 50.8(4) . .
O2 C28 H28A 110.0 . .
O2A C28 H28A 140.6 . .
O2 C28 H28B 108.8 . .
O2A C28 H28B 60.9 . .
H28A C28 H28B 109.5 . .
O2 C28 H28C 109.6 . .
O2A C28 H28C 109.6 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
O2 C28 H28D 136.5 . .
O2A C28 H28D 107.1 . .
H28A C28 H28D 60.4 . .
H28B C28 H28D 50.7 . .
H28C C28 H28D 113.5 . .
O2 C28 H28E 113.3 . .
O2A C28 H28E 109.8 . .
H28A C28 H28E 109.5 . .
H28B C28 H28E 105.5 . .
H28C C28 H28E 4.5 . .
H28D C28 H28E 109.5 . .
O2 C28 H28F 62.7 . .
O2A C28 H28F 111.4 . .
H28A C28 H28F 52.1 . .
H28B C28 H28F 144.4 . .
H28C C28 H28F 105.8 . .
H28D C28 H28F 109.5 . .
H28E C28 H28F 109.5 . .
C30 C29 C40 105.9(8) . .
C30 C29 H29A 127.1 . .
C40 C29 H29A 127.1 . .
C29 C30 C31 107.8(9) . .
C29 C30 H30A 126.1 . .
C31 C30 H30A 126.1 . .
C32 C31 C30 114(2) . .
C32 C31 H31A 108.7 . .
C30 C31 H31A 108.7 . .
C32 C31 H31B 108.7 . .
C30 C31 H31B 108.7 . .
H31A C31 H31B 107.6 . .
C33 C32 C31 101.3(9) . .
C33 C32 H32A 111.5 . .
C31 C32 H32A 111.5 . .
C33 C32 H32B 111.5 . .
C31 C32 H32B 111.5 . .
H32A C32 H32B 109.3 . .
C32 C33 C34 99.9(9) . .
C32 C33 H33A 111.8 . .
C34 C33 H33A 111.8 . .
C32 C33 H33B 111.8 . .
C34 C33 H33B 111.8 . .
H33A C33 H33B 109.5 . .
C35 C34 C33 98.6(9) . .
C35 C34 H34A 112.0 . .
C33 C34 H34A 112.0 . .
C35 C34 H34B 112.0 . .
C33 C34 H34B 112.0 . .
H34A C34 H34B 109.7 . .
C36 C35 C34 99.9(8) . .
C36 C35 H35A 111.8 . .
C34 C35 H35A 111.8 . .
C36 C35 H35B 111.8 . .
C34 C35 H35B 111.8 . .
H35A C35 H35B 109.5 . .
C35 C36 C37 100.6(8) . .
C35 C36 H36A 111.6 . .
C37 C36 H36A 111.6 . .
C35 C36 H36B 111.6 . .
C37 C36 H36B 111.7 . .
H36A C36 H36B 109.4 . .
C36 C37 C38 100.5(8) . .
C36 C37 H37A 111.7 . .
C38 C37 H37A 111.7 . .
C36 C37 H37B 111.7 . .
C38 C37 H37B 111.7 . .
H37A C37 H37B 109.4 . .
C37 C38 C39 99.8(8) . .
C37 C38 H38A 111.8 . .
C39 C38 H38A 111.8 . .
C37 C38 H38B 111.8 . .
C39 C38 H38B 111.8 . .
H38A C38 H38B 109.5 . .
C40 C39 C38 101.6(8) . .
C40 C39 H39A 111.4 . .
C38 C39 H39A 111.4 . .
C40 C39 H39B 111.4 . .
C38 C39 H39B 111.4 . .
H39A C39 H39B 109.3 . .
C39 C40 C29 100.1(15) . .
C39 C40 H40A 111.8 . .
C29 C40 H40A 111.8 . .
C39 C40 H40B 111.8 . .
C29 C40 H40B 111.8 . .
H40A C40 H40B 109.5 . .
C30A C29A C40A 114.1(13) . .
C30A C29A H29B 123.0 . .
C40A C29A H29B 123.0 . .
C29A C30A C31A 118.8(10) . .
C29A C30A H30B 120.6 . .
C31A C30A H30B 120.6 . .
C32A C31A C30A 112.8(9) . .
C32A C31A H31C 109.0 . .
C30A C31A H31C 109.0 . .
C32A C31A H31D 109.0 . .
C30A C31A H31D 109.0 . .
H31C C31A H31D 107.8 . .
C31A C32A C33A 102.6(15) . .
C31A C32A H32C 111.3 . .
C33A C32A H32C 111.3 . .
C31A C32A H32D 111.3 . .
C33A C32A H32D 111.3 . .
H32C C32A H32D 109.2 . .
C32A C33A C34A 114.4(10) . .
C32A C33A H33C 108.7 . .
C34A C33A H33C 108.7 . .
C32A C33A H33D 108.7 . .
C34A C33A H33D 108.7 . .
H33C C33A H33D 107.6 . .
C35A C34A C33A 113.3(9) . .
C35A C34A H34C 108.9 . .
C33A C34A H34C 108.9 . .
C35A C34A H34D 108.9 . .
C33A C34A H34D 108.9 . .
H34C C34A H34D 107.7 . .
C36A C35A C34A 119.7(9) . .
C36A C35A H35C 107.4 . .
C34A C35A H35C 107.4 . .
C36A C35A H35D 107.4 . .
C34A C35A H35D 107.4 . .
H35C C35A H35D 106.9 . .
C35A C36A C37A 122.8(9) . .
C35A C36A H36C 106.6 . .
C37A C36A H36C 106.6 . .
C35A C36A H36D 106.6 . .
C37A C36A H36D 106.6 . .
H36C C36A H36D 106.6 . .
C36A C37A C38A 117.9(10) . .
C36A C37A H37C 107.8 . .
C38A C37A H37C 107.8 . .
C36A C37A H37D 107.8 . .
C38A C37A H37D 107.8 . .
H37C C37A H37D 107.2 . .
C39A C38A C37A 114.2(9) . .
C39A C38A H38C 108.7 . .
C37A C38A H38C 108.7 . .
C39A C38A H38D 108.7 . .
C37A C38A H38D 108.7 . .
H38C C38A H38D 107.6 . .
C40A C39A C38A 123.2(9) . .
C40A C39A H39C 106.5 . .
C38A C39A H39C 106.5 . .
C40A C39A H39D 106.5 . .
C38A C39A H39D 106.5 . .
H39C C39A H39D 106.5 . .
C39A C40A C29A 123.3(8) . .
C39A C40A H40C 106.5 . .
C29A C40A H40C 106.5 . .
C39A C40A H40D 106.5 . .
C29A C40A H40D 106.5 . .
H40C C40A H40D 106.5 . .
C50 C41 C46 103(2) . .
C50 C41 C42 100.8(15) . .
C46 C41 C42 109.4(13) . .
C50 C41 H41A 114.1 . .
C46 C41 H41A 114.1 . .
C42 C41 H41A 114.1 . .
C43 C42 C41 102.2(17) . .
C43 C42 H42A 111.3 . .
C41 C42 H42A 111.3 . .
C43 C42 H42B 111.3 . .
C41 C42 H42B 111.3 . .
H42A C42 H42B 109.2 . .
C44 C43 C42 96(3) . .
C44 C43 H43A 112.5 . .
C42 C43 H43A 112.5 . .
C44 C43 H43B 112.5 . .
C42 C43 H43B 112.5 . .
H43A C43 H43B 110.1 . .
C43 C44 C45 107.6(18) . .
C43 C44 H44A 110.2 . .
C45 C44 H44A 110.2 . .
C43 C44 H44B 110.2 . .
C45 C44 H44B 110.2 . .
H44A C44 H44B 108.5 . .
C46 C45 C44 97(2) . .
C46 C45 H45A 112.3 . .
C44 C45 H45A 112.3 . .
C46 C45 H45B 112.3 . .
C44 C45 H45B 112.3 . .
H45A C45 H45B 109.9 . .
C45 C46 C47 114(2) . .
C45 C46 C41 110.6(13) . .
C47 C46 C41 106.5(13) . .
C45 C46 H46A 108.5 . .
C47 C46 H46A 108.5 . .
C41 C46 H46A 108.5 . .
C48 C47 C46 103.8(17) . .
C48 C47 H47A 111.0 . .
C46 C47 H47A 111.0 . .
C48 C47 H47B 111.0 . .
C46 C47 H47B 111.0 . .
H47A C47 H47B 109.0 . .
C49 C48 C47 112.1(14) . .
C49 C48 H48A 109.2 . .
C47 C48 H48A 109.2 . .
C49 C48 H48B 109.2 . .
C47 C48 H48B 109.2 . .
H48A C48 H48B 107.9 . .
C48 C49 C50 102.6(15) . .
C48 C49 H49A 111.3 . .
C50 C49 H49A 111.3 . .
C48 C49 H49B 111.3 . .
C50 C49 H49B 111.3 . .
H49A C49 H49B 109.2 . .
C41 C50 C49 114.3(18) . .
C41 C50 H50A 108.7 . .
C49 C50 H50A 108.7 . .
C41 C50 H50B 108.7 . .
C49 C50 H50B 108.7 . .
H50A C50 H50B 107.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C17 1.389(5) .
O1 C18 1.425(6) .
O2 C28 1.386(5) .
O2 C27 1.416(5) .
O2 H27C 1.2641 .
O2 H28F 1.2734 .
O2A C27 1.382(6) .
O2A C28 1.419(7) .
O2A H27B 1.2342 .
O2A H28B 1.2688 .
C1 C6 1.414(5) .
C1 C2 1.425(4) .
C1 C1 1.435(6) 3_676
C2 C3 1.416(4) .
C2 C7 1.423(5) .
C3 C4 1.387(5) .
C3 C9 1.495(4) .
C4 C5 1.392(4) .
C4 H4A 0.9500 .
C5 C6 1.414(4) .
C5 C19 1.482(5) .
C6 C8 1.432(4) .
C8 C7 1.351(4) 3_676
C8 H8A 0.9500 .
C7 C8 1.351(4) 3_676
C7 H7A 0.9500 .
C9 C14 1.406(5) .
C9 C10 1.416(5) .
C10 C11 1.386(5) .
C10 C15 1.510(5) .
C11 C12 1.381(5) .
C11 H11A 0.9500 .
C12 C13 1.385(5) .
C12 C17 1.507(5) .
C13 C14 1.396(5) .
C13 H13A 0.9500 .
C14 C16 1.494(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 C24 1.406(5) .
C19 C20 1.412(5) .
C20 C21 1.388(5) .
C20 C26 1.503(5) .
C21 C22 1.389(5) .
C21 H21A 0.9500 .
C22 C23 1.388(5) .
C22 C27 1.496(5) .
C23 C24 1.381(5) .
C23 H23A 0.9500 .
C24 C25 1.516(5) .
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 0.9600 .
C27 H27B 0.9599 .
C27 H27C 0.9601 .
C27 H27D 0.9600 .
C28 H28A 0.9599 .
C28 H28B 0.9600 .
C28 H28C 0.9601 .
C28 H28D 0.9600 .
C28 H28E 0.9600 .
C28 H28F 0.9600 .
C29 C30 1.336(8) .
C29 C40 1.520(9) .
C29 H29A 0.9500 .
C30 C31 1.509(10) .
C30 H30A 0.9500 .
C31 C32 1.506(10) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.506(10) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.534(9) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.533(10) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.509(10) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.511(10) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.516(10) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.519(9) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.494(10) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C29A C30A 1.369(10) .
C29A C40A 1.491(9) .
C29A H29B 0.9500 .
C30A C31A 1.563(10) .
C30A H30B 0.9500 .
C31A C32A 1.503(10) .
C31A H31C 0.9900 .
C31A H31D 0.9900 .
C32A C33A 1.504(10) .
C32A H32C 0.9900 .
C32A H32D 0.9900 .
C33A C34A 1.525(10) .
C33A H33C 0.9900 .
C33A H33D 0.9900 .
C34A C35A 1.514(9) .
C34A H34C 0.9900 .
C34A H34D 0.9900 .
C35A C36A 1.446(9) .
C35A H35C 0.9900 .
C35A H35D 0.9900 .
C36A C37A 1.480(10) .
C36A H36C 0.9900 .
C36A H36D 0.9900 .
C37A C38A 1.522(9) .
C37A H37C 0.9900 .
C37A H37D 0.9900 .
C38A C39A 1.496(10) .
C38A H38C 0.9900 .
C38A H38D 0.9900 .
C39A C40A 1.439(9) .
C39A H39C 0.9900 .
C39A H39D 0.9900 .
C40A H40C 0.9900 .
C40A H40D 0.9900 .
C41 C50 1.509(11) .
C41 C46 1.520(10) .
C41 C42 1.531(10) .
C41 H41A 1.0000 .
C42 C43 1.509(10) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.506(11) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 C45 1.511(11) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C46 1.494(11) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 C47 1.519(11) .
C46 H46A 1.0000 .
C47 C48 1.512(11) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 C49 1.511(10) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 C50 1.524(11) .
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 -0.1(5) . .
C1 C1 C2 C3 179.6(4) 3_676 .
C6 C1 C2 C7 -179.8(3) . .
C1 C1 C2 C7 0.0(6) 3_676 .
C7 C2 C3 C4 179.2(3) . .
C1 C2 C3 C4 -0.5(5) . .
C7 C2 C3 C9 -1.4(5) . .
C1 C2 C3 C9 178.9(3) . .
C2 C3 C4 C5 0.5(5) . .
C9 C3 C4 C5 -178.9(3) . .
C3 C4 C5 C6 0.2(5) . .
C3 C4 C5 C19 -179.5(3) . .
C2 C1 C6 C5 0.8(5) . .
C1 C1 C6 C5 -179.0(4) 3_676 .
C2 C1 C6 C8 -179.8(3) . .
C1 C1 C6 C8 0.4(6) 3_676 .
C4 C5 C6 C1 -0.8(5) . .
C19 C5 C6 C1 178.9(3) . .
C4 C5 C6 C8 179.8(3) . .
C19 C5 C6 C8 -0.5(5) . .
C1 C6 C8 C7 -0.5(5) . 3_676
C5 C6 C8 C7 178.9(3) . 3_676
C3 C2 C7 C8 -179.6(3) . 3_676
C1 C2 C7 C8 0.1(5) . 3_676
C4 C3 C9 C14 88.4(4) . .
C2 C3 C9 C14 -91.0(4) . .
C4 C3 C9 C10 -91.2(4) . .
C2 C3 C9 C10 89.4(4) . .
C14 C9 C10 C11 -0.5(5) . .
C3 C9 C10 C11 179.1(3) . .
C14 C9 C10 C15 179.5(3) . .
C3 C9 C10 C15 -0.9(5) . .
C9 C10 C11 C12 -0.8(5) . .
C15 C10 C11 C12 179.2(3) . .
C10 C11 C12 C13 0.9(5) . .
C10 C11 C12 C17 -177.1(3) . .
C11 C12 C13 C14 0.4(5) . .
C17 C12 C13 C14 178.3(4) . .
C12 C13 C14 C9 -1.6(5) . .
C12 C13 C14 C16 179.2(3) . .
C10 C9 C14 C13 1.6(5) . .
C3 C9 C14 C13 -178.0(3) . .
C10 C9 C14 C16 -179.1(3) . .
C3 C9 C14 C16 1.3(5) . .
C18 O1 C17 C12 73.2(5) . .
C11 C12 C17 O1 -118.8(4) . .
C13 C12 C17 O1 63.3(5) . .
C4 C5 C19 C24 -82.6(4) . .
C6 C5 C19 C24 97.8(4) . .
C4 C5 C19 C20 97.5(4) . .
C6 C5 C19 C20 -82.2(4) . .
C24 C19 C20 C21 -0.5(4) . .
C5 C19 C20 C21 179.5(3) . .
C24 C19 C20 C26 -179.5(3) . .
C5 C19 C20 C26 0.4(4) . .
C19 C20 C21 C22 -0.5(5) . .
C26 C20 C21 C22 178.6(3) . .
C20 C21 C22 C23 1.3(5) . .
C20 C21 C22 C27 -179.1(3) . .
C21 C22 C23 C24 -1.1(5) . .
C27 C22 C23 C24 179.2(3) . .
C22 C23 C24 C19 0.2(5) . .
C22 C23 C24 C25 -179.2(3) . .
C20 C19 C24 C23 0.6(5) . .
C5 C19 C24 C23 -179.3(3) . .
C20 C19 C24 C25 180.0(3) . .
C5 C19 C24 C25 0.1(5) . .
C28 O2A C27 O2 -40.6(6) . .
C28 O2A C27 C22 61.6(10) . .
C28 O2 C27 O2A 41.8(5) . .
C28 O2 C27 C22 -60.4(6) . .
C23 C22 C27 O2A -127.7(6) . .
C21 C22 C27 O2A 52.6(6) . .
C23 C22 C27 O2 -71.6(5) . .
C21 C22 C27 O2 108.8(5) . .
C27 O2 C28 O2A -40.6(5) . .
C27 O2A C28 O2 41.8(6) . .
C40 C29 C30 C31 -176.2(16) . .
C29 C30 C31 C32 -107(3) . .
C30 C31 C32 C33 -63(2) . .
C31 C32 C33 C34 141(2) . .
C32 C33 C34 C35 -132.9(17) . .
C33 C34 C35 C36 110.5(15) . .
C34 C35 C36 C37 -67.9(16) . .
C35 C36 C37 C38 -115.3(17) . .
C36 C37 C38 C39 -134.9(17) . .
C37 C38 C39 C40 -95.0(15) . .
C38 C39 C40 C29 83.8(13) . .
C30 C29 C40 C39 -88(3) . .
C40A C29A C30A C31A -162.0(11) . .
C29A C30A C31A C32A 116.4(15) . .
C30A C31A C32A C33A -83.3(14) . .
C31A C32A C33A C34A 128.2(19) . .
C32A C33A C34A C35A -162.0(14) . .
C33A C34A C35A C36A 127.7(17) . .
C34A C35A C36A C37A -48(2) . .
C35A C36A C37A C38A -61(3) . .
C36A C37A C38A C39A 159.4(17) . .
C37A C38A C39A C40A -108(2) . .
C38A C39A C40A C29A -4(3) . .
C30A C29A C40A C39A 108(2) . .
C50 C41 C42 C43 -173.1(17) . .
C46 C41 C42 C43 -65(2) . .
C41 C42 C43 C44 72.7(19) . .
C42 C43 C44 C45 -87(4) . .
C43 C44 C45 C46 78(3) . .
C44 C45 C46 C47 179.3(17) . .
C44 C45 C46 C41 -60.7(19) . .
C50 C41 C46 C45 167(2) . .
C42 C41 C46 C45 61(3) . .
C50 C41 C46 C47 -68(2) . .
C42 C41 C46 C47 -174.7(19) . .
C45 C46 C47 C48 -167.5(17) . .
C41 C46 C47 C48 70(2) . .
C46 C47 C48 C49 -68(2) . .
C47 C48 C49 C50 60(3) . .
C46 C41 C50 C49 66(2) . .
C42 C41 C50 C49 179(2) . .
C48 C49 C50 C41 -60(3) . .
