#------------------------------------------------------------------------------
#$Date: 2021-09-06 12:37:37 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268596 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/84/7128468.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_7128468
loop_
_publ_author_name
'Yubuta, Ayaka'
'Tsurusaki, Akihiro'
'Kamikawa, Ken'
_publ_section_title
;
 Transformation from triple helicene to double helicene embedding adjacent
 stereogenic carbon atoms and axial stereogenicity.
;
_journal_issue                   54
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6600
_journal_page_last               6603
_journal_paper_doi               10.1039/d1cc02393d
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C51 H34 O5, 2(C4 H10 O)'
_chemical_formula_sum            'C59 H54 O7'
_chemical_formula_weight         875.02
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-04-23 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
_cell_angle_alpha                94.345(16)
_cell_angle_beta                 108.46(2)
_cell_angle_gamma                110.631(14)
_cell_formula_units_Z            2
_cell_length_a                   11.541(4)
_cell_length_b                   14.334(7)
_cell_length_c                   15.473(6)
_cell_measurement_reflns_used    5144
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.4662
_cell_measurement_theta_min      3.0058
_cell_volume                     2221.1(16)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'SHELXL-2014/7 and Yadokari-XG 2009 (Kabuto et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22810
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.477
_diffrn_reflns_theta_min         3.006
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9243
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_description       Prism
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         9989
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0760
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1664P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2263
_refine_ls_wR_factor_ref         0.2486
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6825
_reflns_number_total             9989
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc02393d2.cif
_cod_data_source_block           THOHd
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7128466--7128469.cif.
;
_cod_database_code               7128468
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.979
_shelx_estimated_absorpt_t_max   0.991
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O3 O 0.92655(16) 0.60419(13) 0.02622(11) 0.0388(4) Uani 1 1 d . . . . .
O1 O 0.60905(15) 0.48095(13) 0.04335(12) 0.0417(4) Uani 1 1 d . . . . .
H1 H 0.5797 0.4801 -0.0139 0.062 Uiso 1 1 calc R U . . .
O5 O 0.69790(16) 0.55665(14) 0.25162(12) 0.0469(5) Uani 1 1 d . . . . .
C35 C 0.9285(2) 0.32119(15) 0.34980(14) 0.0287(4) Uani 1 1 d . . . . .
C7 C 0.97654(19) 0.79964(15) 0.25569(14) 0.0268(4) Uani 1 1 d . . . . .
O2 O 0.72017(18) 0.53192(14) -0.08173(12) 0.0491(5) Uani 1 1 d . . . . .
C26 C 1.13883(19) 0.69361(15) 0.25187(13) 0.0247(4) Uani 1 1 d . . . . .
C5 C 0.93292(19) 0.52723(15) 0.21236(14) 0.0260(4) Uani 1 1 d . . . . .
C4 C 0.99758(19) 0.63969(15) 0.22775(14) 0.0255(4) Uani 1 1 d . . . . .
C18 C 1.32576(19) 0.85446(15) 0.27008(13) 0.0262(4) Uani 1 1 d . . . . .
C19 C 1.3771(2) 0.95941(16) 0.26864(15) 0.0318(5) Uani 1 1 d . . . . .
H19 H 1.3277 0.9985 0.2751 0.038 Uiso 1 1 calc R U . . .
C25 C 1.2175(2) 0.63971(15) 0.23934(14) 0.0281(4) Uani 1 1 d . . . . .
H25 H 1.1802 0.5673 0.2272 0.034 Uiso 1 1 calc R U . . .
C27 C 0.97706(19) 0.47532(15) 0.28444(14) 0.0260(4) Uani 1 1 d . . . . .
C17 C 1.19629(19) 0.80116(15) 0.27584(13) 0.0243(4) Uani 1 1 d . . . . .
C16 C 1.11625(19) 0.85091(15) 0.29828(14) 0.0255(4) Uani 1 1 d . . . . .
C3 C 0.91813(19) 0.69384(15) 0.20915(14) 0.0261(4) Uani 1 1 d . . . . .
C22 C 1.5251(2) 0.84822(17) 0.24893(15) 0.0345(5) Uani 1 1 d . . . . .
H22 H 1.5764 0.8106 0.2427 0.041 Uiso 1 1 calc R U . . .
C2 C 0.7736(2) 0.63995(16) 0.14137(15) 0.0320(5) Uani 1 1 d . . . . .
C24 C 1.3437(2) 0.68932(16) 0.24441(14) 0.0295(5) Uani 1 1 d . . . . .
H24 H 1.3956 0.6517 0.2400 0.035 Uiso 1 1 calc R U . . .
C29 C 1.1038(2) 0.48428(16) 0.44577(15) 0.0327(5) Uani 1 1 d . . . . .
H29 H 1.1745 0.5223 0.5030 0.039 Uiso 1 1 calc R U . . .
O4 O 0.58419(17) 0.64256(15) 0.17551(15) 0.0571(5) Uani 1 1 d . . . . .
C23 C 1.4002(2) 0.79765(16) 0.25634(14) 0.0287(5) Uani 1 1 d . . . . .
C6 C 0.8171(2) 0.47410(16) 0.13714(14) 0.0293(4) Uani 1 1 d . . . . .
C15 C 1.1705(2) 0.94281(15) 0.36857(14) 0.0272(4) Uani 1 1 d . . . . .
C28 C 1.0751(2) 0.53120(16) 0.37382(14) 0.0297(5) Uani 1 1 d . . . . .
H28 H 1.1213 0.6028 0.3831 0.036 Uiso 1 1 calc R U . . .
C8 C 0.8932(2) 0.84887(17) 0.27066(15) 0.0319(5) Uani 1 1 d . . . . .
H8 H 0.7994 0.8162 0.2393 0.038 Uiso 1 1 calc R U . . .
C37 C 0.8270(2) 0.31335(15) 0.17488(15) 0.0311(5) Uani 1 1 d . . . . .
C31 C 1.0466(2) 0.33239(17) 0.51516(15) 0.0357(5) Uani 1 1 d . . . . .
H31 H 1.1174 0.3697 0.5725 0.043 Uiso 1 1 calc R U . . .
C10 C 1.0853(2) 0.98952(17) 0.38184(16) 0.0335(5) Uani 1 1 d . . . . .
C30 C 1.0290(2) 0.37865(16) 0.43642(15) 0.0299(5) Uani 1 1 d . . . . .
C36 C 0.9128(2) 0.36856(15) 0.26906(14) 0.0274(4) Uani 1 1 d . . . . .
C47 C 0.7956(2) 0.55662(17) -0.00200(16) 0.0355(5) Uani 1 1 d . . . . .
C34 C 0.8392(2) 0.22225(16) 0.34807(16) 0.0350(5) Uani 1 1 d . . . . .
H34 H 0.7663 0.1842 0.2919 0.042 Uiso 1 1 calc R U . . .
C20 C 1.4962(2) 1.00597(17) 0.25819(16) 0.0370(5) Uani 1 1 d . . . . .
H20 H 1.5272 1.0762 0.2560 0.044 Uiso 1 1 calc R U . . .
C9 C 0.9471(2) 0.94159(18) 0.32918(16) 0.0355(5) Uani 1 1 d . . . . .
H9 H 0.8908 0.9748 0.3348 0.043 Uiso 1 1 calc R U . . .
C46 C 0.7681(2) 0.36467(16) 0.11231(15) 0.0320(5) Uani 1 1 d . . . . .
C32 C 0.9629(3) 0.23511(18) 0.50907(16) 0.0383(5) Uani 1 1 d . . . . .
H32 H 0.9771 0.2042 0.5615 0.046 Uiso 1 1 calc R U . . .
C33 C 0.8559(2) 0.18079(17) 0.42544(16) 0.0378(5) Uani 1 1 d . . . . .
H33 H 0.7946 0.1146 0.4225 0.045 Uiso 1 1 calc R U . . .
C21 C 1.5733(2) 0.95053(17) 0.25058(16) 0.0366(5) Uani 1 1 d . . . . .
H21 H 1.6581 0.9840 0.2466 0.044 Uiso 1 1 calc R U . . .
C50 C 0.6741(2) 0.61383(18) 0.19080(17) 0.0385(5) Uani 1 1 d . . . . .
C11 C 1.1367(3) 1.07720(18) 0.45265(17) 0.0418(6) Uani 1 1 d . . . . .
H11 H 1.0805 1.1105 0.4583 0.050 Uiso 1 1 calc R U . . .
C1 C 0.7487(2) 0.53556(16) 0.08033(15) 0.0322(5) Uani 1 1 d . . . . .
C38 C 0.8062(2) 0.20899(16) 0.14028(16) 0.0372(5) Uani 1 1 d . . . . .
C14 C 1.3040(2) 0.98286(16) 0.43554(15) 0.0321(5) Uani 1 1 d . . . . .
H14 H 1.3627 0.9515 0.4312 0.039 Uiso 1 1 calc R U . . .
C13 C 1.3482(2) 1.06560(17) 0.50560(17) 0.0398(6) Uani 1 1 d . . . . .
H13 H 1.4365 1.0899 0.5500 0.048 Uiso 1 1 calc R U . . .
C12 C 1.2656(3) 1.11506(19) 0.51315(18) 0.0458(6) Uani 1 1 d . . . . .
H12 H 1.2992 1.1747 0.5601 0.055 Uiso 1 1 calc R U . . .
C39 C 0.8909(3) 0.16235(17) 0.18502(17) 0.0426(6) Uani 1 1 d . . . . .
H39 H 0.9649 0.1994 0.2409 0.051 Uiso 1 1 calc R U . . .
C43 C 0.7045(3) 0.15432(18) 0.05277(17) 0.0453(6) Uani 1 1 d . . . . .
C44 C 0.6359(3) 0.20611(19) -0.00308(18) 0.0496(7) Uani 1 1 d . . . . .
H44 H 0.5644 0.1688 -0.0601 0.059 Uiso 1 1 calc R U . . .
C49 C 0.7380(2) 0.70612(19) 0.07229(18) 0.0439(6) Uani 1 1 d . . . . .
H49 H 0.6551 0.6643 0.0200 0.066 Uiso 1 1 calc R U . . .
H49A H 0.8099 0.7342 0.0488 0.066 Uiso 1 1 calc R U . . .
H49B H 0.7262 0.7620 0.1039 0.066 Uiso 1 1 calc R U . . .
C45 C 0.6691(3) 0.30711(18) 0.02236(17) 0.0435(6) Uani 1 1 d . . . . .
H45 H 0.6266 0.3406 -0.0195 0.052 Uiso 1 1 calc R U . . .
C48 C 0.9817(3) 0.6328(2) -0.04451(18) 0.0523(7) Uani 1 1 d . . . . .
H48 H 0.9700 0.5713 -0.0846 0.078 Uiso 1 1 calc R U . . .
H48A H 1.0768 0.6764 -0.0145 0.078 Uiso 1 1 calc R U . . .
H48B H 0.9357 0.6701 -0.0823 0.078 Uiso 1 1 calc R U . . .
C41 C 0.7585(4) 0.0080(2) 0.0675(2) 0.0772(12) Uani 1 1 d . . . . .
H41 H 0.7393 -0.0616 0.0456 0.093 Uiso 1 1 calc R U . . .
C40 C 0.8682(4) 0.0644(2) 0.1493(2) 0.0617(9) Uani 1 1 d . . . . .
H40 H 0.9271 0.0346 0.1801 0.074 Uiso 1 1 calc R U . . .
C51 C 0.6010(3) 0.5203(3) 0.2952(2) 0.0713(9) Uani 1 1 d . . . . .
H51 H 0.6085 0.5774 0.3387 0.107 Uiso 1 1 calc R U . . .
H51A H 0.6176 0.4685 0.3292 0.107 Uiso 1 1 calc R U . . .
H51B H 0.5112 0.4904 0.2472 0.107 Uiso 1 1 calc R U . . .
C42 C 0.6803(4) 0.0525(2) 0.0199(2) 0.0631(9) Uani 1 1 d . . . . .
H42 H 0.6079 0.0146 -0.0366 0.076 Uiso 1 1 calc R U . . .
O6 O 0.4445(3) 0.3336(3) 0.3989(2) 0.1050(10) Uani 1 1 d . . . . .
C52 C 0.6022(4) 0.2641(3) 0.4596(3) 0.0879(12) Uani 1 1 d . . . . .
H52 H 0.5387 0.2037 0.4108 0.132 Uiso 1 1 calc R U . . .
H52A H 0.6458 0.2427 0.5151 0.132 Uiso 1 1 calc R U . . .
H52B H 0.6694 0.3063 0.4371 0.132 Uiso 1 1 calc R U . . .
C53 C 0.5305(4) 0.3239(3) 0.4834(4) 0.0957(13) Uani 1 1 d . . . . .
H53 H 0.4782 0.2886 0.5198 0.115 Uiso 1 1 calc R U . . .
H53A H 0.5949 0.3921 0.5215 0.115 Uiso 1 1 calc R U . . .
C55 C 0.2662(4) 0.3816(4) 0.3125(4) 0.1054(15) Uani 1 1 d . . . . .
H55 H 0.3249 0.4367 0.2931 0.158 Uiso 1 1 calc R U . . .
H55A H 0.1939 0.3991 0.3183 0.158 Uiso 1 1 calc R U . . .
H55B H 0.2288 0.3182 0.2658 0.158 Uiso 1 1 calc R U . . .
C54 C 0.3480(6) 0.3669(5) 0.4089(5) 0.138(2) Uani 1 1 d . . . . .
H54 H 0.3918 0.4323 0.4551 0.165 Uiso 1 1 calc R U . . .
H54A H 0.2875 0.3161 0.4318 0.165 Uiso 1 1 calc R U . . .
O8 O 0.2134(6) 0.1540(4) 0.1406(4) 0.073(2) Uiso 0.421(8) 1 d D . P A 2
C58 C 0.3721(10) 0.2243(8) 0.1773(9) 0.120(3) Uiso 0.579(8) 1 d . . P A 1
H58 H 0.3310 0.2732 0.1580 0.145 Uiso 0.579(8) 1 calc R U P A 1
H58A H 0.4053 0.2345 0.2461 0.145 Uiso 0.579(8) 1 calc R U P A 1
C57 C 0.1804(11) 0.1587(9) 0.0624(9) 0.137(4) Uiso 0.579(8) 1 d D . P A 1
H57 H 0.1772 0.2201 0.0937 0.164 Uiso 0.579(8) 1 calc R U P A 1
H57A H 0.2113 0.1766 0.0107 0.164 Uiso 0.579(8) 1 calc R U P A 1
C56 C 0.051(2) 0.0804(14) 0.0255(17) 0.269(10) Uiso 0.579(8) 1 d D . P A 1
H56 H -0.0092 0.1038 -0.0187 0.403 Uiso 0.579(8) 1 calc R U P A 1
H56A H 0.0534 0.0199 -0.0066 0.403 Uiso 0.579(8) 1 calc R U P A 1
H56B H 0.0193 0.0633 0.0763 0.403 Uiso 0.579(8) 1 calc R U P A 1
O7 O 0.2848(16) 0.1257(11) 0.1356(10) 0.241(6) Uiso 0.579(8) 1 d . . P A 1
C60 C 0.0544(19) -0.0756(12) 0.0698(14) 0.172(7) Uiso 0.421(8) 1 d D . P A 2
H60 H 0.0795 -0.1152 0.1159 0.258 Uiso 0.421(8) 1 calc R U P A 2
H60A H -0.0400 -0.0888 0.0533 0.258 Uiso 0.421(8) 1 calc R U P A 2
H60B H 0.0699 -0.0957 0.0138 0.258 Uiso 0.421(8) 1 calc R U P A 2
C61 C 0.142(4) 0.0423(14) 0.112(3) 0.37(2) Uiso 0.421(8) 1 d D . P A 2
H61 H 0.1194 0.0383 0.1692 0.450 Uiso 0.421(8) 1 calc R U P A 2
H61A H 0.2258 0.0316 0.1309 0.450 Uiso 0.421(8) 1 calc R U P A 2
C59 C 0.4707(9) 0.2334(6) 0.1441(7) 0.058(2) Uiso 0.579(8) 1 d . . P A 1
H59 H 0.5410 0.3022 0.1693 0.087 Uiso 0.579(8) 1 calc R U P A 1
H59A H 0.5078 0.1831 0.1631 0.087 Uiso 0.579(8) 1 calc R U P A 1
H59B H 0.4343 0.2214 0.0759 0.087 Uiso 0.579(8) 1 calc R U P A 1
C63 C 0.4927(13) 0.2480(9) 0.1637(10) 0.068(4) Uiso 0.421(8) 1 d . . P A 2
H63 H 0.5464 0.3072 0.1454 0.102 Uiso 0.421(8) 1 calc R U P A 2
H63A H 0.5279 0.2571 0.2317 0.102 Uiso 0.421(8) 1 calc R U P A 2
H63B H 0.4965 0.1862 0.1352 0.102 Uiso 0.421(8) 1 calc R U P A 2
C62 C 0.339(3) 0.237(3) 0.128(3) 0.34(2) Uiso 0.421(8) 1 d D . P A 2
H62 H 0.3436 0.3036 0.1558 0.411 Uiso 0.421(8) 1 calc R U P A 2
H62A H 0.3126 0.2337 0.0605 0.411 Uiso 0.421(8) 1 calc R U P 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
C47 O3 C48 117.05(19) . . ?
C50 O5 C51 115.9(2) . . ?
C30 C35 C34 117.5(2) . . ?
C30 C35 C36 119.23(19) . . ?
C34 C35 C36 122.98(19) . . ?
C16 C7 C8 119.39(19) . . ?
C16 C7 C3 119.93(17) . . ?
C8 C7 C3 120.06(18) . . ?
C17 C26 C25 119.57(18) . . ?
C17 C26 C4 119.76(17) . . ?
C25 C26 C4 120.12(17) . . ?
C6 C5 C27 119.18(18) . . ?
C6 C5 C4 119.82(18) . . ?
C27 C5 C4 120.05(17) . . ?
C3 C4 C26 118.51(18) . . ?
C3 C4 C5 118.52(18) . . ?
C26 C4 C5 122.64(17) . . ?
C19 C18 C23 117.43(18) . . ?
C19 C18 C17 123.13(18) . . ?
C23 C18 C17 119.16(18) . . ?
C20 C19 C18 121.6(2) . . ?
C24 C25 C26 121.52(19) . . ?
C36 C27 C28 119.51(18) . . ?
C36 C27 C5 119.17(18) . . ?
C28 C27 C5 121.01(18) . . ?
C26 C17 C16 116.84(17) . . ?
C26 C17 C18 118.46(17) . . ?
C16 C17 C18 124.55(18) . . ?
C7 C16 C15 118.51(18) . . ?
C7 C16 C17 117.33(17) . . ?
C15 C16 C17 123.78(18) . . ?
C4 C3 C7 117.57(18) . . ?
C4 C3 C2 119.19(18) . . ?
C7 C3 C2 123.24(17) . . ?
C21 C22 C23 121.0(2) . . ?
C50 C2 C3 112.81(18) . . ?
C50 C2 C49 108.50(19) . . ?
C3 C2 C49 110.71(18) . . ?
C50 C2 C1 106.49(17) . . ?
C3 C2 C1 111.70(16) . . ?
C49 C2 C1 106.31(18) . . ?
C25 C24 C23 120.83(18) . . ?
C28 C29 C30 120.64(19) . . ?
C22 C23 C18 119.8(2) . . ?
C22 C23 C24 120.75(19) . . ?
C18 C23 C24 119.36(18) . . ?
C5 C6 C46 119.57(19) . . ?
C5 C6 C1 117.64(18) . . ?
C46 C6 C1 122.73(18) . . ?
C10 C15 C14 116.86(19) . . ?
C10 C15 C16 119.76(19) . . ?
C14 C15 C16 122.81(18) . . ?
C29 C28 C27 121.43(19) . . ?
C9 C8 C7 120.8(2) . . ?
C46 C37 C36 118.62(19) . . ?
C46 C37 C38 118.62(19) . . ?
C36 C37 C38 122.6(2) . . ?
C32 C31 C30 120.7(2) . . ?
C11 C10 C9 120.5(2) . . ?
C11 C10 C15 120.1(2) . . ?
C9 C10 C15 119.16(19) . . ?
C35 C30 C29 119.53(19) . . ?
C35 C30 C31 119.6(2) . . ?
C29 C30 C31 120.69(19) . . ?
C27 C36 C37 117.88(18) . . ?
C27 C36 C35 118.11(18) . . ?
C37 C36 C35 123.83(18) . . ?
O2 C47 O3 125.0(2) . . ?
O2 C47 C1 122.9(2) . . ?
O3 C47 C1 112.04(18) . . ?
C33 C34 C35 121.4(2) . . ?
C19 C20 C21 120.5(2) . . ?
C8 C9 C10 121.28(19) . . ?
C37 C46 C6 118.77(18) . . ?
C37 C46 C45 119.0(2) . . ?
C6 C46 C45 122.0(2) . . ?
C31 C32 C33 119.9(2) . . ?
C34 C33 C32 120.5(2) . . ?
C22 C21 C20 119.5(2) . . ?
O4 C50 O5 124.3(2) . . ?
O4 C50 C2 123.5(2) . . ?
O5 C50 C2 112.27(19) . . ?
C12 C11 C10 121.1(2) . . ?
O1 C1 C6 110.64(18) . . ?
O1 C1 C47 107.96(17) . . ?
C6 C1 C47 110.13(18) . . ?
O1 C1 C2 105.23(17) . . ?
C6 C1 C2 112.78(17) . . ?
C47 C1 C2 109.89(18) . . ?
C39 C38 C43 117.4(2) . . ?
C39 C38 C37 123.2(2) . . ?
C43 C38 C37 119.2(2) . . ?
C13 C14 C15 120.9(2) . . ?
C14 C13 C12 121.2(2) . . ?
C11 C12 C13 119.6(2) . . ?
C40 C39 C38 121.1(3) . . ?
C42 C43 C44 121.1(2) . . ?
C42 C43 C38 119.8(3) . . ?
C44 C43 C38 118.9(2) . . ?
C45 C44 C43 121.9(2) . . ?
C44 C45 C46 120.8(2) . . ?
C42 C41 C40 119.9(3) . . ?
C39 C40 C41 120.3(3) . . ?
C41 C42 C43 120.9(3) . . ?
C54 O6 C53 114.5(4) . . ?
O6 C53 C52 108.1(4) . . ?
O6 C54 C55 109.5(4) . . ?
C61 O8 C62 136(3) . . ?
C59 C58 O7 101.3(11) . . ?
C56 C57 O7 112.2(14) . . ?
C58 O7 C57 93.6(11) . . ?
O8 C61 C60 173(4) . . ?
O8 C62 C63 129(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O3 C47 1.323(3) . ?
O3 C48 1.448(3) . ?
O1 C1 1.414(3) . ?
O5 C50 1.321(3) . ?
O5 C51 1.449(3) . ?
C35 C30 1.412(3) . ?
C35 C34 1.422(3) . ?
C35 C36 1.458(3) . ?
C7 C16 1.412(3) . ?
C7 C8 1.439(3) . ?
C7 C3 1.442(3) . ?
O2 C47 1.201(3) . ?
C26 C17 1.411(3) . ?
C26 C25 1.429(3) . ?
C26 C4 1.441(3) . ?
C5 C6 1.373(3) . ?
C5 C27 1.446(3) . ?
C5 C4 1.481(3) . ?
C4 C3 1.376(3) . ?
C18 C19 1.414(3) . ?
C18 C23 1.424(3) . ?
C18 C17 1.454(3) . ?
C19 C20 1.368(3) . ?
C25 C24 1.350(3) . ?
C27 C36 1.408(3) . ?
C27 C28 1.427(3) . ?
C17 C16 1.453(3) . ?
C16 C15 1.442(3) . ?
C3 C2 1.530(3) . ?
C22 C21 1.368(3) . ?
C22 C23 1.414(3) . ?
C2 C50 1.530(3) . ?
C2 C49 1.537(3) . ?
C2 C1 1.589(3) . ?
C24 C23 1.427(3) . ?
C29 C28 1.356(3) . ?
C29 C30 1.423(3) . ?
O4 C50 1.209(3) . ?
C6 C46 1.440(3) . ?
C6 C1 1.529(3) . ?
C15 C10 1.425(3) . ?
C15 C14 1.433(3) . ?
C8 C9 1.361(3) . ?
C37 C46 1.409(3) . ?
C37 C36 1.446(3) . ?
C37 C38 1.458(3) . ?
C31 C32 1.364(3) . ?
C31 C30 1.423(3) . ?
C10 C11 1.409(3) . ?
C10 C9 1.414(3) . ?
C47 C1 1.545(3) . ?
C34 C33 1.366(3) . ?
C20 C21 1.410(3) . ?
C46 C45 1.442(3) . ?
C32 C33 1.401(3) . ?
C11 C12 1.362(4) . ?
C38 C39 1.408(4) . ?
C38 C43 1.418(3) . ?
C14 C13 1.368(3) . ?
C13 C12 1.400(3) . ?
C39 C40 1.370(3) . ?
C43 C42 1.406(4) . ?
C43 C44 1.416(4) . ?
C44 C45 1.351(4) . ?
C41 C42 1.349(5) . ?
C41 C40 1.404(5) . ?
O6 C54 1.402(5) . ?
O6 C53 1.420(5) . ?
C52 C53 1.483(6) . ?
C55 C54 1.568(8) . ?
O8 C61 1.474(17) . ?
O8 C62 1.594(19) . ?
C58 C59 1.360(13) . ?
C58 O7 1.370(15) . ?
C57 C56 1.413(15) . ?
C57 O7 1.604(17) . ?
C60 C61 1.586(16) . ?
C63 C62 1.63(4) . ?
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
C17 C26 C4 C3 13.8(3) . . . . ?
C25 C26 C4 C3 -157.62(19) . . . . ?
C17 C26 C4 C5 -172.88(18) . . . . ?
C25 C26 C4 C5 15.7(3) . . . . ?
C6 C5 C4 C3 38.3(3) . . . . ?
C27 C5 C4 C3 -130.4(2) . . . . ?
C6 C5 C4 C26 -135.0(2) . . . . ?
C27 C5 C4 C26 56.3(3) . . . . ?
C23 C18 C19 C20 -2.5(3) . . . . ?
C17 C18 C19 C20 -176.5(2) . . . . ?
C17 C26 C25 C24 -4.0(3) . . . . ?
C4 C26 C25 C24 167.44(19) . . . . ?
C6 C5 C27 C36 10.1(3) . . . . ?
C4 C5 C27 C36 178.93(18) . . . . ?
C6 C5 C27 C28 -163.57(19) . . . . ?
C4 C5 C27 C28 5.2(3) . . . . ?
C25 C26 C17 C16 -172.97(18) . . . . ?
C4 C26 C17 C16 15.5(3) . . . . ?
C25 C26 C17 C18 11.3(3) . . . . ?
C4 C26 C17 C18 -160.17(18) . . . . ?
C19 C18 C17 C26 163.16(19) . . . . ?
C23 C18 C17 C26 -10.7(3) . . . . ?
C19 C18 C17 C16 -12.2(3) . . . . ?
C23 C18 C17 C16 173.99(18) . . . . ?
C8 C7 C16 C15 11.0(3) . . . . ?
C3 C7 C16 C15 -159.98(18) . . . . ?
C8 C7 C16 C17 -175.77(18) . . . . ?
C3 C7 C16 C17 13.2(3) . . . . ?
C26 C17 C16 C7 -28.6(3) . . . . ?
C18 C17 C16 C7 146.8(2) . . . . ?
C26 C17 C16 C15 144.2(2) . . . . ?
C18 C17 C16 C15 -40.4(3) . . . . ?
C26 C4 C3 C7 -29.6(3) . . . . ?
C5 C4 C3 C7 156.83(18) . . . . ?
C26 C4 C3 C2 150.68(19) . . . . ?
C5 C4 C3 C2 -22.9(3) . . . . ?
C16 C7 C3 C4 16.1(3) . . . . ?
C8 C7 C3 C4 -154.89(19) . . . . ?
C16 C7 C3 C2 -164.23(19) . . . . ?
C8 C7 C3 C2 24.8(3) . . . . ?
C4 C3 C2 C50 103.7(2) . . . . ?
C7 C3 C2 C50 -76.0(3) . . . . ?
C4 C3 C2 C49 -134.5(2) . . . . ?
C7 C3 C2 C49 45.8(3) . . . . ?
C4 C3 C2 C1 -16.2(3) . . . . ?
C7 C3 C2 C1 164.07(19) . . . . ?
C26 C25 C24 C23 -4.2(3) . . . . ?
C21 C22 C23 C18 -3.0(3) . . . . ?
C21 C22 C23 C24 173.1(2) . . . . ?
C19 C18 C23 C22 4.7(3) . . . . ?
C17 C18 C23 C22 178.86(19) . . . . ?
C19 C18 C23 C24 -171.42(19) . . . . ?
C17 C18 C23 C24 2.8(3) . . . . ?
C25 C24 C23 C22 -171.3(2) . . . . ?
C25 C24 C23 C18 4.8(3) . . . . ?
C27 C5 C6 C46 -22.8(3) . . . . ?
C4 C5 C6 C46 168.35(18) . . . . ?
C27 C5 C6 C1 159.93(18) . . . . ?
C4 C5 C6 C1 -8.9(3) . . . . ?
C7 C16 C15 C10 -11.0(3) . . . . ?
C17 C16 C15 C10 176.22(19) . . . . ?
C7 C16 C15 C14 160.0(2) . . . . ?
C17 C16 C15 C14 -12.7(3) . . . . ?
C30 C29 C28 C27 -5.2(3) . . . . ?
C36 C27 C28 C29 -3.0(3) . . . . ?
C5 C27 C28 C29 170.7(2) . . . . ?
C16 C7 C8 C9 -3.6(3) . . . . ?
C3 C7 C8 C9 167.4(2) . . . . ?
C14 C15 C10 C11 6.1(3) . . . . ?
C16 C15 C10 C11 177.7(2) . . . . ?
C14 C15 C10 C9 -168.1(2) . . . . ?
C16 C15 C10 C9 3.5(3) . . . . ?
C34 C35 C30 C29 -167.8(2) . . . . ?
C36 C35 C30 C29 6.4(3) . . . . ?
C34 C35 C30 C31 7.0(3) . . . . ?
C36 C35 C30 C31 -178.83(19) . . . . ?
C28 C29 C30 C35 3.3(3) . . . . ?
C28 C29 C30 C31 -171.4(2) . . . . ?
C32 C31 C30 C35 -3.6(3) . . . . ?
C32 C31 C30 C29 171.1(2) . . . . ?
C28 C27 C36 C37 -172.24(19) . . . . ?
C5 C27 C36 C37 14.0(3) . . . . ?
C28 C27 C36 C35 12.4(3) . . . . ?
C5 C27 C36 C35 -161.35(18) . . . . ?
C46 C37 C36 C27 -25.6(3) . . . . ?
C38 C37 C36 C27 150.0(2) . . . . ?
C46 C37 C36 C35 149.4(2) . . . . ?
C38 C37 C36 C35 -34.9(3) . . . . ?
C30 C35 C36 C27 -14.2(3) . . . . ?
C34 C35 C36 C27 159.7(2) . . . . ?
C30 C35 C36 C37 170.82(19) . . . . ?
C34 C35 C36 C37 -15.3(3) . . . . ?
C48 O3 C47 O2 3.2(3) . . . . ?
C48 O3 C47 C1 -176.9(2) . . . . ?
C30 C35 C34 C33 -5.1(3) . . . . ?
C36 C35 C34 C33 -179.1(2) . . . . ?
C18 C19 C20 C21 -1.4(3) . . . . ?
C7 C8 C9 C10 -4.3(4) . . . . ?
C11 C10 C9 C8 -169.9(2) . . . . ?
C15 C10 C9 C8 4.2(3) . . . . ?
C36 C37 C46 C6 13.4(3) . . . . ?
C38 C37 C46 C6 -162.5(2) . . . . ?
C36 C37 C46 C45 -172.0(2) . . . . ?
C38 C37 C46 C45 12.2(3) . . . . ?
C5 C6 C46 C37 11.0(3) . . . . ?
C1 C6 C46 C37 -171.9(2) . . . . ?
C5 C6 C46 C45 -163.5(2) . . . . ?
C1 C6 C46 C45 13.6(3) . . . . ?
C30 C31 C32 C33 -1.9(3) . . . . ?
C35 C34 C33 C32 -0.3(4) . . . . ?
C31 C32 C33 C34 3.9(4) . . . . ?
C23 C22 C21 C20 -1.1(3) . . . . ?
C19 C20 C21 C22 3.3(3) . . . . ?
C51 O5 C50 O4 5.6(4) . . . . ?
C51 O5 C50 C2 -174.4(2) . . . . ?
C3 C2 C50 O4 123.0(2) . . . . ?
C49 C2 C50 O4 -0.1(3) . . . . ?
C1 C2 C50 O4 -114.1(2) . . . . ?
C3 C2 C50 O5 -57.0(2) . . . . ?
C49 C2 C50 O5 179.91(18) . . . . ?
C1 C2 C50 O5 65.8(2) . . . . ?
C9 C10 C11 C12 169.9(2) . . . . ?
C15 C10 C11 C12 -4.2(4) . . . . ?
C5 C6 C1 O1 -147.75(19) . . . . ?
C46 C6 C1 O1 35.1(3) . . . . ?
C5 C6 C1 C47 93.0(2) . . . . ?
C46 C6 C1 C47 -84.2(2) . . . . ?
C5 C6 C1 C2 -30.2(3) . . . . ?
C46 C6 C1 C2 152.66(19) . . . . ?
O2 C47 C1 O1 2.5(3) . . . . ?
O3 C47 C1 O1 -177.48(17) . . . . ?
O2 C47 C1 C6 123.4(2) . . . . ?
O3 C47 C1 C6 -56.6(2) . . . . ?
O2 C47 C1 C2 -111.8(2) . . . . ?
O3 C47 C1 C2 68.3(2) . . . . ?
C50 C2 C1 O1 39.2(2) . . . . ?
C3 C2 C1 O1 162.79(17) . . . . ?
C49 C2 C1 O1 -76.3(2) . . . . ?
C50 C2 C1 C6 -81.5(2) . . . . ?
C3 C2 C1 C6 42.1(2) . . . . ?
C49 C2 C1 C6 162.96(18) . . . . ?
C50 C2 C1 C47 155.23(18) . . . . ?
C3 C2 C1 C47 -81.2(2) . . . . ?
C49 C2 C1 C47 39.7(2) . . . . ?
C46 C37 C38 C39 158.8(2) . . . . ?
C36 C37 C38 C39 -16.9(3) . . . . ?
C46 C37 C38 C43 -14.6(3) . . . . ?
C36 C37 C38 C43 169.7(2) . . . . ?
C10 C15 C14 C13 -3.4(3) . . . . ?
C16 C15 C14 C13 -174.7(2) . . . . ?
C15 C14 C13 C12 -1.3(4) . . . . ?
C10 C11 C12 C13 -0.7(4) . . . . ?
C14 C13 C12 C11 3.4(4) . . . . ?
C43 C38 C39 C40 -5.7(4) . . . . ?
C37 C38 C39 C40 -179.2(2) . . . . ?
C39 C38 C43 C42 8.3(4) . . . . ?
C37 C38 C43 C42 -177.9(2) . . . . ?
C39 C38 C43 C44 -166.9(3) . . . . ?
C37 C38 C43 C44 6.9(4) . . . . ?
C42 C43 C44 C45 -171.7(3) . . . . ?
C38 C43 C44 C45 3.5(4) . . . . ?
C43 C44 C45 C46 -6.0(4) . . . . ?
C37 C46 C45 C44 -2.1(4) . . . . ?
C6 C46 C45 C44 172.4(2) . . . . ?
C38 C39 C40 C41 -0.7(4) . . . . ?
C42 C41 C40 C39 4.8(5) . . . . ?
C40 C41 C42 C43 -2.1(6) . . . . ?
C44 C43 C42 C41 170.6(3) . . . . ?
C38 C43 C42 C41 -4.6(5) . . . . ?
C54 O6 C53 C52 165.7(4) . . . . ?
C53 O6 C54 C55 176.2(4) . . . . ?
C59 C58 O7 C57 -106.1(11) . . . . ?
C56 C57 O7 C58 -158.9(16) . . . . ?
C61 O8 C62 C63 -60(6) . . . . ?
