#------------------------------------------------------------------------------
#$Date: 2019-12-23 19:03:34 +0200 (Mon, 23 Dec 2019) $
#$Revision: 245507 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/72/4517248.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_4517248
loop_
_publ_author_name
'Alice Heskia'
'Thierry Maris'
'James D. Wuest'
_publ_contact_author_email       thierry.maris@umontreal.ca
_publ_contact_author_id_orcid    0000-0001-9731-4046
_publ_contact_author_name        'Thierry Maris'
_publ_contact_author_phone       '514 340 4177 2579'
_publ_section_title
;
 Putting Fullerenes in Their Place: Cocrystallizing C60 and C70 with
 Phosphangulene Chalcogenides
;
_journal_name_full               'Crystal growth and Design'
_journal_page_first              5418
_journal_paper_doi               10.1021/acs.cgd.9b00954
_journal_volume                  19
_journal_year                    2019
_chemical_formula_moiety         'C60, C18 H9 O3 P S, C S2'
_chemical_formula_sum            'C79 H9 O3 P S3'
_chemical_formula_weight         1133.01
_chemical_name_systematic
;
12cH-4,8,12-trioxa-12c-phosphadibenzo[cd,mn]pyrene-12c-thione 
C60 fullerene carbon disulfide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2016-11-14
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_cell_angle_alpha                90
_cell_angle_beta                 118.467(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.0898(8)
_cell_length_b                   14.0998(9)
_cell_length_c                   13.3595(8)
_cell_measurement_reflns_used    9971
_cell_measurement_temperature    100
_cell_measurement_theta_max      60.858
_cell_measurement_theta_min      3.342
_cell_volume                     2167.6(2)
_computing_cell_refinement
;
SAINT (2013) V8.37A; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_collection
;
APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction
;
SAINT (2013) V8.37A; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'CMOS Area detector'
_diffrn_detector_area_resol_mean 10.24
_diffrn_detector_type            'Bruker Photon 100 CMOS Detector'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Helios MX Mirror Optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31921
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.827
_diffrn_reflns_theta_min         3.341
_diffrn_source                   'Metal Jet'
_diffrn_source_target            Ga
_diffrn_source_type              'Gallium Liquid Metal Jet Source'
_exptl_absorpt_coefficient_mu    1.609
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.5646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1373 before and 0.0824 after correction.
The Ratio of minimum to maximum transmission is 0.7509.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic dark brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_description       Block
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.44(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     776
_refine_ls_number_reflns         9390
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0563
_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)+5.1228P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1286
_reflns_Friedel_coverage         0.927
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.981
_reflns_number_gt                8529
_reflns_number_total             9390
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jw1876_phangs_c60_cs2.cif
_cod_data_source_block           jw1876
_cod_database_code               4517248
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -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
C1C C 0.8730(5) 0.5517(4) 0.7517(5) 0.0259(12) Uani 1 1 d . . . . .
C2C C 0.9039(4) 0.6449(5) 0.7885(5) 0.0236(10) Uani 1 1 d . . . . .
C3C C 0.8339(5) 0.7227(4) 0.7214(5) 0.0264(12) Uani 1 1 d . . . . .
C4C C 0.7345(5) 0.7050(4) 0.6173(5) 0.0262(12) Uani 1 1 d . . . . .
C5C C 0.7029(5) 0.6085(4) 0.5789(5) 0.0256(12) Uani 1 1 d . . . . .
C6C C 0.7711(5) 0.5333(4) 0.6440(5) 0.0256(12) Uani 1 1 d . . . . .
C7C C 0.7158(5) 0.4479(4) 0.6566(5) 0.0250(12) Uani 1 1 d . . . . .
C8C C 0.5956(5) 0.4410(4) 0.6037(5) 0.0256(12) Uani 1 1 d . . . . .
C9C C 0.5243(6) 0.5199(4) 0.5352(5) 0.0278(13) Uani 1 1 d . . . . .
C10C C 0.5763(5) 0.6011(4) 0.5221(4) 0.0265(12) Uani 1 1 d . . . . .
C11C C 0.5312(5) 0.6941(4) 0.5281(5) 0.0262(12) Uani 1 1 d . . . . .
C12C C 0.4339(5) 0.7017(4) 0.5454(5) 0.0260(12) Uani 1 1 d . . . . .
C13C C 0.3803(5) 0.6171(5) 0.5589(4) 0.0276(12) Uani 1 1 d . . . . .
C14C C 0.4243(5) 0.5273(4) 0.5536(5) 0.0252(12) Uani 1 1 d . . . . .
C15C C 0.4336(5) 0.4538(4) 0.6336(5) 0.0259(12) Uani 1 1 d . . . . .
C16C C 0.5390(6) 0.4005(4) 0.6645(5) 0.0258(12) Uani 1 1 d . . . . .
C17C C 0.6055(6) 0.3686(4) 0.7756(5) 0.0262(12) Uani 1 1 d . . . . .
C18C C 0.5689(6) 0.3875(4) 0.8612(5) 0.0281(12) Uani 1 1 d . . . . .
C19C C 0.4676(5) 0.4384(4) 0.8311(5) 0.0256(12) Uani 1 1 d . . . . .
C20C C 0.3988(5) 0.4727(4) 0.7153(5) 0.0255(12) Uani 1 1 d . . . . .
C21C C 0.3518(5) 0.5648(5) 0.7192(5) 0.0274(13) Uani 1 1 d . . . . .
C22C C 0.3433(4) 0.6355(5) 0.6438(4) 0.0253(12) Uani 1 1 d . . . . .
C23C C 0.3762(5) 0.7327(4) 0.6831(5) 0.0249(12) Uani 1 1 d . . . . .
C24C C 0.4148(6) 0.7558(4) 0.7972(5) 0.0276(13) Uani 1 1 d . . . . .
C25C C 0.4237(5) 0.6805(4) 0.8757(5) 0.0261(12) Uani 1 1 d . . . . .
C26C C 0.3935(5) 0.5886(4) 0.8390(5) 0.0252(12) Uani 1 1 d . . . . .
C27C C 0.4646(5) 0.5098(4) 0.9075(5) 0.0236(11) Uani 1 1 d . . . . .
C28C C 0.5618(5) 0.5283(4) 1.0100(5) 0.0238(11) Uani 1 1 d . . . . .
C29C C 0.5948(5) 0.6242(4) 1.0492(4) 0.0215(11) Uani 1 1 d . . . . .
C30C C 0.5271(5) 0.7000(4) 0.9842(5) 0.0248(12) Uani 1 1 d . . . . .
C31C C 0.5818(5) 0.7849(4) 0.9713(5) 0.0262(12) Uani 1 1 d . . . . .
C32C C 0.7017(5) 0.7917(4) 1.0231(5) 0.0244(12) Uani 1 1 d . . . . .
C33C C 0.7714(5) 0.7136(4) 1.0917(5) 0.0251(12) Uani 1 1 d . . . . .
C34C C 0.7200(5) 0.6312(4) 1.1041(4) 0.0227(11) Uani 1 1 d . . . . .
C35C C 0.7653(5) 0.5383(4) 1.0986(5) 0.0243(12) Uani 1 1 d . . . . .
C36C C 0.8620(5) 0.5323(4) 1.0817(5) 0.0256(12) Uani 1 1 d . . . . .
C37C C 0.9169(5) 0.6172(4) 1.0685(4) 0.0252(11) Uani 1 1 d . . . . .
C38C C 0.8732(5) 0.7058(4) 1.0735(5) 0.0234(11) Uani 1 1 d . . . . .
C39C C 0.8647(5) 0.7793(4) 0.9947(5) 0.0240(12) Uani 1 1 d . . . . .
C40C C 0.9006(5) 0.7612(4) 0.9129(5) 0.0249(12) Uani 1 1 d . . . . .
C41C C 0.9454(5) 0.6683(4) 0.9079(5) 0.0286(13) Uani 1 1 d . . . . .
C42C C 0.9538(5) 0.5973(4) 0.9845(5) 0.0240(11) Uani 1 1 d . . . . .
C43C C 0.9224(5) 0.5006(4) 0.9454(5) 0.0259(12) Uani 1 1 d . . . . .
C44C C 0.8827(5) 0.4786(4) 0.8314(5) 0.0254(12) Uani 1 1 d . . . . .
C45C C 0.7858(5) 0.4137(4) 0.7728(5) 0.0264(12) Uani 1 1 d . . . . .
C46C C 0.7307(6) 0.3751(4) 0.8310(5) 0.0264(12) Uani 1 1 d . . . . .
C47C C 0.7715(5) 0.3983(4) 0.9496(5) 0.0241(12) Uani 1 1 d . . . . .
C48C C 0.8652(5) 0.4595(4) 1.0049(5) 0.0240(11) Uani 1 1 d . . . . .
C49C C 0.6680(5) 0.4741(4) 1.0407(4) 0.0244(12) Uani 1 1 d . . . . .
C50C C 0.6719(5) 0.4061(4) 0.9680(5) 0.0258(12) Uani 1 1 d . . . . .
C51C C 0.7587(5) 0.8321(4) 0.9628(5) 0.0251(12) Uani 1 1 d . . . . .
C52C C 0.6920(6) 0.8647(4) 0.8516(5) 0.0254(12) Uani 1 1 d . . . . .
C53C C 0.5674(5) 0.8578(4) 0.7972(5) 0.0259(12) Uani 1 1 d . . . . .
C54C C 0.5259(5) 0.8343(4) 0.6776(5) 0.0242(12) Uani 1 1 d . . . . .
C55C C 0.6266(5) 0.8269(4) 0.6590(5) 0.0253(12) Uani 1 1 d . . . . .
C56C C 0.7301(6) 0.8460(4) 0.7672(5) 0.0261(12) Uani 1 1 d . . . . .
C57C C 0.8312(5) 0.7941(4) 0.7973(5) 0.0266(12) Uani 1 1 d . . . . .
C58C C 0.6292(6) 0.7580(4) 0.5863(5) 0.0259(12) Uani 1 1 d . . . . .
C59C C 0.5130(5) 0.8188(4) 0.8553(5) 0.0248(12) Uani 1 1 d . . . . .
C60C C 0.4330(5) 0.7735(4) 0.6225(5) 0.0252(12) Uani 1 1 d . . . . .
S1A S 1.06304(11) 0.64685(10) 0.38236(10) 0.0206(2) Uani 1 1 d . . . . .
P1A P 0.97836(11) 0.64284(9) 0.46826(10) 0.0168(2) Uani 1 1 d . . . . .
O1A O 0.8571(3) 0.4567(3) 0.4367(3) 0.0221(8) Uani 1 1 d . . . . .
O2A O 1.1360(3) 0.6670(3) 0.7186(3) 0.0222(8) Uani 1 1 d . . . . .
O3A O 0.7963(3) 0.7941(3) 0.3968(3) 0.0219(8) Uani 1 1 d . . . . .
C1A C 0.7841(5) 0.5329(4) 0.3847(4) 0.0198(10) Uani 1 1 d . . . . .
C2A C 0.8273(4) 0.6254(4) 0.3966(4) 0.0183(10) Uani 1 1 d . . . . .
C3A C 0.7524(5) 0.7023(4) 0.3653(4) 0.0213(11) Uani 1 1 d . . . . .
C4A C 0.6333(5) 0.6883(5) 0.3065(5) 0.0255(12) Uani 1 1 d . . . . .
H4A H 0.582235 0.739475 0.283136 0.031 Uiso 1 1 calc R . . . .
C5A C 0.5922(5) 0.5954(5) 0.2835(5) 0.0274(13) Uani 1 1 d . . . . .
H5A H 0.512688 0.585420 0.239625 0.033 Uiso 1 1 calc R . . . .
C6A C 0.6645(5) 0.5178(4) 0.3230(5) 0.0249(12) Uani 1 1 d . . . . .
H6A H 0.634195 0.456628 0.308948 0.030 Uiso 1 1 calc R . . . .
C7A C 0.9504(5) 0.4706(4) 0.5446(5) 0.0216(11) Uani 1 1 d . . . . .
C8A C 1.0121(5) 0.5544(4) 0.5732(5) 0.0186(11) Uani 1 1 d . . . . .
C9A C 1.0926(5) 0.5763(4) 0.6868(5) 0.0198(10) Uani 1 1 d . . . . .
C10A C 1.1238(5) 0.5051(4) 0.7672(5) 0.0245(11) Uani 1 1 d . . . . .
H10A H 1.180488 0.515352 0.842082 0.029 Uiso 1 1 calc R . . . .
C11A C 1.0686(5) 0.4177(4) 0.7334(5) 0.0276(12) Uani 1 1 d . . . . .
H11A H 1.093269 0.368610 0.786237 0.033 Uiso 1 1 calc R . . . .
C12A C 0.9788(5) 0.4002(4) 0.6252(5) 0.0237(12) Uani 1 1 d . . . . .
H12A H 0.938814 0.342889 0.607394 0.028 Uiso 1 1 calc R . . . .
C13A C 0.9796(5) 0.7406(4) 0.5508(5) 0.0187(10) Uani 1 1 d . . . . .
C14A C 1.0618(5) 0.7434(4) 0.6671(4) 0.0190(10) Uani 1 1 d . . . . .
C15A C 1.0669(5) 0.8214(4) 0.7311(5) 0.0236(11) Uani 1 1 d . . . . .
H15A H 1.123568 0.826408 0.806911 0.028 Uiso 1 1 calc R . . . .
C16A C 0.9842(5) 0.8931(4) 0.6785(5) 0.0246(12) Uani 1 1 d . . . . .
H16A H 0.990020 0.947885 0.719674 0.030 Uiso 1 1 calc R . . . .
C17A C 0.8939(5) 0.8862(4) 0.5678(5) 0.0201(10) Uani 1 1 d . . . . .
H17A H 0.837606 0.933378 0.536784 0.024 Uiso 1 1 calc R . . . .
C18A C 0.8902(5) 0.8073(4) 0.5054(4) 0.0192(10) Uani 1 1 d . . . . .
S1B S 0.24633(17) 0.60706(15) 0.25181(15) 0.0440(4) Uani 1 1 d . . . . .
S2B S 0.27685(14) 0.64614(13) 0.03946(13) 0.0364(3) Uani 1 1 d . . . . .
C1B C 0.2616(5) 0.6261(4) 0.1456(5) 0.0299(13) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0140 0.0070 '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 0.0390 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2920 0.4250 '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
C2C C1C C6C 119.7(5) . .
C2C C1C C44C 120.3(5) . .
C44C C1C C6C 108.7(5) . .
C1C C2C C3C 120.6(5) . .
C1C C2C C41C 119.6(5) . .
C3C C2C C41C 107.7(5) . .
C2C C3C C57C 108.5(5) . .
C4C C3C C2C 119.8(6) . .
C4C C3C C57C 120.0(6) . .
C3C C4C C5C 119.6(6) . .
C3C C4C C58C 120.1(5) . .
C58C C4C C5C 108.3(5) . .
C4C C5C C10C 108.2(5) . .
C6C C5C C4C 120.4(6) . .
C6C C5C C10C 120.1(5) . .
C1C C6C C7C 107.8(5) . .
C5C C6C C1C 119.9(6) . .
C5C C6C C7C 119.7(6) . .
C6C C7C C45C 107.6(5) . .
C8C C7C C6C 120.3(6) . .
C8C C7C C45C 120.3(5) . .
C7C C8C C9C 119.8(5) . .
C7C C8C C16C 119.9(6) . .
C16C C8C C9C 107.8(5) . .
C10C C9C C8C 120.2(6) . .
C10C C9C C14C 120.1(6) . .
C14C C9C C8C 108.0(5) . .
C9C C10C C5C 119.8(6) . .
C9C C10C C11C 120.1(5) . .
C11C C10C C5C 107.3(5) . .
C12C C11C C10C 120.1(5) . .
C12C C11C C58C 120.3(5) . .
C58C C11C C10C 108.1(5) . .
C11C C12C C13C 119.6(5) . .
C11C C12C C60C 119.1(5) . .
C13C C12C C60C 108.7(5) . .
C12C C13C C22C 108.3(5) . .
C14C C13C C12C 120.2(5) . .
C14C C13C C22C 119.8(5) . .
C9C C14C C15C 108.0(5) . .
C13C C14C C9C 120.0(5) . .
C13C C14C C15C 119.9(5) . .
C16C C15C C14C 108.4(5) . .
C20C C15C C14C 119.7(5) . .
C20C C15C C16C 119.9(5) . .
C15C C16C C8C 107.9(5) . .
C17C C16C C8C 119.9(6) . .
C17C C16C C15C 119.9(5) . .
C16C C17C C18C 120.3(6) . .
C16C C17C C46C 120.4(5) . .
C46C C17C C18C 107.7(5) . .
C19C C18C C17C 119.5(5) . .
C19C C18C C50C 120.4(5) . .
C50C C18C C17C 107.8(5) . .
C18C C19C C20C 120.2(5) . .
C18C C19C C27C 119.9(5) . .
C27C C19C C20C 107.9(5) . .
C15C C20C C19C 120.1(6) . .
C15C C20C C21C 120.2(5) . .
C21C C20C C19C 108.6(5) . .
C20C C21C C26C 107.6(5) . .
C22C C21C C20C 120.6(5) . .
C22C C21C C26C 119.3(6) . .
C13C C22C C23C 107.3(5) . .
C21C C22C C13C 119.9(6) . .
C21C C22C C23C 120.6(5) . .
C24C C23C C22C 120.2(5) . .
C24C C23C C60C 120.0(6) . .
C60C C23C C22C 108.3(5) . .
C23C C24C C25C 118.6(6) . .
C23C C24C C59C 119.7(5) . .
C59C C24C C25C 108.4(5) . .
C24C C25C C30C 107.2(5) . .
C26C C25C C24C 121.3(5) . .
C26C C25C C30C 120.2(5) . .
C25C C26C C21C 120.0(5) . .
C25C C26C C27C 120.4(5) . .
C27C C26C C21C 107.8(5) . .
C19C C27C C26C 108.1(5) . .
C28C C27C C19C 120.6(5) . .
C28C C27C C26C 119.3(5) . .
C27C C28C C29C 120.9(5) . .
C27C C28C C49C 118.8(5) . .
C29C C28C C49C 108.0(5) . .
C28C C29C C34C 108.7(5) . .
C30C C29C C28C 120.1(5) . .
C30C C29C C34C 119.6(5) . .
C29C C30C C25C 119.1(5) . .
C29C C30C C31C 120.3(5) . .
C31C C30C C25C 108.3(5) . .
C30C C31C C59C 108.0(5) . .
C32C C31C C30C 120.3(6) . .
C32C C31C C59C 119.4(5) . .
C31C C32C C33C 119.2(5) . .
C31C C32C C51C 120.7(6) . .
C33C C32C C51C 108.3(5) . .
C32C C33C C38C 107.5(5) . .
C34C C33C C32C 121.1(5) . .
C34C C33C C38C 119.1(5) . .
C29C C34C C35C 107.7(5) . .
C33C C34C C29C 119.5(5) . .
C33C C34C C35C 120.9(5) . .
C36C C35C C34C 119.2(5) . .
C36C C35C C49C 120.8(5) . .
C49C C35C C34C 108.3(5) . .
C35C C36C C37C 120.8(5) . .
C35C C36C C48C 119.2(6) . .
C37C C36C C48C 108.2(5) . .
C38C C37C C36C 119.9(5) . .
C38C C37C C42C 120.6(5) . .
C42C C37C C36C 107.6(5) . .
C37C C38C C33C 120.1(5) . .
C37C C38C C39C 120.1(5) . .
C39C C38C C33C 107.9(5) . .
C38C C39C C51C 108.3(5) . .
C40C C39C C38C 120.0(5) . .
C40C C39C C51C 119.6(5) . .
C39C C40C C41C 119.5(5) . .
C39C C40C C57C 120.0(5) . .
C57C C40C C41C 107.7(5) . .
C40C C41C C2C 107.9(6) . .
C42C C41C C2C 119.8(5) . .
C42C C41C C40C 120.4(5) . .
C37C C42C C43C 108.7(5) . .
C41C C42C C37C 119.4(5) . .
C41C C42C C43C 120.1(5) . .
C44C C43C C42C 120.0(5) . .
C44C C43C C48C 119.4(6) . .
C48C C43C C42C 108.1(5) . .
C1C C44C C45C 107.8(5) . .
C43C C44C C1C 120.3(5) . .
C43C C44C C45C 120.4(5) . .
C44C C45C C7C 108.0(5) . .
C46C C45C C7C 119.4(6) . .
C46C C45C C44C 119.6(5) . .
C17C C46C C47C 108.2(5) . .
C45C C46C C17C 120.0(5) . .
C45C C46C C47C 120.1(5) . .
C48C C47C C46C 119.6(5) . .
C48C C47C C50C 120.2(5) . .
C50C C47C C46C 108.2(5) . .
C43C C48C C36C 107.4(5) . .
C47C C48C C36C 119.7(5) . .
C47C C48C C43C 120.8(5) . .
C35C C49C C28C 107.4(5) . .
C50C C49C C28C 120.9(5) . .
C50C C49C C35C 119.4(5) . .
C47C C50C C18C 108.2(5) . .
C49C C50C C18C 119.3(5) . .
C49C C50C C47C 120.8(6) . .
C39C C51C C32C 108.0(5) . .
C52C C51C C32C 119.6(6) . .
C52C C51C C39C 120.6(5) . .
C51C C52C C53C 120.0(5) . .
C51C C52C C56C 119.5(5) . .
C53C C52C C56C 108.7(5) . .
C52C C53C C54C 108.0(5) . .
C59C C53C C52C 120.2(5) . .
C59C C53C C54C 119.9(6) . .
C55C C54C C53C 107.9(5) . .
C60C C54C C53C 119.9(5) . .
C60C C54C C55C 120.3(5) . .
C54C C55C C56C 107.9(5) . .
C58C C55C C54C 119.8(5) . .
C58C C55C C56C 120.1(6) . .
C52C C56C C55C 107.5(5) . .
C57C C56C C52C 120.0(5) . .
C57C C56C C55C 119.7(5) . .
C3C C57C C40C 108.2(5) . .
C56C C57C C3C 120.1(6) . .
C56C C57C C40C 120.4(5) . .
C4C C58C C11C 108.2(5) . .
C55C C58C C4C 120.0(6) . .
C55C C58C C11C 119.9(5) . .
C24C C59C C31C 108.2(5) . .
C53C C59C C24C 120.2(5) . .
C53C C59C C31C 120.1(6) . .
C12C C60C C23C 107.4(5) . .
C54C C60C C12C 120.7(5) . .
C54C C60C C23C 120.3(5) . .
C2A P1A S1A 119.59(16) . .
C2A P1A C8A 97.2(2) . .
C2A P1A C13A 97.1(2) . .
C8A P1A S1A 119.50(18) . .
C13A P1A S1A 120.68(19) . .
C13A P1A C8A 97.6(2) . .
C1A O1A C7A 117.8(4) . .
C9A O2A C14A 118.5(4) . .
C18A O3A C3A 118.0(4) . .
O1A C1A C2A 121.4(5) . .
O1A C1A C6A 119.3(5) . .
C6A C1A C2A 119.2(5) . .
C1A C2A P1A 118.8(4) . .
C3A C2A P1A 120.4(4) . .
C3A C2A C1A 120.3(5) . .
C2A C3A O3A 120.2(5) . .
C2A C3A C4A 120.2(5) . .
C4A C3A O3A 119.5(5) . .
C3A C4A H4A 121.0 . .
C3A C4A C5A 118.0(5) . .
C5A C4A H4A 121.0 . .
C4A C5A H5A 118.6 . .
C6A C5A C4A 122.7(5) . .
C6A C5A H5A 118.6 . .
C1A C6A H6A 120.7 . .
C5A C6A C1A 118.5(5) . .
C5A C6A H6A 120.7 . .
C8A C7A O1A 121.2(5) . .
C8A C7A C12A 119.8(5) . .
C12A C7A O1A 119.0(5) . .
C7A C8A P1A 119.5(4) . .
C7A C8A C9A 121.7(5) . .
C9A C8A P1A 118.4(4) . .
O2A C9A C8A 121.4(5) . .
O2A C9A C10A 120.5(5) . .
C10A C9A C8A 118.1(5) . .
C9A C10A H10A 120.8 . .
C9A C10A C11A 118.4(5) . .
C11A C10A H10A 120.8 . .
C10A C11A H11A 118.4 . .
C12A C11A C10A 123.3(5) . .
C12A C11A H11A 118.4 . .
C7A C12A C11A 117.8(5) . .
C7A C12A H12A 121.1 . .
C11A C12A H12A 121.1 . .
C14A C13A P1A 119.2(4) . .
C18A C13A P1A 120.0(4) . .
C18A C13A C14A 120.2(5) . .
O2A C14A C13A 120.6(5) . .
C15A C14A O2A 119.8(5) . .
C15A C14A C13A 119.6(5) . .
C14A C15A H15A 121.0 . .
C14A C15A C16A 117.9(5) . .
C16A C15A H15A 121.0 . .
C15A C16A H16A 118.5 . .
C17A C16A C15A 123.1(5) . .
C17A C16A H16A 118.5 . .
C16A C17A H17A 121.1 . .
C18A C17A C16A 117.9(5) . .
C18A C17A H17A 121.1 . .
C13A C18A O3A 120.1(5) . .
C17A C18A O3A 119.8(5) . .
C17A C18A C13A 120.1(5) . .
S1B C1B S2B 179.5(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1C C2C 1.393(9) .
C1C C6C 1.445(9) .
C1C C44C 1.444(8) .
C2C C3C 1.437(9) .
C2C C41C 1.457(8) .
C3C C4C 1.402(9) .
C3C C57C 1.441(8) .
C4C C5C 1.444(9) .
C4C C58C 1.443(8) .
C5C C6C 1.391(9) .
C5C C10C 1.461(9) .
C6C C7C 1.456(8) .
C7C C8C 1.387(9) .
C7C C45C 1.458(8) .
C8C C9C 1.460(9) .
C8C C16C 1.453(8) .
C9C C10C 1.385(9) .
C9C C14C 1.446(8) .
C10C C11C 1.456(8) .
C11C C12C 1.402(8) .
C11C C58C 1.453(9) .
C12C C13C 1.438(9) .
C12C C60C 1.449(8) .
C13C C14C 1.407(9) .
C13C C22C 1.453(7) .
C14C C15C 1.452(9) .
C15C C16C 1.448(9) .
C15C C20C 1.394(8) .
C16C C17C 1.389(9) .
C17C C18C 1.459(8) .
C17C C46C 1.444(9) .
C18C C19C 1.387(9) .
C18C C50C 1.445(9) .
C19C C20C 1.453(8) .
C19C C27C 1.448(8) .
C20C C21C 1.447(9) .
C21C C22C 1.383(9) .
C21C C26C 1.464(8) .
C22C C23C 1.457(9) .
C23C C24C 1.398(8) .
C23C C60C 1.453(8) .
C24C C25C 1.457(8) .
C24C C59C 1.446(9) .
C25C C26C 1.376(9) .
C25C C30C 1.463(9) .
C26C C27C 1.458(8) .
C27C C28C 1.379(8) .
C28C C29C 1.440(8) .
C28C C49C 1.463(8) .
C29C C30C 1.395(8) .
C29C C34C 1.444(8) .
C30C C31C 1.447(9) .
C31C C32C 1.384(9) .
C31C C59C 1.452(8) .
C32C C33C 1.445(9) .
C32C C51C 1.450(8) .
C33C C34C 1.392(8) .
C33C C38C 1.469(8) .
C34C C35C 1.455(8) .
C35C C36C 1.390(8) .
C35C C49C 1.450(8) .
C36C C37C 1.450(9) .
C36C C48C 1.466(8) .
C37C C38C 1.388(9) .
C37C C42C 1.446(7) .
C38C C39C 1.442(8) .
C39C C40C 1.404(8) .
C39C C51C 1.448(9) .
C40C C41C 1.448(8) .
C40C C57C 1.445(9) .
C41C C42C 1.397(8) .
C42C C43C 1.449(8) .
C43C C44C 1.389(9) .
C43C C48C 1.448(8) .
C44C C45C 1.453(9) .
C45C C46C 1.399(8) .
C46C C47C 1.448(8) .
C47C C48C 1.389(9) .
C47C C50C 1.441(8) .
C49C C50C 1.383(8) .
C51C C52C 1.395(9) .
C52C C53C 1.438(9) .
C52C C56C 1.459(8) .
C53C C54C 1.460(8) .
C53C C59C 1.393(8) .
C54C C55C 1.457(8) .
C54C C60C 1.378(9) .
C55C C56C 1.460(9) .
C55C C58C 1.386(8) .
C56C C57C 1.392(9) .
S1A P1A 1.9396(16) .
P1A C2A 1.755(5) .
P1A C8A 1.768(5) .
P1A C13A 1.760(5) .
O1A C1A 1.385(7) .
O1A C7A 1.389(7) .
O2A C9A 1.381(7) .
O2A C14A 1.393(6) .
O3A C3A 1.397(7) .
O3A C18A 1.397(7) .
C1A C2A 1.400(7) .
C1A C6A 1.395(8) .
C2A C3A 1.385(7) .
C3A C4A 1.386(8) .
C4A H4A 0.9300 .
C4A C5A 1.394(9) .
C5A H5A 0.9300 .
C5A C6A 1.377(9) .
C6A H6A 0.9300 .
C7A C8A 1.379(8) .
C7A C12A 1.378(8) .
C8A C9A 1.409(8) .
C9A C10A 1.381(8) .
C10A H10A 0.9300 .
C10A C11A 1.390(9) .
C11A H11A 0.9300 .
C11A C12A 1.383(9) .
C12A H12A 0.9300 .
C13A C14A 1.408(8) .
C13A C18A 1.395(7) .
C14A C15A 1.374(8) .
C15A H15A 0.9300 .
C15A C16A 1.402(9) .
C16A H16A 0.9300 .
C16A C17A 1.388(8) .
C17A H17A 0.9300 .
C17A C18A 1.378(7) .
S1B C1B 1.548(6) .
S2B C1B 1.549(6) .
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
C1C C2C C3C C4C -0.8(7) . . . .
C1C C2C C3C C57C 142.2(5) . . . .
C1C C2C C41C C40C -143.1(5) . . . .
C1C C2C C41C C42C -0.1(8) . . . .
C1C C6C C7C C8C 142.3(5) . . . .
C1C C6C C7C C45C -0.7(6) . . . .
C1C C44C C45C C7C -0.5(6) . . . .
C1C C44C C45C C46C -141.7(5) . . . .
C2C C1C C6C C5C -1.6(8) . . . .
C2C C1C C6C C7C -143.4(5) . . . .
C2C C1C C44C C43C 0.2(8) . . . .
C2C C1C C44C C45C 143.6(5) . . . .
C2C C3C C4C C5C 0.4(7) . . . .
C2C C3C C4C C58C 138.6(5) . . . .
C2C C3C C57C C40C 0.5(6) . . . .
C2C C3C C57C C56C -143.3(5) . . . .
C2C C41C C42C C37C -138.1(5) . . . .
C2C C41C C42C C43C 0.6(8) . . . .
C3C C2C C41C C40C -0.3(6) . . . .
C3C C2C C41C C42C 142.7(5) . . . .
C3C C4C C5C C6C -0.7(8) . . . .
C3C C4C C5C C10C 143.1(5) . . . .
C3C C4C C58C C11C -142.3(5) . . . .
C3C C4C C58C C55C 0.4(8) . . . .
C4C C3C C57C C40C 143.4(5) . . . .
C4C C3C C57C C56C -0.4(8) . . . .
C4C C5C C6C C1C 1.2(8) . . . .
C4C C5C C6C C7C 138.6(5) . . . .
C4C C5C C10C C9C -142.5(5) . . . .
C4C C5C C10C C11C -0.9(6) . . . .
C5C C4C C58C C11C 0.0(6) . . . .
C5C C4C C58C C55C 142.8(5) . . . .
C5C C6C C7C C8C 0.4(8) . . . .
C5C C6C C7C C45C -142.6(5) . . . .
C5C C10C C11C C12C -142.4(5) . . . .
C5C C10C C11C C58C 0.9(5) . . . .
C6C C1C C2C C3C 1.3(7) . . . .
C6C C1C C2C C41C 139.2(5) . . . .
C6C C1C C44C C43C -143.2(5) . . . .
C6C C1C C44C C45C 0.1(6) . . . .
C6C C5C C10C C9C 1.4(8) . . . .
C6C C5C C10C C11C 143.0(5) . . . .
C6C C7C C8C C9C -0.2(8) . . . .
C6C C7C C8C C16C -137.7(5) . . . .
C6C C7C C45C C44C 0.8(6) . . . .
C6C C7C C45C C46C 142.1(5) . . . .
C7C C8C C9C C10C 0.7(8) . . . .
C7C C8C C9C C14C -142.3(5) . . . .
C7C C8C C16C C15C 142.1(5) . . . .
C7C C8C C16C C17C -0.1(8) . . . .
C7C C45C C46C C17C 0.6(8) . . . .
C7C C45C C46C C47C -138.1(6) . . . .
C8C C7C C45C C44C -142.2(5) . . . .
C8C C7C C45C C46C -1.0(8) . . . .
C8C C9C C10C C5C -1.2(8) . . . .
C8C C9C C10C C11C -137.9(6) . . . .
C8C C9C C14C C13C 142.6(5) . . . .
C8C C9C C14C C15C 0.4(6) . . . .
C8C C16C C17C C18C 138.4(6) . . . .
C8C C16C C17C C46C -0.2(8) . . . .
C9C C8C C16C C15C 0.1(6) . . . .
C9C C8C C16C C17C -142.1(5) . . . .
C9C C10C C11C C12C -1.0(8) . . . .
C9C C10C C11C C58C 142.4(5) . . . .
C9C C14C C15C C16C -0.3(6) . . . .
C9C C14C C15C C20C 142.3(5) . . . .
C10C C5C C6C C1C -138.3(5) . . . .
C10C C5C C6C C7C -1.0(7) . . . .
C10C C9C C14C C13C -0.4(8) . . . .
C10C C9C C14C C15C -142.7(5) . . . .
C10C C11C C12C C13C 1.0(8) . . . .
C10C C11C C12C C60C 138.4(6) . . . .
C10C C11C C58C C4C -0.6(6) . . . .
C10C C11C C58C C55C -143.4(5) . . . .
C11C C12C C13C C14C -0.7(8) . . . .
C11C C12C C13C C22C 142.3(5) . . . .
C11C C12C C60C C23C -142.5(5) . . . .
C11C C12C C60C C54C 0.6(8) . . . .
C12C C11C C58C C4C 142.6(5) . . . .
C12C C11C C58C C55C -0.1(8) . . . .
C12C C13C C14C C9C 0.5(8) . . . .
C12C C13C C14C C15C 138.3(6) . . . .
C12C C13C C22C C21C -143.1(5) . . . .
C12C C13C C22C C23C -0.5(6) . . . .
C13C C12C C60C C23C -0.9(6) . . . .
C13C C12C C60C C54C 142.2(5) . . . .
C13C C14C C15C C16C -142.6(5) . . . .
C13C C14C C15C C20C 0.0(8) . . . .
C13C C22C C23C C24C -143.4(5) . . . .
C13C C22C C23C C60C 0.0(6) . . . .
C14C C9C C10C C5C 137.4(6) . . . .
C14C C9C C10C C11C 0.7(8) . . . .
C14C C13C C22C C21C 0.2(8) . . . .
C14C C13C C22C C23C 142.7(5) . . . .
C14C C15C C16C C8C 0.1(6) . . . .
C14C C15C C16C C17C 142.3(5) . . . .
C14C C15C C20C C19C -138.8(6) . . . .
C14C C15C C20C C21C 0.9(8) . . . .
C15C C16C C17C C18C 0.8(8) . . . .
C15C C16C C17C C46C -137.9(6) . . . .
C15C C20C C21C C22C -1.4(8) . . . .
C15C C20C C21C C26C -143.0(5) . . . .
C16C C8C C9C C10C 142.7(5) . . . .
C16C C8C C9C C14C -0.3(6) . . . .
C16C C15C C20C C19C -0.4(8) . . . .
C16C C15C C20C C21C 139.3(6) . . . .
C16C C17C C18C C19C -0.5(8) . . . .
C16C C17C C18C C50C -142.9(6) . . . .
C16C C17C C46C C45C 0.0(8) . . . .
C16C C17C C46C C47C 143.0(5) . . . .
C17C C18C C19C C20C -0.2(8) . . . .
C17C C18C C19C C27C -138.4(5) . . . .
C17C C18C C50C C47C -0.4(6) . . . .
C17C C18C C50C C49C 143.0(5) . . . .
C17C C46C C47C C48C -142.6(5) . . . .
C17C C46C C47C C50C 0.0(6) . . . .
C18C C17C C46C C45C -143.3(5) . . . .
C18C C17C C46C C47C -0.3(6) . . . .
C18C C19C C20C C15C 0.7(8) . . . .
C18C C19C C20C C21C -143.2(5) . . . .
C18C C19C C27C C26C 142.8(5) . . . .
C18C C19C C27C C28C 0.4(8) . . . .
C19C C18C C50C C47C -142.4(5) . . . .
C19C C18C C50C C49C 1.0(8) . . . .
C19C C20C C21C C22C 142.4(5) . . . .
C19C C20C C21C C26C 0.9(6) . . . .
C19C C27C C28C C29C 137.3(5) . . . .
C19C C27C C28C C49C -0.5(8) . . . .
C20C C15C C16C C8C -142.4(5) . . . .
C20C C15C C16C C17C -0.3(8) . . . .
C20C C19C C27C C26C 0.1(6) . . . .
C20C C19C C27C C28C -142.3(5) . . . .
C20C C21C C22C C13C 0.8(8) . . . .
C20C C21C C22C C23C -136.7(6) . . . .
C20C C21C C26C C25C 142.2(6) . . . .
C20C C21C C26C C27C -0.8(6) . . . .
C21C C22C C23C C24C -1.2(8) . . . .
C21C C22C C23C C60C 142.2(5) . . . .
C21C C26C C27C C19C 0.5(6) . . . .
C21C C26C C27C C28C 143.4(5) . . . .
C22C C13C C14C C9C -138.4(6) . . . .
C22C C13C C14C C15C -0.6(8) . . . .
C22C C21C C26C C25C 0.0(8) . . . .
C22C C21C C26C C27C -143.0(5) . . . .
C22C C23C C24C C25C 1.3(8) . . . .
C22C C23C C24C C59C 137.8(6) . . . .
C22C C23C C60C C12C 0.6(6) . . . .
C22C C23C C60C C54C -142.7(5) . . . .
C23C C24C C25C C26C -0.8(8) . . . .
C23C C24C C25C C30C 142.6(5) . . . .
C23C C24C C59C C31C -142.1(5) . . . .
C23C C24C C59C C53C 1.3(8) . . . .
C24C C23C C60C C12C 144.0(5) . . . .
C24C C23C C60C C54C 0.7(8) . . . .
C24C C25C C26C C21C 0.1(8) . . . .
C24C C25C C26C C27C 138.5(5) . . . .
C24C C25C C30C C29C -143.4(5) . . . .
C24C C25C C30C C31C -1.1(6) . . . .
C25C C24C C59C C31C -1.6(6) . . . .
C25C C24C C59C C53C 141.7(5) . . . .
C25C C26C C27C C19C -142.4(5) . . . .
C25C C26C C27C C28C 0.6(8) . . . .
C25C C30C C31C C32C -141.8(5) . . . .
C25C C30C C31C C59C 0.1(6) . . . .
C26C C21C C22C C13C 138.0(6) . . . .
C26C C21C C22C C23C 0.5(8) . . . .
C26C C25C C30C C29C 0.5(7) . . . .
C26C C25C C30C C31C 142.8(5) . . . .
C26C C27C C28C C29C -1.0(8) . . . .
C26C C27C C28C C49C -138.8(5) . . . .
C27C C19C C20C C15C 143.3(5) . . . .
C27C C19C C20C C21C -0.6(6) . . . .
C27C C28C C29C C30C 1.2(7) . . . .
C27C C28C C29C C34C -141.9(5) . . . .
C27C C28C C49C C35C 142.7(5) . . . .
C27C C28C C49C C50C 0.8(8) . . . .
C28C C29C C30C C25C -0.9(7) . . . .
C28C C29C C30C C31C -138.7(5) . . . .
C28C C29C C34C C33C 143.4(5) . . . .
C28C C29C C34C C35C 0.2(5) . . . .
C28C C49C C50C C18C -1.1(8) . . . .
C28C C49C C50C C47C 137.7(6) . . . .
C29C C28C C49C C35C 0.0(6) . . . .
C29C C28C C49C C50C -141.9(5) . . . .
C29C C30C C31C C32C 0.0(8) . . . .
C29C C30C C31C C59C 141.9(5) . . . .
C29C C34C C35C C36C 143.1(5) . . . .
C29C C34C C35C C49C -0.2(5) . . . .
C30C C25C C26C C21C -138.7(5) . . . .
C30C C25C C26C C27C -0.3(8) . . . .
C30C C29C C34C C33C 0.1(7) . . . .
C30C C29C C34C C35C -143.0(5) . . . .
C30C C31C C32C C33C -1.0(8) . . . .
C30C C31C C32C C51C 137.6(5) . . . .
C30C C31C C59C C24C 1.0(6) . . . .
C30C C31C C59C C53C -142.4(5) . . . .
C31C C32C C33C C34C 1.5(8) . . . .
C31C C32C C33C C38C 143.3(5) . . . .
C31C C32C C51C C39C -142.9(5) . . . .
C31C C32C C51C C52C 0.3(8) . . . .
C32C C31C C59C C24C 143.2(5) . . . .
C32C C31C C59C C53C -0.1(8) . . . .
C32C C33C C34C C29C -1.0(7) . . . .
C32C C33C C34C C35C 137.2(6) . . . .
C32C C33C C38C C37C -142.5(5) . . . .
C32C C33C C38C C39C 0.3(6) . . . .
C32C C51C C52C C53C -0.4(8) . . . .
C32C C51C C52C C56C -139.0(6) . . . .
C33C C32C C51C C39C -0.4(6) . . . .
C33C C32C C51C C52C 142.8(5) . . . .
C33C C34C C35C C36C 0.6(8) . . . .
C33C C34C C35C C49C -142.7(5) . . . .
C33C C38C C39C C40C -142.8(5) . . . .
C33C C38C C39C C51C -0.5(6) . . . .
C34C C29C C30C C25C 138.2(5) . . . .
C34C C29C C30C C31C 0.4(7) . . . .
C34C C33C C38C C37C 0.2(8) . . . .
C34C C33C C38C C39C 143.0(5) . . . .
C34C C35C C36C C37C -0.6(8) . . . .
C34C C35C C36C C48C -139.2(5) . . . .
C34C C35C C49C C28C 0.1(6) . . . .
C34C C35C C49C C50C 142.7(5) . . . .
C35C C36C C37C C38C 0.4(8) . . . .
C35C C36C C37C C42C -142.6(5) . . . .
C35C C36C C48C C43C 143.3(5) . . . .
C35C C36C C48C C47C 0.5(8) . . . .
C35C C49C C50C C18C -138.5(5) . . . .
C35C C49C C50C C47C 0.2(8) . . . .
C36C C35C C49C C28C -142.5(5) . . . .
C36C C35C C49C C50C 0.1(8) . . . .
C36C C37C C38C C33C -0.2(8) . . . .
C36C C37C C38C C39C -138.4(5) . . . .
C36C C37C C42C C41C 142.8(5) . . . .
C36C C37C C42C C43C -0.1(6) . . . .
C37C C36C C48C C43C 0.1(6) . . . .
C37C C36C C48C C47C -142.7(5) . . . .
C37C C38C C39C C40C 0.0(8) . . . .
C37C C38C C39C C51C 142.3(5) . . . .
C37C C42C C43C C44C 141.9(5) . . . .
C37C C42C C43C C48C 0.1(6) . . . .
C38C C33C C34C C29C -138.6(5) . . . .
C38C C33C C34C C35C -0.4(7) . . . .
C38C C37C C42C C41C 0.1(8) . . . .
C38C C37C C42C C43C -142.8(5) . . . .
C38C C39C C40C C41C 0.4(8) . . . .
C38C C39C C40C C57C 137.3(6) . . . .
C38C C39C C51C C32C 0.6(6) . . . .
C38C C39C C51C C52C -142.2(5) . . . .
C39C C40C C41C C2C 142.2(5) . . . .
C39C C40C C41C C42C -0.5(9) . . . .
C39C C40C C57C C3C -142.0(5) . . . .
C39C C40C C57C C56C 1.7(8) . . . .
C39C C51C C52C C53C 138.2(6) . . . .
C39C C51C C52C C56C -0.5(8) . . . .
C40C C39C C51C C32C 143.0(5) . . . .
C40C C39C C51C C52C 0.2(8) . . . .
C40C C41C C42C C37C 0.3(8) . . . .
C40C C41C C42C C43C 138.9(6) . . . .
C41C C2C C3C C4C -143.1(5) . . . .
C41C C2C C3C C57C -0.1(6) . . . .
C41C C40C C57C C3C -0.7(6) . . . .
C41C C40C C57C C56C 143.0(5) . . . .
C41C C42C C43C C44C -0.7(8) . . . .
C41C C42C C43C C48C -142.4(5) . . . .
C42C C37C C38C C33C 138.0(6) . . . .
C42C C37C C38C C39C -0.3(8) . . . .
C42C C43C C44C C1C 0.3(8) . . . .
C42C C43C C44C C45C -138.5(6) . . . .
C42C C43C C48C C36C -0.1(6) . . . .
C42C C43C C48C C47C 142.1(5) . . . .
C43C C44C C45C C7C 142.7(5) . . . .
C43C C44C C45C C46C 1.5(8) . . . .
C44C C1C C2C C3C -138.3(5) . . . .
C44C C1C C2C C41C -0.3(8) . . . .
C44C C1C C6C C5C 142.2(5) . . . .
C44C C1C C6C C7C 0.4(6) . . . .
C44C C43C C48C C36C -142.1(5) . . . .
C44C C43C C48C C47C 0.2(8) . . . .
C44C C45C C46C C17C 137.5(6) . . . .
C44C C45C C46C C47C -1.2(8) . . . .
C45C C7C C8C C9C 138.2(5) . . . .
C45C C7C C8C C16C 0.7(8) . . . .
C45C C46C C47C C48C 0.4(8) . . . .
C45C C46C C47C C50C 143.1(5) . . . .
C46C C17C C18C C19C 142.8(5) . . . .
C46C C17C C18C C50C 0.4(6) . . . .
C46C C47C C48C C36C 137.9(5) . . . .
C46C C47C C48C C43C 0.1(8) . . . .
C46C C47C C50C C18C 0.2(6) . . . .
C46C C47C C50C C49C -142.5(5) . . . .
C48C C36C C37C C38C 143.0(5) . . . .
C48C C36C C37C C42C 0.0(6) . . . .
C48C C43C C44C C1C 137.8(6) . . . .
C48C C43C C44C C45C -1.0(8) . . . .
C48C C47C C50C C18C 142.6(5) . . . .
C48C C47C C50C C49C -0.1(8) . . . .
C49C C28C C29C C30C 142.9(5) . . . .
C49C C28C C29C C34C -0.1(6) . . . .
C49C C35C C36C C37C 138.1(6) . . . .
C49C C35C C36C C48C -0.5(8) . . . .
C50C C18C C19C C20C 137.5(6) . . . .
C50C C18C C19C C27C -0.7(8) . . . .
C50C C47C C48C C36C -0.2(8) . . . .
C50C C47C C48C C43C -138.0(5) . . . .
C51C C32C C33C C34C -141.7(5) . . . .
C51C C32C C33C C38C 0.1(6) . . . .
C51C C39C C40C C41C -137.7(6) . . . .
C51C C39C C40C C57C -0.8(8) . . . .
C51C C52C C53C C54C -142.5(5) . . . .
C51C C52C C53C C59C 0.2(8) . . . .
C51C C52C C56C C55C 142.7(5) . . . .
C51C C52C C56C C57C 1.4(8) . . . .
C52C C53C C54C C55C -0.1(6) . . . .
C52C C53C C54C C60C 142.8(5) . . . .
C52C C53C C59C C24C -139.0(6) . . . .
C52C C53C C59C C31C 0.0(8) . . . .
C52C C56C C57C C3C 137.5(6) . . . .
C52C C56C C57C C40C -1.9(8) . . . .
C53C C52C C56C C55C -0.2(6) . . . .
C53C C52C C56C C57C -141.5(6) . . . .
C53C C54C C55C C56C -0.1(6) . . . .
C53C C54C C55C C58C 142.3(5) . . . .
C53C C54C C60C C12C -138.5(5) . . . .
C53C C54C C60C C23C 0.0(8) . . . .
C54C C53C C59C C24C -0.6(8) . . . .
C54C C53C C59C C31C 138.4(5) . . . .
C54C C55C C56C C52C 0.1(6) . . . .
C54C C55C C56C C57C 141.6(5) . . . .
C54C C55C C58C C4C -137.8(5) . . . .
C54C C55C C58C C11C 0.6(8) . . . .
C55C C54C C60C C12C -0.1(8) . . . .
C55C C54C C60C C23C 138.3(6) . . . .
C55C C56C C57C C3C 0.8(8) . . . .
C55C C56C C57C C40C -138.7(6) . . . .
C56C C52C C53C C54C 0.1(6) . . . .
C56C C52C C53C C59C 142.9(5) . . . .
C56C C55C C58C C4C -0.1(8) . . . .
C56C C55C C58C C11C 138.3(6) . . . .
C57C C3C C4C C5C -138.3(6) . . . .
C57C C3C C4C C58C -0.2(8) . . . .
C57C C40C C41C C2C 0.6(6) . . . .
C57C C40C C41C C42C -142.1(6) . . . .
C58C C4C C5C C6C -143.2(5) . . . .
C58C C4C C5C C10C 0.5(6) . . . .
C58C C11C C12C C13C -137.9(6) . . . .
C58C C11C C12C C60C -0.4(8) . . . .
C58C C55C C56C C52C -142.0(5) . . . .
C58C C55C C56C C57C -0.5(8) . . . .
C59C C24C C25C C26C -141.7(5) . . . .
C59C C24C C25C C30C 1.7(6) . . . .
C59C C31C C32C C33C -138.6(5) . . . .
C59C C31C C32C C51C 0.0(8) . . . .
C59C C53C C54C C55C -142.9(5) . . . .
C59C C53C C54C C60C 0.0(8) . . . .
C60C C12C C13C C14C -142.1(5) . . . .
C60C C12C C13C C22C 0.9(6) . . . .
C60C C23C C24C C25C -137.8(6) . . . .
C60C C23C C24C C59C -1.4(8) . . . .
C60C C54C C55C C56C -142.8(5) . . . .
C60C C54C C55C C58C -0.5(8) . . . .
S1A P1A C2A C1A 92.7(4) . . . .
S1A P1A C2A C3A -95.4(4) . . . .
S1A P1A C8A C7A -93.2(4) . . . .
S1A P1A C8A C9A 93.9(4) . . . .
S1A P1A C13A C14A -94.0(4) . . . .
S1A P1A C13A C18A 95.0(4) . . . .
P1A C2A C3A O3A -4.1(6) . . . .
P1A C2A C3A C4A 178.6(4) . . . .
P1A C8A C9A O2A 6.4(7) . . . .
P1A C8A C9A C10A -176.2(4) . . . .
P1A C13A C14A O2A -4.6(7) . . . .
P1A C13A C14A C15A 177.1(4) . . . .
P1A C13A C18A O3A 3.5(7) . . . .
P1A C13A C18A C17A -176.9(4) . . . .
O1A C1A C2A P1A 5.8(6) . . . .
O1A C1A C2A C3A -166.1(4) . . . .
O1A C1A C6A C5A 172.3(5) . . . .
O1A C7A C8A P1A -4.3(7) . . . .
O1A C7A C8A C9A 168.4(4) . . . .
O1A C7A C12A C11A -177.0(5) . . . .
O2A C9A C10A C11A 173.2(5) . . . .
O2A C14A C15A C16A -174.5(5) . . . .
O3A C3A C4A C5A -175.5(5) . . . .
C1A O1A C7A C8A -38.2(6) . . . .
C1A O1A C7A C12A 139.5(5) . . . .
C1A C2A C3A O3A 167.7(4) . . . .
C1A C2A C3A C4A -9.6(7) . . . .
C2A P1A C8A C7A 36.8(4) . . . .
C2A P1A C8A C9A -136.1(4) . . . .
C2A P1A C13A C14A 135.3(4) . . . .
C2A P1A C13A C18A -35.7(5) . . . .
C2A C1A C6A C5A -5.1(7) . . . .
C2A C3A C4A C5A 1.9(7) . . . .
C3A O3A C18A C13A 39.5(7) . . . .
C3A O3A C18A C17A -140.1(5) . . . .
C3A C4A C5A C6A 4.4(8) . . . .
C4A C5A C6A C1A -2.7(8) . . . .
C6A C1A C2A P1A -176.9(4) . . . .
C6A C1A C2A C3A 11.2(7) . . . .
C7A O1A C1A C2A 37.4(6) . . . .
C7A O1A C1A C6A -139.9(5) . . . .
C7A C8A C9A O2A -166.3(5) . . . .
C7A C8A C9A C10A 11.1(7) . . . .
C8A P1A C2A C1A -37.2(4) . . . .
C8A P1A C2A C3A 134.7(4) . . . .
C8A P1A C13A C14A 37.1(5) . . . .
C8A P1A C13A C18A -133.9(5) . . . .
C8A C7A C12A C11A 0.8(8) . . . .
C8A C9A C10A C11A -4.3(7) . . . .
C9A O2A C14A C13A -38.2(6) . . . .
C9A O2A C14A C15A 140.2(5) . . . .
C9A C10A C11A C12A -4.2(8) . . . .
C10A C11A C12A C7A 6.1(8) . . . .
C12A C7A C8A P1A 178.0(4) . . . .
C12A C7A C8A C9A -9.4(8) . . . .
C13A P1A C2A C1A -135.8(4) . . . .
C13A P1A C2A C3A 36.1(4) . . . .
C13A P1A C8A C7A 134.9(4) . . . .
C13A P1A C8A C9A -37.9(4) . . . .
C13A C14A C15A C16A 3.9(8) . . . .
C14A O2A C9A C8A 37.1(6) . . . .
C14A O2A C9A C10A -140.2(5) . . . .
C14A C13A C18A O3A -167.4(5) . . . .
C14A C13A C18A C17A 12.2(8) . . . .
C14A C15A C16A C17A 4.0(8) . . . .
C15A C16A C17A C18A -3.8(8) . . . .
C16A C17A C18A O3A 175.3(5) . . . .
C16A C17A C18A C13A -4.3(7) . . . .
C18A O3A C3A C2A -39.3(6) . . . .
C18A O3A C3A C4A 138.1(5) . . . .
C18A C13A C14A O2A 166.4(5) . . . .
C18A C13A C14A C15A -11.9(8) . . . .

_cod_database_fobs_code 4517248
