#------------------------------------------------------------------------------
#$Date: 2019-12-23 18:59:53 +0200 (Mon, 23 Dec 2019) $
#$Revision: 245506 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/72/4517247.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_4517247
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 Se, C S2'
_chemical_formula_sum            'C79 H9 O3 P S2 Se'
_chemical_formula_weight         1179.91
_chemical_name_systematic
;
12cH-4,8,12-trioxa-12c-phosphadibenzo[cd,mn]pyrene-12c-selenone 
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             2016-10-18
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_cell_angle_alpha                90
_cell_angle_beta                 118.4105(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.0971(4)
_cell_length_b                   14.1629(4)
_cell_length_c                   13.3737(4)
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    100
_cell_measurement_theta_max      60.575
_cell_measurement_theta_min      3.338
_cell_volume                     2181.95(11)
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (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 1.000
_diffrn_measured_fraction_theta_max 0.998
_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  0.0650
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_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       -17
_diffrn_reflns_number            82538
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.676
_diffrn_reflns_theta_min         3.269
_diffrn_source                   'Metal Jet'
_diffrn_source_target            Ga
_diffrn_source_type              'Gallium Liquid Metal Jet Source'
_exptl_absorpt_coefficient_mu    1.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1392 before and 0.0871 after correction.
The Ratio of minimum to maximum transmission is 0.7413.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_description       Block
_exptl_crystal_F_000             1176
_exptl_crystal_recrystallization_method 'crystallized in CS2'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.962
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.128
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.45(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     776
_refine_ls_number_reflns         10019
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0648
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1366P)²+0.6712P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1768
_refine_ls_wR_factor_ref         0.1824
_reflns_Friedel_coverage         0.922
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                9245
_reflns_number_total             10019
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jw1871_phangse_c60_cs2.cif
_cod_data_source_block           jw1871
_cod_database_code               4517247
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 0.2313(6) 0.4654(5) 0.8588(6) 0.0503(15) Uani 1 1 d . . . . .
C2C C 0.2991(6) 0.3896(6) 0.9233(6) 0.0497(14) Uani 1 1 d . . . . .
C3C C 0.2677(6) 0.2947(5) 0.8852(6) 0.0478(14) Uani 1 1 d . . . . .
C4C C 0.1684(6) 0.2750(5) 0.7819(6) 0.0491(15) Uani 1 1 d . . . . .
C5C C 0.0983(5) 0.3537(6) 0.7147(6) 0.0491(13) Uani 1 1 d . . . . .
C6C C 0.1273(6) 0.4458(5) 0.7509(6) 0.0489(14) Uani 1 1 d . . . . .
C7C C 0.1185(6) 0.5190(5) 0.6712(6) 0.0507(15) Uani 1 1 d . . . . .
C8C C 0.0778(6) 0.4957(5) 0.5574(6) 0.0501(15) Uani 1 1 d . . . . .
C9C C 0.0450(6) 0.4002(5) 0.5190(6) 0.0483(14) Uani 1 1 d . . . . .
C10C C 0.0548(6) 0.3278(5) 0.5948(6) 0.0526(16) Uani 1 1 d . . . . .
C11C C 0.1001(6) 0.2374(5) 0.5905(6) 0.0492(14) Uani 1 1 d . . . . .
C12C C 0.1359(6) 0.2181(5) 0.5083(6) 0.0487(14) Uani 1 1 d . . . . .
C13C C 0.1270(6) 0.2915(5) 0.4286(6) 0.0476(14) Uani 1 1 d . . . . .
C14C C 0.0832(6) 0.3805(5) 0.4325(5) 0.0458(13) Uani 1 1 d . . . . .
C15C C 0.1356(6) 0.4638(5) 0.4186(6) 0.0492(14) Uani 1 1 d . . . . .
C16C C 0.2319(6) 0.4571(5) 0.4009(5) 0.0449(13) Uani 1 1 d . . . . .
C17C C 0.2782(6) 0.3660(5) 0.3970(5) 0.0479(14) Uani 1 1 d . . . . .
C18C C 0.2266(6) 0.2843(5) 0.4105(6) 0.0477(14) Uani 1 1 d . . . . .
C19C C 0.2978(6) 0.2061(5) 0.4789(6) 0.0488(14) Uani 1 1 d . . . . .
C20C C 0.2419(6) 0.1665(5) 0.5400(6) 0.0478(14) Uani 1 1 d . . . . .
C21C C 0.3100(7) 0.1339(5) 0.6514(6) 0.0491(14) Uani 1 1 d . . . . .
C22C C 0.4338(6) 0.1414(5) 0.7051(6) 0.0481(14) Uani 1 1 d . . . . .
C23C C 0.4882(6) 0.1812(5) 0.6454(6) 0.0470(13) Uani 1 1 d . . . . .
C24C C 0.4190(6) 0.2138(5) 0.5303(6) 0.0470(13) Uani 1 1 d . . . . .
C25C C 0.4717(6) 0.2983(5) 0.5162(6) 0.0477(14) Uani 1 1 d . . . . .
C26C C 0.4039(6) 0.3730(5) 0.4516(5) 0.0478(14) Uani 1 1 d . . . . .
C27C C 0.4358(6) 0.4695(5) 0.4896(6) 0.0467(13) Uani 1 1 d . . . . .
C28C C 0.5340(6) 0.4879(5) 0.5916(6) 0.0498(14) Uani 1 1 d . . . . .
C29C C 0.6042(6) 0.4088(5) 0.6588(6) 0.0483(14) Uani 1 1 d . . . . .
C30C C 0.5750(6) 0.3188(5) 0.6233(6) 0.0486(15) Uani 1 1 d . . . . .
C31C C 0.5845(6) 0.2452(5) 0.7027(6) 0.0489(14) Uani 1 1 d . . . . .
C32C C 0.6242(6) 0.2671(6) 0.8179(6) 0.0508(15) Uani 1 1 d . . . . .
C33C C 0.6554(5) 0.3640(6) 0.8552(5) 0.0486(15) Uani 1 1 d . . . . .
C34C C 0.6453(6) 0.4340(6) 0.7796(6) 0.0518(15) Uani 1 1 d . . . . .
C35C C 0.6004(6) 0.5259(6) 0.7831(6) 0.0506(15) Uani 1 1 d . . . . .
C36C C 0.5308(6) 0.5608(5) 0.6684(6) 0.0488(14) Uani 1 1 d . . . . .
C37C C 0.4298(7) 0.6090(5) 0.6385(6) 0.0506(15) Uani 1 1 d . . . . .
C38C C 0.3264(6) 0.5905(5) 0.5310(6) 0.0483(14) Uani 1 1 d . . . . .
C39C C 0.3285(6) 0.5230(5) 0.4580(5) 0.0478(14) Uani 1 1 d . . . . .
C40C C 0.2265(6) 0.5992(5) 0.5499(6) 0.0475(13) Uani 1 1 d . . . . .
C41C C 0.1339(6) 0.5365(5) 0.4958(6) 0.0486(14) Uani 1 1 d . . . . .
C42C C 0.2679(6) 0.6221(5) 0.6695(6) 0.0496(14) Uani 1 1 d . . . . .
C43C C 0.2140(7) 0.5831(5) 0.7277(6) 0.0498(14) Uani 1 1 d . . . . .
C44C C 0.2841(7) 0.5506(5) 0.8435(6) 0.0496(14) Uani 1 1 d . . . . .
C45C C 0.4046(6) 0.5568(5) 0.8962(6) 0.0465(13) Uani 1 1 d . . . . .
C46C C 0.4607(6) 0.5971(5) 0.8344(6) 0.0494(14) Uani 1 1 d . . . . .
C47C C 0.3927(6) 0.6297(5) 0.7237(6) 0.0501(14) Uani 1 1 d . . . . .
C48C C 0.5654(6) 0.5444(5) 0.8650(6) 0.0511(15) Uani 1 1 d . . . . .
C49C C 0.5775(6) 0.4720(5) 0.9463(6) 0.0483(14) Uani 1 1 d . . . . .
C50C C 0.4752(6) 0.4795(6) 0.9642(5) 0.0492(14) Uani 1 1 d . . . . .
C51C C 0.4257(7) 0.3969(6) 0.9782(6) 0.0500(15) Uani 1 1 d . . . . .
C52C C 0.4707(6) 0.3051(5) 0.9734(6) 0.0497(14) Uani 1 1 d . . . . .
C53C C 0.5661(6) 0.2983(5) 0.9548(6) 0.0491(14) Uani 1 1 d . . . . .
C54C C 0.6197(6) 0.3838(6) 0.9405(6) 0.0515(15) Uani 1 1 d . . . . .
C55C C 0.5691(6) 0.2263(5) 0.8781(6) 0.0470(14) Uani 1 1 d . . . . .
C56C C 0.4760(7) 0.1653(5) 0.8242(6) 0.0508(15) Uani 1 1 d . . . . .
C57C C 0.3764(7) 0.1727(5) 0.8429(7) 0.0506(15) Uani 1 1 d . . . . .
C58C C 0.3740(7) 0.2422(5) 0.9169(6) 0.0489(14) Uani 1 1 d . . . . .
C59C C 0.1706(6) 0.2036(5) 0.7071(6) 0.0506(15) Uani 1 1 d . . . . .
C60C C 0.2726(7) 0.1532(5) 0.7369(6) 0.0509(15) Uani 1 1 d . . . . .
Se1A Se -0.07007(6) 0.34960(5) 1.12400(5) 0.0466(2) Uani 1 1 d . . . . .
P1A P 0.02076(11) 0.35454(12) 1.03139(11) 0.0385(3) Uani 1 1 d . . . . .
O1A O -0.1368(4) 0.3306(3) 0.7811(4) 0.0461(10) Uani 1 1 d . . . . .
C1A C 0.1721(5) 0.3719(4) 1.1041(5) 0.0391(12) Uani 1 1 d . . . . .
O2A O 0.2027(4) 0.2038(3) 1.1031(4) 0.0444(9) Uani 1 1 d . . . . .
C2A C 0.2156(6) 0.4646(5) 1.1153(5) 0.0452(14) Uani 1 1 d . . . . .
O3A O 0.1417(4) 0.5403(3) 1.0639(4) 0.0473(10) Uani 1 1 d . . . . .
C3A C 0.3335(6) 0.4796(5) 1.1767(5) 0.0470(14) Uani 1 1 d . . . . .
H3A H 0.3645 0.5417 1.1910 0.056 Uiso 1 1 calc R . . . .
C4A C 0.4058(6) 0.4012(6) 1.2173(6) 0.0491(15) Uani 1 1 d . . . . .
H4A H 0.4867 0.4113 1.2636 0.059 Uiso 1 1 calc R . . . .
C5A C 0.3649(6) 0.3077(6) 1.1930(6) 0.0481(14) Uani 1 1 d . . . . .
H5A H 0.4171 0.2557 1.2165 0.058 Uiso 1 1 calc R . . . .
C6A C 0.2461(6) 0.2942(5) 1.1338(5) 0.0425(12) Uani 1 1 d . . . . .
C7A C 0.0189(5) 0.2573(4) 0.9472(6) 0.0403(12) Uani 1 1 d . . . . .
C8A C -0.0619(5) 0.2547(4) 0.8321(6) 0.0420(12) Uani 1 1 d . . . . .
C9A C -0.0657(6) 0.1761(5) 0.7681(6) 0.0473(13) Uani 1 1 d . . . . .
H9A H -0.1226 0.1712 0.6904 0.057 Uiso 1 1 calc R . . . .
C10A C 0.0151(6) 0.1055(5) 0.8197(6) 0.0475(14) Uani 1 1 d . . . . .
H10A H 0.0088 0.0496 0.7780 0.057 Uiso 1 1 calc R . . . .
C11A C 0.1062(6) 0.1128(5) 0.9313(6) 0.0445(12) Uani 1 1 d . . . . .
H11A H 0.1646 0.0656 0.9630 0.053 Uiso 1 1 calc R . . . .
C12A C 0.1076(5) 0.1913(4) 0.9932(5) 0.0404(12) Uani 1 1 d . . . . .
C13A C -0.0138(6) 0.4419(5) 0.9268(6) 0.0430(13) Uani 1 1 d . . . . .
C14A C -0.0926(6) 0.4212(5) 0.8146(6) 0.0455(13) Uani 1 1 d . . . . .
C15A C -0.1235(6) 0.4936(6) 0.7336(6) 0.0493(14) Uani 1 1 d . . . . .
H15A H -0.1807 0.4831 0.6570 0.059 Uiso 1 1 calc R . . . .
C16A C -0.0696(6) 0.5802(5) 0.7665(6) 0.0504(15) Uani 1 1 d . . . . .
H16A H -0.0948 0.6305 0.7131 0.061 Uiso 1 1 calc R . . . .
C17A C 0.0200(6) 0.5961(5) 0.8751(7) 0.0496(14) Uani 1 1 d . . . . .
H17A H 0.0607 0.6545 0.8938 0.059 Uiso 1 1 calc R . . . .
C18A C 0.0494(6) 0.5261(4) 0.9560(6) 0.0449(13) Uani 1 1 d . . . . .
S1B S 0.72381(17) 0.34953(18) 0.46290(16) 0.0606(4) Uani 1 1 d . . . . .
C1B C 0.7361(6) 0.3713(5) 0.3563(7) 0.0545(16) Uani 1 1 d . . . . .
S2B S 0.7474(2) 0.39389(19) 0.24864(18) 0.0678(5) 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 0.0240 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2540 0.3320 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2920 0.4290 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -1.0830 0.8880 '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 118.9(7) . .
C2C C1C C44C 121.3(7) . .
C44C C1C C6C 107.5(7) . .
C1C C2C C3C 120.8(7) . .
C1C C2C C51C 119.4(7) . .
C3C C2C C51C 108.1(6) . .
C2C C3C C58C 107.7(6) . .
C4C C3C C2C 120.9(7) . .
C4C C3C C58C 119.8(7) . .
C3C C4C C5C 118.3(7) . .
C3C C4C C59C 120.7(6) . .
C59C C4C C5C 109.1(6) . .
C4C C5C C10C 106.6(7) . .
C6C C5C C4C 121.4(7) . .
C6C C5C C10C 121.1(7) . .
C5C C6C C1C 119.8(7) . .
C5C C6C C7C 120.4(7) . .
C7C C6C C1C 107.5(7) . .
C8C C7C C6C 119.2(7) . .
C8C C7C C43C 120.7(7) . .
C43C C7C C6C 108.7(6) . .
C7C C8C C9C 120.6(7) . .
C7C C8C C41C 119.3(7) . .
C9C C8C C41C 108.4(6) . .
C8C C9C C14C 107.5(6) . .
C10C C9C C8C 121.3(6) . .
C10C C9C C14C 118.4(6) . .
C9C C10C C5C 117.4(7) . .
C9C C10C C11C 121.6(6) . .
C11C C10C C5C 108.4(7) . .
C10C C11C C59C 108.3(7) . .
C12C C11C C10C 120.3(7) . .
C12C C11C C59C 119.4(7) . .
C11C C12C C13C 119.5(7) . .
C11C C12C C20C 119.9(6) . .
C20C C12C C13C 107.9(6) . .
C14C C13C C12C 120.6(6) . .
C14C C13C C18C 119.5(6) . .
C18C C13C C12C 108.1(6) . .
C13C C14C C9C 119.7(6) . .
C13C C14C C15C 120.8(6) . .
C15C C14C C9C 107.9(6) . .
C14C C15C C41C 108.7(6) . .
C16C C15C C14C 119.9(6) . .
C16C C15C C41C 119.1(7) . .
C15C C16C C17C 119.9(6) . .
C15C C16C C39C 119.8(6) . .
C17C C16C C39C 108.5(6) . .
C16C C17C C26C 108.5(6) . .
C18C C17C C16C 120.1(6) . .
C18C C17C C26C 119.6(6) . .
C13C C18C C19C 108.0(6) . .
C17C C18C C13C 119.8(7) . .
C17C C18C C19C 120.5(6) . .
C20C C19C C18C 107.8(6) . .
C24C C19C C18C 119.1(6) . .
C24C C19C C20C 120.9(6) . .
C12C C20C C19C 108.2(6) . .
C21C C20C C12C 121.1(6) . .
C21C C20C C19C 119.4(6) . .
C20C C21C C22C 120.3(6) . .
C20C C21C C60C 119.1(6) . .
C22C C21C C60C 108.3(6) . .
C21C C22C C56C 108.4(6) . .
C23C C22C C21C 120.1(6) . .
C23C C22C C56C 119.6(7) . .
C22C C23C C24C 120.0(6) . .
C22C C23C C31C 119.9(6) . .
C24C C23C C31C 108.2(6) . .
C19C C24C C23C 119.3(6) . .
C19C C24C C25C 120.1(6) . .
C25C C24C C23C 108.1(6) . .
C24C C25C C30C 108.4(6) . .
C26C C25C C24C 120.8(6) . .
C26C C25C C30C 118.7(6) . .
C25C C26C C17C 119.8(6) . .
C25C C26C C27C 120.6(6) . .
C27C C26C C17C 108.0(6) . .
C26C C27C C39C 107.9(6) . .
C28C C27C C26C 120.0(7) . .
C28C C27C C39C 120.0(6) . .
C27C C28C C29C 118.8(7) . .
C27C C28C C36C 119.9(6) . .
C29C C28C C36C 109.2(6) . .
C28C C29C C34C 106.4(6) . .
C30C C29C C28C 121.3(6) . .
C30C C29C C34C 120.4(7) . .
C29C C30C C25C 120.6(6) . .
C29C C30C C31C 120.6(6) . .
C31C C30C C25C 107.0(6) . .
C23C C31C C30C 108.3(6) . .
C32C C31C C23C 119.6(6) . .
C32C C31C C30C 120.1(7) . .
C31C C32C C33C 118.8(7) . .
C31C C32C C55C 120.2(7) . .
C55C C32C C33C 108.9(6) . .
C34C C33C C32C 121.0(6) . .
C34C C33C C54C 119.0(7) . .
C54C C33C C32C 108.0(6) . .
C33C C34C C29C 119.0(7) . .
C33C C34C C35C 121.7(7) . .
C35C C34C C29C 108.1(7) . .
C34C C35C C36C 109.6(6) . .
C48C C35C C34C 119.1(7) . .
C48C C35C C36C 119.3(7) . .
C35C C36C C28C 106.7(6) . .
C37C C36C C28C 119.4(6) . .
C37C C36C C35C 120.9(6) . .
C36C C37C C38C 121.0(7) . .
C36C C37C C47C 120.4(7) . .
C38C C37C C47C 107.9(6) . .
C39C C38C C37C 120.2(6) . .
C39C C38C C40C 120.4(7) . .
C40C C38C C37C 107.8(6) . .
C16C C39C C27C 107.1(6) . .
C38C C39C C16C 120.6(6) . .
C38C C39C C27C 119.5(6) . .
C38C C40C C42C 108.3(6) . .
C41C C40C C38C 119.3(6) . .
C41C C40C C42C 119.1(6) . .
C8C C41C C15C 107.5(6) . .
C40C C41C C8C 120.4(6) . .
C40C C41C C15C 120.7(6) . .
C43C C42C C40C 120.1(7) . .
C43C C42C C47C 120.3(6) . .
C47C C42C C40C 108.0(6) . .
C7C C43C C44C 108.2(6) . .
C42C C43C C7C 120.3(7) . .
C42C C43C C44C 119.5(7) . .
C43C C44C C1C 108.2(7) . .
C45C C44C C1C 118.8(7) . .
C45C C44C C43C 120.7(6) . .
C44C C45C C46C 119.6(6) . .
C44C C45C C50C 120.3(6) . .
C50C C45C C46C 108.0(6) . .
C47C C46C C45C 119.5(7) . .
C47C C46C C48C 121.0(6) . .
C48C C46C C45C 107.8(6) . .
C42C C47C C37C 108.0(6) . .
C46C C47C C37C 118.6(7) . .
C46C C47C C42C 120.5(6) . .
C35C C48C C46C 119.8(7) . .
C35C C48C C49C 119.7(7) . .
C46C C48C C49C 109.3(6) . .
C48C C49C C50C 106.7(6) . .
C54C C49C C48C 120.1(6) . .
C54C C49C C50C 119.6(7) . .
C45C C50C C49C 108.2(6) . .
C51C C50C C45C 121.5(7) . .
C51C C50C C49C 118.6(7) . .
C50C C51C C2C 118.7(7) . .
C50C C51C C52C 121.7(6) . .
C52C C51C C2C 107.7(7) . .
C53C C52C C51C 119.5(7) . .
C53C C52C C58C 120.5(7) . .
C58C C52C C51C 107.8(6) . .
C52C C53C C54C 119.8(6) . .
C52C C53C C55C 120.1(7) . .
C55C C53C C54C 108.2(6) . .
C33C C54C C53C 107.4(6) . .
C49C C54C C33C 120.4(7) . .
C49C C54C C53C 120.8(6) . .
C32C C55C C53C 107.6(7) . .
C56C C55C C32C 120.9(6) . .
C56C C55C C53C 119.4(6) . .
C55C C56C C22C 119.8(6) . .
C55C C56C C57C 120.6(7) . .
C57C C56C C22C 107.6(7) . .
C56C C57C C60C 108.8(6) . .
C58C C57C C56C 119.8(7) . .
C58C C57C C60C 119.8(7) . .
C52C C58C C3C 108.7(6) . .
C57C C58C C3C 119.5(7) . .
C57C C58C C52C 119.7(7) . .
C4C C59C C11C 107.5(7) . .
C60C C59C C4C 119.8(7) . .
C60C C59C C11C 120.3(6) . .
C57C C60C C21C 106.9(6) . .
C59C C60C C21C 120.1(7) . .
C59C C60C C57C 120.4(6) . .
C1A P1A Se1A 119.15(19) . .
C1A P1A C7A 97.5(3) . .
C7A P1A Se1A 120.8(2) . .
C13A P1A Se1A 119.5(2) . .
C13A P1A C1A 97.9(3) . .
C13A P1A C7A 96.9(3) . .
C14A O1A C8A 117.8(5) . .
C2A C1A P1A 118.7(5) . .
C6A C1A P1A 119.6(5) . .
C6A C1A C2A 120.9(6) . .
C6A O2A C12A 117.3(5) . .
O3A C2A C1A 121.0(6) . .
C3A C2A C1A 119.3(7) . .
C3A C2A O3A 119.7(6) . .
C18A O3A C2A 117.4(5) . .
C2A C3A H3A 120.9 . .
C2A C3A C4A 118.1(7) . .
C4A C3A H3A 120.9 . .
C3A C4A H4A 118.4 . .
C3A C4A C5A 123.2(6) . .
C5A C4A H4A 118.4 . .
C4A C5A H5A 121.2 . .
C6A C5A C4A 117.6(6) . .
C6A C5A H5A 121.2 . .
O2A C6A C1A 121.0(6) . .
O2A C6A C5A 119.4(6) . .
C5A C6A C1A 119.6(6) . .
C8A C7A P1A 119.8(5) . .
C12A C7A P1A 119.1(5) . .
C12A C7A C8A 120.5(6) . .
C7A C8A O1A 120.4(6) . .
C9A C8A O1A 120.4(6) . .
C9A C8A C7A 119.2(6) . .
C8A C9A H9A 120.7 . .
C10A C9A C8A 118.5(6) . .
C10A C9A H9A 120.7 . .
C9A C10A H10A 118.6 . .
C9A C10A C11A 122.8(6) . .
C11A C10A H10A 118.6 . .
C10A C11A H11A 121.3 . .
C12A C11A C10A 117.3(6) . .
C12A C11A H11A 121.3 . .
C7A C12A O2A 121.0(5) . .
C11A C12A O2A 118.5(6) . .
C11A C12A C7A 120.5(6) . .
C14A C13A P1A 119.3(5) . .
C14A C13A C18A 121.3(6) . .
C18A C13A P1A 119.0(5) . .
O1A C14A C15A 120.1(6) . .
C13A C14A O1A 121.6(6) . .
C13A C14A C15A 118.2(7) . .
C14A C15A H15A 120.4 . .
C16A C15A C14A 119.2(7) . .
C16A C15A H15A 120.4 . .
C15A C16A H16A 119.0 . .
C15A C16A C17A 122.0(6) . .
C17A C16A H16A 119.0 . .
C16A C17A H17A 120.5 . .
C18A C17A C16A 119.1(7) . .
C18A C17A H17A 120.5 . .
O3A C18A C13A 121.4(6) . .
C17A C18A O3A 119.4(6) . .
C17A C18A C13A 119.2(7) . .
S1B C1B S2B 179.5(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1C C2C 1.398(11) .
C1C C6C 1.464(11) .
C1C C44C 1.453(11) .
C2C C3C 1.427(11) .
C2C C51C 1.463(10) .
C3C C4C 1.403(11) .
C3C C58C 1.452(10) .
C4C C5C 1.451(11) .
C4C C59C 1.432(10) .
C5C C6C 1.380(12) .
C5C C10C 1.470(10) .
C6C C7C 1.453(10) .
C7C C8C 1.391(11) .
C7C C43C 1.435(11) .
C8C C9C 1.439(11) .
C8C C41C 1.459(10) .
C9C C10C 1.405(10) .
C9C C14C 1.489(9) .
C10C C11C 1.424(11) .
C11C C12C 1.412(10) .
C11C C59C 1.463(10) .
C12C C13C 1.454(10) .
C12C C20C 1.443(10) .
C13C C14C 1.396(10) .
C13C C18C 1.439(10) .
C14C C15C 1.421(11) .
C15C C16C 1.393(10) .
C15C C41C 1.466(10) .
C16C C17C 1.438(10) .
C16C C39C 1.461(10) .
C17C C18C 1.395(10) .
C17C C26C 1.453(9) .
C18C C19C 1.456(10) .
C19C C20C 1.445(10) .
C19C C24C 1.402(10) .
C20C C21C 1.401(10) .
C21C C22C 1.431(11) .
C21C C60C 1.468(10) .
C22C C23C 1.415(10) .
C22C C56C 1.456(10) .
C23C C24C 1.441(10) .
C23C C31C 1.443(11) .
C24C C25C 1.437(10) .
C25C C26C 1.387(10) .
C25C C30C 1.457(10) .
C26C C27C 1.449(10) .
C27C C28C 1.383(11) .
C27C C39C 1.471(10) .
C28C C29C 1.457(11) .
C28C C36C 1.470(10) .
C29C C30C 1.350(11) .
C29C C34C 1.483(10) .
C30C C31C 1.450(10) .
C31C C32C 1.408(10) .
C32C C33C 1.451(11) .
C32C C55C 1.434(10) .
C33C C34C 1.377(11) .
C33C C54C 1.450(9) .
C34C C35C 1.438(11) .
C35C C36C 1.448(11) .
C35C C48C 1.399(10) .
C36C C37C 1.369(11) .
C37C C38C 1.455(10) .
C37C C47C 1.465(10) .
C38C C39C 1.377(10) .
C38C C40C 1.451(10) .
C40C C41C 1.395(11) .
C40C C42C 1.460(10) .
C42C C43C 1.390(10) .
C42C C47C 1.443(10) .
C43C C44C 1.450(10) .
C44C C45C 1.391(11) .
C45C C46C 1.459(10) .
C45C C50C 1.442(11) .
C46C C47C 1.394(10) .
C46C C48C 1.439(11) .
C48C C49C 1.448(11) .
C49C C50C 1.474(10) .
C49C C54C 1.382(11) .
C50C C51C 1.393(11) .
C51C C52C 1.442(10) .
C52C C53C 1.388(10) .
C52C C58C 1.434(11) .
C53C C54C 1.458(11) .
C53C C55C 1.460(10) .
C55C C56C 1.384(11) .
C56C C57C 1.444(10) .
C57C C58C 1.408(10) .
C57C C60C 1.450(12) .
C59C C60C 1.396(10) .
Se1A P1A 2.0871(14) .
P1A C1A 1.761(6) .
P1A C7A 1.772(6) .
P1A C13A 1.758(7) .
O1A C8A 1.395(8) .
O1A C14A 1.391(9) .
C1A C2A 1.409(9) .
C1A C6A 1.394(9) .
O2A C6A 1.382(8) .
O2A C12A 1.414(8) .
C2A O3A 1.388(9) .
C2A C3A 1.377(10) .
O3A C18A 1.388(9) .
C3A H3A 0.9500 .
C3A C4A 1.391(11) .
C4A H4A 0.9500 .
C4A C5A 1.407(11) .
C5A H5A 0.9500 .
C5A C6A 1.383(10) .
C7A C8A 1.393(9) .
C7A C12A 1.386(9) .
C8A C9A 1.391(10) .
C9A H9A 0.9500 .
C9A C10A 1.379(11) .
C10A H10A 0.9500 .
C10A C11A 1.402(10) .
C11A H11A 0.9500 .
C11A C12A 1.382(9) .
C13A C14A 1.389(10) .
C13A C18A 1.397(10) .
C14A C15A 1.406(10) .
C15A H15A 0.9500 .
C15A C16A 1.378(11) .
C16A H16A 0.9500 .
C16A C17A 1.384(11) .
C17A H17A 0.9500 .
C17A C18A 1.380(10) .
S1B C1B 1.539(8) .
C1B S2B 1.551(8) .
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 0.4(10) . . . .
C1C C2C C3C C58C 143.3(6) . . . .
C1C C2C C51C C50C -0.2(9) . . . .
C1C C2C C51C C52C -143.7(6) . . . .
C1C C6C C7C C8C 143.5(7) . . . .
C1C C6C C7C C43C -0.3(7) . . . .
C1C C44C C45C C46C 138.3(7) . . . .
C1C C44C C45C C50C 0.3(9) . . . .
C2C C1C C6C C5C -0.1(10) . . . .
C2C C1C C6C C7C -142.4(6) . . . .
C2C C1C C44C C43C 141.4(6) . . . .
C2C C1C C44C C45C -1.2(10) . . . .
C2C C3C C4C C5C -0.1(9) . . . .
C2C C3C C4C C59C 138.7(7) . . . .
C2C C3C C58C C52C -0.6(7) . . . .
C2C C3C C58C C57C -142.9(6) . . . .
C2C C51C C52C C53C 142.4(6) . . . .
C2C C51C C52C C58C -0.1(7) . . . .
C3C C2C C51C C50C 143.2(6) . . . .
C3C C2C C51C C52C -0.2(7) . . . .
C3C C4C C5C C6C -0.2(9) . . . .
C3C C4C C5C C10C 144.3(6) . . . .
C3C C4C C59C C11C -142.5(6) . . . .
C3C C4C C59C C60C -0.2(10) . . . .
C4C C3C C58C C52C 142.9(6) . . . .
C4C C3C C58C C57C 0.6(9) . . . .
C4C C5C C6C C1C 0.3(9) . . . .
C4C C5C C6C C7C 137.7(6) . . . .
C4C C5C C10C C9C -144.1(6) . . . .
C4C C5C C10C C11C -1.4(7) . . . .
C4C C59C C60C C21C -137.2(7) . . . .
C4C C59C C60C C57C -0.2(10) . . . .
C5C C4C C59C C11C -0.3(7) . . . .
C5C C4C C59C C60C 141.9(6) . . . .
C5C C6C C7C C8C 1.5(10) . . . .
C5C C6C C7C C43C -142.3(6) . . . .
C5C C10C C11C C12C -141.2(7) . . . .
C5C C10C C11C C59C 1.3(7) . . . .
C6C C1C C2C C3C -0.2(10) . . . .
C6C C1C C2C C51C 138.5(7) . . . .
C6C C1C C44C C43C -0.2(7) . . . .
C6C C1C C44C C45C -142.8(6) . . . .
C6C C5C C10C C9C 0.5(9) . . . .
C6C C5C C10C C11C 143.2(7) . . . .
C6C C7C C8C C9C -0.1(10) . . . .
C6C C7C C8C C41C -138.8(7) . . . .
C6C C7C C43C C42C 142.5(7) . . . .
C6C C7C C43C C44C 0.2(7) . . . .
C7C C8C C9C C10C -1.1(10) . . . .
C7C C8C C9C C14C -141.8(7) . . . .
C7C C8C C41C C15C 142.9(7) . . . .
C7C C8C C41C C40C -0.8(10) . . . .
C7C C43C C44C C1C 0.0(7) . . . .
C7C C43C C44C C45C 141.8(7) . . . .
C8C C7C C43C C42C -0.6(11) . . . .
C8C C7C C43C C44C -142.9(7) . . . .
C8C C9C C10C C5C 0.9(9) . . . .
C8C C9C C10C C11C -136.6(7) . . . .
C8C C9C C14C C13C 142.3(6) . . . .
C8C C9C C14C C15C -1.2(7) . . . .
C9C C8C C41C C15C -0.3(8) . . . .
C9C C8C C41C C40C -144.0(6) . . . .
C9C C10C C11C C12C -0.4(11) . . . .
C9C C10C C11C C59C 142.1(7) . . . .
C9C C14C C15C C16C 142.9(6) . . . .
C9C C14C C15C C41C 1.0(7) . . . .
C10C C5C C6C C1C -139.1(6) . . . .
C10C C5C C6C C7C -1.7(10) . . . .
C10C C9C C14C C13C 0.3(9) . . . .
C10C C9C C14C C15C -143.2(6) . . . .
C10C C11C C12C C13C 0.5(10) . . . .
C10C C11C C12C C20C 137.7(7) . . . .
C10C C11C C59C C4C -0.6(7) . . . .
C10C C11C C59C C60C -142.6(7) . . . .
C11C C12C C13C C14C -0.2(10) . . . .
C11C C12C C13C C18C 142.4(7) . . . .
C11C C12C C20C C19C -142.6(7) . . . .
C11C C12C C20C C21C 0.7(10) . . . .
C11C C59C C60C C21C 0.2(10) . . . .
C11C C59C C60C C57C 137.2(7) . . . .
C12C C11C C59C C4C 142.2(7) . . . .
C12C C11C C59C C60C 0.3(10) . . . .
C12C C13C C14C C9C -0.2(9) . . . .
C12C C13C C14C C15C 138.6(7) . . . .
C12C C13C C18C C17C -143.1(6) . . . .
C12C C13C C18C C19C 0.1(7) . . . .
C12C C20C C21C C22C -138.2(7) . . . .
C12C C20C C21C C60C -0.3(10) . . . .
C13C C12C C20C C19C -1.1(8) . . . .
C13C C12C C20C C21C 142.3(7) . . . .
C13C C14C C15C C16C -0.1(10) . . . .
C13C C14C C15C C41C -141.9(6) . . . .
C13C C18C C19C C20C -0.7(7) . . . .
C13C C18C C19C C24C -143.4(6) . . . .
C14C C9C C10C C5C 137.5(6) . . . .
C14C C9C C10C C11C 0.0(10) . . . .
C14C C13C C18C C17C -0.1(10) . . . .
C14C C13C C18C C19C 143.1(6) . . . .
C14C C15C C16C C17C -0.2(9) . . . .
C14C C15C C16C C39C -138.8(7) . . . .
C14C C15C C41C C8C -0.5(7) . . . .
C14C C15C C41C C40C 143.1(6) . . . .
C15C C16C C17C C18C 0.3(9) . . . .
C15C C16C C17C C26C -142.6(6) . . . .
C15C C16C C39C C27C 142.6(6) . . . .
C15C C16C C39C C38C 1.3(10) . . . .
C16C C15C C41C C8C -142.7(6) . . . .
C16C C15C C41C C40C 0.9(10) . . . .
C16C C17C C18C C13C -0.1(9) . . . .
C16C C17C C18C C19C -138.7(7) . . . .
C16C C17C C26C C25C 143.4(6) . . . .
C16C C17C C26C C27C -0.1(7) . . . .
C17C C16C C39C C27C -0.2(7) . . . .
C17C C16C C39C C38C -141.5(6) . . . .
C17C C18C C19C C20C 142.1(6) . . . .
C17C C18C C19C C24C -0.5(9) . . . .
C17C C26C C27C C28C 142.5(6) . . . .
C17C C26C C27C C39C -0.1(7) . . . .
C18C C13C C14C C9C -138.6(7) . . . .
C18C C13C C14C C15C 0.2(9) . . . .
C18C C17C C26C C25C 0.3(9) . . . .
C18C C17C C26C C27C -143.1(6) . . . .
C18C C19C C20C C12C 1.1(7) . . . .
C18C C19C C20C C21C -143.0(6) . . . .
C18C C19C C24C C23C 138.0(7) . . . .
C18C C19C C24C C25C 0.6(9) . . . .
C19C C20C C21C C22C 1.2(10) . . . .
C19C C20C C21C C60C 139.1(7) . . . .
C19C C24C C25C C26C -0.2(9) . . . .
C19C C24C C25C C30C 141.7(6) . . . .
C20C C12C C13C C14C -142.0(6) . . . .
C20C C12C C13C C18C 0.6(8) . . . .
C20C C19C C24C C23C 0.3(10) . . . .
C20C C19C C24C C25C -137.1(7) . . . .
C20C C21C C22C C23C -0.6(10) . . . .
C20C C21C C22C C56C 142.0(6) . . . .
C20C C21C C60C C57C -142.3(7) . . . .
C20C C21C C60C C59C -0.2(10) . . . .
C21C C22C C23C C24C -0.2(10) . . . .
C21C C22C C23C C31C 138.2(7) . . . .
C21C C22C C56C C55C -143.0(7) . . . .
C21C C22C C56C C57C -0.3(8) . . . .
C22C C21C C60C C57C 0.2(8) . . . .
C22C C21C C60C C59C 142.3(7) . . . .
C22C C23C C24C C19C 0.3(9) . . . .
C22C C23C C24C C25C 142.3(6) . . . .
C22C C23C C31C C30C -142.3(6) . . . .
C22C C23C C31C C32C 0.5(10) . . . .
C22C C56C C57C C58C -142.7(7) . . . .
C22C C56C C57C C60C 0.4(8) . . . .
C23C C22C C56C C55C -0.2(10) . . . .
C23C C22C C56C C57C 142.6(6) . . . .
C23C C24C C25C C26C -141.8(6) . . . .
C23C C24C C25C C30C 0.1(7) . . . .
C23C C31C C32C C33C -138.5(7) . . . .
C23C C31C C32C C55C -0.2(10) . . . .
C24C C19C C20C C12C 143.0(6) . . . .
C24C C19C C20C C21C -1.1(10) . . . .
C24C C23C C31C C30C 0.5(7) . . . .
C24C C23C C31C C32C 143.2(6) . . . .
C24C C25C C26C C17C -0.3(9) . . . .
C24C C25C C26C C27C 138.6(7) . . . .
C24C C25C C30C C29C -143.0(6) . . . .
C24C C25C C30C C31C 0.2(7) . . . .
C25C C26C C27C C28C -0.6(9) . . . .
C25C C26C C27C C39C -143.2(6) . . . .
C25C C30C C31C C23C -0.4(7) . . . .
C25C C30C C31C C32C -143.0(6) . . . .
C26C C17C C18C C13C 138.6(6) . . . .
C26C C17C C18C C19C 0.1(9) . . . .
C26C C25C C30C C29C -0.1(9) . . . .
C26C C25C C30C C31C 143.1(6) . . . .
C26C C27C C28C C29C 0.4(9) . . . .
C26C C27C C28C C36C -138.1(7) . . . .
C26C C27C C39C C16C 0.2(7) . . . .
C26C C27C C39C C38C 142.0(6) . . . .
C27C C28C C29C C30C -0.1(10) . . . .
C27C C28C C29C C34C -142.8(6) . . . .
C27C C28C C36C C35C 142.5(6) . . . .
C27C C28C C36C C37C 0.9(10) . . . .
C28C C27C C39C C16C -142.4(6) . . . .
C28C C27C C39C C38C -0.6(10) . . . .
C28C C29C C30C C25C -0.1(10) . . . .
C28C C29C C30C C31C -138.3(6) . . . .
C28C C29C C34C C33C 144.4(6) . . . .
C28C C29C C34C C35C -0.1(7) . . . .
C28C C36C C37C C38C -1.3(10) . . . .
C28C C36C C37C C47C 138.8(7) . . . .
C29C C28C C36C C35C 0.5(7) . . . .
C29C C28C C36C C37C -141.1(6) . . . .
C29C C30C C31C C23C 142.7(6) . . . .
C29C C30C C31C C32C 0.2(10) . . . .
C29C C34C C35C C36C 0.4(8) . . . .
C29C C34C C35C C48C 142.9(6) . . . .
C30C C25C C26C C17C -138.5(6) . . . .
C30C C25C C26C C27C 0.4(9) . . . .
C30C C29C C34C C33C 1.3(10) . . . .
C30C C29C C34C C35C -143.2(7) . . . .
C30C C31C C32C C33C -0.2(10) . . . .
C30C C31C C32C C55C 138.2(7) . . . .
C31C C23C C24C C19C -142.4(6) . . . .
C31C C23C C24C C25C -0.4(7) . . . .
C31C C32C C33C C34C 0.8(10) . . . .
C31C C32C C33C C54C 143.0(6) . . . .
C31C C32C C55C C53C -142.4(7) . . . .
C31C C32C C55C C56C -0.3(10) . . . .
C32C C33C C34C C29C -1.3(10) . . . .
C32C C33C C34C C35C 138.3(7) . . . .
C32C C33C C54C C49C -143.9(7) . . . .
C32C C33C C54C C53C -0.2(7) . . . .
C32C C55C C56C C22C 0.5(10) . . . .
C32C C55C C56C C57C -137.4(7) . . . .
C33C C32C C55C C53C -0.3(7) . . . .
C33C C32C C55C C56C 141.7(7) . . . .
C33C C34C C35C C36C -142.9(7) . . . .
C33C C34C C35C C48C -0.4(10) . . . .
C34C C29C C30C C25C 137.5(6) . . . .
C34C C29C C30C C31C -0.7(10) . . . .
C34C C33C C54C C49C -0.8(10) . . . .
C34C C33C C54C C53C 142.9(6) . . . .
C34C C35C C36C C28C -0.6(7) . . . .
C34C C35C C36C C37C 140.4(7) . . . .
C34C C35C C48C C46C -138.4(7) . . . .
C34C C35C C48C C49C 1.5(10) . . . .
C35C C36C C37C C38C -137.5(7) . . . .
C35C C36C C37C C47C 2.7(11) . . . .
C35C C48C C49C C50C -142.6(7) . . . .
C35C C48C C49C C54C -2.2(10) . . . .
C36C C28C C29C C30C 142.5(7) . . . .
C36C C28C C29C C34C -0.2(7) . . . .
C36C C35C C48C C46C 0.5(10) . . . .
C36C C35C C48C C49C 140.3(7) . . . .
C36C C37C C38C C39C 0.8(10) . . . .
C36C C37C C38C C40C 144.1(6) . . . .
C36C C37C C47C C42C -143.5(7) . . . .
C36C C37C C47C C46C -1.8(10) . . . .
C37C C38C C39C C16C 136.8(7) . . . .
C37C C38C C39C C27C 0.2(9) . . . .
C37C C38C C40C C41C -141.3(7) . . . .
C37C C38C C40C C42C -0.6(7) . . . .
C38C C37C C47C C42C 1.2(8) . . . .
C38C C37C C47C C46C 142.9(7) . . . .
C38C C40C C41C C8C 137.6(7) . . . .
C38C C40C C41C C15C -1.4(10) . . . .
C38C C40C C42C C43C -142.0(6) . . . .
C38C C40C C42C C47C 1.3(7) . . . .
C39C C16C C17C C18C 143.1(6) . . . .
C39C C16C C17C C26C 0.2(7) . . . .
C39C C27C C28C C29C 138.6(6) . . . .
C39C C27C C28C C36C 0.1(9) . . . .
C39C C38C C40C C41C 1.9(10) . . . .
C39C C38C C40C C42C 142.6(6) . . . .
C40C C38C C39C C16C -1.9(10) . . . .
C40C C38C C39C C27C -138.5(7) . . . .
C40C C42C C43C C7C 0.9(10) . . . .
C40C C42C C43C C44C 139.1(7) . . . .
C40C C42C C47C C37C -1.6(8) . . . .
C40C C42C C47C C46C -142.4(7) . . . .
C41C C8C C9C C10C 141.6(6) . . . .
C41C C8C C9C C14C 0.9(7) . . . .
C41C C15C C16C C17C 137.9(7) . . . .
C41C C15C C16C C39C -0.8(10) . . . .
C41C C40C C42C C43C -1.2(10) . . . .
C41C C40C C42C C47C 142.1(6) . . . .
C42C C40C C41C C8C 1.1(10) . . . .
C42C C40C C41C C15C -137.9(7) . . . .
C42C C43C C44C C1C -142.7(7) . . . .
C42C C43C C44C C45C -0.9(10) . . . .
C43C C7C C8C C9C 139.2(7) . . . .
C43C C7C C8C C41C 0.5(10) . . . .
C43C C42C C47C C37C 141.7(7) . . . .
C43C C42C C47C C46C 0.9(10) . . . .
C43C C44C C45C C46C 0.4(10) . . . .
C43C C44C C45C C50C -137.5(7) . . . .
C44C C1C C2C C3C -137.6(7) . . . .
C44C C1C C2C C51C 1.2(10) . . . .
C44C C1C C6C C5C 142.5(6) . . . .
C44C C1C C6C C7C 0.3(7) . . . .
C44C C45C C46C C47C 0.7(10) . . . .
C44C C45C C46C C48C -142.7(6) . . . .
C44C C45C C50C C49C 143.0(6) . . . .
C44C C45C C50C C51C 0.6(9) . . . .
C45C C46C C47C C37C -138.2(7) . . . .
C45C C46C C47C C42C -1.3(10) . . . .
C45C C46C C48C C35C 143.0(7) . . . .
C45C C46C C48C C49C -0.6(8) . . . .
C45C C50C C51C C2C -0.6(9) . . . .
C45C C50C C51C C52C 137.5(7) . . . .
C46C C45C C50C C49C 0.8(8) . . . .
C46C C45C C50C C51C -141.6(6) . . . .
C46C C48C C49C C50C 1.1(8) . . . .
C46C C48C C49C C54C 141.4(7) . . . .
C47C C37C C38C C39C -143.7(7) . . . .
C47C C37C C38C C40C -0.4(8) . . . .
C47C C42C C43C C7C -137.9(7) . . . .
C47C C42C C43C C44C 0.3(10) . . . .
C47C C46C C48C C35C 0.3(11) . . . .
C47C C46C C48C C49C -143.3(7) . . . .
C48C C35C C36C C28C -142.9(7) . . . .
C48C C35C C36C C37C -2.0(11) . . . .
C48C C46C C47C C37C 0.3(10) . . . .
C48C C46C C47C C42C 137.1(7) . . . .
C48C C49C C50C C45C -1.2(8) . . . .
C48C C49C C50C C51C 142.5(6) . . . .
C48C C49C C54C C33C 1.8(10) . . . .
C48C C49C C54C C53C -137.0(7) . . . .
C49C C50C C51C C2C -139.4(6) . . . .
C49C C50C C51C C52C -1.2(10) . . . .
C50C C45C C46C C47C 143.2(7) . . . .
C50C C45C C46C C48C -0.2(7) . . . .
C50C C49C C54C C33C 137.2(7) . . . .
C50C C49C C54C C53C -1.7(10) . . . .
C50C C51C C52C C53C 0.3(10) . . . .
C50C C51C C52C C58C -142.3(7) . . . .
C51C C2C C3C C4C -142.5(6) . . . .
C51C C2C C3C C58C 0.5(7) . . . .
C51C C52C C53C C54C 0.1(10) . . . .
C51C C52C C53C C55C -138.3(7) . . . .
C51C C52C C58C C3C 0.4(7) . . . .
C51C C52C C58C C57C 142.6(6) . . . .
C52C C53C C54C C33C -142.8(6) . . . .
C52C C53C C54C C49C 0.7(10) . . . .
C52C C53C C55C C32C 142.9(6) . . . .
C52C C53C C55C C56C 0.1(10) . . . .
C53C C52C C58C C3C -141.7(6) . . . .
C53C C52C C58C C57C 0.5(10) . . . .
C53C C55C C56C C22C 138.2(7) . . . .
C53C C55C C56C C57C 0.3(10) . . . .
C54C C33C C34C C29C -139.5(7) . . . .
C54C C33C C34C C35C 0.0(10) . . . .
C54C C49C C50C C45C -141.8(7) . . . .
C54C C49C C50C C51C 2.0(10) . . . .
C54C C53C C55C C32C 0.2(7) . . . .
C54C C53C C55C C56C -142.5(6) . . . .
C55C C32C C33C C34C -141.9(6) . . . .
C55C C32C C33C C54C 0.3(7) . . . .
C55C C53C C54C C33C 0.0(7) . . . .
C55C C53C C54C C49C 143.5(6) . . . .
C55C C56C C57C C58C -0.3(10) . . . .
C55C C56C C57C C60C 142.8(6) . . . .
C56C C22C C23C C24C -138.7(7) . . . .
C56C C22C C23C C31C -0.3(10) . . . .
C56C C57C C58C C3C 138.0(7) . . . .
C56C C57C C58C C52C -0.1(10) . . . .
C56C C57C C60C C21C -0.3(8) . . . .
C56C C57C C60C C59C -142.3(7) . . . .
C58C C3C C4C C5C -138.8(6) . . . .
C58C C3C C4C C59C 0.0(10) . . . .
C58C C52C C53C C54C 137.8(7) . . . .
C58C C52C C53C C55C -0.5(10) . . . .
C58C C57C C60C C21C 142.8(6) . . . .
C58C C57C C60C C59C 0.8(10) . . . .
C59C C4C C5C C6C -143.4(6) . . . .
C59C C4C C5C C10C 1.0(7) . . . .
C59C C11C C12C C13C -137.9(7) . . . .
C59C C11C C12C C20C -0.7(10) . . . .
C60C C21C C22C C23C -142.5(6) . . . .
C60C C21C C22C C56C 0.1(8) . . . .
C60C C57C C58C C3C -1.0(10) . . . .
C60C C57C C58C C52C -139.2(7) . . . .
Se1A P1A C1A C2A -93.7(5) . . . .
Se1A P1A C1A C6A 96.0(5) . . . .
Se1A P1A C7A C8A 94.1(5) . . . .
Se1A P1A C7A C12A -94.5(5) . . . .
Se1A P1A C13A C14A -94.0(5) . . . .
Se1A P1A C13A C18A 94.0(5) . . . .
P1A C1A C2A O3A -4.3(8) . . . .
P1A C1A C2A C3A 176.8(5) . . . .
P1A C1A C6A O2A 2.7(7) . . . .
P1A C1A C6A C5A -178.6(5) . . . .
P1A C7A C8A O1A 3.8(8) . . . .
P1A C7A C8A C9A -177.3(5) . . . .
P1A C7A C12A O2A -4.0(8) . . . .
P1A C7A C12A C11A 177.4(5) . . . .
P1A C13A C14A O1A -6.1(8) . . . .
P1A C13A C14A C15A 176.7(5) . . . .
P1A C13A C18A O3A 2.9(8) . . . .
P1A C13A C18A C17A -177.8(5) . . . .
O1A C8A C9A C10A 175.5(6) . . . .
O1A C14A C15A C16A -173.4(6) . . . .
C1A P1A C7A C8A -135.3(5) . . . .
C1A P1A C7A C12A 36.0(5) . . . .
C1A P1A C13A C14A 136.0(5) . . . .
C1A P1A C13A C18A -36.0(5) . . . .
C1A C2A O3A C18A -39.0(8) . . . .
C1A C2A C3A C4A 5.3(9) . . . .
C2A C1A C6A O2A -167.5(5) . . . .
C2A C1A C6A C5A 11.3(8) . . . .
C2A O3A C18A C13A 40.0(8) . . . .
C2A O3A C18A C17A -139.3(6) . . . .
C2A C3A C4A C5A 3.8(10) . . . .
O3A C2A C3A C4A -173.6(6) . . . .
C3A C2A O3A C18A 139.8(6) . . . .
C3A C4A C5A C6A -5.5(10) . . . .
C4A C5A C6A C1A -2.2(9) . . . .
C4A C5A C6A O2A 176.6(6) . . . .
C6A C1A C2A O3A 166.0(5) . . . .
C6A C1A C2A C3A -12.9(8) . . . .
C6A O2A C12A C7A -39.3(8) . . . .
C6A O2A C12A C11A 139.3(6) . . . .
C7A P1A C1A C2A 134.7(5) . . . .
C7A P1A C1A C6A -35.7(5) . . . .
C7A P1A C13A C14A 37.4(6) . . . .
C7A P1A C13A C18A -134.6(5) . . . .
C7A C8A C9A C10A -3.4(9) . . . .
C8A O1A C14A C13A -37.6(8) . . . .
C8A O1A C14A C15A 139.6(6) . . . .
C8A C7A C12A O2A 167.3(5) . . . .
C8A C7A C12A C11A -11.2(9) . . . .
C8A C9A C10A C11A -5.0(10) . . . .
C9A C10A C11A C12A 5.3(9) . . . .
C10A C11A C12A O2A -175.7(5) . . . .
C10A C11A C12A C7A 2.9(9) . . . .
C12A O2A C6A C1A 40.0(8) . . . .
C12A O2A C6A C5A -138.8(6) . . . .
C12A C7A C8A O1A -167.4(5) . . . .
C12A C7A C8A C9A 11.4(9) . . . .
C13A P1A C1A C2A 36.6(5) . . . .
C13A P1A C1A C6A -133.8(5) . . . .
C13A P1A C7A C8A -36.4(6) . . . .
C13A P1A C7A C12A 135.0(5) . . . .
C13A C14A C15A C16A 3.9(9) . . . .
C14A O1A C8A C7A 38.4(8) . . . .
C14A O1A C8A C9A -140.4(6) . . . .
C14A C13A C18A O3A -168.9(6) . . . .
C14A C13A C18A C17A 10.4(9) . . . .
C14A C15A C16A C17A 4.8(10) . . . .
C15A C16A C17A C18A -6.1(10) . . . .
C16A C17A C18A O3A 177.8(6) . . . .
C16A C17A C18A C13A -1.5(9) . . . .
C18A C13A C14A O1A 165.7(6) . . . .
C18A C13A C14A C15A -11.5(9) . . . .

_cod_database_fobs_code 4517247
