#------------------------------------------------------------------------------
#$Date: 2025-03-04 21:08:27 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298108 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/38/1573809.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_1573809
loop_
_publ_author_name
'Dadgaryeganeh, Reza'
'LeBlanc, Jesse'
'Pradhan, Ekadashi'
'Miao, Dandan'
'Hussein, Amaar'
'Hunter, Howard N.'
'Zeng, Tao'
'Romero-Nieto, Carlos'
'Baumgartner, Thomas'
_publ_section_title
;
 From flat to twisted - multifunctional phosphacyclic nanocarbons based on
 Vat Orange 3.
;
_journal_issue                   8
_journal_name_full               'Chemical science'
_journal_page_first              3680
_journal_page_last               3692
_journal_paper_doi               10.1039/d4sc07106a
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C35 H37 O2 P'
_chemical_formula_sum            'C35 H37 O2 P'
_chemical_formula_weight         520.61
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-06-24
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-07-12 deposited with the CCDC.	2025-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.8221(6)
_cell_length_b                   34.2599(11)
_cell_length_c                   8.6524(3)
_cell_measurement_reflns_used    9871
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.38
_cell_volume                     5579.4(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1501
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            148258
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.615
_diffrn_reflns_theta_min         2.086
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6674
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1188 before and 0.0727 after correction.
The Ratio of minimum to maximum transmission is 0.8951.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_description       plate
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.260
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         6459
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.260
_refine_ls_R_factor_all          0.1379
_refine_ls_R_factor_gt           0.1185
_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)+(0.0356P)²+19.1551P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2102
_refine_ls_wR_factor_ref         0.2181
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5497
_reflns_number_total             6459
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc07106a2.cif
_cod_data_source_block           5_6_0m_ortho_77_a
_cod_depositor_comments
'Adding full bibliography for 1573806--1573810.cif.'
_cod_database_code               1573809
_shelx_shelxl_version_number     2018/3
_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_max   0.997
_shelx_estimated_absorpt_t_min   0.975
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30),
 C31(H31), C32(H32), C33(H33), C34(H34), C35(H35)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y+1/2, z'
'-x, -y, -z'
'-x-1/2, y, z-1/2'
'x, -y-1/2, z-1/2'
'x-1/2, 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
P1 P 0.65424(5) 0.63958(3) 0.72400(12) 0.0218(2) Uani 1 1 d . . . . .
O1 O 0.64270(14) 0.49854(8) 0.1765(3) 0.0221(6) Uani 1 1 d . . . . .
O2 O 0.73055(15) 0.64668(9) 0.7524(3) 0.0335(7) Uani 1 1 d . . . . .
C1 C 0.6601(5) 0.28787(19) -1.2646(7) 0.080(2) Uani 1 1 d . . . . .
H1A H 0.638727 0.264389 -1.309597 0.121 Uiso 1 1 calc R U . . .
H1B H 0.711758 0.284658 -1.259307 0.121 Uiso 1 1 calc R U . . .
H1C H 0.648658 0.310515 -1.329201 0.121 Uiso 1 1 calc R U . . .
C2 C 0.6312(4) 0.29407(17) -1.1051(7) 0.0615(17) Uani 1 1 d . . . . .
H2A H 0.639540 0.270206 -1.043255 0.074 Uiso 1 1 calc R U . . .
H2B H 0.579175 0.298069 -1.112026 0.074 Uiso 1 1 calc R U . . .
C3 C 0.6639(3) 0.32853(14) -1.0222(5) 0.0371(11) Uani 1 1 d . . . . .
H3A H 0.654617 0.352423 -1.083251 0.044 Uiso 1 1 calc R U . . .
H3B H 0.715995 0.324773 -1.017761 0.044 Uiso 1 1 calc R U . . .
C4 C 0.6365(3) 0.33473(14) -0.8596(5) 0.0374(11) Uani 1 1 d . . . . .
H4A H 0.646091 0.310987 -0.797818 0.045 Uiso 1 1 calc R U . . .
H4B H 0.584355 0.338439 -0.863475 0.045 Uiso 1 1 calc R U . . .
C5 C 0.6698(2) 0.36962(13) -0.7793(5) 0.0328(10) Uani 1 1 d . . . . .
H5A H 0.660542 0.393247 -0.841961 0.039 Uiso 1 1 calc R U . . .
H5B H 0.721932 0.365768 -0.775440 0.039 Uiso 1 1 calc R U . . .
C6 C 0.6430(2) 0.37670(13) -0.6161(5) 0.0338(10) Uani 1 1 d . . . . .
H6A H 0.590852 0.380497 -0.619474 0.041 Uiso 1 1 calc R U . . .
H6B H 0.652586 0.353211 -0.552816 0.041 Uiso 1 1 calc R U . . .
C7 C 0.6766(2) 0.41165(13) -0.5390(5) 0.0309(10) Uani 1 1 d . . . . .
H7A H 0.671803 0.434457 -0.608451 0.037 Uiso 1 1 calc R U . . .
H7B H 0.727912 0.406473 -0.525251 0.037 Uiso 1 1 calc R U . . .
C8 C 0.6448(2) 0.42200(13) -0.3830(5) 0.0306(10) Uani 1 1 d . . . . .
H8A H 0.593019 0.426051 -0.395551 0.037 Uiso 1 1 calc R U . . .
H8B H 0.651576 0.399706 -0.311696 0.037 Uiso 1 1 calc R U . . .
C9 C 0.6768(2) 0.45817(13) -0.3107(5) 0.0281(9) Uani 1 1 d . . . . .
H9A H 0.672507 0.480150 -0.384399 0.034 Uiso 1 1 calc R U . . .
H9B H 0.728059 0.453564 -0.292356 0.034 Uiso 1 1 calc R U . . .
C10 C 0.6418(2) 0.46970(12) -0.1585(5) 0.0284(9) Uani 1 1 d . . . . .
H10A H 0.590020 0.472522 -0.175174 0.034 Uiso 1 1 calc R U . . .
H10B H 0.649081 0.448499 -0.082352 0.034 Uiso 1 1 calc R U . . .
C11 C 0.6708(2) 0.50764(12) -0.0919(5) 0.0278(9) Uani 1 1 d . . . . .
H11A H 0.720571 0.503360 -0.058875 0.033 Uiso 1 1 calc R U . . .
H11B H 0.671217 0.527676 -0.174345 0.033 Uiso 1 1 calc R U . . .
C12 C 0.6291(2) 0.52294(12) 0.0430(5) 0.0275(9) Uani 1 1 d . . . . .
H12A H 0.643288 0.550179 0.065460 0.033 Uiso 1 1 calc R U . . .
H12B H 0.577722 0.522698 0.018344 0.033 Uiso 1 1 calc R U . . .
C13 C 0.5967(2) 0.50475(11) 0.2976(4) 0.0203(8) Uani 1 1 d . . . . .
C14 C 0.4595(2) 0.52084(10) 0.6807(4) 0.0195(8) Uani 1 1 d . . . . .
C15 C 0.50594(19) 0.51545(10) 0.5522(4) 0.0178(8) Uani 1 1 d . . . . .
C16 C 0.5637(2) 0.54160(10) 0.5314(4) 0.0189(8) Uani 1 1 d . . . . .
C17 C 0.61029(19) 0.53605(10) 0.4014(5) 0.0194(8) Uani 1 1 d . . . . .
C18 C 0.5769(2) 0.57268(10) 0.6388(4) 0.0196(8) Uani 1 1 d . . . . .
C19 C 0.5305(2) 0.57651(10) 0.7746(5) 0.0203(8) Uani 1 1 d . . . . .
C20 C 0.5467(2) 0.60430(11) 0.9023(5) 0.0242(9) Uani 1 1 d . . . . .
C21 C 0.6022(2) 0.63181(11) 0.8946(5) 0.0244(9) Uani 1 1 d . . . . .
C22 C 0.6345(2) 0.59757(11) 0.6083(5) 0.0227(8) Uani 1 1 d . . . . .
C23 C 0.6789(2) 0.59186(12) 0.4812(5) 0.0254(9) Uani 1 1 d . . . . .
H23 H 0.717442 0.609263 0.464344 0.030 Uiso 1 1 calc R U . . .
C24 C 0.6681(2) 0.56166(11) 0.3804(5) 0.0232(8) Uani 1 1 d . . . . .
H24 H 0.699600 0.557956 0.295927 0.028 Uiso 1 1 calc R U . . .
C25 C 0.6146(2) 0.68006(11) 0.6194(5) 0.0231(8) Uani 1 1 d . . . . .
C26 C 0.5423(2) 0.68415(13) 0.6044(6) 0.0341(10) Uani 1 1 d . . . . .
H26 H 0.511400 0.665985 0.653082 0.041 Uiso 1 1 calc R U . . .
C27 C 0.5142(3) 0.71470(16) 0.5186(7) 0.0548(15) Uani 1 1 d . . . . .
H27 H 0.464185 0.717733 0.509189 0.066 Uiso 1 1 calc R U . . .
C28 C 0.5598(4) 0.74068(15) 0.4470(7) 0.0594(17) Uani 1 1 d . . . . .
H28 H 0.540835 0.761589 0.387851 0.071 Uiso 1 1 calc R U . . .
C29 C 0.6312(3) 0.73669(15) 0.4602(7) 0.0535(15) Uani 1 1 d . . . . .
H29 H 0.661827 0.754564 0.409250 0.064 Uiso 1 1 calc R U . . .
C30 C 0.6596(3) 0.70669(14) 0.5475(6) 0.0422(12) Uani 1 1 d . . . . .
H30 H 0.709584 0.704290 0.558450 0.051 Uiso 1 1 calc R U . . .
C31 C 0.6210(3) 0.65422(13) 1.0238(5) 0.0343(10) Uani 1 1 d . . . . .
H31 H 0.659306 0.672179 1.016372 0.041 Uiso 1 1 calc R U . . .
C32 C 0.5848(3) 0.65062(14) 1.1611(5) 0.0383(11) Uani 1 1 d . . . . .
H32 H 0.598721 0.665389 1.248972 0.046 Uiso 1 1 calc R U . . .
C33 C 0.5280(3) 0.62524(14) 1.1696(6) 0.0385(11) Uani 1 1 d . . . . .
H33 H 0.501172 0.623369 1.262352 0.046 Uiso 1 1 calc R U . . .
C34 C 0.5099(2) 0.60247(12) 1.0432(5) 0.0312(10) Uani 1 1 d . . . . .
H34 H 0.471007 0.584932 1.052200 0.037 Uiso 1 1 calc R U . . .
C35 C 0.4740(2) 0.55172(11) 0.7874(5) 0.0221(8) Uani 1 1 d . . . . .
H35 H 0.442437 0.555200 0.872020 0.027 Uiso 1 1 calc R U . . .
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'
P P 0.1023 0.0942 '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
O2 P1 C21 114.77(19) . . ?
O2 P1 C22 115.24(19) . . ?
O2 P1 C25 110.88(18) . . ?
C21 P1 C22 103.16(19) . . ?
C21 P1 C25 107.45(19) . . ?
C22 P1 C25 104.46(18) . . ?
C13 O1 C12 114.0(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 H2A 108.9 . . ?
C1 C2 H2B 108.9 . . ?
C1 C2 C3 113.6(5) . . ?
H2A C2 H2B 107.7 . . ?
C3 C2 H2A 108.9 . . ?
C3 C2 H2B 108.9 . . ?
C2 C3 H3A 108.7 . . ?
C2 C3 H3B 108.7 . . ?
C2 C3 C4 114.3(4) . . ?
H3A C3 H3B 107.6 . . ?
C4 C3 H3A 108.7 . . ?
C4 C3 H3B 108.7 . . ?
C3 C4 H4A 108.9 . . ?
C3 C4 H4B 108.9 . . ?
C3 C4 C5 113.3(4) . . ?
H4A C4 H4B 107.7 . . ?
C5 C4 H4A 108.9 . . ?
C5 C4 H4B 108.9 . . ?
C4 C5 H5A 108.7 . . ?
C4 C5 H5B 108.7 . . ?
C4 C5 C6 114.4(4) . . ?
H5A C5 H5B 107.6 . . ?
C6 C5 H5A 108.7 . . ?
C6 C5 H5B 108.7 . . ?
C5 C6 H6A 108.9 . . ?
C5 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
C7 C6 C5 113.5(4) . . ?
C7 C6 H6A 108.9 . . ?
C7 C6 H6B 108.9 . . ?
C6 C7 H7A 108.7 . . ?
C6 C7 H7B 108.7 . . ?
C6 C7 C8 114.4(4) . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
C7 C8 H8A 108.8 . . ?
C7 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 C7 113.7(4) . . ?
C9 C8 H8A 108.8 . . ?
C9 C8 H8B 108.8 . . ?
C8 C9 H9A 108.9 . . ?
C8 C9 H9B 108.9 . . ?
C8 C9 C10 113.4(3) . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
C9 C10 H10A 109.0 . . ?
C9 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C11 C10 C9 113.1(3) . . ?
C11 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
C10 C11 H11A 108.8 . . ?
C10 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 C10 113.8(3) . . ?
C12 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
O1 C12 C11 109.0(3) . . ?
O1 C12 H12A 109.9 . . ?
O1 C12 H12B 109.9 . . ?
C11 C12 H12A 109.9 . . ?
C11 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
O1 C13 C14 119.0(3) . 5_666 ?
O1 C13 C17 118.9(3) . . ?
C14 C13 C17 121.9(3) 5_666 . ?
C13 C14 C15 119.4(4) 5_666 . ?
C13 C14 C35 121.7(4) 5_666 . ?
C15 C14 C35 118.8(3) . . ?
C15 C15 C14 120.0(4) 5_666 . ?
C15 C15 C16 120.9(4) 5_666 . ?
C16 C15 C14 119.1(3) . . ?
C15 C16 C17 118.8(3) . . ?
C15 C16 C18 121.2(3) . . ?
C18 C16 C17 119.9(3) . . ?
C13 C17 C16 118.9(3) . . ?
C24 C17 C13 121.8(3) . . ?
C24 C17 C16 119.3(4) . . ?
C16 C18 C19 118.8(3) . . ?
C22 C18 C16 117.6(3) . . ?
C22 C18 C19 123.7(4) . . ?
C18 C19 C20 121.9(3) . . ?
C35 C19 C18 118.2(4) . . ?
C35 C19 C20 119.8(4) . . ?
C21 C20 C19 122.9(4) . . ?
C34 C20 C19 121.0(4) . . ?
C34 C20 C21 116.0(4) . . ?
C20 C21 P1 123.0(3) . . ?
C31 C21 P1 116.0(3) . . ?
C31 C21 C20 121.0(4) . . ?
C18 C22 P1 122.9(3) . . ?
C23 C22 P1 115.4(3) . . ?
C23 C22 C18 121.7(4) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.3(4) . . ?
C24 C23 H23 119.4 . . ?
C17 C24 H24 119.9 . . ?
C23 C24 C17 120.2(4) . . ?
C23 C24 H24 119.9 . . ?
C26 C25 P1 122.1(3) . . ?
C26 C25 C30 119.6(4) . . ?
C30 C25 P1 118.3(3) . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.3(5) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 120.4 . . ?
C28 C27 C26 119.2(5) . . ?
C28 C27 H27 120.4 . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.8(5) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.3(5) . . ?
C30 C29 H29 119.9 . . ?
C25 C30 H30 120.1 . . ?
C29 C30 C25 119.8(5) . . ?
C29 C30 H30 120.1 . . ?
C21 C31 H31 119.5 . . ?
C32 C31 C21 121.0(4) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 H32 120.5 . . ?
C31 C32 C33 119.1(4) . . ?
C33 C32 H32 120.5 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.2(4) . . ?
C34 C33 H33 119.9 . . ?
C20 C34 H34 118.7 . . ?
C33 C34 C20 122.6(4) . . ?
C33 C34 H34 118.7 . . ?
C14 C35 H35 118.1 . . ?
C19 C35 C14 123.8(4) . . ?
C19 C35 H35 118.1 . . ?
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
P1 O2 1.477(3) . ?
P1 C21 1.791(4) . ?
P1 C22 1.792(4) . ?
P1 C25 1.816(4) . ?
O1 C12 1.448(4) . ?
O1 C13 1.377(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.498(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.513(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.513(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.518(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.519(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.510(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.518(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.514(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.525(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.523(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.502(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.386(5) 5_666 ?
C13 C17 1.422(5) . ?
C14 C15 1.426(5) . ?
C14 C35 1.430(6) . ?
C15 C15 1.410(7) 5_666 ?
C15 C16 1.421(5) . ?
C16 C17 1.438(5) . ?
C16 C18 1.435(5) . ?
C17 C24 1.409(5) . ?
C18 C19 1.470(5) . ?
C18 C22 1.404(5) . ?
C19 C20 1.490(6) . ?
C19 C35 1.367(5) . ?
C20 C21 1.409(6) . ?
C20 C34 1.403(6) . ?
C21 C31 1.401(6) . ?
C22 C23 1.395(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.368(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.375(6) . ?
C25 C30 1.390(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.388(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.383(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.355(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(7) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.375(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.381(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.386(6) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
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
P1 C21 C31 C32 -179.9(4) . . . . ?
P1 C22 C23 C24 -177.7(3) . . . . ?
P1 C25 C26 C27 -177.6(4) . . . . ?
P1 C25 C30 C29 176.6(4) . . . . ?
O1 C13 C17 C16 -177.6(3) . . . . ?
O1 C13 C17 C24 2.3(5) . . . . ?
O2 P1 C21 C20 -141.4(3) . . . . ?
O2 P1 C21 C31 37.1(4) . . . . ?
O2 P1 C22 C18 140.7(3) . . . . ?
O2 P1 C22 C23 -41.6(4) . . . . ?
O2 P1 C25 C26 -167.4(4) . . . . ?
O2 P1 C25 C30 15.2(4) . . . . ?
C1 C2 C3 C4 -178.7(5) . . . . ?
C2 C3 C4 C5 -179.7(5) . . . . ?
C3 C4 C5 C6 179.6(4) . . . . ?
C4 C5 C6 C7 -179.7(4) . . . . ?
C5 C6 C7 C8 173.6(4) . . . . ?
C6 C7 C8 C9 -177.4(4) . . . . ?
C7 C8 C9 C10 176.7(3) . . . . ?
C8 C9 C10 C11 -176.1(3) . . . . ?
C9 C10 C11 C12 170.4(3) . . . . ?
C10 C11 C12 O1 72.5(4) . . . . ?
C12 O1 C13 C14 100.1(4) . . . 5_666 ?
C12 O1 C13 C17 -83.1(4) . . . . ?
C13 O1 C12 C11 -167.4(3) . . . . ?
C13 C14 C15 C15 0.7(6) 5_666 . . 5_666 ?
C13 C14 C15 C16 -179.5(3) 5_666 . . . ?
C13 C14 C35 C19 176.9(4) 5_666 . . . ?
C13 C17 C24 C23 178.9(4) . . . . ?
C14 C13 C17 C16 -0.9(5) 5_666 . . . ?
C14 C13 C17 C24 179.0(4) 5_666 . . . ?
C14 C15 C16 C17 -179.9(3) . . . . ?
C14 C15 C16 C18 1.3(5) . . . . ?
C15 C14 C35 C19 -0.6(5) . . . . ?
C15 C15 C16 C17 0.0(6) 5_666 . . . ?
C15 C15 C16 C18 -178.9(4) 5_666 . . . ?
C15 C16 C17 C13 0.4(5) . . . . ?
C15 C16 C17 C24 -179.5(3) . . . . ?
C15 C16 C18 C19 1.7(5) . . . . ?
C15 C16 C18 C22 -179.0(3) . . . . ?
C16 C17 C24 C23 -1.1(6) . . . . ?
C16 C18 C19 C20 171.2(3) . . . . ?
C16 C18 C19 C35 -4.1(5) . . . . ?
C16 C18 C22 P1 175.7(3) . . . . ?
C16 C18 C22 C23 -1.9(5) . . . . ?
C17 C16 C18 C19 -177.1(3) . . . . ?
C17 C16 C18 C22 2.1(5) . . . . ?
C18 C16 C17 C13 179.3(3) . . . . ?
C18 C16 C17 C24 -0.7(5) . . . . ?
C18 C19 C20 C21 7.5(6) . . . . ?
C18 C19 C20 C34 -167.9(4) . . . . ?
C18 C19 C35 C14 3.6(5) . . . . ?
C18 C22 C23 C24 0.1(6) . . . . ?
C19 C18 C22 P1 -5.1(5) . . . . ?
C19 C18 C22 C23 177.3(4) . . . . ?
C19 C20 C21 P1 6.0(5) . . . . ?
C19 C20 C21 C31 -172.4(4) . . . . ?
C19 C20 C34 C33 173.6(4) . . . . ?
C20 C19 C35 C14 -171.8(3) . . . . ?
C20 C21 C31 C32 -1.4(7) . . . . ?
C21 P1 C22 C18 14.8(4) . . . . ?
C21 P1 C22 C23 -167.4(3) . . . . ?
C21 P1 C25 C26 -41.2(4) . . . . ?
C21 P1 C25 C30 141.4(4) . . . . ?
C21 C20 C34 C33 -2.1(6) . . . . ?
C21 C31 C32 C33 -1.8(7) . . . . ?
C22 P1 C21 C20 -15.2(4) . . . . ?
C22 P1 C21 C31 163.2(3) . . . . ?
C22 P1 C25 C26 67.9(4) . . . . ?
C22 P1 C25 C30 -109.5(4) . . . . ?
C22 C18 C19 C20 -8.0(6) . . . . ?
C22 C18 C19 C35 176.7(4) . . . . ?
C22 C23 C24 C17 1.4(6) . . . . ?
C25 P1 C21 C20 94.8(3) . . . . ?
C25 P1 C21 C31 -86.8(4) . . . . ?
C25 P1 C22 C18 -97.4(3) . . . . ?
C25 P1 C22 C23 80.3(3) . . . . ?
C25 C26 C27 C28 0.7(8) . . . . ?
C26 C25 C30 C29 -0.9(7) . . . . ?
C26 C27 C28 C29 -0.2(9) . . . . ?
C27 C28 C29 C30 -0.8(10) . . . . ?
C28 C29 C30 C25 1.4(9) . . . . ?
C30 C25 C26 C27 -0.2(7) . . . . ?
C31 C32 C33 C34 2.9(8) . . . . ?
C32 C33 C34 C20 -0.9(7) . . . . ?
C34 C20 C21 P1 -178.4(3) . . . . ?
C34 C20 C21 C31 3.2(6) . . . . ?
C35 C14 C15 C15 178.2(4) . . . 5_666 ?
C35 C14 C15 C16 -2.0(5) . . . . ?
C35 C19 C20 C21 -177.2(4) . . . . ?
C35 C19 C20 C34 7.4(6) . . . . ?
