#------------------------------------------------------------------------------
#$Date: 2021-09-24 02:14:43 +0300 (Fri, 24 Sep 2021) $
#$Revision: 269279 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/84/7708406.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_7708406
loop_
_publ_author_name
'Gupta, Deepak'
'Singh, Bholey'
'Pani, Balaram'
_publ_section_title
;
 Multiple Phenyl Rings appended Re-based Complexes for Strong Visible
 Light Absorption and DNA Binding
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02216D
_journal_year                    2021
_chemical_formula_sum            'C60 H42 N2 O10 P2 Re2'
_chemical_formula_weight         1385.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2018-11-27 deposited with the CCDC.	2021-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.028(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.6091(4)
_cell_length_b                   15.1518(5)
_cell_length_c                   15.1092(7)
_cell_measurement_reflns_used    23257
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.783
_cell_measurement_theta_min      3.023
_cell_volume                     3103.6(2)
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0830
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_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       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            41305
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         3.005
_exptl_absorpt_coefficient_mu    4.002
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_description       needle
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.220
_exptl_transmission_factor_max   1.00000
_exptl_transmission_factor_min   0.70675
_refine_diff_density_max         2.355
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         6336
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1145
_refine_ls_R_factor_gt           0.0725
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1158P)²+2.9472P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1942
_refine_ls_wR_factor_ref         0.2208
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4117
_reflns_number_total             6336
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02216d2.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7708406
_shelx_shelxl_version_number     2016/4
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.434
_shelx_estimated_absorpt_t_max   0.473
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
RE1 Re -0.29776(3) 0.19418(3) 0.56169(3) 0.0678(2) Uani 1 1 d . . . . .
P1 P -0.3453(2) 0.2185(2) 0.3347(2) 0.0734(9) Uani 1 1 d . . . . .
N1 N -0.3117(5) 0.0535(6) 0.5456(6) 0.063(2) Uani 1 1 d . . . . .
O1 O -0.4504(5) 0.1709(4) 0.5279(6) 0.075(2) Uani 1 1 d . . . . .
O2 O -0.2912(7) 0.1902(5) 0.4196(6) 0.083(2) Uani 1 1 d . . . . .
O3 O -0.3004(12) 0.1916(8) 0.7620(9) 0.141(5) Uani 1 1 d . . . . .
O4 O -0.0727(7) 0.2025(6) 0.5916(9) 0.124(4) Uani 1 1 d . . . . .
O5 O -0.3123(6) 0.3967(6) 0.5782(8) 0.122(4) Uani 1 1 d . . . . .
C1 C -0.3007(12) 0.1901(9) 0.6909(13) 0.096(5) Uani 1 1 d . . . . .
C2 C -0.1562(11) 0.2008(7) 0.5816(11) 0.088(4) Uani 1 1 d . . . . .
C3 C -0.3060(9) 0.3210(10) 0.5712(9) 0.089(4) Uani 1 1 d . . . . .
C4 C -0.4781(7) 0.0899(6) 0.5136(7) 0.059(3) Uani 1 1 d . . . . .
C5 C -0.4003(7) 0.0217(6) 0.5247(7) 0.060(3) Uani 1 1 d . . . . .
C7 C -0.2299(7) -0.0070(7) 0.5552(8) 0.065(3) Uani 1 1 d . . . . .
C8 C -0.1796(10) -0.0218(12) 0.4777(11) 0.116(6) Uani 1 1 d . . . . .
C9 C -0.0979(11) -0.0774(14) 0.4896(16) 0.150(8) Uani 1 1 d . . . . .
H9 H -0.061276 -0.088133 0.441571 0.180 Uiso 1 1 calc R U . . .
C10 C -0.0693(11) -0.1171(12) 0.5695(16) 0.124(6) Uani 1 1 d . . . . .
H10 H -0.013288 -0.152374 0.576298 0.149 Uiso 1 1 calc R U . . .
C11 C -0.1222(16) -0.1039(17) 0.6341(15) 0.188(11) Uani 1 1 d . . . . .
H11 H -0.108147 -0.135905 0.686226 0.225 Uiso 1 1 calc R U . . .
C12 C -0.2016(14) -0.0424(15) 0.6297(13) 0.167(9) Uani 1 1 d . . . . .
H12 H -0.232355 -0.028223 0.680374 0.200 Uiso 1 1 calc R U . . .
C13 C -0.4344(9) 0.1396(9) 0.2941(8) 0.078(3) Uani 1 1 d . . . . .
C14 C -0.4101(12) 0.0537(10) 0.2989(9) 0.096(4) Uani 1 1 d . . . . .
H14 H -0.347611 0.036896 0.322817 0.116 Uiso 1 1 calc R U . . .
C15 C -0.4775(17) -0.0095(12) 0.2683(12) 0.130(6) Uani 1 1 d . . . . .
H15 H -0.461798 -0.069120 0.272939 0.156 Uiso 1 1 calc R U . . .
C16 C -0.5673(18) 0.0167(17) 0.2312(11) 0.143(8) Uani 1 1 d . . . . .
H16 H -0.612631 -0.025550 0.209371 0.171 Uiso 1 1 calc R U . . .
C17 C -0.5923(17) 0.1041(17) 0.2255(14) 0.164(9) Uani 1 1 d . . . . .
H17 H -0.654022 0.120789 0.199587 0.197 Uiso 1 1 calc R U . . .
C18 C -0.5262(14) 0.1672(12) 0.2580(12) 0.123(6) Uani 1 1 d . . . . .
H18 H -0.542657 0.226770 0.255714 0.147 Uiso 1 1 calc R U . . .
C19 C -0.2579(10) 0.2252(8) 0.2535(10) 0.078(3) Uani 1 1 d . . . . .
C20 C -0.2849(14) 0.2263(14) 0.1675(13) 0.137(6) Uani 1 1 d . . . . .
H20 H -0.351410 0.223513 0.147512 0.164 Uiso 1 1 calc R U . . .
C21 C -0.210(2) 0.2321(14) 0.1029(13) 0.153(8) Uani 1 1 d . . . . .
H21 H -0.228486 0.233563 0.042191 0.184 Uiso 1 1 calc R U . . .
C22 C -0.113(2) 0.2351(14) 0.134(2) 0.162(11) Uani 1 1 d . . . . .
H22 H -0.064435 0.238374 0.094962 0.194 Uiso 1 1 calc R U . . .
C23 C -0.0903(16) 0.2333(13) 0.2182(18) 0.156(10) Uani 1 1 d . . . . .
H23 H -0.023876 0.234784 0.238890 0.187 Uiso 1 1 calc R U . . .
C24 C -0.1593(13) 0.2293(9) 0.2792(12) 0.110(5) Uani 1 1 d . . . . .
H24 H -0.138322 0.229429 0.339417 0.132 Uiso 1 1 calc R U . . .
C25 C -0.4033(10) 0.3245(8) 0.3371(9) 0.083(4) Uani 1 1 d . . . . .
C26 C -0.3590(13) 0.3962(10) 0.3025(12) 0.128(6) Uani 1 1 d . . . . .
H26 H -0.300595 0.389373 0.275442 0.154 Uiso 1 1 calc R U . . .
C27 C -0.4026(18) 0.4813(12) 0.3080(16) 0.173(9) Uani 1 1 d . . . . .
H27 H -0.377693 0.529114 0.278481 0.208 Uiso 1 1 calc R U . . .
C28 C -0.481(2) 0.4919(15) 0.357(3) 0.29(2) Uani 1 1 d . . . . .
H28 H -0.507236 0.548139 0.363332 0.342 Uiso 1 1 calc R U . . .
C29 C -0.5232(14) 0.4225(12) 0.3967(15) 0.151(8) Uani 1 1 d . . . . .
H29 H -0.576493 0.430517 0.430423 0.181 Uiso 1 1 calc R U . . .
C30 C -0.4823(11) 0.3361(10) 0.3848(12) 0.116(6) Uani 1 1 d . . . . .
H30 H -0.510417 0.287459 0.410242 0.139 Uiso 1 1 calc R U . . .
C6 C -0.5736(7) 0.0681(6) 0.4894(7) 0.059(3) Uani 1 1 d . . . . .
H6 H -0.621551 0.111871 0.482223 0.071 Uiso 1 1 calc R U . . .
H8 H -0.209(7) -0.006(7) 0.419(7) 0.071 Uiso 1 1 d . 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'
N N 0.0061 0.0033 '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'
Re Re -1.0185 7.2310 '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
C2 RE1 C3 90.0(5) . . ?
C2 RE1 C1 87.3(7) . . ?
C3 RE1 C1 87.2(6) . . ?
C2 RE1 O1 171.7(4) . . ?
C3 RE1 O1 97.0(4) . . ?
C1 RE1 O1 97.5(5) . . ?
C2 RE1 N1 98.4(4) . . ?
C3 RE1 N1 171.5(4) . . ?
C1 RE1 N1 94.1(5) . . ?
O1 RE1 N1 74.6(3) . . ?
C2 RE1 O2 91.6(5) . . ?
C3 RE1 O2 96.3(5) . . ?
C1 RE1 O2 176.4(5) . . ?
O1 RE1 O2 83.2(3) . . ?
N1 RE1 O2 82.6(3) . . ?
O2 P1 C13 112.1(6) . . ?
O2 P1 C19 107.5(6) . . ?
C13 P1 C19 106.1(6) . . ?
O2 P1 C25 115.3(6) . . ?
C13 P1 C25 108.8(7) . . ?
C19 P1 C25 106.5(6) . . ?
C5 N1 C7 118.5(9) . . ?
C5 N1 RE1 117.4(6) . . ?
C7 N1 RE1 124.1(6) . . ?
C4 O1 RE1 117.5(6) . . ?
P1 O2 RE1 142.2(5) . . ?
O3 C1 RE1 176.7(14) . . ?
O4 C2 RE1 177.9(11) . . ?
O5 C3 RE1 178.6(13) . . ?
O1 C4 C6 122.2(8) . . ?
O1 C4 C5 116.6(9) . . ?
C6 C4 C5 121.3(9) . . ?
N1 C5 C6 126.9(9) . 3_456 ?
N1 C5 C4 113.9(9) . . ?
C6 C5 C4 119.1(9) 3_456 . ?
C12 C7 C8 122.0(13) . . ?
C12 C7 N1 121.8(12) . . ?
C8 C7 N1 116.1(11) . . ?
C9 C8 C7 115.1(16) . . ?
C9 C8 H8 122(7) . . ?
C7 C8 H8 122(6) . . ?
C10 C9 C8 122.6(17) . . ?
C10 C9 H9 118.7 . . ?
C8 C9 H9 118.7 . . ?
C11 C10 C9 117.9(15) . . ?
C11 C10 H10 121.0 . . ?
C9 C10 H10 121.0 . . ?
C10 C11 C12 122.8(18) . . ?
C10 C11 H11 118.6 . . ?
C12 C11 H11 118.6 . . ?
C7 C12 C11 119.1(17) . . ?
C7 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C14 C13 C18 121.6(14) . . ?
C14 C13 P1 118.4(11) . . ?
C18 C13 P1 120.0(11) . . ?
C13 C14 C15 120.1(16) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 118.9(18) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C15 C16 C17 121.3(18) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.4 . . ?
C16 C17 C18 120(2) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C13 118.1(19) . . ?
C17 C18 H18 120.9 . . ?
C13 C18 H18 120.9 . . ?
C20 C19 C24 117.4(15) . . ?
C20 C19 P1 122.3(12) . . ?
C24 C19 P1 120.3(13) . . ?
C19 C20 C21 120.3(19) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 118(2) . . ?
C22 C21 H21 120.8 . . ?
C20 C21 H21 120.8 . . ?
C23 C22 C21 119(2) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C22 C23 C24 123(2) . . ?
C22 C23 H23 118.6 . . ?
C24 C23 H23 118.6 . . ?
C19 C24 C23 121.7(19) . . ?
C19 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C30 C25 C26 119.8(13) . . ?
C30 C25 P1 119.8(11) . . ?
C26 C25 P1 119.6(11) . . ?
C25 C26 C27 119.7(16) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C28 C27 C26 119.3(18) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.4 . . ?
C29 C28 C27 121.8(19) . . ?
C29 C28 H28 119.1 . . ?
C27 C28 H28 119.1 . . ?
C28 C29 C30 117.8(17) . . ?
C28 C29 H29 121.1 . . ?
C30 C29 H29 121.1 . . ?
C25 C30 C29 121.2(15) . . ?
C25 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C4 C6 C5 119.6(9) . 3_456 ?
C4 C6 H6 120.2 . . ?
C5 C6 H6 120.2 3_456 . ?
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
RE1 C2 1.926(15) . ?
RE1 C3 1.931(15) . ?
RE1 C1 1.96(2) . ?
RE1 O1 2.124(7) . ?
RE1 N1 2.152(9) . ?
RE1 O2 2.157(9) . ?
P1 O2 1.485(10) . ?
P1 C13 1.774(13) . ?
P1 C19 1.785(13) . ?
P1 C25 1.791(12) . ?
N1 C5 1.311(11) . ?
N1 C7 1.439(12) . ?
O1 C4 1.296(11) . ?
O3 C1 1.074(19) . ?
O4 C2 1.133(16) . ?
O5 C3 1.156(16) . ?
C4 C6 1.360(13) . ?
C4 C5 1.478(12) . ?
C5 C6 1.419(13) 3_456 ?
C7 C12 1.275(19) . ?
C7 C8 1.425(18) . ?
C8 C9 1.39(2) . ?
C8 H8 0.97(9) . ?
C9 C10 1.37(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.28(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.42(2) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.344(18) . ?
C13 C18 1.38(2) . ?
C14 C15 1.38(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.36(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.37(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.37(2) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.32(2) . ?
C19 C24 1.366(19) . ?
C20 C21 1.47(2) . ?
C20 H20 0.9300 . ?
C21 C22 1.36(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.28(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.37(2) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C30 1.357(18) . ?
C25 C26 1.368(18) . ?
C26 C27 1.43(2) . ?
C26 H26 0.9300 . ?
C27 C28 1.36(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.36(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.44(2) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C6 C5 1.419(13) 3_456 ?
C6 H6 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C30 H30 O1 0.93 2.59 3.312(18) 135.2 .
C30 H30 O1 0.93 2.59 3.312(18) 135.2 .
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
C13 P1 O2 RE1 -87.8(9) . . . . ?
C19 P1 O2 RE1 156.0(8) . . . . ?
C25 P1 O2 RE1 37.4(11) . . . . ?
RE1 O1 C4 C6 -178.4(8) . . . . ?
RE1 O1 C4 C5 1.5(13) . . . . ?
C7 N1 C5 C6 0.6(16) . . . 3_456 ?
RE1 N1 C5 C6 179.7(9) . . . 3_456 ?
C7 N1 C5 C4 -178.0(9) . . . . ?
RE1 N1 C5 C4 1.1(12) . . . . ?
O1 C4 C5 N1 -1.7(14) . . . . ?
C6 C4 C5 N1 178.1(10) . . . . ?
O1 C4 C5 C6 179.6(10) . . . 3_456 ?
C6 C4 C5 C6 -0.6(17) . . . 3_456 ?
C5 N1 C7 C12 -90.6(18) . . . . ?
RE1 N1 C7 C12 90.4(17) . . . . ?
C5 N1 C7 C8 92.3(14) . . . . ?
RE1 N1 C7 C8 -86.7(13) . . . . ?
C12 C7 C8 C9 0(3) . . . . ?
N1 C7 C8 C9 177.1(14) . . . . ?
C7 C8 C9 C10 2(3) . . . . ?
C8 C9 C10 C11 2(3) . . . . ?
C9 C10 C11 C12 -8(4) . . . . ?
C8 C7 C12 C11 -5(3) . . . . ?
N1 C7 C12 C11 178.0(17) . . . . ?
C10 C11 C12 C7 9(4) . . . . ?
O2 P1 C13 C14 -41.9(12) . . . . ?
C19 P1 C13 C14 75.2(12) . . . . ?
C25 P1 C13 C14 -170.6(11) . . . . ?
O2 P1 C13 C18 138.7(12) . . . . ?
C19 P1 C13 C18 -104.3(13) . . . . ?
C25 P1 C13 C18 9.9(14) . . . . ?
C18 C13 C14 C15 -1(2) . . . . ?
P1 C13 C14 C15 179.7(11) . . . . ?
C13 C14 C15 C16 2(2) . . . . ?
C14 C15 C16 C17 -1(3) . . . . ?
C15 C16 C17 C18 0(3) . . . . ?
C16 C17 C18 C13 1(3) . . . . ?
C14 C13 C18 C17 -1(3) . . . . ?
P1 C13 C18 C17 178.6(15) . . . . ?
O2 P1 C19 C20 162.3(14) . . . . ?
C13 P1 C19 C20 42.1(16) . . . . ?
C25 P1 C19 C20 -73.6(15) . . . . ?
O2 P1 C19 C24 -17.7(12) . . . . ?
C13 P1 C19 C24 -137.8(11) . . . . ?
C25 P1 C19 C24 106.4(12) . . . . ?
C24 C19 C20 C21 0(3) . . . . ?
P1 C19 C20 C21 179.9(14) . . . . ?
C19 C20 C21 C22 1(3) . . . . ?
C20 C21 C22 C23 0(3) . . . . ?
C21 C22 C23 C24 -1(4) . . . . ?
C20 C19 C24 C23 -1(2) . . . . ?
P1 C19 C24 C23 179.1(13) . . . . ?
C22 C23 C24 C19 1(3) . . . . ?
O2 P1 C25 C30 -69.2(15) . . . . ?
C13 P1 C25 C30 57.7(15) . . . . ?
C19 P1 C25 C30 171.7(14) . . . . ?
O2 P1 C25 C26 100.7(14) . . . . ?
C13 P1 C25 C26 -132.3(14) . . . . ?
C19 P1 C25 C26 -18.4(16) . . . . ?
C30 C25 C26 C27 -7(3) . . . . ?
P1 C25 C26 C27 -177.1(16) . . . . ?
C25 C26 C27 C28 8(4) . . . . ?
C26 C27 C28 C29 -4(5) . . . . ?
C27 C28 C29 C30 -1(5) . . . . ?
C26 C25 C30 C29 3(3) . . . . ?
P1 C25 C30 C29 172.5(15) . . . . ?
C28 C29 C30 C25 1(4) . . . . ?
O1 C4 C6 C5 -179.6(10) . . . 3_456 ?
C5 C4 C6 C5 0.6(17) . . . 3_456 ?
