#------------------------------------------------------------------------------
#$Date: 2023-01-28 04:14:05 +0200 (Sat, 28 Jan 2023) $
#$Revision: 280647 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/62/7246206.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_7246206
loop_
_publ_author_name
'Gusev, Alexey'
'Kiskin, Mikhail'
'Braga, Elena'
'Zamnius, Ekaterina'
'Kryukova, Mariya'
'Karaush-Karmazin, Nataliya'
'Baryshnikov, Glib'
'Minaev, Boris'
'Linert, Wolfgang'
_publ_section_title
;
 Structure and emission properties of dinuclear copper(i) complexes with
 pyridyltriazole
;
_journal_issue                   6
_journal_name_full               'RSC Advances'
_journal_page_first              3899
_journal_page_last               3909
_journal_paper_doi               10.1039/D2RA06986E
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum            'C63 H60 Cu2 I2 N10 O3 P2'
_chemical_formula_weight         1448.03
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-10-28 deposited with the CCDC.	2023-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                65.426(2)
_cell_angle_beta                 78.953(2)
_cell_angle_gamma                64.641(2)
_cell_formula_units_Z            1
_cell_length_a                   11.3677(6)
_cell_length_b                   12.0415(6)
_cell_length_c                   13.6045(7)
_cell_measurement_reflns_used    4376
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.77
_cell_measurement_theta_min      2.23
_cell_volume                     1530.17(14)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.991
_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  0.0441
_diffrn_reflns_av_unetI/netI     0.0752
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15365
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.877
_diffrn_reflns_theta_min         2.598
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.810
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_description       plate
_exptl_crystal_F_000             726
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.915
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         7227
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0475
_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)+(0.0264P)²+2.0265P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0911
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5502
_reflns_number_total             7227
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ra06986e2.cif
_cod_data_source_block           cup_a
_cod_database_code               7246206
_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_min   0.812
_shelx_estimated_absorpt_t_max   0.965
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.90047(5) 0.12530(5) 0.49978(4) 0.02136(12) Uani 1 1 d . . . . .
N1 N 0.7620(3) 0.1149(3) 0.6207(3) 0.0211(7) Uani 1 1 d . . . . .
N2 N 0.4498(3) 0.1588(3) 0.9457(3) 0.0212(7) Uani 1 1 d . . . . .
H2 H 0.515229 0.160600 0.969829 0.025 Uiso 1 1 calc R U . . .
N3 N 0.3346(3) 0.1645(3) 0.9991(3) 0.0230(8) Uani 1 1 d . . . . .
N4 N 0.3366(3) 0.1495(3) 0.8383(3) 0.0199(7) Uani 1 1 d . . . . .
N5 N -0.1208(3) 0.1793(4) 0.9895(3) 0.0279(9) Uani 1 1 d . . . . .
C1 C 0.6463(5) 0.1230(5) 0.6034(4) 0.0382(13) Uani 1 1 d . . . . .
H1 H 0.633603 0.121842 0.536886 0.046 Uiso 1 1 calc R U . . .
C1S C 0.6016(5) 0.1621(6) 1.1496(4) 0.0441(13) Uani 1 1 d . . . . .
H1SA H 0.600532 0.236304 1.163200 0.066 Uiso 1 1 calc R U . . .
H1SB H 0.670018 0.079640 1.192402 0.066 Uiso 1 1 calc R U . . .
H1SC H 0.516997 0.154734 1.170274 0.066 Uiso 1 1 calc R U . . .
C2 C 0.5441(4) 0.1328(5) 0.6774(4) 0.0359(12) Uani 1 1 d . . . . .
H2A H 0.464451 0.135806 0.662140 0.043 Uiso 1 1 calc R U . . .
C3 C 0.5585(4) 0.1384(4) 0.7731(3) 0.0202(9) Uani 1 1 d . . . . .
C4 C 0.6775(4) 0.1301(5) 0.7922(3) 0.0255(10) Uani 1 1 d . . . . .
H4 H 0.691353 0.133471 0.857409 0.031 Uiso 1 1 calc R U . . .
C5 C 0.7762(4) 0.1169(5) 0.7155(3) 0.0262(10) Uani 1 1 d . . . . .
H5 H 0.858317 0.108850 0.730685 0.031 Uiso 1 1 calc R U . . .
C6 C 0.4490(4) 0.1500(4) 0.8513(3) 0.0198(9) Uani 1 1 d . . . . .
C7 C 0.2705(4) 0.1581(4) 0.9310(3) 0.0193(8) Uani 1 1 d . . . . .
C8 C 0.1370(4) 0.1622(4) 0.9530(3) 0.0190(8) Uani 1 1 d . . . . .
C9 C 0.0693(4) 0.1725(4) 0.8728(3) 0.0260(10) Uani 1 1 d . . . . .
H9 H 0.108869 0.173381 0.804469 0.031 Uiso 1 1 calc R U . . .
C10 C -0.0577(4) 0.1814(5) 0.8956(4) 0.0328(11) Uani 1 1 d . . . . .
H10 H -0.103703 0.189588 0.839882 0.039 Uiso 1 1 calc R U . . .
C11 C -0.0529(4) 0.1681(4) 1.0660(4) 0.0263(10) Uani 1 1 d . . . . .
H11 H -0.094174 0.165154 1.134227 0.032 Uiso 1 1 calc R U . . .
C12 C 0.0733(4) 0.1608(4) 1.0514(3) 0.0226(9) Uani 1 1 d . . . . .
H12 H 0.116281 0.154752 1.107893 0.027 Uiso 1 1 calc R U . . .
C13 C 0.9858(4) 0.3556(4) 0.2804(3) 0.0208(9) Uani 1 1 d . . . . .
C14 C 1.0996(4) 0.2435(4) 0.2882(3) 0.0231(9) Uani 1 1 d . . . . .
H14 H 1.107368 0.160415 0.343995 0.028 Uiso 1 1 calc R U . . .
C15 C 1.2016(4) 0.2526(5) 0.2148(4) 0.0307(10) Uani 1 1 d . . . . .
H15 H 1.279019 0.176023 0.220584 0.037 Uiso 1 1 calc R U . . .
C16 C 1.1906(5) 0.3724(5) 0.1338(4) 0.0354(11) Uani 1 1 d . . . . .
H16 H 1.260161 0.378195 0.083212 0.043 Uiso 1 1 calc R U . . .
C17 C 1.0787(5) 0.4843(5) 0.1255(4) 0.0425(13) Uani 1 1 d . . . . .
H17 H 1.071666 0.567159 0.069670 0.051 Uiso 1 1 calc R U . . .
C18 C 0.9772(5) 0.4756(5) 0.1984(4) 0.0361(12) Uani 1 1 d . . . . .
H18 H 0.900369 0.552884 0.192321 0.043 Uiso 1 1 calc R U . . .
C19 C 0.7076(4) 0.4153(4) 0.3114(3) 0.0241(9) Uani 1 1 d . . . . .
C20 C 0.7027(5) 0.4388(5) 0.2038(4) 0.0356(11) Uani 1 1 d . . . . .
H20 H 0.780588 0.419452 0.161948 0.043 Uiso 1 1 calc R U . . .
C21 C 0.5820(6) 0.4911(6) 0.1571(5) 0.0516(15) Uani 1 1 d . . . . .
H21 H 0.578492 0.507155 0.083012 0.062 Uiso 1 1 calc R U . . .
C22 C 0.4680(6) 0.5202(6) 0.2157(5) 0.0535(16) Uani 1 1 d . . . . .
H22 H 0.386528 0.556247 0.182513 0.064 Uiso 1 1 calc R U . . .
C23 C 0.4734(5) 0.4963(6) 0.3228(5) 0.0502(15) Uani 1 1 d . . . . .
H23 H 0.395128 0.515924 0.364154 0.060 Uiso 1 1 calc R U . . .
C24 C 0.5920(5) 0.4439(5) 0.3707(4) 0.0356(11) Uani 1 1 d . . . . .
H24 H 0.594600 0.427109 0.445139 0.043 Uiso 1 1 calc R U . . .
C25 C 0.8391(4) 0.4484(4) 0.4493(3) 0.0210(9) Uani 1 1 d . . . . .
C26 C 0.8859(4) 0.3940(5) 0.5535(3) 0.0265(10) Uani 1 1 d . . . . .
H26 H 0.925916 0.300444 0.589015 0.032 Uiso 1 1 calc R U . . .
C27 C 0.8744(5) 0.4762(5) 0.6061(4) 0.0337(11) Uani 1 1 d . . . . .
H27 H 0.906131 0.438360 0.677327 0.040 Uiso 1 1 calc R U . . .
C28 C 0.8174(5) 0.6115(5) 0.5552(4) 0.0377(12) Uani 1 1 d . . . . .
H28 H 0.808928 0.667272 0.591346 0.045 Uiso 1 1 calc R U . . .
C29 C 0.7721(5) 0.6669(5) 0.4504(4) 0.0382(12) Uani 1 1 d . . . . .
H29 H 0.734694 0.760578 0.414110 0.046 Uiso 1 1 calc R U . . .
C30 C 0.7816(4) 0.5850(4) 0.3990(4) 0.0325(11) Uani 1 1 d . . . . .
H30 H 0.748223 0.623231 0.328360 0.039 Uiso 1 1 calc R U . . .
P1 P 0.86039(10) 0.33429(10) 0.38504(8) 0.0188(2) Uani 1 1 d . . . . .
O1S O 0.6266(3) 0.1845(4) 1.0383(2) 0.0387(9) Uani 1 1 d . . . . .
H1S H 0.701577 0.184783 1.021710 0.058 Uiso 1 1 calc R U . . .
I1 I 0.87809(3) -0.00436(3) 0.39055(2) 0.02220(8) Uani 1 1 d D . . . .
O2S O 0.5582(11) -0.0150(11) 0.4572(9) 0.105(4) Uiso 0.5 1 d D . P A 1
H2S H 0.630097 -0.014431 0.427788 0.158 Uiso 0.5 1 calc DR U P A 1
C2S C 0.4609(14) 0.1148(12) 0.4177(12) 0.088(5) Uiso 0.5 1 d D . P A 1
H2SA H 0.453723 0.161049 0.464545 0.132 Uiso 0.5 1 calc R U P A 1
H2SB H 0.377195 0.109763 0.417123 0.132 Uiso 0.5 1 calc R U P A 1
H2SC H 0.484240 0.163357 0.344043 0.132 Uiso 0.5 1 calc R U P A 1
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
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
N1 Cu1 P1 111.88(10) . . ?
N1 Cu1 I1 104.86(9) . . ?
P1 Cu1 I1 107.54(3) . . ?
N1 Cu1 I1 102.72(9) . 2_756 ?
P1 Cu1 I1 114.87(3) . 2_756 ?
I1 Cu1 I1 114.52(2) . 2_756 ?
N1 Cu1 Cu1 116.14(10) . 2_756 ?
P1 Cu1 Cu1 131.89(4) . 2_756 ?
I1 Cu1 Cu1 57.414(18) . 2_756 ?
I1 Cu1 Cu1 57.102(18) 2_756 2_756 ?
C1 N1 C5 116.6(4) . . ?
C1 N1 Cu1 121.1(3) . . ?
C5 N1 Cu1 121.8(3) . . ?
C6 N2 N3 109.9(3) . . ?
C6 N2 H2 125.1 . . ?
N3 N2 H2 125.1 . . ?
C7 N3 N2 102.2(3) . . ?
C6 N4 C7 102.4(3) . . ?
C10 N5 C11 115.7(4) . . ?
N1 C1 C2 123.4(4) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
O1S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
O1S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C3 C2 C1 119.6(4) . . ?
C3 C2 H2A 120.2 . . ?
C1 C2 H2A 120.2 . . ?
C2 C3 C4 117.7(4) . . ?
C2 C3 C6 119.5(4) . . ?
C4 C3 C6 122.8(4) . . ?
C3 C4 C5 119.3(4) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 123.3(4) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
N4 C6 N2 110.7(3) . . ?
N4 C6 C3 124.1(4) . . ?
N2 C6 C3 125.2(3) . . ?
N3 C7 N4 114.9(4) . . ?
N3 C7 C8 122.8(4) . . ?
N4 C7 C8 122.3(4) . . ?
C9 C8 C12 118.0(4) . . ?
C9 C8 C7 119.8(4) . . ?
C12 C8 C7 122.1(4) . . ?
C10 C9 C8 117.9(4) . . ?
C10 C9 H9 121.1 . . ?
C8 C9 H9 121.1 . . ?
N5 C10 C9 125.3(4) . . ?
N5 C10 H10 117.4 . . ?
C9 C10 H10 117.4 . . ?
N5 C11 C12 123.8(4) . . ?
N5 C11 H11 118.1 . . ?
C12 C11 H11 118.1 . . ?
C11 C12 C8 119.3(4) . . ?
C11 C12 H12 120.3 . . ?
C8 C12 H12 120.3 . . ?
C18 C13 C14 118.7(4) . . ?
C18 C13 P1 124.5(3) . . ?
C14 C13 P1 116.8(3) . . ?
C15 C14 C13 120.3(4) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C14 120.0(4) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.3(4) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C18 119.9(5) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C13 120.9(5) . . ?
C17 C18 H18 119.6 . . ?
C13 C18 H18 119.6 . . ?
C20 C19 C24 119.1(4) . . ?
C20 C19 P1 123.4(4) . . ?
C24 C19 P1 117.3(3) . . ?
C19 C20 C21 119.2(5) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C22 C21 C20 121.6(5) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C23 C22 C21 119.1(5) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C22 C23 C24 120.3(5) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C19 120.8(5) . . ?
C23 C24 H24 119.6 . . ?
C19 C24 H24 119.6 . . ?
C30 C25 C26 118.8(4) . . ?
C30 C25 P1 123.4(3) . . ?
C26 C25 P1 117.8(3) . . ?
C25 C26 C27 120.4(4) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C28 C27 C26 120.2(4) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 119.8(4) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C30 C29 C28 119.8(4) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C25 C30 C29 120.9(4) . . ?
C25 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C25 P1 C13 104.50(18) . . ?
C25 P1 C19 102.03(19) . . ?
C13 P1 C19 105.15(19) . . ?
C25 P1 Cu1 114.46(14) . . ?
C13 P1 Cu1 115.23(14) . . ?
C19 P1 Cu1 114.05(14) . . ?
C1S O1S H1S 109.5 . . ?
Cu1 I1 Cu1 65.48(2) . 2_756 ?
C2S O2S O2S 66.4(9) . 2_656 ?
C2S O2S C2S 117.6(10) . 2_656 ?
O2S O2S C2S 51.2(6) 2_656 2_656 ?
C2S O2S H2S 109.5 . . ?
O2S O2S H2S 152.2 2_656 . ?
C2S O2S H2S 124.9 2_656 . ?
O2S C2S O2S 62.4(10) . 2_656 ?
O2S C2S H2SA 109.5 . . ?
O2S C2S H2SA 74.1 2_656 . ?
O2S C2S H2SB 109.5 . . ?
O2S C2S H2SB 75.4 2_656 . ?
H2SA C2S H2SB 109.5 . . ?
O2S C2S H2SC 109.5 . . ?
O2S C2S H2SC 171.8 2_656 . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
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
Cu1 N1 2.050(3) . ?
Cu1 P1 2.2362(12) . ?
Cu1 I1 2.6694(6) . ?
Cu1 I1 2.6787(6) 2_756 ?
Cu1 Cu1 2.8926(10) 2_756 ?
N1 C1 1.336(5) . ?
N1 C5 1.342(5) . ?
N2 C6 1.333(5) . ?
N2 N3 1.359(4) . ?
N2 H2 0.8800 . ?
N3 C7 1.327(5) . ?
N4 C6 1.326(5) . ?
N4 C7 1.359(5) . ?
N5 C10 1.336(6) . ?
N5 C11 1.342(5) . ?
C1 C2 1.381(6) . ?
C1 H1 0.9500 . ?
C1S O1S 1.417(5) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2 C3 1.374(6) . ?
C2 H2A 0.9500 . ?
C3 C4 1.381(5) . ?
C3 C6 1.473(5) . ?
C4 C5 1.382(5) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C7 C8 1.472(5) . ?
C8 C9 1.388(5) . ?
C8 C12 1.391(5) . ?
C9 C10 1.384(6) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.379(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.386(6) . ?
C13 C14 1.395(6) . ?
C13 P1 1.832(4) . ?
C14 C15 1.389(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.373(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.381(6) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.379(6) . ?
C19 C24 1.391(6) . ?
C19 P1 1.837(4) . ?
C20 C21 1.394(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.373(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.371(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(6) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.384(6) . ?
C25 C26 1.393(6) . ?
C25 P1 1.829(4) . ?
C26 C27 1.397(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.372(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.393(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.387(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
O1S H1S 0.8400 . ?
O2S C2S 1.415(9) . ?
O2S O2S 1.61(2) 2_656 ?
O2S C2S 1.664(17) 2_656 ?
O2S H2S 0.8400 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
