#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/09/4320989.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_4320989
loop_
_publ_author_name
'Kerry A. (Fusie) Clark'
'T. Adrian George'
'Tom J. Brett'
'Charles R. Ross'
'Richard K. Shoemaker'
_publ_contact_author_address
;
Department of Chemistry
University of Nebraska-Lincoln, Lincoln, NE 68588-0304
;
_publ_contact_author_email       tageorge@unlserve.unl.edu
_publ_contact_author_name        'George, T. Adrian'
_publ_contact_author_phone       1(402)4723513
_publ_section_title
;
 Synthesis, Characterization, Crystal Structures, and Reactions of
 Trigonal Bipyramidal Tin(IV) Complexes Containing a Tetradentate Tripodal
 Tristhiolatophosphine Ligand. Use in the One-Step Synthesis of an
 Iron(IV) Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2252
_journal_page_last               2253
_journal_paper_doi               10.1021/ic991371n
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety         'C36 H24 O2 P2 S6'
_chemical_formula_sum            'C41 H29 N O2 P2 S6'
_chemical_formula_weight         821.95
_chemical_name_common
;
m-2,2'-dithioperoxodiphenyl-1kC,2kC-bis[(2,2'-dithioperoxodiphenyl-k2C)phosp
hine oxide]
;
_chemical_name_systematic
;
m-2,2'-dithioperoxodiphenyl-1kC,2kC-bis[(2,2'-dithioperoxodiphenyl-k2C)phosp
hine oxide]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.30(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.943(2)
_cell_length_b                   13.408(3)
_cell_length_c                   28.629(6)
_cell_measurement_temperature    293(2)
_cell_volume                     3793.6(14)
_computing_cell_refinement       MARXDS
_computing_data_collection       MARDC
_computing_data_reduction        MARXDS
_computing_molecular_graphics    XP
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'MARResearch imaging plate'
_diffrn_measurement_method       'oscillation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            23471
_diffrn_reflns_theta_full        21.96
_diffrn_reflns_theta_max         21.96
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.484
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .1
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       0.026(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.254
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         4418
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.254
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0644
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1553
_refine_ls_wR_factor_ref         0.1699
_reflns_number_gt                3028
_reflns_number_total             4418
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic991371n_1.cif
_cod_data_source_block           ni300b2,4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'Monoclinic P' was replaced with
'monoclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3793.6(13)
_cod_database_code               4320989
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.6392(4) 0.3033(3) 0.28446(14) 0.0482(11) Uani 1 1 d . . .
C2A C 0.6742(5) 0.3541(4) 0.24498(16) 0.0597(12) Uani 1 1 d . . .
H2A H 0.6352 0.3363 0.2151 0.072 Uiso 1 1 calc R . .
C3A C 0.7672(5) 0.4310(4) 0.25055(18) 0.0706(14) Uani 1 1 d . . .
H3A H 0.7897 0.4645 0.2240 0.085 Uiso 1 1 calc R . .
C4A C 0.8274(5) 0.4596(4) 0.29409(19) 0.0687(14) Uani 1 1 d . . .
H4A H 0.8910 0.5108 0.2970 0.082 Uiso 1 1 calc R . .
C5A C 0.7914(4) 0.4106(3) 0.33359(16) 0.0532(11) Uani 1 1 d . . .
H5A H 0.8321 0.4292 0.3631 0.064 Uiso 1 1 calc R . .
C6A C 0.6953(4) 0.3339(3) 0.33007(14) 0.0441(10) Uani 1 1 d . . .
C1B C 0.4361(4) 0.4146(3) 0.39150(15) 0.0526(11) Uani 1 1 d . . .
C2B C 0.2992(5) 0.4425(4) 0.38689(18) 0.0682(14) Uani 1 1 d . . .
H2B H 0.2750 0.5092 0.3891 0.082 Uiso 1 1 calc R . .
C3B C 0.2019(5) 0.3705(5) 0.3792(2) 0.0746(15) Uani 1 1 d . . .
H3B H 0.1112 0.3890 0.3761 0.089 Uiso 1 1 calc R . .
C4B C 0.2351(5) 0.2721(4) 0.37591(17) 0.0665(14) Uani 1 1 d . . .
H4B H 0.1674 0.2241 0.3715 0.080 Uiso 1 1 calc R . .
C5B C 0.3707(4) 0.2435(3) 0.37916(14) 0.0502(11) Uani 1 1 d . . .
H5B H 0.3929 0.1766 0.3763 0.060 Uiso 1 1 calc R . .
C6B C 0.4733(4) 0.3148(3) 0.38664(13) 0.0424(10) Uani 1 1 d . . .
C1C C 0.7738(4) 0.3851(3) 0.46401(15) 0.0528(11) Uani 1 1 d . . .
C2C C 0.8851(5) 0.3962(4) 0.49698(16) 0.0643(13) Uani 1 1 d . . .
H2C H 0.8861 0.4475 0.5189 0.077 Uiso 1 1 calc R . .
C3C C 0.9948(5) 0.3331(4) 0.49827(17) 0.0701(14) Uani 1 1 d . . .
H3C H 1.0679 0.3415 0.5211 0.084 Uiso 1 1 calc R . .
C4C C 0.9961(5) 0.2586(4) 0.46621(18) 0.0681(14) Uani 1 1 d . . .
H4C H 1.0707 0.2165 0.4668 0.082 Uiso 1 1 calc R . .
C5C C 0.8856(4) 0.2454(3) 0.43238(17) 0.0577(12) Uani 1 1 d . . .
H5C H 0.8872 0.1940 0.4106 0.069 Uiso 1 1 calc R . .
C6C C 0.7727(4) 0.3073(3) 0.43041(14) 0.0458(10) Uani 1 1 d . . .
C1D C 0.2699(4) 0.3266(3) 0.15995(13) 0.0409(10) Uani 1 1 d . . .
C2D C 0.1671(4) 0.3992(3) 0.15557(16) 0.0550(11) Uani 1 1 d . . .
H2D H 0.1337 0.4213 0.1258 0.066 Uiso 1 1 calc R . .
C3D C 0.1142(5) 0.4387(4) 0.19450(18) 0.0679(14) Uani 1 1 d . . .
H3D H 0.0469 0.4871 0.1909 0.082 Uiso 1 1 calc R . .
C4D C 0.1634(5) 0.4047(4) 0.23861(18) 0.0748(15) Uani 1 1 d . . .
H4D H 0.1281 0.4303 0.2649 0.090 Uiso 1 1 calc R . .
C5D C 0.2648(5) 0.3327(4) 0.24446(16) 0.0640(13) Uani 1 1 d . . .
H5D H 0.2979 0.3114 0.2745 0.077 Uiso 1 1 calc R . .
C6D C 0.3165(4) 0.2927(3) 0.20530(14) 0.0473(11) Uani 1 1 d . . .
C1E C 0.5061(4) 0.3167(3) 0.10712(13) 0.0410(10) Uani 1 1 d . . .
C2E C 0.6086(4) 0.2444(4) 0.11234(14) 0.0525(11) Uani 1 1 d . . .
H2E H 0.5862 0.1771 0.1133 0.063 Uiso 1 1 calc R . .
C3E C 0.7437(5) 0.2730(5) 0.11613(17) 0.0696(15) Uani 1 1 d . . .
H3E H 0.8115 0.2249 0.1194 0.083 Uiso 1 1 calc R . .
C4E C 0.7771(5) 0.3728(5) 0.11505(18) 0.0779(17) Uani 1 1 d . . .
H4E H 0.8678 0.3913 0.1182 0.093 Uiso 1 1 calc R . .
C5E C 0.6794(5) 0.4454(4) 0.10941(17) 0.0663(14) Uani 1 1 d . . .
H5E H 0.7036 0.5124 0.1089 0.080 Uiso 1 1 calc R . .
C6E C 0.5426(4) 0.4176(3) 0.10441(14) 0.0475(11) Uani 1 1 d . . .
C1F C 0.2120(4) 0.3096(3) 0.05958(14) 0.0459(10) Uani 1 1 d . . .
C2F C 0.0987(5) 0.2473(4) 0.05485(18) 0.0616(13) Uani 1 1 d . . .
H2F H 0.0955 0.1939 0.0755 0.074 Uiso 1 1 calc R . .
C3F C -0.0093(5) 0.2621(4) 0.0206(2) 0.0693(15) Uani 1 1 d . . .
H3F H -0.0835 0.2194 0.0187 0.083 Uiso 1 1 calc R . .
C4F C -0.0066(5) 0.3391(4) -0.01035(18) 0.0713(15) Uani 1 1 d . . .
H4F H -0.0785 0.3493 -0.0335 0.086 Uiso 1 1 calc R . .
C5F C 0.1048(5) 0.4025(4) -0.00696(16) 0.0643(13) Uani 1 1 d . . .
H5F H 0.1072 0.4550 -0.0281 0.077 Uiso 1 1 calc R . .
C6F C 0.2128(4) 0.3883(3) 0.02764(14) 0.0489(11) Uani 1 1 d . . .
O1 O 0.3359(3) 0.1610(2) 0.11272(10) 0.0542(8) Uani 1 1 d . . .
O2 O 0.6447(3) 0.1606(2) 0.37636(10) 0.0516(8) Uani 1 1 d . . .
S1 S 0.44334(12) 0.19561(8) 0.21118(4) 0.0518(4) Uani 1 1 d . . .
S2 S 0.52576(12) 0.19867(8) 0.27961(4) 0.0519(4) Uani 1 1 d . . .
S3 S 0.41489(12) 0.50929(9) 0.09304(5) 0.0610(4) Uani 1 1 d . . .
S4 S 0.34736(12) 0.47640(10) 0.02470(5) 0.0670(4) Uani 1 1 d . . .
S5 S 0.56312(12) 0.50781(9) 0.40375(5) 0.0651(4) Uani 1 1 d . . .
S6 S 0.63998(13) 0.46979(11) 0.47054(5) 0.0710(5) Uani 1 1 d . . .
P1 P 0.33341(10) 0.27129(8) 0.10864(4) 0.0410(4) Uani 1 1 d . . .
P2 P 0.64526(10) 0.27125(8) 0.38215(4) 0.0415(4) Uani 1 1 d . . .
C6G C 0.5054(14) 0.6377(10) 0.3018(5) 0.188(5) Uani 1 1 d . . .
H6G H 0.5041 0.6535 0.3334 0.225 Uiso 1 1 calc R . .
C3G C 0.4934(14) 0.6117(12) 0.1997(5) 0.186(5) Uani 1 1 d . . .
H3G H 0.5000 0.5939 0.1686 0.223 Uiso 1 1 calc R . .
N1G N 0.4372(9) 0.5754(7) 0.2785(3) 0.162(3) Uani 1 1 d . . .
C2G C 0.4131(9) 0.5822(7) 0.2269(3) 0.136(3) Uani 1 1 d . . .
H2G H 0.3283 0.5622 0.2132 0.163 Uiso 1 1 calc R . .
C4G C 0.5567(11) 0.6665(8) 0.2231(4) 0.150(4) Uani 1 1 d . . .
H4G H 0.6014 0.7136 0.2066 0.180 Uiso 1 1 calc R . .
C5G C 0.5803(10) 0.6767(8) 0.2718(5) 0.154(4) Uani 1 1 d . . .
H5G H 0.6549 0.7141 0.2838 0.185 Uiso 1 1 calc R . .
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'
S S 0.1246 0.1234 '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'
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
C2A C1A C6A 119.6(4) . . ?
C2A C1A S2 121.9(3) . . ?
C6A C1A S2 118.4(3) . . ?
C3A C2A C1A 119.6(4) . . ?
C4A C3A C2A 122.1(4) . . ?
C3A C4A C5A 118.7(5) . . ?
C4A C5A C6A 121.6(4) . . ?
C5A C6A C1A 118.3(4) . . ?
C5A C6A P2 121.6(3) . . ?
C1A C6A P2 120.1(3) . . ?
C6B C1B C2B 120.6(4) . . ?
C6B C1B S5 120.0(3) . . ?
C2B C1B S5 119.3(4) . . ?
C3B C2B C1B 119.3(5) . . ?
C4B C3B C2B 121.4(4) . . ?
C3B C4B C5B 120.0(5) . . ?
C4B C5B C6B 120.5(4) . . ?
C5B C6B C1B 118.2(4) . . ?
C5B C6B P2 116.4(3) . . ?
C1B C6B P2 124.9(3) . . ?
C2C C1C C6C 119.2(4) . . ?
C2C C1C S6 114.4(4) . . ?
C6C C1C S6 126.3(3) . . ?
C3C C2C C1C 121.7(5) . . ?
C4C C3C C2C 120.0(5) . . ?
C3C C4C C5C 119.8(5) . . ?
C6C C5C C4C 121.5(4) . . ?
C5C C6C C1C 117.7(4) . . ?
C5C C6C P2 111.1(3) . . ?
C1C C6C P2 131.2(3) . . ?
C6D C1D C2D 117.9(4) . . ?
C6D C1D P1 120.4(3) . . ?
C2D C1D P1 121.5(3) . . ?
C3D C2D C1D 121.9(4) . . ?
C4D C3D C2D 118.7(4) . . ?
C3D C4D C5D 121.2(4) . . ?
C6D C5D C4D 119.8(4) . . ?
C5D C6D C1D 120.5(4) . . ?
C5D C6D S1 121.2(3) . . ?
C1D C6D S1 118.3(3) . . ?
C2E C1E C6E 118.8(4) . . ?
C2E C1E P1 116.2(3) . . ?
C6E C1E P1 124.9(3) . . ?
C3E C2E C1E 120.2(5) . . ?
C4E C3E C2E 120.0(5) . . ?
C5E C4E C3E 121.4(4) . . ?
C4E C5E C6E 119.3(5) . . ?
C5E C6E C1E 120.3(4) . . ?
C5E C6E S3 120.1(4) . . ?
C1E C6E S3 119.6(3) . . ?
C6F C1F C2F 116.8(4) . . ?
C6F C1F P1 131.8(3) . . ?
C2F C1F P1 111.4(3) . . ?
C3F C2F C1F 122.4(5) . . ?
C4F C3F C2F 119.9(5) . . ?
C3F C4F C5F 119.3(4) . . ?
C4F C5F C6F 120.8(5) . . ?
C5F C6F C1F 120.7(4) . . ?
C5F C6F S4 113.4(4) . . ?
C1F C6F S4 125.9(3) . . ?
C6D S1 S2 106.12(14) . . ?
C1A S2 S1 105.83(14) . . ?
C6E S3 S4 100.35(14) . . ?
C6F S4 S3 105.38(15) . . ?
C1B S5 S6 101.13(15) . . ?
C1C S6 S5 105.58(15) . . ?
O1 P1 C1D 110.31(17) . . ?
O1 P1 C1F 110.23(18) . . ?
C1D P1 C1F 104.38(18) . . ?
O1 P1 C1E 109.05(18) . . ?
C1D P1 C1E 107.07(17) . . ?
C1F P1 C1E 115.62(19) . . ?
O2 P2 C6B 109.51(18) . . ?
O2 P2 C6A 111.36(17) . . ?
C6B P2 C6A 104.57(18) . . ?
O2 P2 C6C 109.85(17) . . ?
C6B P2 C6C 115.96(19) . . ?
C6A P2 C6C 105.41(19) . . ?
N1G C6G C5G 103.6(13) . . ?
C4G C3G C2G 100.8(13) . . ?
C6G N1G C2G 121.5(11) . . ?
C3G C2G N1G 127.3(10) . . ?
C3G C2G C4G 37.6(7) . . ?
N1G C2G C4G 93.2(7) . . ?
C3G C4G C5G 132.4(12) . . ?
C3G C4G C2G 41.6(8) . . ?
C5G C4G C2G 92.7(8) . . ?
C6G C5G C4G 125.0(10) . . ?
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
C1A C2A 1.396(6) . ?
C1A C6A 1.423(6) . ?
C1A S2 1.796(4) . ?
C2A C3A 1.383(7) . ?
C3A C4A 1.377(7) . ?
C4A C5A 1.388(7) . ?
C5A C6A 1.399(6) . ?
C6A P2 1.828(4) . ?
C1B C6B 1.400(6) . ?
C1B C2B 1.404(6) . ?
C1B S5 1.784(5) . ?
C2B C3B 1.367(8) . ?
C3B C4B 1.366(7) . ?
C4B C5B 1.394(6) . ?
C5B C6B 1.397(6) . ?
C6B P2 1.824(4) . ?
C1C C2C 1.382(7) . ?
C1C C6C 1.418(6) . ?
C1C S6 1.775(5) . ?
C2C C3C 1.377(8) . ?
C3C C4C 1.357(7) . ?
C4C C5C 1.394(7) . ?
C5C C6C 1.393(6) . ?
C6C P2 1.834(4) . ?
C1D C6D 1.405(6) . ?
C1D C2D 1.407(6) . ?
C1D P1 1.819(4) . ?
C2D C3D 1.389(6) . ?
C3D C4D 1.381(7) . ?
C4D C5D 1.393(7) . ?
C5D C6D 1.391(6) . ?
C6D S1 1.808(4) . ?
C1E C2E 1.403(6) . ?
C1E C6E 1.406(6) . ?
C1E P1 1.826(4) . ?
C2E C3E 1.389(7) . ?
C3E C4E 1.381(8) . ?
C4E C5E 1.373(8) . ?
C5E C6E 1.402(6) . ?
C6E S3 1.771(4) . ?
C1F C6F 1.396(6) . ?
C1F C2F 1.398(6) . ?
C1F P1 1.822(4) . ?
C2F C3F 1.387(7) . ?
C3F C4F 1.363(8) . ?
C4F C5F 1.391(8) . ?
C5F C6F 1.392(6) . ?
C6F S4 1.794(4) . ?
O1 P1 1.484(3) . ?
O2 P2 1.493(3) . ?
S1 S2 2.0394(16) . ?
S3 S4 2.0457(19) . ?
S5 S6 2.045(2) . ?
C6G N1G 1.227(11) . ?
C6G C5G 1.307(14) . ?
C3G C4G 1.138(13) . ?
C3G C2G 1.240(13) . ?
N1G C2G 1.474(11) . ?
C2G C4G 1.834(13) . ?
C4G C5G 1.395(14) . ?
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
C6A C1A C2A C3A 2.6(7) . . . . ?
S2 C1A C2A C3A -176.8(4) . . . . ?
C1A C2A C3A C4A 0.1(8) . . . . ?
C2A C3A C4A C5A -1.2(8) . . . . ?
C3A C4A C5A C6A -0.4(7) . . . . ?
C4A C5A C6A C1A 3.1(6) . . . . ?
C4A C5A C6A P2 -178.7(3) . . . . ?
C2A C1A C6A C5A -4.1(6) . . . . ?
S2 C1A C6A C5A 175.3(3) . . . . ?
C2A C1A C6A P2 177.6(3) . . . . ?
S2 C1A C6A P2 -3.0(5) . . . . ?
C6B C1B C2B C3B 2.2(7) . . . . ?
S5 C1B C2B C3B -177.7(4) . . . . ?
C1B C2B C3B C4B 0.1(8) . . . . ?
C2B C3B C4B C5B -1.8(8) . . . . ?
C3B C4B C5B C6B 1.2(6) . . . . ?
C4B C5B C6B C1B 1.0(6) . . . . ?
C4B C5B C6B P2 -171.8(3) . . . . ?
C2B C1B C6B C5B -2.7(6) . . . . ?
S5 C1B C6B C5B 177.2(3) . . . . ?
C2B C1B C6B P2 169.4(3) . . . . ?
S5 C1B C6B P2 -10.7(5) . . . . ?
C6C C1C C2C C3C -0.5(7) . . . . ?
S6 C1C C2C C3C 176.7(4) . . . . ?
C1C C2C C3C C4C 1.0(8) . . . . ?
C2C C3C C4C C5C -0.8(8) . . . . ?
C3C C4C C5C C6C 0.2(8) . . . . ?
C4C C5C C6C C1C 0.2(7) . . . . ?
C4C C5C C6C P2 179.8(4) . . . . ?
C2C C1C C6C C5C -0.1(6) . . . . ?
S6 C1C C6C C5C -176.9(3) . . . . ?
C2C C1C C6C P2 -179.6(4) . . . . ?
S6 C1C C6C P2 3.6(7) . . . . ?
C6D C1D C2D C3D 1.5(6) . . . . ?
P1 C1D C2D C3D 177.2(4) . . . . ?
C1D C2D C3D C4D -0.7(7) . . . . ?
C2D C3D C4D C5D 0.5(8) . . . . ?
C3D C4D C5D C6D -1.1(8) . . . . ?
C4D C5D C6D C1D 1.9(7) . . . . ?
C4D C5D C6D S1 -177.5(4) . . . . ?
C2D C1D C6D C5D -2.1(6) . . . . ?
P1 C1D C6D C5D -177.9(3) . . . . ?
C2D C1D C6D S1 177.4(3) . . . . ?
P1 C1D C6D S1 1.5(5) . . . . ?
C6E C1E C2E C3E 1.9(6) . . . . ?
P1 C1E C2E C3E -173.9(3) . . . . ?
C1E C2E C3E C4E 0.4(7) . . . . ?
C2E C3E C4E C5E -1.2(8) . . . . ?
C3E C4E C5E C6E -0.3(7) . . . . ?
C4E C5E C6E C1E 2.7(7) . . . . ?
C4E C5E C6E S3 -175.6(4) . . . . ?
C2E C1E C6E C5E -3.4(6) . . . . ?
P1 C1E C6E C5E 171.9(3) . . . . ?
C2E C1E C6E S3 174.9(3) . . . . ?
P1 C1E C6E S3 -9.8(5) . . . . ?
C6F C1F C2F C3F -0.5(7) . . . . ?
P1 C1F C2F C3F 178.8(4) . . . . ?
C1F C2F C3F C4F 0.7(8) . . . . ?
C2F C3F C4F C5F -0.3(8) . . . . ?
C3F C4F C5F C6F -0.3(7) . . . . ?
C4F C5F C6F C1F 0.4(7) . . . . ?
C4F C5F C6F S4 178.5(4) . . . . ?
C2F C1F C6F C5F 0.0(6) . . . . ?
P1 C1F C6F C5F -179.2(4) . . . . ?
C2F C1F C6F S4 -177.9(3) . . . . ?
P1 C1F C6F S4 3.0(6) . . . . ?
C5D C6D S1 S2 -18.1(4) . . . . ?
C1D C6D S1 S2 162.5(3) . . . . ?
C2A C1A S2 S1 -10.6(4) . . . . ?
C6A C1A S2 S1 170.0(3) . . . . ?
C6D S1 S2 C1A -77.2(2) . . . . ?
C5E C6E S3 S4 109.1(3) . . . . ?
C1E C6E S3 S4 -69.3(3) . . . . ?
C5F C6F S4 S3 141.5(3) . . . . ?
C1F C6F S4 S3 -40.5(4) . . . . ?
C6E S3 S4 C6F 90.6(2) . . . . ?
C6B C1B S5 S6 -68.0(3) . . . . ?
C2B C1B S5 S6 111.9(4) . . . . ?
C2C C1C S6 S5 141.9(3) . . . . ?
C6C C1C S6 S5 -41.2(4) . . . . ?
C1B S5 S6 C1C 90.1(2) . . . . ?
C6D C1D P1 O1 45.0(4) . . . . ?
C2D C1D P1 O1 -130.6(3) . . . . ?
C6D C1D P1 C1F 163.4(3) . . . . ?
C2D C1D P1 C1F -12.2(4) . . . . ?
C6D C1D P1 C1E -73.5(4) . . . . ?
C2D C1D P1 C1E 110.8(4) . . . . ?
C6F C1F P1 O1 -145.0(4) . . . . ?
C2F C1F P1 O1 35.8(4) . . . . ?
C6F C1F P1 C1D 96.6(4) . . . . ?
C2F C1F P1 C1D -82.6(3) . . . . ?
C6F C1F P1 C1E -20.8(5) . . . . ?
C2F C1F P1 C1E 160.1(3) . . . . ?
C2E C1E P1 O1 -3.2(3) . . . . ?
C6E C1E P1 O1 -178.6(3) . . . . ?
C2E C1E P1 C1D 116.2(3) . . . . ?
C6E C1E P1 C1D -59.3(4) . . . . ?
C2E C1E P1 C1F -128.0(3) . . . . ?
C6E C1E P1 C1F 56.5(4) . . . . ?
C5B C6B P2 O2 -6.5(3) . . . . ?
C1B C6B P2 O2 -178.8(3) . . . . ?
C5B C6B P2 C6A 112.9(3) . . . . ?
C1B C6B P2 C6A -59.4(4) . . . . ?
C5B C6B P2 C6C -131.5(3) . . . . ?
C1B C6B P2 C6C 56.2(4) . . . . ?
C5A C6A P2 O2 -133.0(3) . . . . ?
C1A C6A P2 O2 45.2(4) . . . . ?
C5A C6A P2 C6B 108.8(4) . . . . ?
C1A C6A P2 C6B -73.0(4) . . . . ?
C5A C6A P2 C6C -14.0(4) . . . . ?
C1A C6A P2 C6C 164.3(3) . . . . ?
C5C C6C P2 O2 35.1(4) . . . . ?
C1C C6C P2 O2 -145.3(4) . . . . ?
C5C C6C P2 C6B 159.9(3) . . . . ?
C1C C6C P2 C6B -20.6(5) . . . . ?
C5C C6C P2 C6A -85.0(3) . . . . ?
C1C C6C P2 C6A 94.6(4) . . . . ?
C5G C6G N1G C2G -22.4(17) . . . . ?
C4G C3G C2G N1G -29.1(19) . . . . ?
C6G N1G C2G C3G 36.3(19) . . . . ?
C6G N1G C2G C4G 19.1(13) . . . . ?
C2G C3G C4G C5G 22(2) . . . . ?
N1G C2G C4G C3G 157.2(15) . . . . ?
C3G C2G C4G C5G -164.2(16) . . . . ?
N1G C2G C4G C5G -7.0(8) . . . . ?
N1G C6G C5G C4G 15.4(19) . . . . ?
C3G C4G C5G C6G -18(2) . . . . ?
C2G C4G C5G C6G -4.0(14) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30660703
