#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/26/7212620.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_7212620
loop_
_publ_author_name
'Constable, Edwin C.'
'Housecroft, Catherine E.'
'Neuburger, Markus'
'Price, Jason R.'
'Zampese, Jennifer A.'
_publ_section_title
;
 Redox addressable ligands in copper(i) coordination chemistry: thione and
 oligosulfide-bridged 6-methyl-2,2′-bipyridines
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              2928
_journal_paper_doi               10.1039/c002827d
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C66 H58 Cu2 N12 S6, 2(F6 P)'
_chemical_formula_sum            'C66 H58 Cu2 F12 N12 P2 S6'
_chemical_formula_weight         1628.70
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 112.62(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.652(6)
_cell_length_b                   13.133(3)
_cell_length_c                   17.790(4)
_cell_measurement_temperature    173(2)
_cell_volume                     6826(3)
_computing_cell_refinement       'Stoe IPDS'
_computing_data_collection       'Stoe IPDS'
_computing_data_reduction        'Stoe IPDS'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0894
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            50652
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.939
_exptl_absorpt_correction_T_max  0.9815
_exptl_absorpt_correction_T_min  0.6410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing 1951)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3320
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         7833
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0458
_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)+(0.0457P)²+12.9555P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1160
_reflns_number_gt                7102
_reflns_number_total             7833
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c002827d.txt
_cod_data_source_block           jp143
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7212620
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Cu1 Cu 0.133071(9) 0.62268(2) 0.423126(17) 0.02733(9) Uani 1 1 d . . .
S1 S 0.03449(2) 0.65583(5) 0.28031(4) 0.03699(15) Uani 1 1 d . . .
N1 N 0.17471(6) 0.72230(15) 0.51496(11) 0.0267(4) Uani 1 1 d . . .
N2 N 0.08932(6) 0.74829(15) 0.40930(12) 0.0270(4) Uani 1 1 d . . .
C1 C 0.23974(9) 0.6069(2) 0.55116(17) 0.0425(6) Uani 1 1 d . . .
H1A H 0.2252 0.5479 0.5650 0.064 Uiso 1 1 calc R . .
H1B H 0.2725 0.6071 0.5854 0.064 Uiso 1 1 calc R . .
H1C H 0.2356 0.6030 0.4937 0.064 Uiso 1 1 calc R . .
C2 C 0.21813(8) 0.7032(2) 0.56551(14) 0.0317(5) Uani 1 1 d . . .
C3 C 0.24178(9) 0.7697(2) 0.62858(15) 0.0396(6) Uani 1 1 d . . .
H3A H 0.2726 0.7560 0.6636 0.047 Uiso 1 1 calc R . .
C4 C 0.21988(10) 0.8558(2) 0.63960(16) 0.0424(6) Uani 1 1 d . . .
H4A H 0.2356 0.9023 0.6821 0.051 Uiso 1 1 calc R . .
C5 C 0.17492(10) 0.8743(2) 0.58849(16) 0.0371(6) Uani 1 1 d . . .
H5A H 0.1591 0.9323 0.5962 0.045 Uiso 1 1 calc R . .
C6 C 0.15341(8) 0.80626(18) 0.52582(14) 0.0279(4) Uani 1 1 d . . .
C7 C 0.10528(8) 0.82025(18) 0.46721(14) 0.0293(5) Uani 1 1 d . . .
C8 C 0.07735(11) 0.9000(2) 0.47151(17) 0.0422(6) Uani 1 1 d . . .
H8A H 0.0889 0.9515 0.5118 0.051 Uiso 1 1 calc R . .
C9 C 0.03241(11) 0.9030(3) 0.4159(2) 0.0492(7) Uani 1 1 d . . .
H9A H 0.0127 0.9561 0.4188 0.059 Uiso 1 1 calc R . .
C10 C 0.01611(10) 0.8297(2) 0.35639(18) 0.0429(6) Uani 1 1 d . . .
H10A H -0.0146 0.8310 0.3179 0.052 Uiso 1 1 calc R . .
C11 C 0.04627(8) 0.75387(19) 0.35488(15) 0.0317(5) Uani 1 1 d . . .
S2 S 0.14943(2) 0.60323(4) 0.31321(4) 0.02963(13) Uani 1 1 d . . .
N3 N 0.19367(7) 0.30321(16) 0.49372(12) 0.0295(4) Uani 1 1 d . . .
N4 N 0.17124(6) 0.41079(15) 0.36091(11) 0.0239(4) Uani 1 1 d . . .
H4B H 0.1748 0.4329 0.4097 0.029 Uiso 1 1 calc R . .
C12 C 0.20962(11) 0.3192(3) 0.63747(16) 0.0461(7) Uani 1 1 d . . .
H12A H 0.2418 0.3398 0.6626 0.069 Uiso 1 1 calc R . .
H12B H 0.2014 0.2803 0.6769 0.069 Uiso 1 1 calc R . .
H12C H 0.1902 0.3799 0.6207 0.069 Uiso 1 1 calc R . .
C13 C 0.20267(9) 0.2541(2) 0.56419(16) 0.0358(5) Uani 1 1 d . . .
C14 C 0.20504(10) 0.1484(2) 0.56843(19) 0.0447(7) Uani 1 1 d . . .
H14A H 0.2118 0.1147 0.6190 0.054 Uiso 1 1 calc R . .
C15 C 0.19748(11) 0.0930(2) 0.4989(2) 0.0487(7) Uani 1 1 d . . .
H15A H 0.1989 0.0208 0.5012 0.058 Uiso 1 1 calc R . .
C16 C 0.18781(10) 0.1425(2) 0.42578(18) 0.0392(6) Uani 1 1 d . . .
H16A H 0.1821 0.1058 0.3768 0.047 Uiso 1 1 calc R . .
C17 C 0.18673(8) 0.24810(18) 0.42670(15) 0.0287(5) Uani 1 1 d . . .
C18 C 0.17682(7) 0.30910(18) 0.35215(14) 0.0262(4) Uani 1 1 d . . .
C19 C 0.17264(8) 0.2729(2) 0.27763(15) 0.0324(5) Uani 1 1 d . . .
H19A H 0.1757 0.2022 0.2694 0.039 Uiso 1 1 calc R . .
C20 C 0.16376(9) 0.3426(2) 0.21333(15) 0.0355(5) Uani 1 1 d . . .
H20A H 0.1613 0.3188 0.1614 0.043 Uiso 1 1 calc R . .
C21 C 0.15865(8) 0.4431(2) 0.22436(14) 0.0312(5) Uani 1 1 d . . .
H21A H 0.1536 0.4892 0.1806 0.037 Uiso 1 1 calc R . .
C22 C 0.16067(7) 0.48037(18) 0.30005(13) 0.0251(4) Uani 1 1 d . . .
S3 S 0.11313(2) 0.51629(5) 0.50412(3) 0.03283(14) Uani 1 1 d . . .
N5 N 0.07934(6) 0.38366(15) 0.38332(12) 0.0278(4) Uani 1 1 d . . .
H5B H 0.0773 0.4369 0.3521 0.033 Uiso 1 1 calc R . .
N6 N 0.05066(7) 0.38711(19) 0.22576(13) 0.0366(5) Uani 1 1 d . . .
C23 C 0.03449(11) 0.5035(3) 0.11387(17) 0.0526(8) Uani 1 1 d . . .
H23A H 0.0038 0.5268 0.1072 0.079 Uiso 1 1 calc R . .
H23B H 0.0375 0.5052 0.0611 0.079 Uiso 1 1 calc R . .
H23C H 0.0575 0.5483 0.1522 0.079 Uiso 1 1 calc R . .
C24 C 0.04152(9) 0.3975(3) 0.14596(17) 0.0439(7) Uani 1 1 d . . .
C25 C 0.03910(10) 0.3131(3) 0.0970(2) 0.0587(10) Uani 1 1 d . . .
H25A H 0.0330 0.3216 0.0407 0.070 Uiso 1 1 calc R . .
C26 C 0.04560(11) 0.2180(3) 0.1308(2) 0.0635(11) Uani 1 1 d . . .
H26A H 0.0441 0.1601 0.0979 0.076 Uiso 1 1 calc R . .
C27 C 0.05439(10) 0.2056(3) 0.2128(2) 0.0513(8) Uani 1 1 d . . .
H27A H 0.0587 0.1402 0.2373 0.062 Uiso 1 1 calc R . .
C28 C 0.05665(8) 0.2939(2) 0.25736(17) 0.0373(6) Uani 1 1 d . . .
C29 C 0.06800(8) 0.2914(2) 0.34605(17) 0.0349(5) Uani 1 1 d . . .
C30 C 0.06863(10) 0.2081(2) 0.3928(2) 0.0460(7) Uani 1 1 d . . .
H30A H 0.0616 0.1423 0.3690 0.055 Uiso 1 1 calc R . .
C31 C 0.07982(10) 0.2218(2) 0.4764(2) 0.0476(7) Uani 1 1 d . . .
H31A H 0.0791 0.1651 0.5090 0.057 Uiso 1 1 calc R . .
C32 C 0.09168(9) 0.3152(2) 0.51164(17) 0.0386(6) Uani 1 1 d . . .
H32A H 0.0988 0.3231 0.5683 0.046 Uiso 1 1 calc R . .
C33 C 0.09350(8) 0.40014(19) 0.46442(14) 0.0292(5) Uani 1 1 d . . .
P1 P 0.12100(3) 1.07428(6) 0.72090(5) 0.04654(19) Uani 1 1 d . . .
F10 F 0.09850(10) 1.18303(18) 0.7023(2) 0.0952(9) Uani 1 1 d . A .
F11 F 0.14132(11) 0.9631(2) 0.73580(19) 0.0998(10) Uani 1 1 d . A .
F12 F 0.0871(4) 1.0441(8) 0.7620(6) 0.120(4) Uani 0.574(15) 1 d P A 1
F13 F 0.1545(3) 1.1152(9) 0.7985(8) 0.147(5) Uani 0.574(15) 1 d P A 1
F14 F 0.0811(4) 1.0324(7) 0.6372(5) 0.104(3) Uani 0.574(15) 1 d P A 1
F15 F 0.1496(5) 1.1011(6) 0.6710(11) 0.135(5) Uani 0.574(15) 1 d P A 1
F12' F 0.0770(3) 1.0381(7) 0.7270(14) 0.149(8) Uani 0.426(15) 1 d P A 2
F13' F 0.1419(6) 1.0912(17) 0.8166(7) 0.154(8) Uani 0.426(15) 1 d P A 2
F14' F 0.1091(8) 1.0603(10) 0.6309(4) 0.133(8) Uani 0.426(15) 1 d P A 2
F15' F 0.1710(4) 1.1124(12) 0.7306(11) 0.144(5) Uani 0.426(15) 1 d P A 2
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'
F F 0.0171 0.0103 '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'
Cu Cu 0.3201 1.2651 '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_3
N2 Cu1 N1 77.98(8) .
N2 Cu1 S2 110.65(6) .
N1 Cu1 S2 117.69(6) .
N2 Cu1 S3 103.06(6) .
N1 Cu1 S3 97.69(6) .
S2 Cu1 S3 134.87(3) .
C11 S1 S1 105.65(9) 2
C6 N1 C2 119.8(2) .
C6 N1 Cu1 114.89(15) .
C2 N1 Cu1 125.09(17) .
C11 N2 C7 119.6(2) .
C11 N2 Cu1 124.69(17) .
C7 N2 Cu1 115.12(15) .
C2 C1 H1A 109.5 .
C2 C1 H1B 109.5 .
H1A C1 H1B 109.5 .
C2 C1 H1C 109.5 .
H1A C1 H1C 109.5 .
H1B C1 H1C 109.5 .
N1 C2 C3 121.1(2) .
N1 C2 C1 117.2(2) .
C3 C2 C1 121.7(2) .
C4 C3 C2 119.0(2) .
C4 C3 H3A 120.5 .
C2 C3 H3A 120.5 .
C3 C4 C5 119.8(2) .
C3 C4 H4A 120.1 .
C5 C4 H4A 120.1 .
C4 C5 C6 118.6(3) .
C4 C5 H5A 120.7 .
C6 C5 H5A 120.7 .
N1 C6 C5 121.7(2) .
N1 C6 C7 115.8(2) .
C5 C6 C7 122.5(2) .
N2 C7 C8 120.8(2) .
N2 C7 C6 115.5(2) .
C8 C7 C6 123.7(2) .
C9 C8 C7 118.8(3) .
C9 C8 H8A 120.6 .
C7 C8 H8A 120.6 .
C10 C9 C8 120.5(3) .
C10 C9 H9A 119.7 .
C8 C9 H9A 119.7 .
C9 C10 C11 117.4(3) .
C9 C10 H10A 121.3 .
C11 C10 H10A 121.3 .
N2 C11 C10 122.9(2) .
N2 C11 S1 111.27(18) .
C10 C11 S1 125.8(2) .
C22 S2 Cu1 111.40(8) .
C17 N3 C13 118.4(2) .
C22 N4 C18 124.85(19) .
C22 N4 H4B 117.6 .
C18 N4 H4B 117.6 .
C13 C12 H12A 109.5 .
C13 C12 H12B 109.5 .
H12A C12 H12B 109.5 .
C13 C12 H12C 109.5 .
H12A C12 H12C 109.5 .
H12B C12 H12C 109.5 .
N3 C13 C14 121.3(3) .
N3 C13 C12 116.4(2) .
C14 C13 C12 122.3(2) .
C15 C14 C13 119.5(3) .
C15 C14 H14A 120.3 .
C13 C14 H14A 120.3 .
C14 C15 C16 119.9(3) .
C14 C15 H15A 120.1 .
C16 C15 H15A 120.1 .
C15 C16 C17 117.2(3) .
C15 C16 H16A 121.4 .
C17 C16 H16A 121.4 .
N3 C17 C16 123.7(2) .
N3 C17 C18 114.3(2) .
C16 C17 C18 122.0(2) .
N4 C18 C19 118.9(2) .
N4 C18 C17 114.9(2) .
C19 C18 C17 126.2(2) .
C18 C19 C20 118.5(2) .
C18 C19 H19A 120.8 .
C20 C19 H19A 120.8 .
C21 C20 C19 121.0(2) .
C21 C20 H20A 119.5 .
C19 C20 H20A 119.5 .
C20 C21 C22 120.8(2) .
C20 C21 H21A 119.6 .
C22 C21 H21A 119.6 .
N4 C22 C21 115.8(2) .
N4 C22 S2 122.25(17) .
C21 C22 S2 121.95(18) .
C33 S3 Cu1 115.94(9) .
C33 N5 C29 125.4(2) .
C33 N5 H5B 117.3 .
C29 N5 H5B 117.3 .
C28 N6 C24 118.6(3) .
C24 C23 H23A 109.5 .
C24 C23 H23B 109.5 .
H23A C23 H23B 109.5 .
C24 C23 H23C 109.5 .
H23A C23 H23C 109.5 .
H23B C23 H23C 109.5 .
N6 C24 C25 121.2(3) .
N6 C24 C23 116.1(3) .
C25 C24 C23 122.7(3) .
C26 C25 C24 119.3(3) .
C26 C25 H25A 120.4 .
C24 C25 H25A 120.4 .
C25 C26 C27 120.4(3) .
C25 C26 H26A 119.8 .
C27 C26 H26A 119.8 .
C26 C27 C28 116.6(4) .
C26 C27 H27A 121.7 .
C28 C27 H27A 121.7 .
N6 C28 C27 123.9(3) .
N6 C28 C29 114.1(2) .
C27 C28 C29 121.9(3) .
N5 C29 C30 118.4(3) .
N5 C29 C28 114.2(2) .
C30 C29 C28 127.4(3) .
C29 C30 C31 118.7(3) .
C29 C30 H30A 120.6 .
C31 C30 H30A 120.6 .
C32 C31 C30 121.1(3) .
C32 C31 H31A 119.4 .
C30 C31 H31A 119.4 .
C31 C32 C33 120.3(3) .
C31 C32 H32A 119.9 .
C33 C32 H32A 119.9 .
N5 C33 C32 115.8(2) .
N5 C33 S3 120.40(18) .
C32 C33 S3 123.8(2) .
F13 P1 F14' 146.2(10) .
F13 P1 F12' 113.3(9) .
F14' P1 F12' 100.2(10) .
F13 P1 F15 94.9(7) .
F14' P1 F15 51.4(7) .
F12' P1 F15 151.4(8) .
F13 P1 F12 91.7(7) .
F14' P1 F12 121.9(10) .
F15 P1 F12 173.2(7) .
F13 P1 F10 88.3(5) .
F14' P1 F10 88.8(4) .
F12' P1 F10 86.9(3) .
F15 P1 F10 89.4(3) .
F12 P1 F10 89.5(4) .
F13 P1 F11 94.6(5) .
F14' P1 F11 89.1(4) .
F12' P1 F11 91.4(3) .
F15 P1 F11 91.0(3) .
F12 P1 F11 89.8(4) .
F10 P1 F11 177.05(19) .
F14' P1 F13' 170.6(10) .
F12' P1 F13' 89.0(9) .
F15 P1 F13' 119.5(8) .
F12 P1 F13' 67.2(7) .
F10 P1 F13' 93.8(7) .
F11 P1 F13' 88.5(7) .
F13 P1 F15' 57.5(6) .
F14' P1 F15' 89.2(9) .
F12' P1 F15' 170.5(8) .
F12 P1 F15' 148.7(6) .
F10 P1 F15' 95.0(6) .
F11 P1 F15' 87.1(6) .
F13' P1 F15' 81.6(7) .
F13 P1 F14 175.9(6) .
F12' P1 F14 63.3(7) .
F15 P1 F14 88.4(6) .
F12 P1 F14 84.9(5) .
F10 P1 F14 89.2(3) .
F11 P1 F14 87.9(4) .
F13' P1 F14 151.9(7) .
F15' P1 F14 126.0(6) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N2 2.1064(19) .
Cu1 N1 2.112(2) .
Cu1 S2 2.2218(8) .
Cu1 S3 2.2642(7) .
S1 C11 1.782(3) .
S1 S1 2.0297(14) 2
N1 C6 1.345(3) .
N1 C2 1.345(3) .
N2 C11 1.336(3) .
N2 C7 1.345(3) .
C1 C2 1.506(4) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C3 1.391(4) .
C3 C4 1.379(4) .
C3 H3A 0.9500 .
C4 C5 1.384(4) .
C4 H4A 0.9500 .
C5 C6 1.386(3) .
C5 H5A 0.9500 .
C6 C7 1.490(3) .
C7 C8 1.392(4) .
C8 C9 1.386(4) .
C8 H8A 0.9500 .
C9 C10 1.375(4) .
C9 H9A 0.9500 .
C10 C11 1.387(4) .
C10 H10A 0.9500 .
S2 C22 1.688(2) .
N3 C17 1.339(3) .
N3 C13 1.340(3) .
N4 C22 1.357(3) .
N4 C18 1.364(3) .
N4 H4B 0.8800 .
C12 C13 1.503(4) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.390(4) .
C14 C15 1.375(5) .
C14 H14A 0.9500 .
C15 C16 1.379(4) .
C15 H15A 0.9500 .
C16 C17 1.387(4) .
C16 H16A 0.9500 .
C17 C18 1.476(3) .
C18 C19 1.366(3) .
C19 C20 1.407(4) .
C19 H19A 0.9500 .
C20 C21 1.353(4) .
C20 H20A 0.9500 .
C21 C22 1.411(3) .
C21 H21A 0.9500 .
S3 C33 1.695(3) .
N5 C33 1.353(3) .
N5 C29 1.362(3) .
N5 H5B 0.8800 .
N6 C28 1.330(4) .
N6 C24 1.342(4) .
C23 C24 1.488(5) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C25 1.394(5) .
C25 C26 1.367(6) .
C25 H25A 0.9500 .
C26 C27 1.385(5) .
C26 H26A 0.9500 .
C27 C28 1.391(4) .
C27 H27A 0.9500 .
C28 C29 1.478(4) .
C29 C30 1.369(4) .
C30 C31 1.402(5) .
C30 H30A 0.9500 .
C31 C32 1.363(4) .
C31 H31A 0.9500 .
C32 C33 1.411(3) .
C32 H32A 0.9500 .
P1 F13 1.481(8) .
P1 F14' 1.509(8) .
P1 F12' 1.513(9) .
P1 F15 1.531(6) .
P1 F12 1.563(7) .
P1 F10 1.573(3) .
P1 F11 1.576(2) .
P1 F13' 1.587(11) .
P1 F15' 1.604(10) .
P1 F14 1.634(7) .
