#------------------------------------------------------------------------------
#$Date: 2016-03-22 14:03:27 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178984 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/07/4120766.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_4120766
loop_
_publ_author_name
'Tatsuki Morimoto'
'Chiaki Nishiura'
'Marina Tanaka'
'Jana Rohacova'
'Yuki Nakagawa'
'Yusuke Funada'
'Kazuhide Koike'
'Youhei Yamamoto'
'Sayaka Shishido'
'Tatsuhiro Kojima'
'Takuro Saeki'
'Tomoji Ozeki'
'Osamu Ishitani'
_publ_section_title
;
 Ring-Shaped Re(I) Multinuclear Complexes with Unique Photofunctional
 Properties
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13266
_journal_page_last               13269
_journal_paper_doi               10.1021/ja406144h
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety
'C80 H72 N4 O4 P4 Re2 2+, (F6 P -)2, 2(C2 H3 N)'
_chemical_formula_sum            'C84 H78 F12 N6 O4 P6 Re2'
_chemical_formula_weight         2021.74
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.234(1)
_cell_angle_beta                 93.668(1)
_cell_angle_gamma                112.633(1)
_cell_formula_units_Z            1
_cell_length_a                   11.0295(2)
_cell_length_b                   12.7894(2)
_cell_length_c                   16.0576(3)
_cell_measurement_reflns_used    6434
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.40
_cell_measurement_theta_min      1.95
_cell_volume                     2035.44(6)
_computing_cell_refinement       HKL2000
_computing_data_collection       CrystalClear
_computing_data_reduction        HKL2000
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       'oscillation, ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku UltraX18 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19512
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         29.40
_diffrn_reflns_theta_min         1.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.171
_exptl_absorpt_correction_T_max  0.6190
_exptl_absorpt_correction_T_min  0.5725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_description       prism
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.338
_refine_diff_density_min         -2.432
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         10897
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0381
_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)+(0.0524P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.0969
_reflns_number_gt                10095
_reflns_number_total             10897
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ja406144h_si_003_1.cif
_cod_data_source_block           R2b
_cod_database_code               4120766
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Re1 Re 0.056973(10) -0.077489(8) 0.185292(7) 0.02050(5) Uani 1 1 d .
P1 P -0.03562(8) 0.05045(7) 0.26072(5) 0.02151(15) Uani 1 1 d .
P2 P -0.12289(8) 0.22417(7) -0.10595(5) 0.02082(15) Uani 1 1 d .
C1 C 0.1988(3) 0.0531(3) 0.1605(2) 0.0229(6) Uani 1 1 d .
O1 O 0.2803(2) 0.13179(19) 0.14401(16) 0.0301(5) Uani 1 1 d .
C2 C -0.0477(3) -0.0853(3) 0.0836(2) 0.0230(6) Uani 1 1 d .
O2 O -0.1171(2) -0.0957(2) 0.02319(15) 0.0277(5) Uani 1 1 d .
N1 N -0.0962(3) -0.2193(2) 0.22321(19) 0.0264(6) Uani 1 1 d .
N2 N 0.1499(3) -0.0980(2) 0.30105(17) 0.0256(5) Uani 1 1 d .
C3 C -0.2190(4) -0.2781(3) 0.1790(3) 0.0368(8) Uani 1 1 d .
H3 H -0.2398 -0.2585 0.1272 0.044 Uiso 1 1 calc R
C4 C -0.3159(4) -0.3658(3) 0.2061(3) 0.0493(11) Uani 1 1 d .
H4 H -0.4019 -0.4061 0.1736 0.059 Uiso 1 1 calc R
C5 C -0.2853(5) -0.3942(4) 0.2822(3) 0.0528(12) Uani 1 1 d .
H5 H -0.3506 -0.4540 0.3023 0.063 Uiso 1 1 calc R
C6 C -0.1619(5) -0.3363(3) 0.3273(3) 0.0432(9) Uani 1 1 d .
H6 H -0.1401 -0.3551 0.3793 0.052 Uiso 1 1 calc R
C7 C -0.0664(4) -0.2484(3) 0.2966(2) 0.0328(7) Uani 1 1 d .
C8 C 0.0715(4) -0.1816(3) 0.3402(2) 0.0322(7) Uani 1 1 d .
C9 C 0.1232(5) -0.2033(3) 0.4134(3) 0.0454(10) Uani 1 1 d .
H9 H 0.0672 -0.2604 0.4404 0.054 Uiso 1 1 calc R
C10 C 0.2553(5) -0.1425(4) 0.4468(3) 0.0537(12) Uani 1 1 d .
H10 H 0.2909 -0.1560 0.4973 0.064 Uiso 1 1 calc R
C11 C 0.3362(5) -0.0600(4) 0.4049(3) 0.0455(10) Uani 1 1 d .
H11 H 0.4284 -0.0187 0.4251 0.055 Uiso 1 1 calc R
C12 C 0.2791(4) -0.0401(3) 0.3337(2) 0.0331(8) Uani 1 1 d .
H12 H 0.3338 0.0174 0.3064 0.040 Uiso 1 1 calc R
C13 C -0.1635(4) -0.0217(3) 0.3236(2) 0.0281(7) Uani 1 1 d .
C14 C -0.2982(4) -0.0723(4) 0.2909(3) 0.0389(9) Uani 1 1 d .
H14 H -0.3270 -0.0637 0.2365 0.047 Uiso 1 1 calc R
C15 C -0.3905(4) -0.1353(4) 0.3378(3) 0.0481(10) Uani 1 1 d .
H15 H -0.4823 -0.1686 0.3154 0.058 Uiso 1 1 calc R
C16 C -0.3507(5) -0.1496(4) 0.4156(3) 0.0522(11) Uani 1 1 d .
H16 H -0.4146 -0.1934 0.4468 0.063 Uiso 1 1 calc R
C17 C -0.2185(5) -0.1007(4) 0.4487(3) 0.0464(10) Uani 1 1 d .
H17 H -0.1910 -0.1104 0.5030 0.056 Uiso 1 1 calc R
C18 C -0.1243(4) -0.0369(3) 0.4029(2) 0.0374(8) Uani 1 1 d .
H18 H -0.0328 -0.0037 0.4260 0.045 Uiso 1 1 calc R
C19 C 0.0699(3) 0.1850(3) 0.3367(2) 0.0238(6) Uani 1 1 d .
C20 C 0.0115(4) 0.2573(3) 0.3769(2) 0.0286(7) Uani 1 1 d .
H20 H -0.0821 0.2335 0.3674 0.034 Uiso 1 1 calc R
C21 C 0.0912(4) 0.3629(3) 0.4303(2) 0.0349(8) Uani 1 1 d .
H21 H 0.0516 0.4123 0.4561 0.042 Uiso 1 1 calc R
C22 C 0.2267(4) 0.3982(3) 0.4469(2) 0.0367(8) Uani 1 1 d .
H22 H 0.2799 0.4707 0.4842 0.044 Uiso 1 1 calc R
C23 C 0.2851(4) 0.3267(3) 0.4084(2) 0.0363(8) Uani 1 1 d .
H23 H 0.3784 0.3498 0.4199 0.044 Uiso 1 1 calc R
C24 C 0.2066(4) 0.2212(3) 0.3528(2) 0.0305(7) Uani 1 1 d .
H24 H 0.2471 0.1734 0.3257 0.037 Uiso 1 1 calc R
C25 C -0.0676(3) 0.3552(3) -0.1495(2) 0.0262(6) Uani 1 1 d .
C26 C 0.0597(4) 0.4400(3) -0.1249(2) 0.0301(7) Uani 1 1 d .
H26 H 0.1147 0.4375 -0.0780 0.036 Uiso 1 1 calc R
C27 C 0.1083(4) 0.5301(3) -0.1690(3) 0.0374(8) Uani 1 1 d .
H27 H 0.1963 0.5876 -0.1523 0.045 Uiso 1 1 calc R
C28 C 0.0278(4) 0.5348(3) -0.2366(3) 0.0405(9) Uani 1 1 d .
H28 H 0.0610 0.5950 -0.2669 0.049 Uiso 1 1 calc R
C29 C -0.1013(4) 0.4519(3) -0.2604(3) 0.0406(9) Uani 1 1 d .
H29 H -0.1573 0.4566 -0.3059 0.049 Uiso 1 1 calc R
C30 C -0.1493(4) 0.3609(3) -0.2173(2) 0.0312(7) Uani 1 1 d .
H30 H -0.2372 0.3033 -0.2341 0.037 Uiso 1 1 calc R
C31 C -0.2948(3) 0.1989(3) -0.0936(2) 0.0260(6) Uani 1 1 d .
C32 C -0.3936(4) 0.0876(3) -0.1065(2) 0.0320(7) Uani 1 1 d .
H32 H -0.3765 0.0227 -0.1322 0.038 Uiso 1 1 calc R
C33 C -0.5177(4) 0.0707(3) -0.0822(3) 0.0399(9) Uani 1 1 d .
H33 H -0.5844 -0.0058 -0.0904 0.048 Uiso 1 1 calc R
C34 C -0.5443(4) 0.1651(4) -0.0459(3) 0.0418(9) Uani 1 1 d .
H34 H -0.6281 0.1533 -0.0280 0.050 Uiso 1 1 calc R
C35 C -0.4485(4) 0.2762(4) -0.0359(3) 0.0415(9) Uani 1 1 d .
H35 H -0.4680 0.3408 -0.0133 0.050 Uiso 1 1 calc R
C36 C -0.3237(4) 0.2943(3) -0.0587(2) 0.0336(7) Uani 1 1 d .
H36 H -0.2579 0.3711 -0.0509 0.040 Uiso 1 1 calc R
C37 C -0.1255(3) 0.1013(3) 0.1885(2) 0.0240(6) Uani 1 1 d .
H37A H -0.1932 0.0330 0.1478 0.029 Uiso 1 1 calc R
H37B H -0.1728 0.1416 0.2226 0.029 Uiso 1 1 calc R
C38 C -0.0368(3) 0.1839(3) 0.1374(2) 0.0234(6) Uani 1 1 d .
H38A H 0.0064 0.2634 0.1736 0.028 Uiso 1 1 calc R
H38B H 0.0336 0.1583 0.1200 0.028 Uiso 1 1 calc R
C39 C -0.1212(3) 0.1843(3) 0.0580(2) 0.0247(6) Uani 1 1 d .
H39A H -0.1974 0.2007 0.0761 0.030 Uiso 1 1 calc R
H39B H -0.1572 0.1057 0.0202 0.030 Uiso 1 1 calc R
C40 C -0.0460(3) 0.2730(2) 0.0064(2) 0.0232(6) Uani 1 1 d .
H40A H 0.0478 0.2825 0.0103 0.028 Uiso 1 1 calc R
H40B H -0.0474 0.3492 0.0307 0.028 Uiso 1 1 calc R
P03 P 0.62755(10) 0.27289(9) 0.35519(7) 0.0358(2) Uani 1 1 d .
F01 F 0.4876(3) 0.2065(3) 0.2971(2) 0.0779(9) Uani 1 1 d .
F02 F 0.6066(4) 0.3895(2) 0.3651(2) 0.0803(10) Uani 1 1 d .
F03 F 0.6506(4) 0.1574(3) 0.3474(2) 0.0752(10) Uani 1 1 d .
F04 F 0.5570(3) 0.2493(3) 0.4368(2) 0.0780(10) Uani 1 1 d .
F05 F 0.7670(3) 0.3412(3) 0.4148(2) 0.0887(11) Uani 1 1 d .
F06 F 0.6978(4) 0.2953(3) 0.2733(2) 0.0825(10) Uani 1 1 d .
C41 C 0.3427(5) 0.4010(4) 0.2021(3) 0.0565(11) Uani 1 1 d .
C42 C 0.3302(4) 0.4069(3) 0.1120(3) 0.0477(10) Uani 1 1 d .
N3 N 0.3196(4) 0.4121(4) 0.0422(3) 0.0606(10) Uani 1 1 d .
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'
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'
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'
Re Re -1.0185 7.2310 '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'
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
C2 Re1 C1 88.57(13) .
C2 Re1 N1 95.29(12) .
C1 Re1 N1 175.71(11) .
C2 Re1 N2 170.05(12) .
C1 Re1 N2 101.15(12) .
N1 Re1 N2 75.08(11) .
C2 Re1 P1 87.46(9) .
C1 Re1 P1 90.81(9) .
N1 Re1 P1 87.49(7) .
N2 Re1 P1 94.51(7) .
C2 Re1 P2 89.54(9) 2
C1 Re1 P2 95.31(9) 2
N1 Re1 P2 86.62(7) 2
N2 Re1 P2 87.40(7) 2
P1 Re1 P2 173.12(3) 2
C19 P1 C37 102.18(14) .
C19 P1 C13 102.47(16) .
C37 P1 C13 102.32(15) .
C19 P1 Re1 121.35(10) .
C37 P1 Re1 113.07(10) .
C13 P1 Re1 113.16(10) .
C31 P2 C25 102.61(14) .
C31 P2 C40 100.32(15) .
C25 P2 C40 105.27(14) .
C31 P2 Re1 123.60(11) 2
C25 P2 Re1 111.03(10) 2
C40 P2 Re1 112.10(9) 2
O1 C1 Re1 177.7(3) .
O2 C2 Re1 175.9(3) .
C3 N1 C7 118.6(3) .
C3 N1 Re1 123.7(2) .
C7 N1 Re1 117.6(2) .
C12 N2 C8 118.2(3) .
C12 N2 Re1 124.9(2) .
C8 N2 Re1 116.8(2) .
N1 C3 C4 122.4(4) .
N1 C3 H3 118.8 .
C4 C3 H3 118.8 .
C3 C4 C5 118.7(4) .
C3 C4 H4 120.7 .
C5 C4 H4 120.7 .
C6 C5 C4 119.7(4) .
C6 C5 H5 120.1 .
C4 C5 H5 120.1 .
C5 C6 C7 119.4(4) .
C5 C6 H6 120.3 .
C7 C6 H6 120.3 .
N1 C7 C6 121.1(4) .
N1 C7 C8 115.3(3) .
C6 C7 C8 123.6(4) .
N2 C8 C9 120.9(4) .
N2 C8 C7 115.2(3) .
C9 C8 C7 123.9(4) .
C10 C9 C8 120.3(4) .
C10 C9 H9 119.9 .
C8 C9 H9 119.9 .
C9 C10 C11 118.7(4) .
C9 C10 H10 120.7 .
C11 C10 H10 120.7 .
C12 C11 C10 118.6(4) .
C12 C11 H11 120.7 .
C10 C11 H11 120.7 .
N2 C12 C11 123.2(4) .
N2 C12 H12 118.4 .
C11 C12 H12 118.4 .
C18 C13 C14 118.6(3) .
C18 C13 P1 118.9(3) .
C14 C13 P1 122.2(3) .
C15 C14 C13 120.2(4) .
C15 C14 H14 119.9 .
C13 C14 H14 119.9 .
C16 C15 C14 120.7(4) .
C16 C15 H15 119.7 .
C14 C15 H15 119.7 .
C15 C16 C17 120.0(4) .
C15 C16 H16 120.0 .
C17 C16 H16 120.0 .
C16 C17 C18 120.3(4) .
C16 C17 H17 119.9 .
C18 C17 H17 119.9 .
C13 C18 C17 120.3(4) .
C13 C18 H18 119.9 .
C17 C18 H18 119.9 .
C24 C19 C20 118.9(3) .
C24 C19 P1 122.1(2) .
C20 C19 P1 119.0(3) .
C21 C20 C19 119.6(3) .
C21 C20 H20 120.2 .
C19 C20 H20 120.2 .
C22 C21 C20 121.4(3) .
C22 C21 H21 119.3 .
C20 C21 H21 119.3 .
C21 C22 C23 119.4(3) .
C21 C22 H22 120.3 .
C23 C22 H22 120.3 .
C22 C23 C24 119.9(3) .
C22 C23 H23 120.0 .
C24 C23 H23 120.0 .
C19 C24 C23 120.8(3) .
C19 C24 H24 119.6 .
C23 C24 H24 119.6 .
C26 C25 C30 119.6(3) .
C26 C25 P2 121.0(2) .
C30 C25 P2 118.8(3) .
C25 C26 C27 120.4(3) .
C25 C26 H26 119.8 .
C27 C26 H26 119.8 .
C28 C27 C26 119.9(4) .
C28 C27 H27 120.1 .
C26 C27 H27 120.1 .
C27 C28 C29 120.2(3) .
C27 C28 H28 119.9 .
C29 C28 H28 119.9 .
C28 C29 C30 119.9(3) .
C28 C29 H29 120.1 .
C30 C29 H29 120.1 .
C25 C30 C29 120.0(4) .
C25 C30 H30 120.0 .
C29 C30 H30 120.0 .
C32 C31 C36 119.0(3) .
C32 C31 P2 121.8(2) .
C36 C31 P2 118.6(3) .
C31 C32 C33 120.3(3) .
C31 C32 H32 119.8 .
C33 C32 H32 119.8 .
C34 C33 C32 120.2(4) .
C34 C33 H33 119.9 .
C32 C33 H33 119.9 .
C35 C34 C33 119.8(3) .
C35 C34 H34 120.1 .
C33 C34 H34 120.1 .
C34 C35 C36 120.6(3) .
C34 C35 H35 119.7 .
C36 C35 H35 119.7 .
C35 C36 C31 120.0(3) .
C35 C36 H36 120.0 .
C31 C36 H36 120.0 .
C38 C37 P1 114.3(2) .
C38 C37 H37A 108.7 .
P1 C37 H37A 108.7 .
C38 C37 H37B 108.7 .
P1 C37 H37B 108.7 .
H37A C37 H37B 107.6 .
C39 C38 C37 109.5(3) .
C39 C38 H38A 109.8 .
C37 C38 H38A 109.8 .
C39 C38 H38B 109.8 .
C37 C38 H38B 109.8 .
H38A C38 H38B 108.2 .
C38 C39 C40 114.4(3) .
C38 C39 H39A 108.7 .
C40 C39 H39A 108.7 .
C38 C39 H39B 108.7 .
C40 C39 H39B 108.7 .
H39A C39 H39B 107.6 .
C39 C40 P2 110.2(2) .
C39 C40 H40A 109.6 .
P2 C40 H40A 109.6 .
C39 C40 H40B 109.6 .
P2 C40 H40B 109.6 .
H40A C40 H40B 108.1 .
F03 P03 F02 178.7(2) .
F03 P03 F01 91.74(19) .
F02 P03 F01 89.44(18) .
F03 P03 F06 89.1(2) .
F02 P03 F06 91.54(18) .
F01 P03 F06 90.6(2) .
F03 P03 F04 90.40(17) .
F02 P03 F04 88.96(18) .
F01 P03 F04 89.3(2) .
F06 P03 F04 179.46(19) .
F03 P03 F05 89.14(19) .
F02 P03 F05 89.67(19) .
F01 P03 F05 178.84(19) .
F06 P03 F05 90.2(2) .
F04 P03 F05 90.0(2) .
N3 C42 C41 179.3(5) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re1 C2 1.903(3) .
Re1 C1 1.924(3) .
Re1 N1 2.163(3) .
Re1 N2 2.171(3) .
Re1 P1 2.4346(7) .
Re1 P2 2.4474(7) 2
P1 C19 1.826(3) .
P1 C37 1.835(3) .
P1 C13 1.837(3) .
P2 C31 1.828(3) .
P2 C25 1.831(3) .
P2 C40 1.834(3) .
P2 Re1 2.4474(7) 2
C1 O1 1.149(4) .
C2 O2 1.151(4) .
N1 C3 1.344(5) .
N1 C7 1.355(4) .
N2 C12 1.345(5) .
N2 C8 1.373(4) .
C3 C4 1.379(5) .
C3 H3 0.9500 .
C4 C5 1.391(7) .
C4 H4 0.9500 .
C5 C6 1.354(7) .
C5 H5 0.9500 .
C6 C7 1.403(5) .
C6 H6 0.9500 .
C7 C8 1.478(5) .
C8 C9 1.391(5) .
C9 C10 1.376(7) .
C9 H9 0.9500 .
C10 C11 1.403(7) .
C10 H10 0.9500 .
C11 C12 1.379(5) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C18 1.388(5) .
C13 C14 1.393(5) .
C14 C15 1.391(6) .
C14 H14 0.9500 .
C15 C16 1.364(6) .
C15 H15 0.9500 .
C16 C17 1.371(7) .
C16 H16 0.9500 .
C17 C18 1.395(5) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C24 1.387(5) .
C19 C20 1.409(4) .
C20 C21 1.383(5) .
C20 H20 0.9500 .
C21 C22 1.377(5) .
C21 H21 0.9500 .
C22 C23 1.391(5) .
C22 H22 0.9500 .
C23 C24 1.393(5) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C26 1.382(5) .
C25 C30 1.398(5) .
C26 C27 1.406(4) .
C26 H26 0.9500 .
C27 C28 1.383(6) .
C27 H27 0.9500 .
C28 C29 1.386(6) .
C28 H28 0.9500 .
C29 C30 1.405(5) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C32 1.388(5) .
C31 C36 1.408(4) .
C32 C33 1.395(5) .
C32 H32 0.9500 .
C33 C34 1.389(6) .
C33 H33 0.9500 .
C34 C35 1.379(6) .
C34 H34 0.9500 .
C35 C36 1.390(5) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 C38 1.537(4) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.532(4) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.536(4) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
P03 F03 1.577(3) .
P03 F02 1.577(3) .
P03 F01 1.581(3) .
P03 F06 1.583(3) .
P03 F04 1.583(3) .
P03 F05 1.589(3) .
C41 C42 1.462(7) .
C42 N3 1.135(6) .
