#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:15:45 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180175 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/71/7107101.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_7107101
loop_
_publ_author_name
'Tanushree Ganguly'
'Benjamin B. Kasten'
'Dejan-Kresimir Bucar'
'Leonard R. MacGillivray'
'Clifford E. Berkman'
'Paul D. Benny'
_publ_section_title
;
 The hydrazide/hydrazone click reaction as a biomolecule labeling strategy
 for M(CO)3 (M = Re, 99mTc) radiopharmaceuticals
;
_journal_name_full               Chem.Commun.
_journal_page_first              12846
_journal_paper_doi               10.1039/c1cc15451f
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C24 H20 N6 O6 Re, 1.5(C6 H6), C F3 O3 S'
_chemical_formula_sum            'C34 H29 F3 N6 O9 Re S'
_chemical_formula_weight         940.89
_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_date             2010-04-08T02:13:51-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                92.749(5)
_cell_angle_beta                 109.576(5)
_cell_angle_gamma                101.608(5)
_cell_formula_units_Z            2
_cell_length_a                   10.9711(12)
_cell_length_b                   11.6456(13)
_cell_length_c                   15.6740(17)
_cell_measurement_reflns_used    8591
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      1.00
_cell_volume                     1833.7(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo, Scalepack (Otwinowski & Minor, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      125(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12482
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    3.447
_exptl_absorpt_correction_T_max  0.6085
_exptl_absorpt_correction_T_min  0.5176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             930
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.78
_refine_diff_density_min         -1.39
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         6421
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0368P)²+1.8233P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0572
_refine_ls_wR_factor_ref         0.0578
_reflns_number_gt                6199
_reflns_number_total             6421
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c1cc15451f.txt
_cod_data_source_block           1
_cod_original_cell_volume        1833.7(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7107101
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2177(3) -0.0175(3) 0.0986(2) 0.0183(5) Uani 1 1 d U . .
C2 C 0.1007(3) 0.1555(3) 0.1207(2) 0.0189(6) Uani 1 1 d U . .
C3 C 0.1550(3) 0.1270(3) -0.0327(2) 0.0197(6) Uani 1 1 d U . .
C4 C 0.4717(3) 0.1492(2) 0.0022(2) 0.0199(6) Uani 1 1 d . . .
C5 C 0.5965(3) 0.1696(3) -0.0026(2) 0.0232(6) Uani 1 1 d . . .
C6 C 0.7062(3) 0.2032(3) 0.0776(2) 0.0266(7) Uani 1 1 d . . .
C7 C 0.6856(3) 0.2127(3) 0.1594(2) 0.0234(6) Uani 1 1 d . . .
C8 C 0.5569(3) 0.1892(2) 0.1605(2) 0.0183(6) Uani 1 1 d . . .
C9 C 0.5318(3) 0.1877(3) 0.24880(19) 0.0189(6) Uani 1 1 d . . .
C10 C 0.3939(3) 0.3254(2) 0.2678(2) 0.0201(6) Uani 1 1 d . . .
C11 C 0.3917(3) 0.3982(2) 0.1912(2) 0.0185(6) Uani 1 1 d . . .
C12 C 0.4465(3) 0.5182(3) 0.2063(2) 0.0251(7) Uani 1 1 d . . .
C13 C 0.4378(3) 0.5819(3) 0.1328(2) 0.0281(7) Uani 1 1 d . . .
C14 C 0.3738(3) 0.5228(3) 0.0457(2) 0.0267(7) Uani 1 1 d . . .
C15 C 0.3212(3) 0.4030(3) 0.0345(2) 0.0223(6) Uani 1 1 d . . .
C16 C 0.3440(3) 0.1183(2) 0.29823(19) 0.0173(6) Uani 1 1 d . . .
C17 C 0.4253(3) 0.1423(2) 0.3999(2) 0.0184(6) Uani 1 1 d . . .
C18 C 0.2374(3) -0.1076(2) 0.4504(2) 0.0203(6) Uani 1 1 d . . .
C19 C 0.1222(3) -0.2056(2) 0.4041(2) 0.0201(6) Uani 1 1 d . . .
C20 C 0.0696(3) -0.2813(3) 0.4555(2) 0.0269(7) Uani 1 1 d . . .
C21 C -0.0413(3) -0.3725(3) 0.4142(2) 0.0298(7) Uani 1 1 d . . .
C22 C -0.0981(3) -0.3863(3) 0.3200(2) 0.0281(7) Uani 1 1 d . . .
C23 C -0.0482(3) -0.3143(3) 0.2661(2) 0.0280(7) Uani 1 1 d . . .
C24 C 0.0622(3) -0.2235(3) 0.3088(2) 0.0259(7) Uani 1 1 d . . .
C25 C 0.7920(4) 0.9609(3) 0.3371(3) 0.0368(8) Uani 1 1 d . . .
C26A C 0.0963(5) 0.3941(7) 0.3224(3) 0.0315(17) Uani 0.633(11) 1 d PG A 2
C26B C 0.0931(11) 0.3520(14) 0.3326(7) 0.0315(17) Uani 0.367(11) 1 d PG A 1
C27A C 0.0979(7) 0.2893(4) 0.3613(6) 0.0347(19) Uani 0.633(11) 1 d PG A 2
C27B C 0.1405(13) 0.2783(7) 0.3968(10) 0.0347(19) Uani 0.367(11) 1 d PG A 1
C28A C 0.2003(10) 0.2846(6) 0.4415(6) 0.045(3) Uani 0.633(11) 1 d PG A 2
C28B C 0.2570(14) 0.3214(12) 0.4713(8) 0.045(3) Uani 0.367(11) 1 d PG A 1
C29A C 0.3011(7) 0.3847(9) 0.4830(3) 0.047(3) Uani 0.633(11) 1 d PG A 2
C29B C 0.3260(10) 0.4381(14) 0.4814(7) 0.047(3) Uani 0.367(11) 1 d PG A 1
C30A C 0.2996(6) 0.4895(6) 0.4442(5) 0.048(2) Uani 0.633(11) 1 d PG A 2
C30B C 0.2786(17) 0.5118(8) 0.4172(12) 0.048(2) Uani 0.367(11) 1 d PG A 1
C31A C 0.1972(8) 0.4942(4) 0.3639(5) 0.0362(19) Uani 0.633(11) 1 d PG A 2
C31B C 0.1622(19) 0.4687(12) 0.3428(9) 0.0362(19) Uani 0.367(11) 1 d PG A 1
C32 C 0.0685(3) 0.5720(3) 0.0826(2) 0.0308(7) Uani 1 1 d . . .
C33 C 0.0189(4) 0.6209(3) 0.0022(3) 0.0341(8) Uani 1 1 d . . .
C34 C -0.0491(4) 0.5488(3) -0.0793(3) 0.0370(8) Uani 1 1 d . . .
H4 H 0.3985 0.1279 -0.0517 0.024 Uiso 1 1 calc R . .
H4N H 0.416(3) 0.074(3) 0.5118(2) 0.023 Uiso 1 1 d D . .
H5 H 0.6077 0.1611 -0.0587 0.028 Uiso 1 1 calc R . .
H6 H 0.7919 0.2189 0.0761 0.032 Uiso 1 1 calc R . .
H7 H 0.7578 0.2348 0.2138 0.028 Uiso 1 1 calc R . .
H9A H 0.5964 0.2518 0.2924 0.023 Uiso 1 1 calc R . .
H9B H 0.5456 0.1142 0.2728 0.023 Uiso 1 1 calc R . .
H10A H 0.3163 0.3263 0.2842 0.024 Uiso 1 1 calc R . .
H10B H 0.4724 0.3595 0.3208 0.024 Uiso 1 1 calc R . .
H12 H 0.4892 0.5562 0.2657 0.03 Uiso 1 1 calc R . .
H13 H 0.4743 0.6628 0.142 0.034 Uiso 1 1 calc R . .
H14 H 0.3664 0.5634 -0.0049 0.032 Uiso 1 1 calc R . .
H15 H 0.2792 0.3636 -0.0244 0.027 Uiso 1 1 calc R . .
H16A H 0.3409 0.0379 0.2765 0.021 Uiso 1 1 calc R . .
H16B H 0.2536 0.1235 0.2897 0.021 Uiso 1 1 calc R . .
H18 H 0.284 -0.1028 0.5126 0.024 Uiso 1 1 calc R . .
H20 H 0.1096 -0.2704 0.5187 0.032 Uiso 1 1 calc R . .
H21 H -0.0765 -0.4229 0.4487 0.036 Uiso 1 1 calc R . .
H23 H -0.0879 -0.3266 0.2029 0.034 Uiso 1 1 calc R . .
H24 H 0.0971 -0.1736 0.2739 0.031 Uiso 1 1 calc R . .
H26A H 0.0278 0.3972 0.2687 0.038 Uiso 0.633(11) 1 calc PR A 2
H26B H 0.0152 0.3231 0.2828 0.038 Uiso 0.367(11) 1 calc PR A 1
H27A H 0.0304 0.2223 0.3335 0.042 Uiso 0.633(11) 1 calc PR A 2
H27B H 0.0943 0.2002 0.39 0.042 Uiso 0.367(11) 1 calc PR A 1
H28A H 0.2013 0.2145 0.4675 0.054 Uiso 0.633(11) 1 calc PR A 2
H28B H 0.2887 0.2721 0.5142 0.054 Uiso 0.367(11) 1 calc PR A 1
H29A H 0.3696 0.3816 0.5367 0.056 Uiso 0.633(11) 1 calc PR A 2
H29B H 0.404 0.467 0.5312 0.056 Uiso 0.367(11) 1 calc PR A 1
H30A H 0.367 0.5565 0.4719 0.057 Uiso 0.633(11) 1 calc PR A 2
H30B H 0.3248 0.5899 0.424 0.057 Uiso 0.367(11) 1 calc PR A 1
H31A H 0.1961 0.5643 0.3379 0.043 Uiso 0.633(11) 1 calc PR A 2
H31B H 0.1305 0.518 0.2998 0.043 Uiso 0.367(11) 1 calc PR A 1
H32 H 0.1141 0.6204 0.1378 0.037 Uiso 1 1 calc R . .
H33 H 0.0317 0.7025 0.0035 0.041 Uiso 1 1 calc R . .
H34 H -0.0823 0.5822 -0.1326 0.044 Uiso 1 1 calc R . .
N1 N 0.4508(2) 0.1589(2) 0.08270(16) 0.0165(5) Uani 1 1 d . . .
N2 N 0.3948(2) 0.1995(2) 0.24074(16) 0.0161(5) Uani 1 1 d . . .
N3 N 0.3280(2) 0.3406(2) 0.10519(17) 0.0178(5) Uani 1 1 d . . .
N4 N 0.3802(2) 0.0622(2) 0.44908(16) 0.0192(5) Uani 1 1 d D . .
N5 N 0.2729(2) -0.0288(2) 0.40355(16) 0.0191(5) Uani 1 1 d . . .
N7 N -0.2156(3) -0.4829(3) 0.2738(2) 0.0396(8) Uani 1 1 d . . .
O1 O 0.1933(2) -0.11734(18) 0.10308(16) 0.0285(5) Uani 1 1 d U . .
O2 O 0.0067(2) 0.1575(2) 0.13841(17) 0.0297(5) Uani 1 1 d U . .
O3 O 0.0921(2) 0.1167(2) -0.10897(15) 0.0319(5) Uani 1 1 d U . .
O4 O 0.5226(2) 0.22411(18) 0.43505(14) 0.0224(4) Uani 1 1 d . . .
O5 O -0.2653(3) -0.4945(2) 0.1910(2) 0.0500(7) Uani 1 1 d . . .
O6 O -0.2590(3) -0.5486(2) 0.3217(2) 0.0551(8) Uani 1 1 d . . .
O7 O 0.6265(4) 0.7620(2) 0.3169(2) 0.0582(9) Uani 1 1 d . . .
O8 O 0.5662(3) 0.9006(3) 0.20627(17) 0.0451(7) Uani 1 1 d . . .
O9 O 0.5674(2) 0.9419(2) 0.35925(15) 0.0299(5) Uani 1 1 d . . .
F1 F 0.8603(2) 0.9445(2) 0.42166(16) 0.0524(6) Uani 1 1 d . . .
F2 F 0.8017(2) 1.07782(18) 0.33710(16) 0.0415(5) Uani 1 1 d . . .
F3 F 0.8528(3) 0.9298(3) 0.2828(2) 0.0699(8) Uani 1 1 d . . .
S1 S 0.61814(9) 0.88070(7) 0.30037(5) 0.03076(19) Uani 1 1 d . . .
Re1 Re 0.258871(9) 0.150528(8) 0.095369(7) 0.01509(5) Uani 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 0 '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 0.006 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.231 '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
C1 Re1 N1 95.49(10) .
C1 Re1 N2 96.71(10) .
C1 Re1 N3 172.98(10) .
C2 Re1 C1 87.83(12) .
C2 Re1 C3 88.77(12) .
C2 Re1 N1 172.89(10) .
C2 Re1 N2 94.81(11) .
C2 Re1 N3 95.76(11) .
C3 Re1 C1 89.96(12) .
C3 Re1 N1 97.50(11) .
C3 Re1 N2 172.53(10) .
C3 Re1 N3 96.13(11) .
C4 C5 C6 118.9(3) .
C4 C5 H5 120.5 .
C4 N1 Re1 124.72(19) .
C5 C4 H4 118.8 .
C5 C6 H6 120.6 .
C6 C5 H5 120.5 .
C6 C7 C8 119.9(3) .
C6 C7 H7 120 .
C7 C6 C5 118.8(3) .
C7 C6 H6 120.6 .
C7 C8 C9 121.0(3) .
C8 C7 H7 120 .
C8 C9 H9A 108.7 .
C8 C9 H9B 108.7 .
C8 C9 N2 114.0(2) .
C8 N1 C4 118.6(2) .
C8 N1 Re1 116.20(19) .
C9 N2 C10 111.4(2) .
C9 N2 Re1 109.50(17) .
C10 N2 Re1 106.75(17) .
C11 C10 H10A 109.4 .
C11 C10 H10B 109.4 .
C11 C10 N2 111.0(2) .
C11 C12 C13 119.8(3) .
C11 C12 H12 120.1 .
C11 N3 Re1 115.73(19) .
C12 C11 C10 122.3(3) .
C12 C13 H13 120.7 .
C13 C12 H12 120.1 .
C13 C14 H14 120.4 .
C14 C13 C12 118.6(3) .
C14 C13 H13 120.7 .
C14 C15 H15 118.6 .
C15 C14 C13 119.1(3) .
C15 C14 H14 120.4 .
C15 N3 C11 118.4(2) .
C15 N3 Re1 125.7(2) .
C16 N2 C10 110.8(2) .
C16 N2 C9 109.3(2) .
C16 N2 Re1 109.00(16) .
C17 C16 H16A 108.5 .
C17 C16 H16B 108.5 .
C17 N4 H4N 120(2) .
C17 N4 N5 118.4(2) .
C18 N5 N4 117.4(2) .
C19 C18 H18 120.6 .
C19 C20 H20 119.4 .
C19 C24 H24 119.6 .
C20 C19 C18 119.6(3) .
C20 C19 C24 119.0(3) .
C20 C21 C22 117.9(3) .
C20 C21 H21 121.1 .
C21 C20 C19 121.2(3) .
C21 C20 H20 119.4 .
C21 C22 N7 119.3(3) .
C22 C21 H21 121.1 .
C22 C23 H23 120.9 .
C23 C22 C21 123.0(3) .
C23 C22 N7 117.7(3) .
C23 C24 C19 120.8(3) .
C23 C24 H24 119.6 .
C24 C19 C18 121.3(3) .
C24 C23 C22 118.2(3) .
C24 C23 H23 120.9 .
C26A C27A H27A 120 .
C26A C31A H31A 120 .
C26B C27B C28B 120 .
C26B C27B H27B 120 .
C26B C31B H31B 120 .
C27A C26A C31A 120 .
C27A C26A H26A 120 .
C27A C28A C29A 120 .
C27A C28A H28A 120 .
C27B C26B C31B 120 .
C27B C26B H26B 120 .
C27B C28B H28B 120 .
C28A C27A C26A 120 .
C28A C27A H27A 120 .
C28A C29A H29A 120 .
C28B C27B H27B 120 .
C28B C29B H29B 120 .
C29A C28A H28A 120 .
C29A C30A C31A 120 .
C29A C30A H30A 120 .
C29B C28B C27B 120 .
C29B C28B H28B 120 .
C29B C30B C31B 120 .
C29B C30B H30B 120 .
C30A C29A C28A 120 .
C30A C29A H29A 120 .
C30A C31A C26A 120 .
C30A C31A H31A 120 .
C30B C29B C28B 120 .
C30B C29B H29B 120 .
C30B C31B C26B 120 .
C30B C31B H31B 120 .
C31A C26A H26A 120 .
C31A C30A H30A 120 .
C31B C26B H26B 120 .
C31B C30B H30B 120 .
C32 C33 H33 119.9 .
C32 C34 C33 120.6(3) 2_565
C32 C34 H34 119.7 2_565
C33 C32 H32 120.5 .
C33 C34 H34 119.7 .
C34 C32 C33 119.1(3) 2_565
C34 C32 H32 120.5 2_565
C34 C33 C32 120.3(3) .
C34 C33 H33 119.9 .
H10A C10 H10B 108 .
H16A C16 H16B 107.5 .
H9A C9 H9B 107.6 .
N1 C4 C5 122.5(3) .
N1 C4 H4 118.8 .
N1 C8 C7 121.2(3) .
N1 C8 C9 117.6(2) .
N1 Re1 N2 78.58(9) .
N1 Re1 N3 80.30(9) .
N2 C10 H10A 109.4 .
N2 C10 H10B 109.4 .
N2 C16 C17 115.1(2) .
N2 C16 H16A 108.5 .
N2 C16 H16B 108.5 .
N2 C9 H9A 108.7 .
N2 C9 H9B 108.7 .
N3 C11 C10 116.4(2) .
N3 C11 C12 121.3(3) .
N3 C15 C14 122.7(3) .
N3 C15 H15 118.6 .
N3 Re1 N2 77.01(9) .
N4 C17 C16 113.2(2) .
N5 C18 C19 118.9(3) .
N5 C18 H18 120.6 .
N5 N4 H4N 121(2) .
O1 C1 Re1 178.0(3) .
O2 C2 Re1 178.0(3) .
O3 C3 Re1 177.7(3) .
O4 C17 C16 124.3(3) .
O4 C17 N4 122.5(3) .
O5 N7 C22 119.0(3) .
O5 N7 O6 123.2(3) .
O6 N7 C22 117.8(3) .
O7 S1 C25 103.46(19) .
O7 S1 O8 116.55(17) .
O7 S1 O9 115.39(18) .
O8 S1 C25 102.92(18) .
O8 S1 O9 113.35(16) .
O9 S1 C25 102.58(15) .
F1 C25 F2 106.7(3) .
F1 C25 S1 111.7(3) .
F2 C25 S1 110.8(2) .
F3 C25 F1 108.0(3) .
F3 C25 F2 106.7(3) .
F3 C25 S1 112.5(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C4 H4 0.93 .
C5 C4 1.370(4) .
C5 C6 1.390(4) .
C5 H5 0.93 .
C6 H6 0.93 .
C7 C6 1.377(5) .
C7 C8 1.390(4) .
C7 H7 0.93 .
C8 C9 1.499(4) .
C9 H9A 0.97 .
C9 H9B 0.97 .
C10 C11 1.499(4) .
C10 H10A 0.97 .
C10 H10B 0.97 .
C12 C11 1.380(4) .
C12 C13 1.388(4) .
C12 H12 0.93 .
C13 C14 1.380(5) .
C13 H13 0.93 .
C14 H14 0.93 .
C15 C14 1.377(4) .
C15 H15 0.93 .
C16 C17 1.523(4) .
C16 H16A 0.97 .
C16 H16B 0.97 .
C18 H18 0.93 .
C19 C18 1.466(4) .
C19 C20 1.391(4) .
C19 C24 1.401(4) .
C20 H20 0.93 .
C21 C20 1.383(5) .
C21 C22 1.384(5) .
C21 H21 0.93 .
C23 C22 1.382(5) .
C23 H23 0.93 .
C24 C23 1.381(4) .
C24 H24 0.93 .
C26A C27A 1.39 .
C26A C31A 1.39 .
C26A H26A 0.93 .
C26B C27B 1.39 .
C26B C31B 1.39 .
C26B H26B 0.93 .
C27A C28A 1.39 .
C27A H27A 0.93 .
C27B C28B 1.39 .
C27B H27B 0.93 .
C28A C29A 1.39 .
C28A H28A 0.93 .
C28B C29B 1.39 .
C28B H28B 0.93 .
C29A C30A 1.39 .
C29A H29A 0.93 .
C29B C30B 1.39 .
C29B H29B 0.93 .
C30A C31A 1.39 .
C30A H30A 0.93 .
C30B C31B 1.39 .
C30B H30B 0.93 .
C31A H31A 0.93 .
C31B H31B 0.93 .
C32 C34 1.376(5) 2_565
C32 H32 0.93 .
C33 C32 1.395(5) .
C33 C34 1.378(5) .
C33 H33 0.93 .
C34 C32 1.376(5) 2_565
C34 H34 0.93 .
N1 C4 1.360(4) .
N1 C8 1.345(4) .
N2 C10 1.509(4) .
N2 C16 1.491(3) .
N2 C9 1.501(4) .
N3 C11 1.360(4) .
N3 C15 1.343(4) .
N4 C17 1.359(4) .
N4 H4N 0.920(2) .
N4 N5 1.371(3) .
N5 C18 1.283(4) .
N7 C22 1.471(4) .
N7 O6 1.234(4) .
O1 C1 1.150(4) .
O2 C2 1.158(4) .
O3 C3 1.149(4) .
O4 C17 1.223(3) .
O5 N7 1.216(4) .
F1 C25 1.332(4) .
F2 C25 1.344(4) .
F3 C25 1.323(4) .
S1 C25 1.827(4) .
S1 O7 1.433(3) .
S1 O8 1.441(3) .
S1 O9 1.453(2) .
Re1 C1 1.925(3) .
Re1 C2 1.916(3) .
Re1 C3 1.921(3) .
Re1 N1 2.164(2) .
Re1 N2 2.235(2) .
Re1 N3 2.171(2) .
