#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:49:28 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179130 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/92/4309260.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_4309260
loop_
_publ_author_name
'Haiyang He'
'Malgorzata Lipowska'
'Xiaolong Xu'
'Andrew T. Taylor'
'Maria Carlone'
'Luigi G. Marzilli'
_publ_contact_author_address
;
Emory University
Department of Chemistry
X-ray Crystallography Laboratory
Atlanta GA 30322-2210
USA
;
_publ_contact_author_email       khardca@emory.edu
_publ_contact_author_fax         404-727-6586
_publ_contact_author_name        'Kenneth I. Hardcastle'
_publ_contact_author_phone       404-727-6140
_publ_section_title
;
Re(CO)3 Complexes Synthesized via an Improved Preparation of
Aqueous fac-[Re(CO)3(H2O)3]+ as an Aid in Assessing 99mTc Imaging Agents.
Structural Characterization and Solution Behavior of Complexes with
Thioether-Bearing Amino Acids as Tridentate Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5437
_journal_page_last               5446
_journal_paper_doi               10.1021/ic0501869
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C9 H12 N O5 Re S'
_chemical_formula_sum            'C9 H12 N O5 Re S'
_chemical_formula_weight         432.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 117.122(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   31.371(2)
_cell_length_b                   6.1718(4)
_cell_length_c                   29.357(2)
_cell_measurement_reflns_used    8517
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.95
_cell_measurement_theta_min      3.12
_cell_volume                     5058.9(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0640
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            44829
_diffrn_reflns_theta_full        33.04
_diffrn_reflns_theta_max         33.04
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    9.781
_exptl_absorpt_correction_T_max  0.7579
_exptl_absorpt_correction_T_min  0.0576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10, Sheldrick 2003'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.357
_refine_diff_density_min         -2.714
_refine_diff_density_rms         0.271
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.026(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         17832
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0315P)²+1.0903P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0930
_reflns_number_gt                16163
_reflns_number_total             17832
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0501869si20050418_102502_4.cif
_cod_data_source_block           3
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4309260
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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 0.9249(3) 0.3711(13) 0.6723(3) 0.0254(17) Uani 1 1 d . . .
C2 C 1.0049(3) 0.2629(17) 0.6693(3) 0.0314(17) Uani 1 1 d . . .
C3 C 0.9305(4) -0.0162(14) 0.6441(3) 0.032(2) Uani 1 1 d . . .
C4 C 0.9219(3) 0.3254(12) 0.5130(3) 0.0169(14) Uani 1 1 d . . .
H4 H 0.9298 0.3160 0.4838 0.020 Uiso 1 1 calc R . .
C5 C 0.8697(3) 0.2715(16) 0.4952(3) 0.0245(15) Uani 1 1 d . . .
H5A H 0.8622 0.1315 0.4767 0.029 Uiso 1 1 calc R . .
H5B H 0.8495 0.3845 0.4710 0.029 Uiso 1 1 calc R . .
C6 C 0.9333(2) 0.5535(10) 0.5368(3) 0.0165(13) Uani 1 1 d . . .
C7 C 0.8276(3) 0.5151(18) 0.5458(3) 0.0307(17) Uani 1 1 d . . .
H7B H 0.8517 0.6312 0.5537 0.037 Uiso 1 1 calc R . .
H7A H 0.8016 0.5402 0.5108 0.037 Uiso 1 1 calc R . .
C8 C 0.8071(3) 0.524(2) 0.5841(4) 0.039(2) Uani 1 1 d . . .
H8B H 0.7889 0.3898 0.5814 0.047 Uiso 1 1 calc R . .
H8A H 0.8338 0.5328 0.6193 0.047 Uiso 1 1 calc R . .
C9 C 0.7744(4) 0.7182(18) 0.5745(4) 0.045(3) Uani 1 1 d . . .
H9B H 0.7914 0.8505 0.5739 0.068 Uiso 1 1 calc R . .
H9C H 0.7648 0.7286 0.6018 0.068 Uiso 1 1 calc R . .
H9A H 0.7459 0.7008 0.5415 0.068 Uiso 1 1 calc R . .
N1 N 0.9507(2) 0.1668(10) 0.5534(2) 0.0186(12) Uani 1 1 d . . .
H1A H 0.9827 0.1773 0.5614 0.022 Uiso 1 1 calc R . .
H1B H 0.9405 0.0276 0.5429 0.022 Uiso 1 1 calc R . .
O1 O 0.9174(3) 0.4234(11) 0.7056(3) 0.0401(17) Uani 1 1 d . . .
O2 O 1.0438(2) 0.2691(13) 0.7000(2) 0.0354(14) Uani 1 1 d . . .
O3 O 0.9245(3) -0.1791(10) 0.6591(3) 0.054(2) Uani 1 1 d . . .
O4 O 0.9310(2) 0.7121(8) 0.5104(2) 0.0215(12) Uani 1 1 d . . .
O5 O 0.9438(2) 0.5577(8) 0.5847(2) 0.0227(12) Uani 1 1 d . . .
Re1 Re 0.938776(10) 0.25744(5) 0.619656(10) 0.01739(6) Uani 1 1 d . . .
C1A C 0.7261(3) 0.3716(12) 0.6903(4) 0.0284(19) Uani 1 1 d . . .
C2A C 0.6856(2) 0.2729(16) 0.5909(3) 0.0254(16) Uani 1 1 d . . .
C3A C 0.6942(3) -0.0154(17) 0.6627(4) 0.039(2) Uani 1 1 d . . .
C4A C 0.5608(3) 0.3240(11) 0.6076(3) 0.0172(14) Uani 1 1 d . . .
H4A H 0.5260 0.3121 0.5827 0.021 Uiso 1 1 calc R . .
C5A C 0.5683(2) 0.2768(15) 0.6613(3) 0.0211(14) Uani 1 1 d . . .
H5AA H 0.5522 0.1391 0.6615 0.025 Uiso 1 1 calc R . .
H5AB H 0.5537 0.3938 0.6726 0.025 Uiso 1 1 calc R . .
C6A C 0.5802(2) 0.5532(11) 0.6047(2) 0.0157(13) Uani 1 1 d . . .
C7A C 0.6465(3) 0.5220(14) 0.7370(3) 0.0237(14) Uani 1 1 d . . .
H7AB H 0.6811 0.5506 0.7499 0.028 Uiso 1 1 calc R . .
H7AA H 0.6286 0.6346 0.7113 0.028 Uiso 1 1 calc R . .
C8A C 0.6342(3) 0.5388(15) 0.7807(3) 0.0248(16) Uani 1 1 d . . .
H8AA H 0.6514 0.4245 0.8062 0.030 Uiso 1 1 calc R . .
H8AB H 0.5994 0.5142 0.7678 0.030 Uiso 1 1 calc R . .
C9A C 0.6475(3) 0.7620(17) 0.8069(3) 0.0351(19) Uani 1 1 d . . .
H9AC H 0.6822 0.7833 0.8215 0.053 Uiso 1 1 calc R . .
H9AA H 0.6379 0.7690 0.8343 0.053 Uiso 1 1 calc R . .
H9AB H 0.6310 0.8757 0.7817 0.053 Uiso 1 1 calc R . .
N1A N 0.5893(2) 0.1680(10) 0.5946(2) 0.0167(12) Uani 1 1 d . . .
H1AA H 0.5817 0.1776 0.5605 0.020 Uiso 1 1 calc R . .
H1AB H 0.5837 0.0286 0.6016 0.020 Uiso 1 1 calc R . .
O1A O 0.7636(2) 0.4292(10) 0.7203(3) 0.0420(18) Uani 1 1 d . . .
O2A O 0.6996(2) 0.2741(15) 0.5607(3) 0.0447(17) Uani 1 1 d . . .
O3A O 0.7128(3) -0.1797(11) 0.6755(4) 0.070(3) Uani 1 1 d . . .
O4A O 0.55282(19) 0.7097(8) 0.5916(2) 0.0203(11) Uani 1 1 d . . .
O5A O 0.62419(17) 0.5605(7) 0.61748(19) 0.0161(10) Uani 1 1 d . . .
S1A S 0.63222(6) 0.2564(4) 0.70628(6) 0.0216(3) Uani 1 1 d . . .
Re2 Re 0.664529(9) 0.25924(5) 0.642763(10) 0.01750(6) Uani 1 1 d . . .
C1B C 0.7669(3) 0.1412(11) 0.8408(3) 0.0211(15) Uani 1 1 d . . .
C2B C 0.8177(3) -0.0046(17) 0.9367(3) 0.0265(17) Uani 1 1 d . . .
C3B C 0.8000(3) -0.2431(17) 0.8538(4) 0.034(2) Uani 1 1 d . . .
C4B C 0.9319(2) 0.0768(11) 0.9046(3) 0.0177(15) Uani 1 1 d . . .
H4B H 0.9672 0.0575 0.9262 0.021 Uiso 1 1 calc R . .
C5B C 0.9185(2) 0.0416(13) 0.8492(3) 0.0187(14) Uani 1 1 d . . .
H5BA H 0.9263 -0.1088 0.8439 0.022 Uiso 1 1 calc R . .
H5BB H 0.9369 0.1416 0.8385 0.022 Uiso 1 1 calc R . .
C6B C 0.9158(3) 0.3054(11) 0.9131(3) 0.0175(14) Uani 1 1 d . . .
C7B C 0.8352(3) -0.1374(14) 0.7659(3) 0.0271(18) Uani 1 1 d . . .
H7BB H 0.8479 -0.2734 0.7853 0.032 Uiso 1 1 calc R . .
H7BA H 0.7998 -0.1467 0.7488 0.032 Uiso 1 1 calc R . .
C8B C 0.8525(3) -0.1161(16) 0.7256(3) 0.033(2) Uani 1 1 d . . .
H8BA H 0.8454 -0.2523 0.7056 0.040 Uiso 1 1 calc R . .
H8BB H 0.8877 -0.0967 0.7429 0.040 Uiso 1 1 calc R . .
C9B C 0.8298(4) 0.0721(18) 0.6890(4) 0.041(3) Uani 1 1 d . . .
H9BC H 0.7949 0.0583 0.6730 0.062 Uiso 1 1 calc R . .
H9BA H 0.8405 0.0702 0.6624 0.062 Uiso 1 1 calc R . .
H9BB H 0.8394 0.2089 0.7079 0.062 Uiso 1 1 calc R . .
N1B N 0.9049(2) -0.0806(9) 0.9193(2) 0.0172(12) Uani 1 1 d . . .
H1BA H 0.9157 -0.0796 0.9542 0.021 Uiso 1 1 calc R . .
H1BB H 0.9082 -0.2184 0.9094 0.021 Uiso 1 1 calc R . .
O1B O 0.7283(2) 0.1961(10) 0.8170(3) 0.0386(17) Uani 1 1 d . . .
O2B O 0.8098(2) -0.0232(14) 0.9715(3) 0.0459(19) Uani 1 1 d . . .
O3B O 0.7798(3) -0.4066(11) 0.8367(3) 0.049(2) Uani 1 1 d . . .
O4B O 0.94338(19) 0.4600(8) 0.9229(2) 0.0201(11) Uani 1 1 d . . .
O5B O 0.87278(18) 0.3182(8) 0.9068(2) 0.0182(11) Uani 1 1 d . . .
S1B S 0.85394(7) 0.0906(3) 0.81045(7) 0.0187(3) Uani 1 1 d . . .
Re3 Re 0.829918(9) 0.02407(5) 0.879569(10) 0.01677(6) Uani 1 1 d . . .
C1C C 0.0357(3) 0.6138(12) 0.7966(3) 0.0262(17) Uani 1 1 d . . .
C2C C -0.0350(3) 0.5252(15) 0.8214(3) 0.0252(15) Uani 1 1 d . . .
C3C C 0.0281(3) 0.2301(14) 0.8254(3) 0.0302(19) Uani 1 1 d . . .
C4C C 0.0729(2) 0.5690(12) 0.9677(3) 0.0159(14) Uani 1 1 d . . .
H4C H 0.0725 0.5613 1.0016 0.019 Uiso 1 1 calc R . .
C5C C 0.1221(3) 0.5076(16) 0.9738(3) 0.0240(14) Uani 1 1 d . . .
H5CA H 0.1323 0.3686 0.9926 0.029 Uiso 1 1 calc R . .
H5CB H 0.1456 0.6200 0.9943 0.029 Uiso 1 1 calc R . .
C6C C 0.0591(2) 0.7975(11) 0.9452(3) 0.0146(13) Uani 1 1 d . . .
C7C C 0.1482(3) 0.7338(17) 0.9062(3) 0.0302(19) Uani 1 1 d . . .
H7CB H 0.1371 0.7665 0.8695 0.036 Uiso 1 1 calc R . .
H7CA H 0.1370 0.8519 0.9210 0.036 Uiso 1 1 calc R . .
C8C C 0.2024(3) 0.7272(19) 0.9332(4) 0.037(2) Uani 1 1 d . . .
H8CB H 0.2134 0.6904 0.9696 0.045 Uiso 1 1 calc R . .
H8CA H 0.2135 0.6116 0.9178 0.045 Uiso 1 1 calc R . .
C9C C 0.2245(3) 0.9400(19) 0.9297(4) 0.044(3) Uani 1 1 d . . .
H9CC H 0.2130 0.9792 0.8937 0.065 Uiso 1 1 calc R . .
H9CA H 0.2594 0.9258 0.9463 0.065 Uiso 1 1 calc R . .
H9CB H 0.2153 1.0532 0.9470 0.065 Uiso 1 1 calc R . .
N1C N 0.0381(2) 0.4126(9) 0.9315(2) 0.0152(11) Uani 1 1 d . . .
H1CA H 0.0088 0.4251 0.9313 0.018 Uiso 1 1 calc R . .
H1CB H 0.0489 0.2726 0.9400 0.018 Uiso 1 1 calc R . .
O1C O 0.0377(3) 0.6693(11) 0.7599(3) 0.0400(17) Uani 1 1 d . . .
O2C O -0.0761(2) 0.5330(12) 0.8032(2) 0.0328(14) Uani 1 1 d . . .
O3C O 0.0231(4) 0.0678(10) 0.8032(3) 0.057(2) Uani 1 1 d . . .
O4C O 0.0665(2) 0.9574(8) 0.9734(2) 0.0210(12) Uani 1 1 d . . .
O5C O 0.04016(19) 0.8061(8) 0.89690(18) 0.0190(11) Uani 1 1 d . . .
S1C S 0.12190(7) 0.4809(3) 0.91193(8) 0.0240(4) Uani 1 1 d . . .
Re4 Re 0.033311(10) 0.50382(5) 0.856353(10) 0.01795(6) Uani 1 1 d . . .
S1 S 0.85518(6) 0.2539(4) 0.54840(7) 0.0236(3) 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'
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'
O O 0.0106 0.0060 '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 7.2310 '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
O1 C1 Re1 174.6(7) . . ?
O2 C2 Re1 177.8(8) . . ?
O3 C3 Re1 178.3(8) . . ?
N1 C4 C5 107.6(6) . . ?
N1 C4 C6 108.1(6) . . ?
C5 C4 C6 110.5(6) . . ?
C4 C5 S1 111.8(5) . . ?
O4 C6 O5 125.7(6) . . ?
O4 C6 C4 120.4(6) . . ?
O5 C6 C4 113.8(6) . . ?
C8 C7 S1 110.8(7) . . ?
C9 C8 C7 111.6(9) . . ?
C4 N1 Re1 104.3(4) . . ?
C6 O5 Re1 117.6(4) . . ?
C3 Re1 C2 90.9(4) . . ?
C3 Re1 C1 84.2(3) . . ?
C2 Re1 C1 86.9(4) . . ?
C3 Re1 O5 174.6(3) . . ?
C2 Re1 O5 93.3(3) . . ?
C1 Re1 O5 99.3(3) . . ?
C3 Re1 N1 102.4(3) . . ?
C2 Re1 N1 96.6(3) . . ?
C1 Re1 N1 172.4(3) . . ?
O5 Re1 N1 73.8(2) . . ?
C3 Re1 S1 92.1(3) . . ?
C2 Re1 S1 174.5(2) . . ?
C1 Re1 S1 98.1(3) . . ?
O5 Re1 S1 83.47(15) . . ?
N1 Re1 S1 78.23(17) . . ?
O1A C1A Re2 176.4(8) . . ?
O2A C2A Re2 177.1(9) . . ?
O3A C3A Re2 178.8(10) . . ?
N1A C4A C5A 108.6(6) . . ?
N1A C4A C6A 106.2(6) . . ?
C5A C4A C6A 110.6(6) . . ?
C4A C5A S1A 111.4(5) . . ?
O4A C6A O5A 125.4(6) . . ?
O4A C6A C4A 119.7(6) . . ?
O5A C6A C4A 114.9(6) . . ?
C8A C7A S1A 112.5(6) . . ?
C7A C8A C9A 111.7(7) . . ?
C4A N1A Re2 105.4(4) . . ?
C6A O5A Re2 117.3(4) . . ?
C7A S1A C5A 103.6(4) . . ?
C7A S1A Re2 105.8(3) . . ?
C5A S1A Re2 98.3(2) . . ?
C3A Re2 C2A 89.2(4) . . ?
C3A Re2 C1A 84.8(3) . . ?
C2A Re2 C1A 88.0(4) . . ?
C3A Re2 O5A 174.9(3) . . ?
C2A Re2 O5A 92.8(3) . . ?
C1A Re2 O5A 100.0(3) . . ?
C3A Re2 N1A 101.7(3) . . ?
C2A Re2 N1A 99.1(3) . . ?
C1A Re2 N1A 170.4(3) . . ?
O5A Re2 N1A 73.3(2) . . ?
C3A Re2 S1A 94.2(3) . . ?
C2A Re2 S1A 176.0(3) . . ?
C1A Re2 S1A 94.3(3) . . ?
O5A Re2 S1A 83.68(14) . . ?
N1A Re2 S1A 78.25(17) . . ?
O1B C1B Re3 175.1(7) . . ?
O2B C2B Re3 179.4(8) . . ?
O3B C3B Re3 177.7(8) . . ?
N1B C4B C5B 107.9(6) . . ?
N1B C4B C6B 106.1(6) . . ?
C5B C4B C6B 110.7(6) . . ?
C4B C5B S1B 109.5(5) . . ?
O4B C6B O5B 124.7(7) . . ?
O4B C6B C4B 119.7(6) . . ?
O5B C6B C4B 115.6(6) . . ?
C8B C7B S1B 112.3(6) . . ?
C7B C8B C9B 113.5(8) . . ?
C4B N1B Re3 105.7(4) . . ?
C6B O5B Re3 115.8(4) . . ?
C7B S1B C5B 102.7(4) . . ?
C7B S1B Re3 109.7(3) . . ?
C5B S1B Re3 97.2(2) . . ?
C3B Re3 C2B 90.5(4) . . ?
C3B Re3 C1B 84.3(3) . . ?
C2B Re3 C1B 89.5(3) . . ?
C3B Re3 O5B 171.7(3) . . ?
C2B Re3 O5B 95.3(3) . . ?
C1B Re3 O5B 101.5(3) . . ?
C3B Re3 N1B 100.0(3) . . ?
C2B Re3 N1B 95.9(3) . . ?
C1B Re3 N1B 173.0(3) . . ?
O5B Re3 N1B 73.6(2) . . ?
C3B Re3 S1B 95.6(3) . . ?
C2B Re3 S1B 173.3(3) . . ?
C1B Re3 S1B 93.8(2) . . ?
O5B Re3 S1B 78.30(15) . . ?
N1B Re3 S1B 80.41(17) . . ?
O1C C1C Re4 176.4(7) . . ?
O2C C2C Re4 175.6(7) . . ?
O3C C3C Re4 175.5(8) . . ?
N1C C4C C5C 107.4(6) . . ?
N1C C4C C6C 108.6(6) . . ?
C5C C4C C6C 110.6(6) . . ?
C4C C5C S1C 111.3(5) . . ?
O4C C6C O5C 124.3(6) . . ?
O4C C6C C4C 120.9(6) . . ?
O5C C6C C4C 114.7(6) . . ?
C8C C7C S1C 112.3(7) . . ?
C9C C8C C7C 112.5(9) . . ?
C4C N1C Re4 104.0(4) . . ?
C6C O5C Re4 117.2(4) . . ?
C7C S1C C5C 102.7(4) . . ?
C7C S1C Re4 108.0(3) . . ?
C5C S1C Re4 98.3(2) . . ?
C3C Re4 C2C 88.5(4) . . ?
C3C Re4 C1C 84.7(3) . . ?
C2C Re4 C1C 89.2(4) . . ?
C3C Re4 O5C 175.9(3) . . ?
C2C Re4 O5C 92.4(3) . . ?
C1C Re4 O5C 99.3(3) . . ?
C3C Re4 N1C 101.7(3) . . ?
C2C Re4 N1C 95.9(3) . . ?
C1C Re4 N1C 171.8(3) . . ?
O5C Re4 N1C 74.2(2) . . ?
C3C Re4 S1C 95.2(3) . . ?
C2C Re4 S1C 173.1(2) . . ?
C1C Re4 S1C 97.0(3) . . ?
O5C Re4 S1C 83.58(15) . . ?
N1C Re4 S1C 77.62(16) . . ?
C7 S1 C5 102.3(4) . . ?
C7 S1 Re1 109.0(3) . . ?
C5 S1 Re1 98.1(2) . . ?
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
C1 O1 1.149(10) . ?
C1 Re1 1.920(9) . ?
C2 O2 1.141(10) . ?
C2 Re1 1.916(9) . ?
C3 O3 1.146(10) . ?
C3 Re1 1.899(9) . ?
C4 N1 1.484(10) . ?
C4 C5 1.511(10) . ?
C4 C6 1.539(10) . ?
C5 S1 1.818(8) . ?
C6 O4 1.231(8) . ?
C6 O5 1.289(9) . ?
C7 C8 1.528(11) . ?
C7 S1 1.815(10) . ?
C8 C9 1.516(14) . ?
N1 Re1 2.215(6) . ?
O5 Re1 2.159(5) . ?
Re1 S1 2.5005(18) . ?
C1A O1A 1.158(11) . ?
C1A Re2 1.924(9) . ?
C2A O2A 1.154(9) . ?
C2A Re2 1.919(7) . ?
C3A O3A 1.144(11) . ?
C3A Re2 1.894(10) . ?
C4A N1A 1.478(10) . ?
C4A C5A 1.512(10) . ?
C4A C6A 1.557(10) . ?
C5A S1A 1.833(7) . ?
C6A O4A 1.231(8) . ?
C6A O5A 1.256(8) . ?
C7A C8A 1.503(10) . ?
C7A S1A 1.826(9) . ?
C8A C9A 1.540(13) . ?
N1A Re2 2.201(6) . ?
O5A Re2 2.180(5) . ?
S1A Re2 2.4956(18) . ?
C1B O1B 1.141(10) . ?
C1B Re3 1.916(8) . ?
C2B O2B 1.162(9) . ?
C2B Re3 1.891(8) . ?
C3B O3B 1.175(11) . ?
C3B Re3 1.877(10) . ?
C4B N1B 1.478(9) . ?
C4B C5B 1.498(10) . ?
C4B C6B 1.557(10) . ?
C5B S1B 1.840(7) . ?
C6B O4B 1.230(9) . ?
C6B O5B 1.279(9) . ?
C7B C8B 1.516(12) . ?
C7B S1B 1.826(8) . ?
C8B C9B 1.521(13) . ?
N1B Re3 2.194(6) . ?
O5B Re3 2.182(5) . ?
S1B Re3 2.500(2) . ?
C1C O1C 1.158(10) . ?
C1C Re4 1.914(9) . ?
C2C O2C 1.149(9) . ?
C2C Re4 1.913(8) . ?
C3C O3C 1.166(10) . ?
C3C Re4 1.890(9) . ?
C4C N1C 1.481(9) . ?
C4C C5C 1.521(10) . ?
C4C C6C 1.534(10) . ?
C5C S1C 1.821(7) . ?
C6C O4C 1.240(8) . ?
C6C O5C 1.264(8) . ?
C7C C8C 1.514(11) . ?
C7C S1C 1.808(10) . ?
C8C C9C 1.510(15) . ?
N1C Re4 2.215(6) . ?
O5C Re4 2.170(5) . ?
S1C Re4 2.504(2) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O4A 0.92 1.97 2.882(8) 169.4 3_545
N1 H1B O4 0.92 2.13 3.023(8) 163.9 1_545
N1A H1AA O4 0.92 1.94 2.861(8) 176.2 4_646
N1A H1AB O4A 0.92 2.15 3.038(8) 160.8 1_545
N1B H1BA O4C 0.92 1.95 2.864(8) 172.3 2_647
N1B H1BB O4B 0.92 2.22 3.064(8) 152.8 1_545
N1C H1CA O4B 0.92 1.96 2.880(8) 173.8 1_455
N1C H1CB O4C 0.92 2.13 3.033(8) 165.1 1_545
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
N1 C4 C5 S1 52.8(8) . . . . ?
C6 C4 C5 S1 -65.0(8) . . . . ?
N1 C4 C6 O4 149.9(7) . . . . ?
C5 C4 C6 O4 -92.6(8) . . . . ?
N1 C4 C6 O5 -31.5(8) . . . . ?
C5 C4 C6 O5 86.0(8) . . . . ?
S1 C7 C8 C9 -167.1(7) . . . . ?
C5 C4 N1 Re1 -70.7(6) . . . . ?
C6 C4 N1 Re1 48.7(6) . . . . ?
O4 C6 O5 Re1 174.5(6) . . . . ?
C4 C6 O5 Re1 -4.0(8) . . . . ?
O3 C3 Re1 C2 126(33) . . . . ?
O3 C3 Re1 C1 39(33) . . . . ?
O3 C3 Re1 O5 -93(32) . . . . ?
O3 C3 Re1 N1 -137(33) . . . . ?
O3 C3 Re1 S1 -59(33) . . . . ?
O2 C2 Re1 C3 -87(25) . . . . ?
O2 C2 Re1 C1 -2(25) . . . . ?
O2 C2 Re1 O5 97(25) . . . . ?
O2 C2 Re1 N1 171(25) . . . . ?
O2 C2 Re1 S1 151(22) . . . . ?
O1 C1 Re1 C3 18(9) . . . . ?
O1 C1 Re1 C2 -73(9) . . . . ?
O1 C1 Re1 O5 -166(9) . . . . ?
O1 C1 Re1 N1 170(7) . . . . ?
O1 C1 Re1 S1 110(9) . . . . ?
C6 O5 Re1 C3 -21(4) . . . . ?
C6 O5 Re1 C2 120.9(6) . . . . ?
C6 O5 Re1 C1 -151.8(6) . . . . ?
C6 O5 Re1 N1 25.0(5) . . . . ?
C6 O5 Re1 S1 -54.6(5) . . . . ?
C4 N1 Re1 C3 137.3(5) . . . . ?
C4 N1 Re1 C2 -130.3(5) . . . . ?
C4 N1 Re1 C1 -14(3) . . . . ?
C4 N1 Re1 O5 -38.7(4) . . . . ?
C4 N1 Re1 S1 47.8(4) . . . . ?
N1A C4A C5A S1A 50.1(7) . . . . ?
C6A C4A C5A S1A -66.1(8) . . . . ?
N1A C4A C6A O4A 148.3(6) . . . . ?
C5A C4A C6A O4A -94.0(8) . . . . ?
N1A C4A C6A O5A -33.1(8) . . . . ?
C5A C4A C6A O5A 84.5(8) . . . . ?
S1A C7A C8A C9A 178.7(6) . . . . ?
C5A C4A N1A Re2 -69.6(6) . . . . ?
C6A C4A N1A Re2 49.4(6) . . . . ?
O4A C6A O5A Re2 176.8(6) . . . . ?
C4A C6A O5A Re2 -1.6(8) . . . . ?
C8A C7A S1A C5A 83.5(6) . . . . ?
C8A C7A S1A Re2 -173.7(5) . . . . ?
C4A C5A S1A C7A 99.1(6) . . . . ?
C4A C5A S1A Re2 -9.4(6) . . . . ?
O3A C3A Re2 C2A 107(59) . . . . ?
O3A C3A Re2 C1A 19(59) . . . . ?
O3A C3A Re2 O5A -141(56) . . . . ?
O3A C3A Re2 N1A -154(100) . . . . ?
O3A C3A Re2 S1A -75(59) . . . . ?
O2A C2A Re2 C3A -17(15) . . . . ?
O2A C2A Re2 C1A 68(15) . . . . ?
O2A C2A Re2 O5A 168(15) . . . . ?
O2A C2A Re2 N1A -119(15) . . . . ?
O2A C2A Re2 S1A -165(12) . . . . ?
O1A C1A Re2 C3A -27(14) . . . . ?
O1A C1A Re2 C2A -116(14) . . . . ?
O1A C1A Re2 O5A 151(14) . . . . ?
O1A C1A Re2 N1A 106(14) . . . . ?
O1A C1A Re2 S1A 67(14) . . . . ?
C6A O5A Re2 C3A 10(4) . . . . ?
C6A O5A Re2 C2A 122.1(5) . . . . ?
C6A O5A Re2 C1A -149.4(5) . . . . ?
C6A O5A Re2 N1A 23.5(5) . . . . ?
C6A O5A Re2 S1A -56.1(5) . . . . ?
C4A N1A Re2 C3A 139.7(5) . . . . ?
C4A N1A Re2 C2A -129.3(5) . . . . ?
C4A N1A Re2 C1A 8(2) . . . . ?
C4A N1A Re2 O5A -39.1(4) . . . . ?
C4A N1A Re2 S1A 47.8(4) . . . . ?
C7A S1A Re2 C3A 133.1(4) . . . . ?
C5A S1A Re2 C3A -120.1(4) . . . . ?
C7A S1A Re2 C2A -79(4) . . . . ?
C5A S1A Re2 C2A 28(4) . . . . ?
C7A S1A Re2 C1A 48.0(3) . . . . ?
C5A S1A Re2 C1A 154.8(4) . . . . ?
C7A S1A Re2 O5A -51.6(3) . . . . ?
C5A S1A Re2 O5A 55.2(3) . . . . ?
C7A S1A Re2 N1A -125.8(3) . . . . ?
C5A S1A Re2 N1A -19.1(3) . . . . ?
N1B C4B C5B S1B 61.4(6) . . . . ?
C6B C4B C5B S1B -54.3(7) . . . . ?
N1B C4B C6B O4B 152.4(6) . . . . ?
C5B C4B C6B O4B -90.8(8) . . . . ?
N1B C4B C6B O5B -30.7(8) . . . . ?
C5B C4B C6B O5B 86.1(8) . . . . ?
S1B C7B C8B C9B -66.4(9) . . . . ?
C5B C4B N1B Re3 -69.5(6) . . . . ?
C6B C4B N1B Re3 49.2(6) . . . . ?
O4B C6B O5B Re3 171.9(6) . . . . ?
C4B C6B O5B Re3 -4.8(8) . . . . ?
C8B C7B S1B C5B -72.5(7) . . . . ?
C8B C7B S1B Re3 -175.0(5) . . . . ?
C4B C5B S1B C7B -135.4(6) . . . . ?
C4B C5B S1B Re3 -23.3(5) . . . . ?
O3B C3B Re3 C2B 93(22) . . . . ?
O3B C3B Re3 C1B 4(22) . . . . ?
O3B C3B Re3 O5B -132(21) . . . . ?
O3B C3B Re3 N1B -170(100) . . . . ?
O3B C3B Re3 S1B -89(22) . . . . ?
O2B C2B Re3 C3B -30(99) . . . . ?
O2B C2B Re3 C1B 54(99) . . . . ?
O2B C2B Re3 O5B 156(100) . . . . ?
O2B C2B Re3 N1B -130(99) . . . . ?
O2B C2B Re3 S1B 174(100) . . . . ?
O1B C1B Re3 C3B 7(9) . . . . ?
O1B C1B Re3 C2B -84(9) . . . . ?
O1B C1B Re3 O5B -179(100) . . . . ?
O1B C1B Re3 N1B 135(8) . . . . ?
O1B C1B Re3 S1B 102(9) . . . . ?
C6B O5B Re3 C3B -14(2) . . . . ?
C6B O5B Re3 C2B 120.4(5) . . . . ?
C6B O5B Re3 C1B -149.1(5) . . . . ?
C6B O5B Re3 N1B 25.8(5) . . . . ?
C6B O5B Re3 S1B -57.5(5) . . . . ?
C4B N1B Re3 C3B 134.1(5) . . . . ?
C4B N1B Re3 C2B -134.3(5) . . . . ?
C4B N1B Re3 C1B 6(3) . . . . ?
C4B N1B Re3 O5B -40.4(4) . . . . ?
C4B N1B Re3 S1B 40.1(4) . . . . ?
C7B S1B Re3 C3B -1.3(4) . . . . ?
C5B S1B Re3 C3B -107.7(4) . . . . ?
C7B S1B Re3 C2B 155(2) . . . . ?
C5B S1B Re3 C2B 48(2) . . . . ?
C7B S1B Re3 C1B -86.0(4) . . . . ?
C5B S1B Re3 C1B 167.7(3) . . . . ?
C7B S1B Re3 O5B 173.0(3) . . . . ?
C5B S1B Re3 O5B 66.6(3) . . . . ?
C7B S1B Re3 N1B 97.9(3) . . . . ?
C5B S1B Re3 N1B -8.4(3) . . . . ?
N1C C4C C5C S1C 51.8(8) . . . . ?
C6C C4C C5C S1C -66.6(8) . . . . ?
N1C C4C C6C O4C 147.6(7) . . . . ?
C5C C4C C6C O4C -94.8(8) . . . . ?
N1C C4C C6C O5C -32.4(8) . . . . ?
C5C C4C C6C O5C 85.2(8) . . . . ?
S1C C7C C8C C9C -178.4(7) . . . . ?
C5C C4C N1C Re4 -71.9(6) . . . . ?
C6C C4C N1C Re4 47.7(6) . . . . ?
O4C C6C O5C Re4 177.9(5) . . . . ?
C4C C6C O5C Re4 -2.1(7) . . . . ?
C8C C7C S1C C5C 83.9(7) . . . . ?
C8C C7C S1C Re4 -172.9(6) . . . . ?
C4C C5C S1C C7C 101.2(7) . . . . ?
C4C C5C S1C Re4 -9.4(7) . . . . ?
O3C C3C Re4 C2C 53(11) . . . . ?
O3C C3C Re4 C1C -36(11) . . . . ?
O3C C3C Re4 O5C 156(8) . . . . ?
O3C C3C Re4 N1C 149(11) . . . . ?
O3C C3C Re4 S1C -132(11) . . . . ?
O2C C2C Re4 C3C 95(11) . . . . ?
O2C C2C Re4 C1C 180(100) . . . . ?
O2C C2C Re4 O5C -81(11) . . . . ?
O2C C2C Re4 N1C -7(11) . . . . ?
O2C C2C Re4 S1C -27(13) . . . . ?
O1C C1C Re4 C3C -15(13) . . . . ?
O1C C1C Re4 C2C -103(13) . . . . ?
O1C C1C Re4 O5C 164(13) . . . . ?
O1C C1C Re4 N1C 127(13) . . . . ?
O1C C1C Re4 S1C 80(13) . . . . ?
C6C O5C Re4 C3C 16(5) . . . . ?
C6C O5C Re4 C2C 118.5(5) . . . . ?
C6C O5C Re4 C1C -151.9(5) . . . . ?
C6C O5C Re4 N1C 23.1(5) . . . . ?
C6C O5C Re4 S1C -55.8(5) . . . . ?
C4C N1C Re4 C3C 142.4(5) . . . . ?
C4C N1C Re4 C2C -128.0(5) . . . . ?
C4C N1C Re4 C1C 1(2) . . . . ?
C4C N1C Re4 O5C -37.2(4) . . . . ?
C4C N1C Re4 S1C 49.6(4) . . . . ?
C7C S1C Re4 C3C 132.7(4) . . . . ?
C5C S1C Re4 C3C -121.0(4) . . . . ?
C7C S1C Re4 C2C -106(2) . . . . ?
C5C S1C Re4 C2C 1(2) . . . . ?
C7C S1C Re4 C1C 47.4(4) . . . . ?
C5C S1C Re4 C1C 153.7(4) . . . . ?
C7C S1C Re4 O5C -51.2(3) . . . . ?
C5C S1C Re4 O5C 55.1(3) . . . . ?
C7C S1C Re4 N1C -126.4(3) . . . . ?
C5C S1C Re4 N1C -20.1(4) . . . . ?
C8 C7 S1 C5 173.3(6) . . . . ?
C8 C7 S1 Re1 -83.6(6) . . . . ?
C4 C5 S1 C7 100.2(7) . . . . ?
C4 C5 S1 Re1 -11.4(7) . . . . ?
C3 Re1 S1 C7 133.3(4) . . . . ?
C2 Re1 S1 C7 -104(3) . . . . ?
C1 Re1 S1 C7 48.9(4) . . . . ?
O5 Re1 S1 C7 -49.7(3) . . . . ?
N1 Re1 S1 C7 -124.4(3) . . . . ?
C3 Re1 S1 C5 -120.6(4) . . . . ?
C2 Re1 S1 C5 2(3) . . . . ?
C1 Re1 S1 C5 154.9(4) . . . . ?
O5 Re1 S1 C5 56.3(3) . . . . ?
N1 Re1 S1 C5 -18.4(4) . . . . ?
