#------------------------------------------------------------------------------
#$Date: 2019-11-05 10:29:45 +0100 (mar 05 de nov de 2019) $
#$Revision: 223306 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/15/7701580.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_7701580
loop_
_publ_author_name
'Tzeng, Biing-Chiau'
'Hsiao, Yu-Jen'
'Lee, Gene-Hsiang'
'Wang, Hai-Ying'
'Leong, Chanel F.'
'D'Alessandro, Deanna M'
'Zuo, Jing-Lin'
_publ_section_title
;
 Toward a dodecanuclear molecular Re(i) box: structural and spectroscopic
 properties.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7946
_journal_page_last               7952
_journal_paper_doi               10.1039/c9dt01115c
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C178 H156 N44 O48 Re12 S24'
_chemical_formula_weight         6683.30
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc21rmr6
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-02-26 deposited with the CCDC.	2019-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                114.1808(10)
_cell_angle_beta                 101.7220(11)
_cell_angle_gamma                93.2007(12)
_cell_formula_units_Z            1
_cell_length_a                   14.6619(6)
_cell_length_b                   19.3037(8)
_cell_length_c                   22.8014(9)
_cell_measurement_reflns_used    9306
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.34
_cell_volume                     5694.2(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            52052
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_min         2.057
_exptl_absorpt_coefficient_mu    6.648
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.949
_exptl_crystal_description       block
_exptl_crystal_F_000             3200
_exptl_crystal_size_max          0.119
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.087
_refine_diff_density_max         2.114
_refine_diff_density_min         -1.337
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1192
_refine_ls_number_reflns         26124
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0354P)²+43.0248P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0982
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22161
_reflns_number_total             26124
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt01115c2.cif
_cod_data_source_block           ic18872
_cod_database_code               7701580
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.505
_shelx_estimated_absorpt_t_max   0.595
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.79944(2) 1.06091(2) 0.15949(2) 0.02566(6) Uani 1 1 d . . . . .
Re2 Re 0.89182(2) 1.34701(2) 0.42043(2) 0.02954(6) Uani 1 1 d . . . . .
Re3 Re 0.51233(2) 1.27395(2) 0.22538(2) 0.02796(6) Uani 1 1 d . . . . .
Re4 Re 0.34903(2) 0.62299(2) 0.01049(2) 0.02324(6) Uani 1 1 d . . . . .
Re5 Re 0.08561(2) 0.55732(2) 0.16012(2) 0.02464(6) Uani 1 1 d . . . . .
Re6 Re 0.04999(2) 0.82076(2) 0.08336(2) 0.02261(5) Uani 1 1 d . . . . .
S1 S 0.63576(12) 1.09601(10) 0.13715(8) 0.0317(3) Uani 1 1 d . . . . .
S2 S 0.93308(11) 1.22444(9) 0.33806(8) 0.0309(3) Uani 1 1 d . . . . .
S3 S 0.63329(12) 1.36192(9) 0.33265(8) 0.0305(3) Uani 1 1 d . . . . .
S4 S 0.28439(11) 0.54130(9) 0.06124(8) 0.0282(3) Uani 1 1 d . . . . .
S5 S 0.00005(11) 0.66387(9) 0.14867(8) 0.0286(3) Uani 1 1 d . . . . .
S6 S 0.19893(11) 0.79363(9) 0.04283(7) 0.0260(3) Uani 1 1 d . . . . .
S7 S 0.74976(11) 0.92029(10) 0.40930(7) 0.0297(3) Uani 1 1 d . . . . .
S8 S 0.61785(11) 0.77868(9) 0.36368(7) 0.0271(3) Uani 1 1 d . . . . .
S9 S 0.39079(12) 1.17879(9) 0.48430(7) 0.0296(3) Uani 1 1 d . . . . .
S10 S 0.25731(12) 1.03695(9) 0.43815(7) 0.0296(3) Uani 1 1 d . . . . .
S11 S 0.43139(11) 0.90085(9) 0.40651(7) 0.0303(3) Uani 1 1 d . . . . .
S12 S 0.42043(11) 0.94428(10) 0.54470(7) 0.0311(3) Uani 1 1 d . . . . .
N1 N 0.7771(4) 1.1674(3) 0.2360(2) 0.0244(10) Uani 1 1 d . . . . .
N2 N 0.7833(4) 1.2853(3) 0.3282(2) 0.0245(10) Uani 1 1 d . . . . .
N3 N 0.6457(4) 1.2331(3) 0.2418(2) 0.0254(10) Uani 1 1 d . . . . .
N4 N 0.2363(3) 0.6650(3) 0.0578(2) 0.0208(10) Uani 1 1 d . . . . .
N5 N 0.1454(3) 0.6147(3) 0.1098(2) 0.0220(10) Uani 1 1 d . . . . .
N6 N 0.1107(3) 0.7260(3) 0.0953(2) 0.0205(9) Uani 1 1 d . . . . .
N7 N 0.7475(4) 1.0033(3) 0.2162(2) 0.0268(11) Uani 1 1 d . . . . .
N8 N 0.4384(3) 0.6896(3) 0.1120(2) 0.0228(10) Uani 1 1 d . . . . .
N9 N 0.4740(4) 1.2170(3) 0.2853(2) 0.0264(11) Uani 1 1 d . . . . .
N10 N 0.1458(4) 0.8944(3) 0.1807(2) 0.0244(10) Uani 1 1 d . . . . .
N11 N 0.1775(4) 0.6538(3) 0.2479(2) 0.0265(11) Uani 1 1 d . . . . .
N12 N 0.1871(4) 0.7290(3) 0.5500(2) 0.0282(11) Uani 1 1 d . . . . .
C1 C 0.7901(5) 0.9648(4) 0.0831(3) 0.0306(14) Uani 1 1 d . . . . .
C2 C 0.9272(5) 1.0526(4) 0.1929(3) 0.0372(16) Uani 1 1 d . . . . .
C3 C 0.8448(5) 1.1096(4) 0.1103(4) 0.0372(16) Uani 1 1 d . . . . .
C4 C 0.8363(5) 1.4345(4) 0.4676(4) 0.0388(16) Uani 1 1 d . . . . .
C5 C 0.9576(5) 1.4075(4) 0.3889(4) 0.0446(18) Uani 1 1 d . . . . .
C6 C 0.9965(5) 1.3793(4) 0.4968(4) 0.0424(18) Uani 1 1 d . . . . .
C7 C 0.4464(5) 1.1946(5) 0.1406(4) 0.0399(17) Uani 1 1 d . . . . .
C8 C 0.3998(6) 1.3196(5) 0.2270(4) 0.0446(19) Uani 1 1 d . . . . .
C9 C 0.5514(6) 1.3327(4) 0.1818(4) 0.0389(16) Uani 1 1 d . . . . .
C10 C 0.3763(5) 0.7007(4) -0.0184(3) 0.0333(15) Uani 1 1 d . . . . .
C11 C 0.4489(5) 0.5732(4) -0.0240(3) 0.0341(15) Uani 1 1 d . . . . .
C12 C 0.2650(5) 0.5637(5) -0.0753(3) 0.0418(17) Uani 1 1 d . . . . .
C13 C 0.0209(5) 0.5270(4) 0.2122(3) 0.0369(16) Uani 1 1 d . . . . .
C14 C 0.0045(5) 0.4768(4) 0.0818(3) 0.0299(14) Uani 1 1 d . . . . .
C15 C 0.1724(5) 0.4870(4) 0.1631(3) 0.0370(16) Uani 1 1 d . . . . .
C16 C 0.0202(5) 0.9069(4) 0.0644(3) 0.0313(14) Uani 1 1 d . . . . .
C17 C -0.0316(5) 0.7517(4) -0.0010(3) 0.0350(15) Uani 1 1 d . . . . .
C18 C -0.0559(5) 0.8269(4) 0.1214(3) 0.0357(15) Uani 1 1 d . . . . .
C19 C 0.6871(4) 1.1732(4) 0.2104(3) 0.0268(13) Uani 1 1 d . . . . .
C20 C 0.8235(4) 1.2230(4) 0.2948(3) 0.0265(12) Uani 1 1 d . . . . .
C21 C 0.6961(4) 1.2889(3) 0.3005(3) 0.0266(13) Uani 1 1 d . . . . .
C22 C 0.2148(4) 0.6111(3) 0.0792(3) 0.0235(12) Uani 1 1 d . . . . .
C23 C 0.0919(4) 0.6712(3) 0.1150(3) 0.0219(11) Uani 1 1 d . . . . .
C24 C 0.1844(4) 0.7216(3) 0.0668(3) 0.0201(11) Uani 1 1 d . . . . .
C25 C 0.6805(4) 0.8622(4) 0.4313(3) 0.0256(12) Uani 1 1 d . . . . .
C26 C 0.6787(4) 0.8836(4) 0.3277(3) 0.0256(12) Uani 1 1 d . . . . .
C27 C 0.6181(4) 0.8184(3) 0.3065(3) 0.0242(12) Uani 1 1 d . . . . .
C28 C 0.3228(4) 1.1194(4) 0.5052(3) 0.0268(13) Uani 1 1 d . . . . .
C29 C 0.3623(4) 1.1182(3) 0.3989(3) 0.0243(12) Uani 1 1 d . . . . .
C30 C 0.3005(4) 1.0530(4) 0.3771(3) 0.0259(12) Uani 1 1 d . . . . .
C31 C 0.7235(5) 0.9271(4) 0.1887(3) 0.0287(13) Uani 1 1 d . . . . .
H31 H 0.7228 0.8993 0.1433 0.034 Uiso 1 1 calc R U . . .
C32 C 0.6996(5) 0.8863(4) 0.2222(3) 0.0294(13) Uani 1 1 d . . . . .
H32 H 0.6837 0.8319 0.1999 0.035 Uiso 1 1 calc R U . . .
C33 C 0.6987(4) 0.9244(4) 0.2880(3) 0.0252(12) Uani 1 1 d . . . . .
C34 C 0.7221(7) 1.0040(4) 0.3168(3) 0.049(2) Uani 1 1 d . . . . .
H34 H 0.7216 1.0332 0.3619 0.059 Uiso 1 1 calc R U . . .
C35 C 0.7459(7) 1.0405(4) 0.2801(4) 0.051(2) Uani 1 1 d . . . . .
H35 H 0.7621 1.0949 0.3011 0.062 Uiso 1 1 calc R U . . .
C36 C 0.4386(4) 0.7654(3) 0.1460(3) 0.0254(12) Uani 1 1 d . . . . .
H36 H 0.3982 0.7903 0.1255 0.031 Uiso 1 1 calc R U . . .
C37 C 0.4942(4) 0.8085(4) 0.2087(3) 0.0278(13) Uani 1 1 d . . . . .
H37 H 0.4920 0.8619 0.2309 0.033 Uiso 1 1 calc R U . . .
C38 C 0.5535(4) 0.7735(3) 0.2396(3) 0.0234(12) Uani 1 1 d . . . . .
C39 C 0.5516(5) 0.6956(4) 0.2064(3) 0.0302(14) Uani 1 1 d . . . . .
H39 H 0.5895 0.6694 0.2269 0.036 Uiso 1 1 calc R U . . .
C40 C 0.4939(5) 0.6555(4) 0.1431(3) 0.0285(13) Uani 1 1 d . . . . .
H40 H 0.4935 0.6017 0.1206 0.034 Uiso 1 1 calc R U . . .
C41 C 0.4785(5) 1.1436(4) 0.2736(3) 0.0283(13) Uani 1 1 d . . . . .
H41 H 0.5054 1.1138 0.2386 0.034 Uiso 1 1 calc R U . . .
C42 C 0.4466(5) 1.1085(4) 0.3092(3) 0.0290(13) Uani 1 1 d . . . . .
H42 H 0.4528 1.0564 0.2992 0.035 Uiso 1 1 calc R U . . .
C43 C 0.4052(4) 1.1503(4) 0.3598(3) 0.0248(12) Uani 1 1 d . . . . .
C44 C 0.4035(5) 1.2279(4) 0.3743(3) 0.0293(13) Uani 1 1 d . . . . .
H44 H 0.3789 1.2594 0.4100 0.035 Uiso 1 1 calc R U . . .
C45 C 0.4376(5) 1.2583(4) 0.3368(3) 0.0299(13) Uani 1 1 d . . . . .
H45 H 0.4355 1.3111 0.3474 0.036 Uiso 1 1 calc R U . . .
C46 C 0.1626(5) 0.8742(4) 0.2311(3) 0.0358(16) Uani 1 1 d . . . . .
H46 H 0.1375 0.8238 0.2229 0.043 Uiso 1 1 calc R U . . .
C47 C 0.2144(6) 0.9229(4) 0.2944(3) 0.0390(17) Uani 1 1 d . . . . .
H47 H 0.2237 0.9057 0.3283 0.047 Uiso 1 1 calc R U . . .
C48 C 0.2534(4) 0.9974(3) 0.3087(3) 0.0247(12) Uani 1 1 d . . . . .
C49 C 0.2381(5) 1.0172(4) 0.2565(3) 0.0310(14) Uani 1 1 d . . . . .
H49 H 0.2639 1.0668 0.2630 0.037 Uiso 1 1 calc R U . . .
C50 C 0.1855(5) 0.9651(4) 0.1945(3) 0.0312(14) Uani 1 1 d . . . . .
H50 H 0.1771 0.9806 0.1594 0.037 Uiso 1 1 calc R U . . .
C51 C 0.4698(4) 0.9678(4) 0.4901(3) 0.0262(13) Uani 1 1 d . . . . .
C52 C 0.3479(4) 0.8429(4) 0.4200(3) 0.0278(13) Uani 1 1 d . . . . .
C53 C 0.3441(4) 0.8630(4) 0.4830(3) 0.0271(13) Uani 1 1 d . . . . .
C54 C 0.2710(5) 0.6703(4) 0.2553(3) 0.0308(14) Uani 1 1 d . . . . .
H54 H 0.2982 0.6388 0.2212 0.037 Uiso 1 1 calc R U . . .
C55 C 0.3288(4) 0.7305(4) 0.3097(3) 0.0309(14) Uani 1 1 d . . . . .
H55 H 0.3942 0.7401 0.3126 0.037 Uiso 1 1 calc R U . . .
C56 C 0.2905(4) 0.7770(4) 0.3604(3) 0.0276(13) Uani 1 1 d . . . . .
C57 C 0.1943(5) 0.7614(4) 0.3528(3) 0.0400(18) Uani 1 1 d . . . . .
H57 H 0.1654 0.7927 0.3860 0.048 Uiso 1 1 calc R U . . .
C58 C 0.1410(5) 0.7001(4) 0.2965(3) 0.0396(18) Uani 1 1 d . . . . .
H58 H 0.0751 0.6902 0.2920 0.048 Uiso 1 1 calc R U . . .
C59 C 0.2756(5) 0.7199(4) 0.5440(3) 0.0343(15) Uani 1 1 d . . . . .
H59 H 0.3033 0.6817 0.5544 0.041 Uiso 1 1 calc R U . . .
C60 C 0.3285(5) 0.7634(4) 0.5235(3) 0.0371(16) Uani 1 1 d . . . . .
H60 H 0.3912 0.7554 0.5208 0.045 Uiso 1 1 calc R U . . .
C61 C 0.2887(4) 0.8188(4) 0.5069(3) 0.0258(12) Uani 1 1 d . . . . .
C62 C 0.1982(5) 0.8299(4) 0.5145(3) 0.0319(14) Uani 1 1 d . . . . .
H62 H 0.1695 0.8687 0.5056 0.038 Uiso 1 1 calc R U . . .
C63 C 0.1503(5) 0.7839(4) 0.5351(3) 0.0316(14) Uani 1 1 d . . . . .
H63 H 0.0879 0.7914 0.5391 0.038 Uiso 1 1 calc R U . . .
O1 O 0.7835(4) 0.9085(3) 0.0376(2) 0.0431(12) Uani 1 1 d . . . . .
O2 O 1.0047(4) 1.0490(4) 0.2116(3) 0.0596(17) Uani 1 1 d . . . . .
O3 O 0.8732(5) 1.1360(3) 0.0798(3) 0.0549(15) Uani 1 1 d . . . . .
O4 O 0.8052(4) 1.4870(3) 0.4958(3) 0.0568(16) Uani 1 1 d . . . . .
O5 O 0.9965(5) 1.4440(4) 0.3696(4) 0.0640(18) Uani 1 1 d . . . . .
O6 O 1.0591(5) 1.3988(4) 0.5418(3) 0.070(2) Uani 1 1 d . . . . .
O7 O 0.4066(4) 1.1491(4) 0.0887(3) 0.0566(16) Uani 1 1 d . . . . .
O8 O 0.3321(5) 1.3459(5) 0.2264(4) 0.074(2) Uani 1 1 d . . . . .
O9 O 0.5728(5) 1.3706(4) 0.1577(3) 0.0610(17) Uani 1 1 d . . . . .
O10 O 0.3900(5) 0.7463(3) -0.0367(3) 0.0524(15) Uani 1 1 d . . . . .
O11 O 0.5075(4) 0.5437(3) -0.0455(3) 0.0485(14) Uani 1 1 d . . . . .
O12 O 0.2146(5) 0.5288(4) -0.1264(3) 0.070(2) Uani 1 1 d . . . . .
O13 O -0.0189(4) 0.5101(4) 0.2448(3) 0.0592(17) Uani 1 1 d . . . . .
O14 O -0.0440(4) 0.4276(3) 0.0350(2) 0.0410(12) Uani 1 1 d . . . . .
O15 O 0.2230(5) 0.4449(3) 0.1659(3) 0.0593(16) Uani 1 1 d . . . . .
O16 O 0.0040(4) 0.9574(3) 0.0526(3) 0.0437(12) Uani 1 1 d . . . . .
O17 O -0.0810(4) 0.7103(3) -0.0507(3) 0.0565(16) Uani 1 1 d . . . . .
O18 O -0.1201(4) 0.8303(4) 0.1441(3) 0.0531(15) Uani 1 1 d . . . . .
O19 O 1.3897(9) 1.2301(8) 0.9231(6) 0.151(4) Uiso 1 1 d D . . . .
N13 N 1.3254(7) 1.3050(6) 0.9904(5) 0.089(3) Uiso 1 1 d D . . . .
C64 C 1.3781(8) 1.2525(6) 0.9777(6) 0.075(3) Uiso 1 1 d D . . . .
H64 H 1.4052 1.2336 1.0086 0.091 Uiso 1 1 calc R U . . .
C65 C 1.3155(11) 1.3325(9) 1.0570(6) 0.116(5) Uiso 1 1 d D . . . .
H65A H 1.2750 1.3724 1.0651 0.174 Uiso 1 1 calc R U . . .
H65B H 1.2871 1.2898 1.0635 0.174 Uiso 1 1 calc R U . . .
H65C H 1.3777 1.3540 1.0881 0.174 Uiso 1 1 calc R U . . .
C66 C 1.2889(14) 1.3308(11) 0.9393(8) 0.153(7) Uiso 1 1 d D . . . .
H66A H 1.2501 1.3707 0.9561 0.229 Uiso 1 1 calc R U . . .
H66B H 1.3417 1.3517 0.9280 0.229 Uiso 1 1 calc R U . . .
H66C H 1.2505 1.2872 0.8996 0.229 Uiso 1 1 calc R U . . .
N14 N 0.4263(5) 0.9447(4) 0.0840(3) 0.0503(17) Uiso 1 1 d D . . . .
O20 O 0.4831(8) 0.9629(6) 0.1901(5) 0.0446(19) Uiso 0.518(6) 1 d D . P A 1
C67 C 0.4210(10) 0.9659(9) 0.1471(5) 0.048(3) Uiso 0.518(6) 1 d D . P A 1
H67 H 0.3655 0.9843 0.1588 0.058 Uiso 0.518(6) 1 calc R U P A 1
C68 C 0.3503(12) 0.9531(13) 0.0370(10) 0.077(4) Uiso 0.518(6) 1 d D . P A 1
H68A H 0.3652 0.9351 -0.0064 0.115 Uiso 0.518(6) 1 calc R U P A 1
H68B H 0.2917 0.9225 0.0328 0.115 Uiso 0.518(6) 1 calc R U P A 1
H68C H 0.3425 1.0073 0.0526 0.115 Uiso 0.518(6) 1 calc R U P A 1
C69 C 0.5081(11) 0.9129(12) 0.0635(11) 0.071(4) Uiso 0.518(6) 1 d D . P A 1
H69A H 0.5011 0.9005 0.0165 0.107 Uiso 0.518(6) 1 calc R U P A 1
H69B H 0.5650 0.9507 0.0901 0.107 Uiso 0.518(6) 1 calc R U P A 1
H69C H 0.5133 0.8661 0.0701 0.107 Uiso 0.518(6) 1 calc R U P A 1
O20' O 0.4357(9) 0.9513(7) 0.1861(5) 0.0446(19) Uiso 0.482(6) 1 d D . P A 2
C67' C 0.4690(10) 0.9363(10) 0.1383(6) 0.048(3) Uiso 0.482(6) 1 d D . P A 2
H67' H 0.5278 0.9178 0.1395 0.058 Uiso 0.482(6) 1 calc R U P A 2
C68' C 0.3420(12) 0.9809(13) 0.0880(13) 0.077(4) Uiso 0.482(6) 1 d D . P A 2
H68D H 0.3166 0.9842 0.0462 0.115 Uiso 0.482(6) 1 calc R U P A 2
H68E H 0.2947 0.9502 0.0960 0.115 Uiso 0.482(6) 1 calc R U P A 2
H68F H 0.3580 1.0327 0.1245 0.115 Uiso 0.482(6) 1 calc R U P A 2
C69' C 0.4728(16) 0.9255(13) 0.0301(9) 0.071(4) Uiso 0.482(6) 1 d D . P A 2
H69D H 0.4342 0.9343 -0.0059 0.107 Uiso 0.482(6) 1 calc R U P A 2
H69E H 0.5346 0.9579 0.0463 0.107 Uiso 0.482(6) 1 calc R U P A 2
H69F H 0.4812 0.8713 0.0136 0.107 Uiso 0.482(6) 1 calc R U P A 2
N15 N 0.8067(8) 0.3089(7) 0.2043(6) 0.100(3) Uiso 1 1 d D . . . .
C70 C 0.8576(7) 0.3176(6) 0.1750(5) 0.063(2) Uiso 1 1 d D . . . .
C71 C 0.9203(8) 0.3256(7) 0.1343(6) 0.087(3) Uiso 1 1 d D . . . .
H71A H 0.9049 0.2803 0.0914 0.130 Uiso 1 1 calc R U . . .
H71B H 0.9861 0.3300 0.1574 0.130 Uiso 1 1 calc R U . . .
H71C H 0.9117 0.3718 0.1272 0.130 Uiso 1 1 calc R U . . .
N16 N 0.2618(9) 0.1302(7) 0.1902(6) 0.109(4) Uiso 1 1 d D . . . .
C72 C 0.2065(10) 0.1467(9) 0.1555(7) 0.101(4) Uiso 1 1 d D . . . .
C73 C 0.1380(11) 0.1599(10) 0.1058(7) 0.123(5) Uiso 1 1 d D . . . .
H73A H 0.1711 0.1730 0.0775 0.185 Uiso 1 1 calc R U . . .
H73B H 0.1056 0.2024 0.1283 0.185 Uiso 1 1 calc R U . . .
H73C H 0.0918 0.1132 0.0784 0.185 Uiso 1 1 calc R U . . .
N17 N 0.6636(14) 0.5709(13) 0.2608(11) 0.220(9) Uiso 1 1 d D . . . .
C74 C 0.7247(12) 0.5468(10) 0.2822(9) 0.133(6) Uiso 1 1 d D . . . .
C75 C 0.7922(8) 0.5008(7) 0.3008(6) 0.078(3) Uiso 1 1 d D . . . .
H75A H 0.7638 0.4730 0.3218 0.117 Uiso 1 1 calc R U . . .
H75B H 0.8497 0.5350 0.3319 0.117 Uiso 1 1 calc R U . . .
H75C H 0.8080 0.4640 0.2609 0.117 Uiso 1 1 calc R U . . .
O21 O 0.1281(14) 0.2024(11) 0.4551(9) 0.222(8) Uiso 1 1 d D . . . .
N18 N 0.1673(15) 0.2419(9) 0.3766(9) 0.196(8) Uiso 1 1 d D . . . .
C76 C 0.1446(13) 0.1925(11) 0.4021(9) 0.137(6) Uiso 1 1 d D . . . .
H76 H 0.1408 0.1399 0.3729 0.165 Uiso 1 1 calc R U . . .
C77 C 0.1979(12) 0.3224(9) 0.4256(7) 0.117(5) Uiso 1 1 d D . . . .
H77A H 0.2128 0.3538 0.4031 0.175 Uiso 1 1 calc R U . . .
H77B H 0.1472 0.3412 0.4473 0.175 Uiso 1 1 calc R U . . .
H77C H 0.2541 0.3260 0.4590 0.175 Uiso 1 1 calc R U . . .
C78 C 0.162(2) 0.2222(11) 0.3063(9) 0.32(2) Uiso 1 1 d D . . . .
H78A H 0.1825 0.2686 0.3018 0.476 Uiso 1 1 calc DR U . . .
H78B H 0.2034 0.1841 0.2902 0.476 Uiso 1 1 calc R U . . .
H78C H 0.0970 0.2009 0.2801 0.476 Uiso 1 1 calc R U . . .
O22 O 0.4788(15) 0.6457(12) 0.4769(12) 0.244(9) Uiso 1 1 d D . . . .
N19 N 0.493(2) 0.5886(17) 0.3719(15) 0.269(12) Uiso 1 1 d D . . . .
C79 C 0.454(2) 0.637(2) 0.4191(13) 0.281(12) Uiso 1 1 d D . . . .
H79 H 0.4068 0.6635 0.4073 0.338 Uiso 1 1 calc R U . . .
C80 C 0.454(2) 0.5512(17) 0.3004(15) 0.249(14) Uiso 1 1 d D . . . .
H80A H 0.4982 0.5198 0.2790 0.373 Uiso 1 1 calc R U . . .
H80B H 0.3939 0.5183 0.2901 0.373 Uiso 1 1 calc R U . . .
H80C H 0.4429 0.5903 0.2838 0.373 Uiso 1 1 calc R U . . .
C81 C 0.592(2) 0.5835(19) 0.4000(16) 0.281(12) Uiso 1 1 d D . . . .
H81A H 0.6172 0.5484 0.3644 0.422 Uiso 1 1 calc R U . . .
H81B H 0.6298 0.6346 0.4203 0.422 Uiso 1 1 calc R U . . .
H81C H 0.5928 0.5642 0.4337 0.422 Uiso 1 1 calc R U . . .
O23 O 0.3654(16) 0.4299(14) 0.3980(13) 0.304(12) Uiso 1 1 d D . . . .
N20 N 0.2220(13) 0.4854(10) 0.3514(9) 0.157(6) Uiso 1 1 d D . . . .
C82 C 0.2980(14) 0.4628(13) 0.3842(11) 0.161(6) Uiso 1 1 d D . . . .
H82 H 0.2999 0.4983 0.4283 0.193 Uiso 1 1 calc R U . . .
C83 C 0.1960(15) 0.5618(10) 0.3672(10) 0.161(6) Uiso 1 1 d D . . . .
H83A H 0.1389 0.5581 0.3344 0.241 Uiso 1 1 calc R U . . .
H83B H 0.1841 0.5829 0.4116 0.241 Uiso 1 1 calc R U . . .
H83C H 0.2476 0.5956 0.3664 0.241 Uiso 1 1 calc R U . . .
C84 C 0.1686(18) 0.4164(11) 0.2982(12) 0.229(12) Uiso 1 1 d D . . . .
H84A H 0.1143 0.4289 0.2734 0.344 Uiso 1 1 calc R U . . .
H84B H 0.2083 0.3908 0.2685 0.344 Uiso 1 1 calc R U . . .
H84C H 0.1464 0.3822 0.3161 0.344 Uiso 1 1 calc DR U . . .
O24 O 0.0537(16) 0.9051(12) 0.4224(11) 0.247(9) Uiso 1 1 d D . . . .
N21 N -0.004(2) 0.9856(13) 0.3882(14) 0.293(14) Uiso 1 1 d D . . . .
C85 C 0.012(2) 0.9105(14) 0.3720(13) 0.254(10) Uiso 1 1 d D . . . .
H85A H -0.0069 0.8694 0.3287 0.305 Uiso 1 1 calc R U . . .
C86 C -0.017(2) 0.9862(15) 0.3229(11) 0.230(13) Uiso 1 1 d D . . . .
H86A H -0.0289 1.0370 0.3266 0.344 Uiso 1 1 calc R U . . .
H86B H 0.0401 0.9745 0.3069 0.344 Uiso 1 1 calc R U . . .
H86C H -0.0707 0.9474 0.2916 0.344 Uiso 1 1 calc R U . . .
C87 C -0.008(2) 1.0583(16) 0.4454(11) 0.254(10) Uiso 1 1 d D . . . .
H87A H -0.0225 1.0977 0.4299 0.382 Uiso 1 1 calc R U . . .
H87B H -0.0576 1.0491 0.4658 0.382 Uiso 1 1 calc R U . . .
H87C H 0.0528 1.0757 0.4783 0.382 Uiso 1 1 calc R U . . .
N22 N 0.9875(16) 1.3115(15) 0.6139(14) 0.129(7) Uiso 0.518(6) 1 d D . P A 1
C88 C 1.0528(15) 1.2823(14) 0.6038(13) 0.086(5) Uiso 0.518(6) 1 d D . P A 1
C89 C 1.1374(16) 1.2469(15) 0.5869(13) 0.098(6) Uiso 0.518(6) 1 d D . P A 1
H89A H 1.1546 1.2589 0.5524 0.147 Uiso 0.518(6) 1 calc R U P A 1
H89B H 1.1230 1.1911 0.5707 0.147 Uiso 0.518(6) 1 calc R U P A 1
H89C H 1.1901 1.2676 0.6266 0.147 Uiso 0.518(6) 1 calc R U P A 1
N22' N 1.0842(19) 1.2596(17) 0.6407(11) 0.129(7) Uiso 0.482(6) 1 d D . P A 2
C88' C 1.1115(16) 1.2566(15) 0.6923(11) 0.086(5) Uiso 0.482(6) 1 d D . P A 2
C89' C 1.1832(18) 1.2783(17) 0.7570(11) 0.098(6) Uiso 0.482(6) 1 d D . P A 2
H89D H 1.2127 1.3319 0.7743 0.147 Uiso 0.482(6) 1 calc R U P A 2
H89E H 1.2316 1.2449 0.7498 0.147 Uiso 0.482(6) 1 calc R U P A 2
H89F H 1.1519 1.2723 0.7892 0.147 Uiso 0.482(6) 1 calc R U 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'
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
C2 Re1 C3 88.3(3) . .
C2 Re1 C1 89.1(3) . .
C3 Re1 C1 86.6(3) . .
C2 Re1 N1 103.5(2) . .
C3 Re1 N1 94.7(2) . .
C1 Re1 N1 167.3(2) . .
C2 Re1 N7 91.3(3) . .
C3 Re1 N7 179.4(3) . .
C1 Re1 N7 92.9(2) . .
N1 Re1 N7 85.84(18) . .
C2 Re1 S1 168.4(2) . .
C3 Re1 S1 93.0(2) . .
C1 Re1 S1 102.4(2) . .
N1 Re1 S1 64.97(14) . .
N7 Re1 S1 87.40(15) . .
C5 Re2 C4 89.5(3) . .
C5 Re2 C6 89.2(4) . .
C4 Re2 C6 89.5(3) . .
C5 Re2 N2 95.6(3) . .
C4 Re2 N2 102.5(3) . .
C6 Re2 N2 167.1(3) . .
C5 Re2 N12 176.2(3) . 2_676
C4 Re2 N12 93.0(3) . 2_676
C6 Re2 N12 93.7(3) . 2_676
N2 Re2 N12 81.03(18) . 2_676
C5 Re2 S2 91.0(2) . .
C4 Re2 S2 167.6(2) . .
C6 Re2 S2 102.9(2) . .
N2 Re2 S2 65.12(14) . .
N12 Re2 S2 85.93(14) 2_676 .
C8 Re3 C7 87.5(3) . .
C8 Re3 C9 88.5(3) . .
C7 Re3 C9 89.3(3) . .
C8 Re3 N3 170.2(3) . .
C7 Re3 N3 101.5(3) . .
C9 Re3 N3 95.4(3) . .
C8 Re3 N9 91.0(3) . .
C7 Re3 N9 96.6(3) . .
C9 Re3 N9 174.0(3) . .
N3 Re3 N9 84.18(19) . .
C8 Re3 S3 106.3(3) . .
C7 Re3 S3 166.1(2) . .
C9 Re3 S3 90.3(2) . .
N3 Re3 S3 64.73(14) . .
N9 Re3 S3 84.10(14) . .
C12 Re4 C10 88.5(3) . .
C12 Re4 C11 88.3(3) . .
C10 Re4 C11 89.3(3) . .
C12 Re4 N4 93.9(3) . .
C10 Re4 N4 100.9(2) . .
C11 Re4 N4 169.6(2) . .
C12 Re4 N8 176.3(3) . .
C10 Re4 N8 94.0(2) . .
C11 Re4 N8 94.4(2) . .
N4 Re4 N8 82.97(17) . .
C12 Re4 S4 93.2(2) . .
C10 Re4 S4 165.8(2) . .
C11 Re4 S4 104.8(2) . .
N4 Re4 S4 64.96(13) . .
N8 Re4 S4 83.73(14) . .
C13 Re5 C14 89.0(3) . .
C13 Re5 C15 89.7(3) . .
C14 Re5 C15 89.6(3) . .
C13 Re5 N5 167.3(3) . .
C14 Re5 N5 96.1(2) . .
C15 Re5 N5 102.0(3) . .
C13 Re5 N11 93.0(2) . .
C14 Re5 N11 177.2(2) . .
C15 Re5 N11 92.5(2) . .
N5 Re5 N11 81.55(18) . .
C13 Re5 S5 102.7(3) . .
C14 Re5 S5 94.6(2) . .
C15 Re5 S5 166.9(2) . .
N5 Re5 S5 65.29(14) . .
N11 Re5 S5 82.94(15) . .
C18 Re6 C17 88.5(3) . .
C18 Re6 C16 89.7(3) . .
C17 Re6 C16 89.8(3) . .
C18 Re6 N6 103.4(2) . .
C17 Re6 N6 91.2(2) . .
C16 Re6 N6 166.9(2) . .
C18 Re6 N10 91.8(2) . .
C17 Re6 N10 176.9(3) . .
C16 Re6 N10 93.3(2) . .
N6 Re6 N10 85.78(18) . .
C18 Re6 S6 168.4(2) . .
C17 Re6 S6 93.5(2) . .
C16 Re6 S6 101.7(2) . .
N6 Re6 S6 65.18(13) . .
N10 Re6 S6 85.57(14) . .
C19 S1 Re1 80.2(2) . .
C20 S2 Re2 80.2(2) . .
C21 S3 Re3 79.8(2) . .
C22 S4 Re4 79.9(2) . .
C23 S5 Re5 79.3(2) . .
C24 S6 Re6 79.8(2) . .
C25 S7 C26 93.2(3) . .
C25 S8 C27 93.6(3) . .
C28 S9 C29 95.7(3) . .
C28 S10 C30 95.8(3) . .
C51 S11 C52 95.1(3) . .
C53 S12 C51 95.5(3) . .
C20 N1 C19 117.9(5) . .
C20 N1 Re1 139.6(4) . .
C19 N1 Re1 102.4(4) . .
C21 N2 C20 118.1(5) . .
C21 N2 Re2 139.7(4) . .
C20 N2 Re2 102.1(4) . .
C19 N3 C21 118.1(5) . .
C19 N3 Re3 138.3(4) . .
C21 N3 Re3 103.6(4) . .
C24 N4 C22 118.4(5) . .
C24 N4 Re4 138.8(4) . .
C22 N4 Re4 102.7(4) . .
C22 N5 C23 117.7(5) . .
C22 N5 Re5 139.9(4) . .
C23 N5 Re5 102.5(4) . .
C23 N6 C24 117.4(5) . .
C23 N6 Re6 139.8(4) . .
C24 N6 Re6 102.4(4) . .
C31 N7 C35 116.1(5) . .
C31 N7 Re1 120.2(4) . .
C35 N7 Re1 123.4(4) . .
C40 N8 C36 117.0(5) . .
C40 N8 Re4 121.1(4) . .
C36 N8 Re4 121.9(4) . .
C41 N9 C45 116.1(5) . .
C41 N9 Re3 126.1(4) . .
C45 N9 Re3 117.7(4) . .
C50 N10 C46 115.7(5) . .
C50 N10 Re6 121.2(4) . .
C46 N10 Re6 122.9(4) . .
C58 N11 C54 116.8(5) . .
C58 N11 Re5 120.1(4) . .
C54 N11 Re5 123.0(4) . .
C59 N12 C63 116.6(6) . .
C59 N12 Re2 120.0(5) . 2_676
C63 N12 Re2 123.3(4) . 2_676
O1 C1 Re1 178.9(7) . .
O2 C2 Re1 177.6(7) . .
O3 C3 Re1 177.4(7) . .
O4 C4 Re2 178.7(7) . .
O5 C5 Re2 179.4(8) . .
O6 C6 Re2 179.3(9) . .
O7 C7 Re3 177.2(7) . .
O8 C8 Re3 178.4(8) . .
O9 C9 Re3 176.7(7) . .
O10 C10 Re4 178.1(7) . .
O11 C11 Re4 178.8(7) . .
O12 C12 Re4 179.5(9) . .
O13 C13 Re5 178.5(7) . .
O14 C14 Re5 179.0(6) . .
O15 C15 Re5 178.4(7) . .
O16 C16 Re6 178.7(6) . .
O17 C17 Re6 179.0(7) . .
O18 C18 Re6 179.7(9) . .
N3 C19 N1 122.0(6) . .
N3 C19 S1 125.7(5) . .
N1 C19 S1 112.3(5) . .
N1 C20 N2 121.6(6) . .
N1 C20 S2 125.8(5) . .
N2 C20 S2 112.6(5) . .
N2 C21 N3 122.3(6) . .
N2 C21 S3 125.9(5) . .
N3 C21 S3 111.8(5) . .
N5 C22 N4 121.8(5) . .
N5 C22 S4 125.8(5) . .
N4 C22 S4 112.4(4) . .
N6 C23 N5 122.6(5) . .
N6 C23 S5 124.9(5) . .
N5 C23 S5 112.5(4) . .
N4 C24 N6 122.0(5) . .
N4 C24 S6 125.6(4) . .
N6 C24 S6 112.4(4) . .
C28 C25 S8 123.7(5) 2_676 .
C28 C25 S7 122.9(5) 2_676 .
S8 C25 S7 113.4(3) . .
C27 C26 C33 127.1(5) . .
C27 C26 S7 116.9(5) . .
C33 C26 S7 115.8(4) . .
C26 C27 C38 128.1(5) . .
C26 C27 S8 116.4(4) . .
C38 C27 S8 115.5(4) . .
C25 C28 S10 123.0(5) 2_676 .
C25 C28 S9 122.1(5) 2_676 .
S10 C28 S9 114.8(3) . .
C30 C29 C43 129.0(5) . .
C30 C29 S9 117.2(4) . .
C43 C29 S9 113.5(4) . .
C29 C30 C48 129.5(6) . .
C29 C30 S10 116.3(4) . .
C48 C30 S10 113.6(4) . .
N7 C31 C32 124.1(6) . .
C31 C32 C33 119.9(6) . .
C32 C33 C34 116.4(6) . .
C32 C33 C26 122.5(6) . .
C34 C33 C26 121.0(5) . .
C35 C34 C33 120.1(6) . .
N7 C35 C34 123.4(7) . .
N8 C36 C37 123.2(6) . .
C36 C37 C38 119.4(6) . .
C39 C38 C37 118.1(5) . .
C39 C38 C27 120.6(6) . .
C37 C38 C27 121.3(5) . .
C38 C39 C40 119.6(6) . .
N8 C40 C39 122.7(6) . .
N9 C41 C42 124.3(6) . .
C41 C42 C43 119.1(6) . .
C42 C43 C44 117.1(6) . .
C42 C43 C29 124.7(6) . .
C44 C43 C29 118.2(5) . .
C45 C44 C43 119.8(6) . .
N9 C45 C44 123.5(6) . .
N10 C46 C47 123.5(6) . .
C46 C47 C48 120.3(6) . .
C49 C48 C47 116.0(5) . .
C49 C48 C30 122.5(6) . .
C47 C48 C30 121.2(6) . .
C48 C49 C50 120.3(6) . .
N10 C50 C49 124.1(6) . .
C51 C51 S12 123.1(6) 2_676 .
C51 C51 S11 122.4(6) 2_676 .
S12 C51 S11 114.5(3) . .
C53 C52 C56 127.1(6) . .
C53 C52 S11 116.8(5) . .
C56 C52 S11 116.1(4) . .
C52 C53 C61 126.4(5) . .
C52 C53 S12 117.8(5) . .
C61 C53 S12 115.5(4) . .
N11 C54 C55 123.4(6) . .
C54 C55 C56 119.2(6) . .
C57 C56 C55 117.9(5) . .
C57 C56 C52 119.8(6) . .
C55 C56 C52 122.3(6) . .
C58 C57 C56 119.4(6) . .
N11 C58 C57 123.2(6) . .
N12 C59 C60 123.5(7) . .
C59 C60 C61 119.2(6) . .
C62 C61 C60 117.7(6) . .
C62 C61 C53 123.3(6) . .
C60 C61 C53 119.0(6) . .
C63 C62 C61 119.2(6) . .
N12 C63 C62 123.6(6) . .
C64 N13 C65 111.5(11) . .
C64 N13 C66 118.8(12) . .
C65 N13 C66 129.6(13) . .
O19 C64 N13 113.0(12) . .
C67 N14 C68 119.9(12) . .
C67 N14 C69 119.6(12) . .
C68 N14 C69 120.5(14) . .
C67' N14 C69' 118.2(12) . .
C67' N14 C68' 116.0(12) . .
C69' N14 C68' 125.4(15) . .
O20 C67 N14 123.9(12) . .
O20' C67' N14 123.0(13) . .
N15 C70 C71 177.2(13) . .
N16 C72 C73 173.9(18) . .
N17 C74 C75 169(2) . .
C76 N18 C77 114.9(16) . .
C76 N18 C78 126.5(18) . .
C77 N18 C78 118.6(10) . .
O21 C76 N18 133(2) . .
C79 N19 C80 128(3) . .
C79 N19 C81 112(3) . .
C80 N19 C81 120(3) . .
O22 C79 N19 121(3) . .
C82 N20 C84 106.0(18) . .
C82 N20 C83 129.7(19) . .
C84 N20 C83 124.3(18) . .
O23 C82 N20 165(3) . .
C85 N21 C86 100(2) . .
C85 N21 C87 142(2) . .
C86 N21 C87 117.7(11) . .
O24 C85 N21 110(2) . .
N22 C88 C89 176(3) . .
N22' C88' C89' 152(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re1 C2 1.915(8) .
Re1 C3 1.919(7) .
Re1 C1 1.930(6) .
Re1 N1 2.179(5) .
Re1 N7 2.230(5) .
Re1 S1 2.5387(18) .
Re2 C5 1.912(8) .
Re2 C4 1.921(7) .
Re2 C6 1.922(7) .
Re2 N2 2.180(5) .
Re2 N12 2.210(5) 2_676
Re2 S2 2.5441(16) .
Re3 C8 1.913(8) .
Re3 C7 1.915(8) .
Re3 C9 1.919(7) .
Re3 N3 2.168(5) .
Re3 N9 2.205(5) .
Re3 S3 2.5515(17) .
Re4 C12 1.919(7) .
Re4 C10 1.921(7) .
Re4 C11 1.922(7) .
Re4 N4 2.171(5) .
Re4 N8 2.206(5) .
Re4 S4 2.5490(16) .
Re5 C13 1.903(7) .
Re5 C14 1.918(6) .
Re5 C15 1.923(8) .
Re5 N5 2.158(5) .
Re5 N11 2.205(5) .
Re5 S5 2.5432(17) .
Re6 C18 1.913(8) .
Re6 C17 1.922(7) .
Re6 C16 1.933(7) .
Re6 N6 2.168(5) .
Re6 N10 2.201(5) .
Re6 S6 2.5393(16) .
S1 C19 1.704(6) .
S2 C20 1.698(7) .
S3 C21 1.716(6) .
S4 C22 1.702(6) .
S5 C23 1.706(6) .
S6 C24 1.706(6) .
S7 C25 1.756(6) .
S7 C26 1.761(6) .
S8 C25 1.745(6) .
S8 C27 1.763(6) .
S9 C28 1.747(6) .
S9 C29 1.756(6) .
S10 C28 1.741(6) .
S10 C30 1.766(6) .
S11 C51 1.757(6) .
S11 C52 1.769(6) .
S12 C53 1.747(6) .
S12 C51 1.752(6) .
N1 C20 1.335(8) .
N1 C19 1.360(8) .
N2 C21 1.326(8) .
N2 C20 1.373(8) .
N3 C19 1.340(8) .
N3 C21 1.351(8) .
N4 C24 1.336(7) .
N4 C22 1.364(8) .
N5 C22 1.335(8) .
N5 C23 1.360(8) .
N6 C23 1.343(7) .
N6 C24 1.360(7) .
N7 C31 1.333(8) .
N7 C35 1.340(8) .
N8 C40 1.343(8) .
N8 C36 1.347(7) .
N9 C41 1.339(8) .
N9 C45 1.354(8) .
N10 C50 1.337(8) .
N10 C46 1.341(8) .
N11 C58 1.342(9) .
N11 C54 1.349(8) .
N12 C59 1.345(8) .
N12 C63 1.347(9) .
N12 Re2 2.210(5) 2_676
C1 O1 1.136(8) .
C2 O2 1.146(9) .
C3 O3 1.140(8) .
C4 O4 1.134(9) .
C5 O5 1.150(9) .
C6 O6 1.139(9) .
C7 O7 1.151(9) .
C8 O8 1.141(9) .
C9 O9 1.145(9) .
C10 O10 1.144(9) .
C11 O11 1.140(8) .
C12 O12 1.144(9) .
C13 O13 1.162(8) .
C14 O14 1.154(7) .
C15 O15 1.143(9) .
C16 O16 1.138(8) .
C17 O17 1.143(8) .
C18 O18 1.154(9) .
C25 C28 1.353(8) 2_676
C26 C27 1.344(8) .
C26 C33 1.482(8) .
C27 C38 1.488(8) .
C28 C25 1.353(8) 2_676
C29 C30 1.352(8) .
C29 C43 1.487(8) .
C30 C48 1.474(8) .
C31 C32 1.376(9) .
C32 C33 1.378(8) .
C33 C34 1.389(9) .
C34 C35 1.377(10) .
C36 C37 1.371(8) .
C37 C38 1.384(9) .
C38 C39 1.374(9) .
C39 C40 1.385(8) .
C41 C42 1.381(9) .
C42 C43 1.388(8) .
C43 C44 1.399(9) .
C44 C45 1.370(9) .
C46 C47 1.380(9) .
C47 C48 1.395(9) .
C48 C49 1.373(9) .
C49 C50 1.382(8) .
C51 C51 1.337(12) 2_676
C52 C53 1.340(8) .
C52 C56 1.474(8) .
C53 C61 1.472(9) .
C54 C55 1.374(8) .
C55 C56 1.387(9) .
C56 C57 1.386(9) .
C57 C58 1.379(9) .
C59 C60 1.385(10) .
C60 C61 1.393(10) .
C61 C62 1.390(9) .
C62 C63 1.382(9) .
O19 C64 1.190(8) .
N13 C64 1.283(8) .
N13 C65 1.431(9) .
N13 C66 1.463(9) .
N14 C67 1.346(9) .
N14 C67' 1.347(9) .
N14 C68 1.447(9) .
N14 C69 1.451(9) .
N14 C69' 1.452(9) .
N14 C68' 1.454(9) .
O20 C67 1.219(9) .
O20' C67' 1.217(9) .
N15 C70 1.145(8) .
C70 C71 1.477(8) .
N16 C72 1.165(9) .
C72 C73 1.471(9) .
N17 C74 1.147(9) .
C74 C75 1.476(9) .
O21 C76 1.220(9) .
N18 C76 1.361(9) .
N18 C77 1.471(9) .
N18 C78 1.474(9) .
O22 C79 1.228(10) .
N19 C79 1.354(10) .
N19 C80 1.456(10) .
N19 C81 1.484(10) .
O23 C82 1.259(10) .
N20 C82 1.406(9) .
N20 C84 1.426(10) .
N20 C83 1.460(9) .
O24 C85 1.235(10) .
N21 C85 1.386(10) .
N21 C86 1.467(10) .
N21 C87 1.490(10) .
N22 C88 1.154(8) .
C88 C89 1.492(8) .
N22' C88' 1.191(8) .
C88' C89' 1.507(8) .
