#------------------------------------------------------------------------------
#$Date: 2019-11-05 11:29:45 +0200 (Tue, 05 Nov 2019) $
#$Revision: 223306 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/15/7701579.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_7701579
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            'C107 H56 N18 O18 Re6 S6'
_chemical_formula_weight         3191.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc21rmq5
_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                90
_cell_angle_beta                 133.6765(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   35.0760(12)
_cell_length_b                   18.4128(6)
_cell_length_c                   24.6774(15)
_cell_measurement_reflns_used    9757
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.49
_cell_volume                     11527.0(9)
_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 0.998
_diffrn_measurement_device_type  'BrukerD8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            42647
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.492
_diffrn_reflns_theta_min         2.128
_exptl_absorpt_coefficient_mu    6.454
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_description       block
_exptl_crystal_F_000             6056
_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.119
_refine_diff_density_max         3.233
_refine_diff_density_min         -1.216
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     717
_refine_ls_number_reflns         13199
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0357P)²+73.0707P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0783
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11372
_reflns_number_total             13199
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt01115c2.cif
_cod_data_source_block           ic18871_sq
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7701579
_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   0.378
_shelx_estimated_absorpt_t_max   0.514
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.16498(2) 0.27394(2) 0.11742(2) 0.01860(5) Uani 1 1 d . . . . .
Re2 Re 0.26313(2) 0.44143(2) 0.40074(2) 0.01897(5) Uani 1 1 d . . . . .
Re3 Re 0.31439(2) 0.12490(2) 0.42045(2) 0.02084(5) Uani 1 1 d . . . . .
S1 S 0.17814(5) 0.38921(6) 0.18506(7) 0.0224(2) Uani 1 1 d . . . . .
S2 S 0.30794(5) 0.32439(7) 0.47170(7) 0.0254(3) Uani 1 1 d . . . . .
S3 S 0.24995(5) 0.12233(6) 0.27772(7) 0.0226(2) Uani 1 1 d . . . . .
N1 N 0.21614(15) 0.2618(2) 0.2380(2) 0.0186(8) Uani 1 1 d . . . . .
N2 N 0.24349(15) 0.3479(2) 0.3308(2) 0.0200(8) Uani 1 1 d . . . . .
N3 N 0.27507(16) 0.2270(2) 0.3649(2) 0.0210(8) Uani 1 1 d . . . . .
N4 N 0.24018(15) 0.3031(2) 0.1509(2) 0.0199(8) Uani 1 1 d . . . . .
N5 N 0.32591(15) 0.4523(2) 0.4005(2) 0.0204(8) Uani 1 1 d . . . . .
N6 N 0.37059(16) 0.1634(2) 0.4140(2) 0.0216(8) Uani 1 1 d . . . . .
N7 N 0.3512(2) 0.7290(3) 0.2256(3) 0.0445(13) Uani 1 1 d . . . . .
C1 C 0.1225(2) 0.3051(3) 0.0157(3) 0.0267(11) Uani 1 1 d . . . . .
C2 C 0.1633(2) 0.1783(3) 0.0860(3) 0.0260(10) Uani 1 1 d . . . . .
C3 C 0.0995(2) 0.2528(3) 0.0896(3) 0.0305(11) Uani 1 1 d . . . . .
C4 C 0.2089(2) 0.4272(3) 0.4002(3) 0.0285(11) Uani 1 1 d . . . . .
C5 C 0.2220(2) 0.5195(3) 0.3312(3) 0.0241(10) Uani 1 1 d . . . . .
C6 C 0.29507(19) 0.5080(3) 0.4822(3) 0.0247(10) Uani 1 1 d . . . . .
C7 C 0.3447(2) 0.0304(3) 0.4512(3) 0.0280(11) Uani 1 1 d . . . . .
C8 C 0.2627(2) 0.0915(3) 0.4211(3) 0.0287(11) Uani 1 1 d . . . . .
C9 C 0.3607(2) 0.1519(3) 0.5240(3) 0.0287(11) Uani 1 1 d . . . . .
C10 C 0.21597(18) 0.3305(2) 0.2593(3) 0.0183(9) Uani 1 1 d . . . . .
C11 C 0.27381(18) 0.2941(2) 0.3838(3) 0.0198(9) Uani 1 1 d . . . . .
C12 C 0.24505(18) 0.2114(2) 0.2914(3) 0.0199(9) Uani 1 1 d . . . . .
C13 C 0.43528(18) 0.3807(3) 0.1622(3) 0.0202(9) Uani 1 1 d . . . . .
C14 C 0.45652(18) 0.3256(3) 0.1501(3) 0.0211(9) Uani 1 1 d . . . . .
H14 H 0.4502 0.2761 0.1527 0.025 Uiso 1 1 calc R U . . .
C15 C 0.48651(17) 0.3427(3) 0.1345(3) 0.0215(10) Uani 1 1 d . . . . .
C16 C 0.49654(17) 0.4158(3) 0.1314(3) 0.0218(10) Uani 1 1 d . . . . .
C17 C 0.47609(18) 0.4708(3) 0.1437(3) 0.0228(10) Uani 1 1 d . . . . .
H17 H 0.4832 0.5201 0.1421 0.027 Uiso 1 1 calc R U . . .
C18 C 0.44536(18) 0.4539(3) 0.1584(3) 0.0207(9) Uani 1 1 d . . . . .
C19 C 0.40216(18) 0.3622(3) 0.1752(3) 0.0219(10) Uani 1 1 d . . . . .
C20 C 0.37267(19) 0.3482(3) 0.1819(3) 0.0232(10) Uani 1 1 d . . . . .
C21 C 0.2823(2) 0.2580(3) 0.1914(3) 0.0261(11) Uani 1 1 d . . . . .
H21 H 0.2809 0.2148 0.2111 0.031 Uiso 1 1 calc R U . . .
C22 C 0.3268(2) 0.2717(3) 0.2053(3) 0.0271(11) Uani 1 1 d . . . . .
H22 H 0.3555 0.2385 0.2343 0.033 Uiso 1 1 calc R U . . .
C23 C 0.32994(18) 0.3343(3) 0.1767(3) 0.0211(9) Uani 1 1 d . . . . .
C24 C 0.2876(2) 0.3826(3) 0.1379(3) 0.0256(10) Uani 1 1 d . . . . .
H24 H 0.2886 0.4273 0.1198 0.031 Uiso 1 1 calc R U . . .
C25 C 0.2442(2) 0.3647(3) 0.1263(3) 0.0246(10) Uani 1 1 d . . . . .
H25 H 0.2156 0.3979 0.0993 0.029 Uiso 1 1 calc R U . . .
C26 C 0.50926(19) 0.2883(3) 0.1226(3) 0.0249(10) Uani 1 1 d . . . . .
C27 C 0.53154(19) 0.2507(3) 0.1125(3) 0.0262(11) Uani 1 1 d . . . . .
C28 C 0.31286(19) 0.4621(3) 0.3358(3) 0.0248(10) Uani 1 1 d . . . . .
H28 H 0.2767 0.4686 0.2915 0.030 Uiso 1 1 calc R U . . .
C29 C 0.3498(2) 0.4633(3) 0.3306(3) 0.0266(11) Uani 1 1 d . . . . .
H29 H 0.3389 0.4709 0.2835 0.032 Uiso 1 1 calc R U . . .
C30 C 0.40268(19) 0.4532(3) 0.3945(3) 0.0234(10) Uani 1 1 d . . . . .
C31 C 0.4167(2) 0.4458(3) 0.4628(3) 0.0283(11) Uani 1 1 d . . . . .
H31 H 0.4526 0.4412 0.5083 0.034 Uiso 1 1 calc R U . . .
C32 C 0.3771(2) 0.4452(3) 0.4630(3) 0.0258(10) Uani 1 1 d . . . . .
H32 H 0.3867 0.4396 0.5095 0.031 Uiso 1 1 calc R U . . .
C33 C 0.53009(19) 0.4337(3) 0.1189(3) 0.0259(11) Uani 1 1 d . . . . .
C34 C 0.5589(2) 0.4460(3) 0.1106(3) 0.0274(11) Uani 1 1 d . . . . .
C35 C 0.3811(2) 0.1249(3) 0.3789(3) 0.0259(11) Uani 1 1 d . . . . .
H35 H 0.3647 0.0789 0.3585 0.031 Uiso 1 1 calc R U . . .
C36 C 0.41438(19) 0.1491(3) 0.3714(3) 0.0261(10) Uani 1 1 d . . . . .
H36 H 0.4212 0.1199 0.3472 0.031 Uiso 1 1 calc R U . . .
C37 C 0.43792(18) 0.2172(3) 0.3998(3) 0.0232(10) Uani 1 1 d . . . . .
C38 C 0.4285(2) 0.2557(3) 0.4382(3) 0.0279(11) Uani 1 1 d . . . . .
H38 H 0.4453 0.3011 0.4607 0.033 Uiso 1 1 calc R U . . .
C39 C 0.3948(2) 0.2278(3) 0.4434(3) 0.0261(11) Uani 1 1 d . . . . .
H39 H 0.3883 0.2553 0.4689 0.031 Uiso 1 1 calc R U . . .
C40 C 0.42543(19) 0.5131(3) 0.1729(3) 0.0256(10) Uani 1 1 d D U . . .
C41 C 0.41145(19) 0.5598(3) 0.1841(3) 0.0288(12) Uani 1 1 d D . . . .
C42 C 0.3568(3) 0.7370(3) 0.1781(4) 0.0441(15) Uani 1 1 d . . . . .
H42 H 0.3463 0.7820 0.1523 0.053 Uiso 1 1 calc R U . . .
C43 C 0.3768(2) 0.6852(3) 0.1631(3) 0.0352(13) Uani 1 1 d . . . . .
H43 H 0.3803 0.6947 0.1289 0.042 Uiso 1 1 calc R U . . .
C44 C 0.39165(19) 0.6187(3) 0.1995(3) 0.0252(10) Uani 1 1 d . . . . .
C45 C 0.3865(2) 0.6091(3) 0.2501(3) 0.0308(12) Uani 1 1 d . . . . .
H45 H 0.3968 0.5649 0.2769 0.037 Uiso 1 1 calc R U . . .
C46 C 0.3663(2) 0.6655(3) 0.2601(3) 0.0357(13) Uani 1 1 d . . . . .
H46 H 0.3628 0.6582 0.2947 0.043 Uiso 1 1 calc R U . . .
O1 O 0.09703(18) 0.3239(2) -0.0445(2) 0.0446(11) Uani 1 1 d . . . . .
O2 O 0.16074(18) 0.1202(2) 0.0658(2) 0.0423(10) Uani 1 1 d . . . . .
O3 O 0.06053(16) 0.2404(3) 0.0721(2) 0.0497(12) Uani 1 1 d . . . . .
O4 O 0.17662(17) 0.4201(3) 0.4005(3) 0.0468(11) Uani 1 1 d . . . . .
O5 O 0.19629(17) 0.5666(2) 0.2915(2) 0.0383(9) Uani 1 1 d . . . . .
O6 O 0.31454(16) 0.5458(2) 0.5319(2) 0.0405(10) Uani 1 1 d . . . . .
O7 O 0.36329(16) -0.0269(2) 0.4706(3) 0.0464(11) Uani 1 1 d . . . . .
O8 O 0.23274(16) 0.0699(2) 0.4229(2) 0.0444(11) Uani 1 1 d . . . . .
O9 O 0.38950(16) 0.1681(2) 0.5860(2) 0.0382(9) Uani 1 1 d . . . . .
N8 N 0.4720(3) 0.6622(4) 0.1116(4) 0.0703(19) Uani 1 1 d . . . . .
C47 C 0.4877(4) 0.7130(6) 0.1333(7) 0.106(4) Uani 1 1 d . U . . .
C48 C 0.5106(5) 0.7889(7) 0.1475(9) 0.154(6) Uani 1 1 d . U . . .
H48A H 0.5443 0.7852 0.1614 0.231 Uiso 1 1 calc R U . . .
H48B H 0.5162 0.8120 0.1883 0.231 Uiso 1 1 calc R U . . .
H48C H 0.4860 0.8182 0.1019 0.231 Uiso 1 1 calc R U . . .
C49 C 0.2921(5) 0.7382(6) 0.5113(6) 0.091(3) Uani 1 1 d D U . . .
H49 H 0.3225 0.7293 0.5195 0.109 Uiso 1 1 calc R U . . .
C50 C 0.2510(6) 0.6918(7) 0.4648(7) 0.124(4) Uani 1 1 d D U . . .
H50 H 0.2528 0.6528 0.4414 0.148 Uiso 1 1 calc R U . . .
C51 C 0.2060(6) 0.7025(7) 0.4520(7) 0.132(5) Uani 1 1 d D U . . .
H51 H 0.1761 0.6715 0.4205 0.158 Uiso 0.5 1 calc R U P A 2
C52 C 0.1658(11) 0.6449(14) 0.4030(15) 0.169(13) Uani 0.5 1 d D U P B 1
H52A H 0.1331 0.6671 0.3580 0.253 Uiso 0.5 1 calc R U P B 1
H52B H 0.1591 0.6188 0.4303 0.253 Uiso 0.5 1 calc R U P B 1
H52C H 0.1790 0.6108 0.3886 0.253 Uiso 0.5 1 calc R U P B 1
N9 N 0.5777(11) 0.9591(17) 0.2095(15) 0.193(9) Uani 0.487(8) 1 d D U P C 1
C53 C 0.5555(13) 0.9505(16) 0.1485(17) 0.137(7) Uani 0.487(8) 1 d D U P C 1
C54 C 0.5334(11) 0.9565(15) 0.0698(15) 0.149(8) Uani 0.487(8) 1 d D U P C 1
H54A H 0.5018 0.9870 0.0391 0.223 Uiso 0.487(8) 1 calc R U P C 1
H54B H 0.5244 0.9080 0.0474 0.223 Uiso 0.487(8) 1 calc R U P C 1
H54C H 0.5599 0.9784 0.0720 0.223 Uiso 0.487(8) 1 calc R U P C 1
N9' N 0.5247(10) 0.9681(16) -0.0024(15) 0.193(9) Uani 0.513(8) 1 d D . P C 2
C53' C 0.5114(12) 0.9866(16) -0.0570(16) 0.137(7) Uani 0.513(8) 1 d D . P C 2
C54' C 0.5023(10) 0.9914(14) -0.1267(14) 0.149(8) Uani 0.513(8) 1 d D . P C 2
H54D H 0.5190 1.0355 -0.1244 0.223 Uiso 0.513(8) 1 calc R U P C 2
H54E H 0.4644 0.9929 -0.1713 0.223 Uiso 0.513(8) 1 calc R U P C 2
H54F H 0.5178 0.9487 -0.1292 0.223 Uiso 0.513(8) 1 calc R U P C 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 C1 88.1(2) . .
C2 Re1 C3 88.5(2) . .
C1 Re1 C3 86.4(2) . .
C2 Re1 N1 103.08(18) . .
C1 Re1 N1 168.42(17) . .
C3 Re1 N1 96.90(18) . .
C2 Re1 N4 93.98(18) . .
C1 Re1 N4 93.68(19) . .
C3 Re1 N4 177.5(2) . .
N1 Re1 N4 82.52(14) . .
C2 Re1 S1 168.40(15) . .
C1 Re1 S1 103.54(15) . .
C3 Re1 S1 91.94(17) . .
N1 Re1 S1 65.35(10) . .
N4 Re1 S1 85.58(10) . .
C4 Re2 C5 88.0(2) . .
C4 Re2 C6 87.3(2) . .
C5 Re2 C6 89.6(2) . .
C4 Re2 N2 96.69(19) . .
C5 Re2 N2 104.62(18) . .
C6 Re2 N2 165.32(18) . .
C4 Re2 N5 177.26(19) . .
C5 Re2 N5 93.76(18) . .
C6 Re2 N5 94.75(18) . .
N2 Re2 N5 80.86(14) . .
C4 Re2 S2 91.59(17) . .
C5 Re2 S2 169.73(15) . .
C6 Re2 S2 100.65(15) . .
N2 Re2 S2 65.22(11) . .
N5 Re2 S2 86.27(11) . .
C7 Re3 C9 88.8(2) . .
C7 Re3 C8 88.6(2) . .
C9 Re3 C8 90.5(2) . .
C7 Re3 N3 168.9(2) . .
C9 Re3 N3 101.60(19) . .
C8 Re3 N3 95.17(19) . .
C7 Re3 N6 92.37(19) . .
C9 Re3 N6 92.06(19) . .
C8 Re3 N6 177.30(19) . .
N3 Re3 N6 83.45(15) . .
C7 Re3 S3 104.59(16) . .
C9 Re3 S3 166.03(16) . .
C8 Re3 S3 93.65(16) . .
N3 Re3 S3 64.76(11) . .
N6 Re3 S3 83.67(11) . .
C10 S1 Re1 80.23(16) . .
C11 S2 Re2 80.90(17) . .
C12 S3 Re3 79.86(17) . .
C12 N1 C10 117.7(4) . .
C12 N1 Re1 140.0(3) . .
C10 N1 Re1 102.2(3) . .
C10 N2 C11 117.3(4) . .
C10 N2 Re2 140.9(3) . .
C11 N2 Re2 101.7(3) . .
C11 N3 C12 118.7(4) . .
C11 N3 Re3 138.0(3) . .
C12 N3 Re3 103.3(3) . .
C25 N4 C21 116.8(4) . .
C25 N4 Re1 120.5(3) . .
C21 N4 Re1 122.5(3) . .
C28 N5 C32 118.1(4) . .
C28 N5 Re2 119.7(3) . .
C32 N5 Re2 122.1(3) . .
C39 N6 C35 117.4(4) . .
C39 N6 Re3 120.5(3) . .
C35 N6 Re3 122.1(3) . .
C46 N7 C42 115.5(5) . .
O1 C1 Re1 179.3(6) . .
O2 C2 Re1 178.0(5) . .
O3 C3 Re1 178.9(5) . .
O4 C4 Re2 178.5(5) . .
O5 C5 Re2 176.1(4) . .
O6 C6 Re2 178.0(5) . .
O7 C7 Re3 179.3(5) . .
O8 C8 Re3 177.9(5) . .
O9 C9 Re3 178.2(5) . .
N2 C10 N1 122.4(4) . .
N2 C10 S1 125.4(4) . .
N1 C10 S1 112.2(3) . .
N3 C11 N2 121.7(4) . .
N3 C11 S2 126.1(4) . .
N2 C11 S2 112.2(3) . .
N1 C12 N3 122.1(4) . .
N1 C12 S3 125.9(4) . .
N3 C12 S3 112.0(3) . .
C14 C13 C18 118.6(4) . .
C14 C13 C19 120.2(4) . .
C18 C13 C19 121.1(4) . .
C15 C14 C13 120.7(4) . .
C14 C15 C16 120.0(4) . .
C14 C15 C26 122.5(4) . .
C16 C15 C26 117.5(4) . .
C17 C16 C15 119.9(4) . .
C17 C16 C33 120.0(5) . .
C15 C16 C33 120.1(4) . .
C18 C17 C16 120.3(5) . .
C17 C18 C13 120.4(4) . .
C17 C18 C40 118.9(4) . .
C13 C18 C40 120.6(4) . .
C20 C19 C13 176.4(5) . .
C19 C20 C23 170.2(5) . .
N4 C21 C22 123.1(4) . .
C21 C22 C23 119.9(5) . .
C22 C23 C24 117.1(4) . .
C22 C23 C20 123.0(4) . .
C24 C23 C20 119.8(4) . .
C25 C24 C23 119.2(4) . .
N4 C25 C24 123.7(4) . .
C27 C26 C15 171.1(5) . .
C26 C27 C37 169.9(6) . 2_655
N5 C28 C29 122.8(5) . .
C30 C29 C28 119.6(5) . .
C29 C30 C31 117.7(4) . .
C29 C30 C34 120.6(5) . 2_655
C31 C30 C34 121.6(5) . 2_655
C32 C31 C30 118.9(5) . .
N5 C32 C31 122.8(5) . .
C34 C33 C16 177.2(6) . .
C33 C34 C30 173.2(6) . 2_655
N6 C35 C36 123.2(5) . .
C35 C36 C37 119.1(5) . .
C36 C37 C38 117.6(4) . .
C36 C37 C27 123.3(5) . 2_655
C38 C37 C27 119.0(4) . 2_655
C39 C38 C37 119.7(5) . .
N6 C39 C38 122.9(5) . .
C41 C40 C18 177.4(5) . .
C40 C41 C44 177.0(5) . .
N7 C42 C43 125.1(6) . .
C42 C43 C44 118.1(5) . .
C43 C44 C45 117.9(5) . .
C43 C44 C41 121.1(5) . .
C45 C44 C41 120.9(5) . .
C46 C45 C44 118.0(5) . .
N7 C46 C45 125.3(6) . .
N8 C47 C48 163.5(17) . .
C50 C49 C51 126.2(11) . 7_566
C49 C50 C51 118.6(13) . .
C49 C51 C50 115.2(12) 7_566 .
C49 C51 C52 133.0(19) 7_566 .
C50 C51 C52 111.8(18) . .
N9 C53 C54 165(3) . .
N9' C53' C54' 163(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re1 C2 1.909(5) .
Re1 C1 1.919(5) .
Re1 C3 1.929(5) .
Re1 N1 2.180(4) .
Re1 N4 2.217(4) .
Re1 S1 2.5379(12) .
Re2 C4 1.911(5) .
Re2 C5 1.916(5) .
Re2 C6 1.921(5) .
Re2 N2 2.185(4) .
Re2 N5 2.215(4) .
Re2 S2 2.5259(13) .
Re3 C7 1.903(5) .
Re3 C9 1.918(5) .
Re3 C8 1.926(5) .
Re3 N3 2.168(4) .
Re3 N6 2.202(4) .
Re3 S3 2.5537(13) .
S1 C10 1.711(5) .
S2 C11 1.693(5) .
S3 C12 1.708(5) .
N1 C12 1.333(6) .
N1 C10 1.371(6) .
N2 C10 1.340(6) .
N2 C11 1.379(6) .
N3 C11 1.332(6) .
N3 C12 1.358(6) .
N4 C25 1.340(6) .
N4 C21 1.353(6) .
N5 C28 1.335(6) .
N5 C32 1.339(6) .
N6 C39 1.344(6) .
N6 C35 1.350(6) .
N7 C46 1.324(8) .
N7 C42 1.325(8) .
C1 O1 1.137(6) .
C2 O2 1.157(6) .
C3 O3 1.136(6) .
C4 O4 1.146(6) .
C5 O5 1.143(6) .
C6 O6 1.139(6) .
C7 O7 1.155(6) .
C8 O8 1.152(6) .
C9 O9 1.148(6) .
C13 C14 1.407(6) .
C13 C18 1.413(7) .
C13 C19 1.442(7) .
C14 C15 1.383(7) .
C15 C16 1.407(7) .
C15 C26 1.432(7) .
C16 C17 1.390(7) .
C16 C33 1.444(7) .
C17 C18 1.389(7) .
C18 C40 1.467(7) .
C19 C20 1.183(7) .
C20 C23 1.437(6) .
C21 C22 1.372(7) .
C22 C23 1.394(7) .
C23 C24 1.397(7) .
C24 C25 1.379(7) .
C26 C27 1.193(7) .
C27 C37 1.438(7) 2_655
C28 C29 1.388(7) .
C29 C30 1.386(7) .
C30 C31 1.399(7) .
C30 C34 1.443(7) 2_655
C31 C32 1.394(7) .
C33 C34 1.185(7) .
C34 C30 1.443(7) 2_655
C35 C36 1.378(7) .
C36 C37 1.394(7) .
C37 C38 1.394(7) .
C37 C27 1.438(7) 2_655
C38 C39 1.374(7) .
C40 C41 1.114(6) .
C41 C44 1.473(7) .
C42 C43 1.375(8) .
C43 C44 1.389(8) .
C44 C45 1.390(7) .
C45 C46 1.373(8) .
N8 C47 1.028(11) .
C47 C48 1.528(16) .
C49 C50 1.357(9) .
C49 C51 1.390(7) 7_566
C50 C51 1.394(9) .
C51 C49 1.390(7) 7_566
C51 C52 1.489(10) .
N9 C53 1.132(9) .
C53 C54 1.519(9) .
N9' C53' 1.130(9) .
C53' C54' 1.521(9) .
