# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ic18871_sq
_audit_block_doi                 10.5517/ccdc.csd.cc21rmq5
_database_code_depnum_ccdc_archive 'CCDC 1899547'
loop_
_audit_author_name
_audit_author_address
'Biing-Chiau Tzeng'
;National Chung Cheng University
Taiwan
;
_audit_update_record             
;
2019-02-26 deposited with the CCDC.	2019-05-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C107 H56 N18 O18 Re6 S6'
_chemical_formula_weight         3191.25

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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. 
;

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'

_cell_length_a                   35.0760(12)
_cell_length_b                   18.4128(6)
_cell_length_c                   24.6774(15)
_cell_angle_alpha                90
_cell_angle_beta                 133.6765(7)
_cell_angle_gamma                90
_cell_volume                     11527.0(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9757
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      27.47

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_F_000             6056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.119
_exptl_absorpt_coefficient_mu    6.454
_shelx_estimated_absorpt_T_min   0.378
_shelx_estimated_absorpt_T_max   0.514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6866
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BrukerD8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42647
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.128
_diffrn_reflns_theta_max         27.492
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13199
_reflns_number_gt                11372
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0357P)²+73.0707P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13199
_refine_ls_number_parameters     717
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0301
_refine_ls_wR_factor_ref         0.0783
_refine_ls_wR_factor_gt          0.0732
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
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) . ?

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
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) . . ?

_refine_diff_density_max         3.233
_refine_diff_density_min         -1.216
_refine_diff_density_rms         0.149



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ic18872
_audit_block_doi                 10.5517/ccdc.csd.cc21rmr6
_database_code_depnum_ccdc_archive 'CCDC 1899548'
loop_
_audit_author_name
_audit_author_address
'Biing-Chiau Tzeng'
;National Chung Cheng University
Taiwan
;
_audit_update_record             
;
2019-02-26 deposited with the CCDC.	2019-05-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C178 H156 N44 O48 Re12 S24'
_chemical_formula_weight         6683.30

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.6619(6)
_cell_length_b                   19.3037(8)
_cell_length_c                   22.8014(9)
_cell_angle_alpha                114.1808(10)
_cell_angle_beta                 101.7220(11)
_cell_angle_gamma                93.2007(12)
_cell_volume                     5694.2(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9306
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.949
_exptl_crystal_F_000             3200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.119
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.087
_exptl_absorpt_coefficient_mu    6.648
_shelx_estimated_absorpt_T_min   0.505
_shelx_estimated_absorpt_T_max   0.595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6159
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52052
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.057
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             26124
_reflns_number_gt                22161
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0354P)²+43.0248P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         26124
_refine_ls_number_parameters     1192
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.0982
_refine_ls_wR_factor_gt          0.0908
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
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) . ?

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
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) . . ?

_refine_diff_density_max         2.114
_refine_diff_density_min         -1.337
_refine_diff_density_rms         0.169

