# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_MS89
_database_code_depnum_ccdc_archive 'CCDC 2265703'
loop_
_audit_author_name
_audit_author_address
'Malaichamy Sathiyendiran'
;university of hyderabad
India
;
_audit_update_record             
;
2023-09-22 deposited with the CCDC.	2023-09-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C72 H45 N12 O9 Re3), 3(C7 H8)'
_chemical_formula_sum            'C165 H114 N24 O18 Re6'
_chemical_formula_weight         3838.00

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'
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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   24.1112(4)
_cell_length_b                   15.4419(3)
_cell_length_c                   20.2080(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.7240(10)
_cell_angle_gamma                90
_cell_volume                     7508.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    28612
_cell_measurement_theta_min      1.9640
_cell_measurement_theta_max      26.6940

_exptl_crystal_description       Block
_exptl_crystal_colour            'Golden Orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_F_000             3732
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    4.891
_shelx_estimated_absorpt_T_min   0.591
_shelx_estimated_absorpt_T_max   0.696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.02573
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60010
_diffrn_reflns_av_unetI/netI     0.0770
_diffrn_reflns_av_R_equivalents  0.0917
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.020
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13194
_reflns_number_gt                9659
_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       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0605P)²] 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         13194
_refine_ls_number_parameters     1032
_refine_ls_number_restraints     589
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0494
_refine_ls_wR_factor_ref         0.1255
_refine_ls_wR_factor_gt          0.1178
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.027
_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 0.82661(2) 0.58758(2) 0.76114(2) 0.04681(11) Uani 1 1 d . . . . .
Re2 Re 0.63558(2) 0.37162(2) 0.88597(2) 0.04577(11) Uani 1 1 d . . . . .
Re3 Re 0.87811(2) 0.20887(2) 0.87145(2) 0.04434(11) Uani 1 1 d . . . . .
O1 O 0.8907(3) 0.3265(5) 0.9936(3) 0.090(2) Uani 1 1 d . . . . .
O2 O 0.8767(3) 0.0557(5) 0.9677(3) 0.088(2) Uani 1 1 d . . . . .
O3 O 1.0052(3) 0.1933(5) 0.8785(3) 0.091(2) Uani 1 1 d . . . . .
O4 O 0.7043(3) 0.4542(5) 1.0023(3) 0.085(2) Uani 1 1 d . . . . .
O5 O 0.5726(3) 0.2622(5) 0.9821(3) 0.091(2) Uani 1 1 d . . . . .
O6 O 0.5427(3) 0.5059(5) 0.8921(3) 0.098(2) Uani 1 1 d . . . . .
O7 O 0.8386(3) 0.6237(5) 0.9097(3) 0.107(3) Uani 1 1 d . . . . .
O8 O 0.9412(3) 0.6659(5) 0.7484(3) 0.100(3) Uani 1 1 d . . . . .
O9 O 0.7760(4) 0.7688(5) 0.7447(4) 0.113(3) Uani 1 1 d . . . . .
N1 N 0.7005(3) 0.2743(4) 0.8774(3) 0.0431(16) Uani 1 1 d . . . . .
N2 N 0.7870(3) 0.2162(4) 0.8675(3) 0.0457(16) Uani 1 1 d . . . . .
N3 N 0.8626(3) 0.1347(4) 0.7800(3) 0.0468(17) Uani 1 1 d . . . . .
N4 N 0.8263(3) 0.1068(5) 0.6779(3) 0.0551(18) Uani 1 1 d . . . . .
N5 N 0.8781(2) 0.3202(4) 0.8035(2) 0.0419(15) Uani 1 1 d . . . . .
N6 N 0.8614(3) 0.4574(4) 0.7673(3) 0.0470(16) Uani 1 1 d . . . . .
N7 N 0.8110(3) 0.5540(4) 0.6568(3) 0.0465(16) Uani 1 1 d . . . . .
N8 N 0.7725(3) 0.4813(4) 0.5704(3) 0.0512(17) Uani 1 1 d . . . . .
N9 N 0.7451(3) 0.5310(5) 0.7704(3) 0.0534(18) Uani 1 1 d . . . . .
N10 N 0.6766(3) 0.4499(4) 0.8137(3) 0.0485(17) Uani 1 1 d . . . . .
N11 N 0.5984(3) 0.3065(4) 0.7985(3) 0.0480(17) Uani 1 1 d . . . . .
N12 N 0.5935(3) 0.2448(5) 0.6997(3) 0.0494(17) Uani 1 1 d . . . . .
C1 C 0.6015(4) 0.4821(6) 0.7222(4) 0.068(3) Uani 1 1 d . . . . .
H1 H 0.573241 0.450783 0.740322 0.082 Uiso 1 1 calc R U . . .
C2 C 0.5916(4) 0.5249(6) 0.6609(4) 0.079(3) Uani 1 1 d D U . . .
C3 C 0.5438(12) 0.5296(19) 0.6172(14) 0.089(4) Uani 0.21(7) 1 d D U P A 1
H3 H 0.512879 0.498049 0.628104 0.107 Uiso 0.21(7) 1 calc R U P A 1
C3A C 0.5382(6) 0.5160(11) 0.6282(9) 0.096(4) Uani 0.79(7) 1 d D U P A 2
H3A H 0.511637 0.480386 0.645551 0.115 Uiso 0.79(7) 1 calc R U P A 2
C4 C 0.539(2) 0.576(2) 0.5610(13) 0.092(4) Uani 0.21(7) 1 d D U P A 1
H4 H 0.505769 0.574678 0.535735 0.110 Uiso 0.21(7) 1 calc R U P A 1
C4A C 0.5262(10) 0.5608(14) 0.5705(9) 0.104(4) Uani 0.79(7) 1 d D U P A 2
H4A H 0.491003 0.557422 0.549038 0.125 Uiso 0.79(7) 1 calc R U P A 2
C5 C 0.583(2) 0.628(2) 0.5378(11) 0.092(4) Uani 0.21(7) 1 d D U P A 1
H5 H 0.578896 0.659303 0.498541 0.110 Uiso 0.21(7) 1 calc R U P A 1
C5A C 0.5684(10) 0.6129(13) 0.5434(7) 0.097(4) Uani 0.79(7) 1 d D U P A 2
H5A H 0.560171 0.643395 0.504344 0.116 Uiso 0.79(7) 1 calc R U P A 2
C6 C 0.632(2) 0.6291(16) 0.5754(10) 0.089(5) Uani 0.21(7) 1 d D U P A 1
H6 H 0.662536 0.661265 0.563555 0.107 Uiso 0.21(7) 1 calc R U P A 1
C6A C 0.6191(9) 0.6185(12) 0.5732(5) 0.091(4) Uani 0.79(7) 1 d D U P A 2
H6A H 0.646027 0.650340 0.552822 0.109 Uiso 0.79(7) 1 calc R U P A 2
C7 C 0.6338(4) 0.5778(7) 0.6348(4) 0.072(3) Uani 1 1 d D U . . .
C8 C 0.6840(4) 0.5863(6) 0.6692(4) 0.071(3) Uani 1 1 d . . . . .
H8 H 0.710675 0.623104 0.653546 0.085 Uiso 1 1 calc R U . . .
C9 C 0.6955(4) 0.5403(6) 0.7276(4) 0.058(2) Uani 1 1 d . . . . .
C10 C 0.6526(4) 0.4872(6) 0.7544(4) 0.055(2) Uani 1 1 d . . . . .
C11 C 0.7266(3) 0.4829(6) 0.8178(3) 0.053(2) Uani 1 1 d . . . . .
H11 H 0.749740 0.472065 0.855528 0.064 Uiso 1 1 calc R U . . .
C12 C 0.6949(3) 0.1857(6) 0.8627(3) 0.049(2) Uani 1 1 d . . . . .
C13 C 0.6477(4) 0.1341(6) 0.8574(4) 0.066(3) Uani 1 1 d . . . . .
H13 H 0.612758 0.157626 0.862502 0.079 Uiso 1 1 calc R U . . .
C14 C 0.6540(4) 0.0460(7) 0.8441(4) 0.064(2) Uani 1 1 d D . . . .
C15 C 0.6113(10) -0.0176(13) 0.8513(18) 0.090(5) Uani 0.54(4) 1 d D U P B 1
H15 H 0.577199 0.000265 0.865477 0.108 Uiso 0.54(4) 1 calc R U P B 1
C15A C 0.6042(9) -0.0028(18) 0.8242(19) 0.086(5) Uani 0.46(4) 1 d D U P B 2
H15A H 0.569636 0.024235 0.822405 0.103 Uiso 0.46(4) 1 calc R U P B 2
C16 C 0.6186(11) -0.1003(12) 0.8385(18) 0.086(5) Uani 0.54(4) 1 d D U P B 1
H16 H 0.588279 -0.137436 0.838526 0.104 Uiso 0.54(4) 1 calc R U P B 1
C16A C 0.6080(13) -0.0860(18) 0.808(2) 0.089(5) Uani 0.46(4) 1 d D U P B 2
H16A H 0.576123 -0.118288 0.797727 0.107 Uiso 0.46(4) 1 calc R U P B 2
C17 C 0.6717(11) -0.1351(12) 0.8245(17) 0.090(5) Uani 0.54(4) 1 d D U P B 1
H17 H 0.677273 -0.193953 0.817795 0.108 Uiso 0.54(4) 1 calc R U P B 1
C17A C 0.6622(13) -0.1260(14) 0.808(2) 0.090(5) Uani 0.46(4) 1 d D U P B 2
H17A H 0.664579 -0.184753 0.798465 0.108 Uiso 0.46(4) 1 calc R U P B 2
C18 C 0.7127(4) -0.0771(7) 0.8217(5) 0.079(3) Uani 1 1 d . U . . .
H18 H 0.747013 -0.096984 0.809542 0.095 Uiso 1 1 calc R U . B 1
C19 C 0.7078(4) 0.0104(6) 0.8356(3) 0.059(2) Uani 1 1 d D . . . .
C20 C 0.7547(3) 0.0632(6) 0.8419(3) 0.052(2) Uani 1 1 d . . . . .
H20 H 0.789887 0.040479 0.836502 0.062 Uiso 1 1 calc R U . . .
C21 C 0.7480(3) 0.1500(6) 0.8562(3) 0.046(2) Uani 1 1 d . . . . .
C22 C 0.7554(3) 0.2848(5) 0.8811(3) 0.048(2) Uani 1 1 d . . . . .
H22 H 0.771342 0.337988 0.892670 0.057 Uiso 1 1 calc R U . . .
C23 C 0.8550(3) 0.3972(5) 0.8119(3) 0.045(2) Uani 1 1 d . . . . .
H23 H 0.834802 0.408124 0.848683 0.054 Uiso 1 1 calc R U . . .
C24 C 0.9058(3) 0.3306(5) 0.7454(3) 0.0426(18) Uani 1 1 d . . . . .
C25 C 0.9387(3) 0.2743(5) 0.7112(3) 0.050(2) Uani 1 1 d . . . . .
H25 H 0.945025 0.218026 0.726202 0.060 Uiso 1 1 calc R U . . .
C26 C 0.9622(3) 0.3041(6) 0.6536(3) 0.053(2) Uani 1 1 d . . . . .
C27 C 0.9956(4) 0.2492(7) 0.6166(4) 0.066(3) Uani 1 1 d . . . . .
H27 H 0.999457 0.190937 0.627742 0.079 Uiso 1 1 calc R U . . .
C28 C 1.0220(4) 0.2823(7) 0.5644(4) 0.082(3) Uani 1 1 d . . . . .
H28 H 1.045018 0.246554 0.541279 0.099 Uiso 1 1 calc R U . . .
C29 C 1.0153(4) 0.3685(7) 0.5451(4) 0.074(3) Uani 1 1 d . . . . .
H29 H 1.033403 0.388703 0.508893 0.088 Uiso 1 1 calc R U . . .
C30 C 0.9831(4) 0.4234(6) 0.5776(4) 0.065(3) Uani 1 1 d . . . . .
H30 H 0.979936 0.480827 0.564099 0.078 Uiso 1 1 calc R U . . .
C31 C 0.9537(3) 0.3942(6) 0.6326(3) 0.050(2) Uani 1 1 d . . . . .
C32 C 0.9211(3) 0.4479(6) 0.6670(3) 0.051(2) Uani 1 1 d . . . . .
H32 H 0.915329 0.505013 0.653583 0.061 Uiso 1 1 calc R U . . .
C33 C 0.8969(3) 0.4166(5) 0.7217(3) 0.0440(19) Uani 1 1 d . . . . .
C34 C 0.8152(3) 0.6046(5) 0.6006(3) 0.049(2) Uani 1 1 d . . . . .
C35 C 0.8394(4) 0.6840(6) 0.5932(4) 0.065(2) Uani 1 1 d . . . . .
H35 H 0.856975 0.712956 0.628990 0.078 Uiso 1 1 calc R U . . .
C36 C 0.8364(5) 0.7189(7) 0.5305(5) 0.092(4) Uani 1 1 d . . . . .
H36 H 0.850962 0.773802 0.523887 0.110 Uiso 1 1 calc R U . . .
C37 C 0.8116(5) 0.6728(8) 0.4762(5) 0.096(4) Uani 1 1 d . . . . .
H37 H 0.810975 0.697588 0.434197 0.115 Uiso 1 1 calc R U . . .
C38 C 0.7889(4) 0.5941(6) 0.4831(4) 0.070(3) Uani 1 1 d . . . . .
H38 H 0.772670 0.563774 0.447082 0.084 Uiso 1 1 calc R U . . .
C39 C 0.7911(3) 0.5602(6) 0.5475(4) 0.053(2) Uani 1 1 d . . . . .
C40 C 0.7861(3) 0.4823(6) 0.6357(3) 0.049(2) Uani 1 1 d . . . . .
H40 H 0.778749 0.436457 0.663661 0.059 Uiso 1 1 calc R U . . .
C41 C 0.8798(3) 0.0516(6) 0.7625(4) 0.053(2) Uani 1 1 d . . . . .
C42 C 0.9106(4) -0.0103(7) 0.7980(5) 0.077(3) Uani 1 1 d . . . . .
H42 H 0.925171 -0.000148 0.841072 0.092 Uiso 1 1 calc R U . . .
C43 C 0.9184(5) -0.0863(8) 0.7667(6) 0.109(4) Uani 1 1 d . . . . .
H43 H 0.939085 -0.129308 0.789068 0.131 Uiso 1 1 calc R U . . .
C44 C 0.8968(5) -0.1030(8) 0.7026(7) 0.124(5) Uani 1 1 d . . . . .
H44 H 0.904097 -0.156223 0.683534 0.149 Uiso 1 1 calc R U . . .
C45 C 0.8650(5) -0.0434(7) 0.6662(5) 0.091(4) Uani 1 1 d . . . . .
H45 H 0.850286 -0.054786 0.623339 0.109 Uiso 1 1 calc R U . . .
C46 C 0.8565(4) 0.0334(6) 0.6974(4) 0.060(2) Uani 1 1 d . . . . .
C47 C 0.8310(3) 0.1648(5) 0.7281(3) 0.0458(19) Uani 1 1 d . . . . .
H47 H 0.814354 0.219101 0.726719 0.055 Uiso 1 1 calc R U . . .
C48 C 0.5438(3) 0.2775(5) 0.7854(3) 0.046(2) Uani 1 1 d . . . . .
C49 C 0.4971(3) 0.2803(6) 0.8214(4) 0.055(2) Uani 1 1 d . . . . .
H49 H 0.497737 0.308088 0.862265 0.066 Uiso 1 1 calc R U . . .
C50 C 0.4502(4) 0.2414(7) 0.7952(4) 0.072(3) Uani 1 1 d . . . . .
H50 H 0.418512 0.242754 0.819196 0.086 Uiso 1 1 calc R U . . .
C51 C 0.4474(4) 0.2000(6) 0.7347(4) 0.067(3) Uani 1 1 d . . . . .
H51 H 0.414342 0.173916 0.719078 0.080 Uiso 1 1 calc R U . . .
C52 C 0.4929(4) 0.1965(6) 0.6968(4) 0.066(3) Uani 1 1 d . . . . .
H52 H 0.491602 0.168913 0.655831 0.079 Uiso 1 1 calc R U . . .
C53 C 0.5411(4) 0.2369(6) 0.7235(3) 0.055(2) Uani 1 1 d . . . . .
C54 C 0.6254(3) 0.2866(5) 0.7459(3) 0.049(2) Uani 1 1 d . . . . .
H54 H 0.662519 0.300285 0.741429 0.059 Uiso 1 1 calc R U . . .
C55 C 0.6061(4) 0.2173(7) 0.6335(4) 0.079(3) Uani 1 1 d . . . . .
H55A H 0.579967 0.244348 0.601342 0.095 Uiso 1 1 calc R U . . .
H55B H 0.601223 0.155106 0.629932 0.095 Uiso 1 1 calc R U . . .
C56 C 0.6654(4) 0.2406(7) 0.6168(3) 0.064(3) Uani 1 1 d . . . . .
C57 C 0.7076(4) 0.1772(6) 0.6253(3) 0.063(3) Uani 1 1 d . . . . .
H57 H 0.699646 0.123981 0.644128 0.075 Uiso 1 1 calc R U . . .
C58 C 0.7603(4) 0.1936(6) 0.6060(3) 0.052(2) Uani 1 1 d . . . . .
C59 C 0.7706(4) 0.2710(6) 0.5766(3) 0.051(2) Uani 1 1 d . . . . .
H59 H 0.805846 0.281830 0.562342 0.062 Uiso 1 1 calc R U . . .
C60 C 0.7302(4) 0.3330(6) 0.5675(3) 0.048(2) Uani 1 1 d . . . . .
C61 C 0.6782(4) 0.3176(6) 0.5876(3) 0.051(2) Uani 1 1 d . . . . .
H61 H 0.650973 0.360012 0.581381 0.061 Uiso 1 1 calc R U . . .
C62 C 0.7409(4) 0.4163(6) 0.5303(4) 0.070(3) Uani 1 1 d . . . . .
H62A H 0.761126 0.402557 0.491709 0.084 Uiso 1 1 calc R U . . .
H62B H 0.705470 0.441150 0.514713 0.084 Uiso 1 1 calc R U . . .
C63 C 0.8016(4) 0.1214(7) 0.6105(4) 0.084(3) Uani 1 1 d . . . . .
H63A H 0.783525 0.068599 0.594724 0.101 Uiso 1 1 calc R U . . .
H63B H 0.831103 0.134222 0.581529 0.101 Uiso 1 1 calc R U . . .
C64 C 0.5971(3) 0.3021(6) 0.9462(4) 0.053(2) Uani 1 1 d . . . . .
C65 C 0.6780(4) 0.4251(6) 0.9596(4) 0.061(2) Uani 1 1 d . . . . .
C66 C 0.5777(4) 0.4563(7) 0.8899(4) 0.062(2) Uani 1 1 d . . . . .
C67 C 0.8353(4) 0.6094(6) 0.8547(4) 0.062(2) Uani 1 1 d . . . . .
C68 C 0.7944(4) 0.7010(6) 0.7505(4) 0.068(3) Uani 1 1 d . . . . .
C69 C 0.8988(4) 0.6358(7) 0.7522(4) 0.062(3) Uani 1 1 d . . . . .
C70 C 0.8857(3) 0.2821(6) 0.9477(4) 0.054(2) Uani 1 1 d . . . . .
C71 C 0.8776(3) 0.1125(7) 0.9304(4) 0.061(2) Uani 1 1 d . . . . .
C72 C 0.9567(4) 0.1993(6) 0.8740(3) 0.058(2) Uani 1 1 d . . . . .
C77 C 0.6008(5) 0.6067(8) 1.0380(6) 0.159(6) Uani 1 1 d DG U . . .
H77 H 0.569471 0.604369 1.008645 0.191 Uiso 1 1 calc R U . . .
C76 C 0.5997(4) 0.5688(7) 1.1003(7) 0.227(8) Uani 1 1 d DG U . . .
H76 H 0.567740 0.541202 1.112656 0.273 Uiso 1 1 calc R U . . .
C75 C 0.6465(6) 0.5723(7) 1.1442(4) 0.210(8) Uani 1 1 d DG U . . .
H75 H 0.645848 0.546995 1.185881 0.252 Uiso 1 1 calc R U . . .
C74 C 0.6944(5) 0.6136(8) 1.1257(6) 0.170(6) Uani 1 1 d DG U . . .
H74 H 0.725689 0.615954 1.155095 0.204 Uiso 1 1 calc R U . . .
C73 C 0.6954(5) 0.6515(7) 1.0634(7) 0.208(7) Uani 1 1 d DG U . . .
H73 H 0.727422 0.679120 1.051084 0.250 Uiso 1 1 calc R U . . .
C78 C 0.6486(6) 0.6480(8) 1.0196(5) 0.210(7) Uani 1 1 d DG U . . .
C79 C 0.6563(10) 0.6855(15) 0.9573(9) 0.299(10) Uani 1 1 d D U . . .
H79A H 0.622575 0.680895 0.929648 0.449 Uiso 1 1 calc R U . . .
H79B H 0.666047 0.745460 0.963101 0.449 Uiso 1 1 calc R U . . .
H79C H 0.685677 0.655775 0.936779 0.449 Uiso 1 1 calc R U . . .
C84 C 1.0331(11) 0.0410(17) 0.5058(13) 0.175(6) Uani 0.5 1 d DG U P C -1
H84 H 1.054958 0.084196 0.488838 0.209 Uiso 0.5 1 calc R U P C -1
C85 C 0.9931(13) -0.001(2) 0.4647(9) 0.172(7) Uani 0.5 1 d DG U P C -1
C80 C 0.9604(10) -0.0653(17) 0.4901(12) 0.178(6) Uani 0.5 1 d DG U P C -1
H80 H 0.933593 -0.093200 0.462554 0.214 Uiso 0.5 1 calc R U P C -1
C81 C 0.9676(10) -0.0881(14) 0.5566(13) 0.173(7) Uani 0.5 1 d DG U P C -1
H81 H 0.945727 -0.131298 0.573603 0.207 Uiso 0.5 1 calc R U P C -1
C82 C 1.0076(12) -0.0464(18) 0.5978(8) 0.174(7) Uani 0.5 1 d DG U P C -1
H82 H 1.012477 -0.061650 0.642271 0.209 Uiso 0.5 1 calc R U P C -1
C83 C 1.0403(10) 0.0182(17) 0.5724(12) 0.175(7) Uani 0.5 1 d DG U P C -1
H83 H 1.067093 0.046097 0.599890 0.210 Uiso 0.5 1 calc R U P C -1
C86 C 0.9843(16) 0.025(3) 0.3917(12) 0.175(10) Uani 0.5 1 d D U P C -1
H86A H 1.009892 0.069897 0.381959 0.262 Uiso 0.5 1 calc R U P C -1
H86B H 0.990447 -0.024674 0.364334 0.262 Uiso 0.5 1 calc R U P C -1
H86C H 0.946887 0.045166 0.382870 0.262 Uiso 0.5 1 calc R U P C -1


_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 C69 1.914(10) . ?
Re1 C67 1.918(8) . ?
Re1 C68 1.923(10) . ?
Re1 N9 2.170(7) . ?
Re1 N6 2.179(6) . ?
Re1 N7 2.180(5) . ?
Re2 C64 1.908(8) . ?
Re2 C66 1.918(10) . ?
Re2 C65 1.935(9) . ?
Re2 N11 2.176(6) . ?
Re2 N10 2.181(6) . ?
Re2 N1 2.186(6) . ?
Re3 C72 1.898(9) . ?
Re3 C71 1.906(9) . ?
Re3 C70 1.911(9) . ?
Re3 N3 2.185(6) . ?
Re3 N2 2.196(6) . ?
Re3 N5 2.199(6) . ?
O1 C70 1.152(9) . ?
O2 C71 1.158(9) . ?
O3 C72 1.171(9) . ?
O4 C65 1.129(9) . ?
O5 C64 1.144(9) . ?
O6 C66 1.143(10) . ?
O7 C67 1.131(8) . ?
O8 C69 1.129(9) . ?
O9 C68 1.140(10) . ?
N1 C22 1.329(9) . ?
N1 C12 1.404(10) . ?
N2 C22 1.344(9) . ?
N2 C21 1.398(9) . ?
N3 C47 1.338(8) . ?
N3 C41 1.401(10) . ?
N4 C47 1.353(9) . ?
N4 C46 1.390(10) . ?
N4 C63 1.467(9) . ?
N5 C23 1.329(9) . ?
N5 C24 1.398(8) . ?
N6 C23 1.312(9) . ?
N6 C33 1.443(9) . ?
N7 C40 1.317(9) . ?
N7 C34 1.388(9) . ?
N8 C40 1.340(8) . ?
N8 C39 1.387(10) . ?
N8 C62 1.471(9) . ?
N9 C11 1.314(9) . ?
N9 C9 1.436(9) . ?
N10 C11 1.307(9) . ?
N10 C10 1.418(9) . ?
N11 C54 1.319(8) . ?
N11 C48 1.398(9) . ?
N12 C54 1.337(9) . ?
N12 C53 1.388(9) . ?
N12 C55 1.453(8) . ?
C1 C10 1.359(11) . ?
C1 C2 1.409(11) . ?
C1 H1 0.9300 . ?
C2 C3 1.41(2) . ?
C2 C3A 1.416(13) . ?
C2 C7 1.431(13) . ?
C3 C4 1.341(19) . ?
C3 H3 0.9300 . ?
C3A C4A 1.370(14) . ?
C3A H3A 0.9300 . ?
C4 C5 1.43(2) . ?
C4 H4 0.9300 . ?
C4A C5A 1.433(16) . ?
C4A H4A 0.9300 . ?
C5 C6 1.36(2) . ?
C5 H5 0.9300 . ?
C5A C6A 1.330(14) . ?
C5A H5A 0.9300 . ?
C6 C7 1.44(2) . ?
C6 H6 0.9300 . ?
C6A C7 1.420(12) . ?
C6A H6A 0.9300 . ?
C7 C8 1.363(12) . ?
C8 C9 1.389(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.453(11) . ?
C11 H11 0.9300 . ?
C12 C13 1.388(11) . ?
C12 C21 1.407(10) . ?
C13 C14 1.397(12) . ?
C13 H13 0.9300 . ?
C14 C19 1.430(12) . ?
C14 C15 1.437(16) . ?
C14 C15A 1.453(17) . ?
C15 C16 1.317(17) . ?
C15 H15 0.9300 . ?
C15A C16A 1.329(18) . ?
C15A H15A 0.9300 . ?
C16 C17 1.433(18) . ?
C16 H16 0.9300 . ?
C16A C17A 1.445(19) . ?
C16A H16A 0.9300 . ?
C17 C18 1.34(2) . ?
C17 H17 0.9300 . ?
C17A C18 1.44(2) . ?
C17A H17A 0.9300 . ?
C18 C19 1.387(12) . ?
C18 H18 0.9300 . ?
C19 C20 1.393(11) . ?
C20 C21 1.383(11) . ?
C20 H20 0.9300 . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.390(10) . ?
C24 C33 1.423(10) . ?
C25 C26 1.405(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.415(11) . ?
C26 C31 1.465(11) . ?
C27 C28 1.367(11) . ?
C27 H27 0.9300 . ?
C28 C29 1.394(13) . ?
C28 H28 0.9300 . ?
C29 C30 1.348(12) . ?
C29 H29 0.9300 . ?
C30 C31 1.429(10) . ?
C30 H30 0.9300 . ?
C31 C32 1.364(10) . ?
C32 C33 1.370(9) . ?
C32 H32 0.9300 . ?
C34 C35 1.370(11) . ?
C34 C39 1.371(10) . ?
C35 C36 1.374(11) . ?
C35 H35 0.9300 . ?
C36 C37 1.409(13) . ?
C36 H36 0.9300 . ?
C37 C38 1.344(12) . ?
C37 H37 0.9300 . ?
C38 C39 1.400(10) . ?
C38 H38 0.9300 . ?
C40 H40 0.9300 . ?
C41 C42 1.383(11) . ?
C41 C46 1.424(10) . ?
C42 C43 1.353(13) . ?
C42 H42 0.9300 . ?
C43 C44 1.387(14) . ?
C43 H43 0.9300 . ?
C44 C45 1.380(14) . ?
C44 H44 0.9300 . ?
C45 C46 1.365(11) . ?
C45 H45 0.9300 . ?
C47 H47 0.9300 . ?
C48 C49 1.381(10) . ?
C48 C53 1.396(10) . ?
C49 C50 1.357(11) . ?
C49 H49 0.9300 . ?
C50 C51 1.379(11) . ?
C50 H50 0.9300 . ?
C51 C52 1.379(11) . ?
C51 H51 0.9300 . ?
C52 C53 1.395(11) . ?
C52 H52 0.9300 . ?
C54 H54 0.9300 . ?
C55 C56 1.533(11) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 C61 1.372(12) . ?
C56 C57 1.414(12) . ?
C57 C58 1.378(11) . ?
C57 H57 0.9300 . ?
C58 C59 1.365(11) . ?
C58 C63 1.493(11) . ?
C59 C60 1.369(11) . ?
C59 H59 0.9300 . ?
C60 C61 1.365(10) . ?
C60 C62 1.519(11) . ?
C61 H61 0.9300 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C77 C76 1.3900 . ?
C77 C78 1.3900 . ?
C77 H77 0.9300 . ?
C76 C75 1.3900 . ?
C76 H76 0.9300 . ?
C75 C74 1.3900 . ?
C75 H75 0.9300 . ?
C74 C73 1.3900 . ?
C74 H74 0.9300 . ?
C73 C78 1.3900 . ?
C73 H73 0.9300 . ?
C78 C79 1.408(15) . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C84 C85 1.3900 . ?
C84 C83 1.3900 . ?
C84 H84 0.9300 . ?
C85 C80 1.3900 . ?
C85 C86 1.529(17) . ?
C80 C81 1.3900 . ?
C80 H80 0.9300 . ?
C81 C82 1.3900 . ?
C81 H81 0.9300 . ?
C82 C83 1.3900 . ?
C82 H82 0.9300 . ?
C83 H83 0.9300 . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?

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
C69 Re1 C67 89.0(3) . . ?
C69 Re1 C68 89.9(4) . . ?
C67 Re1 C68 88.2(4) . . ?
C69 Re1 N9 179.1(3) . . ?
C67 Re1 N9 91.6(3) . . ?
C68 Re1 N9 90.8(4) . . ?
C69 Re1 N6 90.9(3) . . ?
C67 Re1 N6 95.1(3) . . ?
C68 Re1 N6 176.7(3) . . ?
N9 Re1 N6 88.4(3) . . ?
C69 Re1 N7 95.9(3) . . ?
C67 Re1 N7 174.7(3) . . ?
C68 Re1 N7 93.7(3) . . ?
N9 Re1 N7 83.5(2) . . ?
N6 Re1 N7 83.0(2) . . ?
C64 Re2 C66 88.4(4) . . ?
C64 Re2 C65 90.2(3) . . ?
C66 Re2 C65 91.5(3) . . ?
C64 Re2 N11 93.8(3) . . ?
C66 Re2 N11 94.9(3) . . ?
C65 Re2 N11 172.5(3) . . ?
C64 Re2 N10 177.4(3) . . ?
C66 Re2 N10 90.7(3) . . ?
C65 Re2 N10 92.2(3) . . ?
N11 Re2 N10 83.9(2) . . ?
C64 Re2 N1 92.6(3) . . ?
C66 Re2 N1 177.8(3) . . ?
C65 Re2 N1 90.5(3) . . ?
N11 Re2 N1 83.0(2) . . ?
N10 Re2 N1 88.3(2) . . ?
C72 Re3 C71 88.2(3) . . ?
C72 Re3 C70 88.9(3) . . ?
C71 Re3 C70 87.8(4) . . ?
C72 Re3 N3 95.7(3) . . ?
C71 Re3 N3 96.4(3) . . ?
C70 Re3 N3 173.9(3) . . ?
C72 Re3 N2 178.4(3) . . ?
C71 Re3 N2 90.9(3) . . ?
C70 Re3 N2 92.4(3) . . ?
N3 Re3 N2 83.1(2) . . ?
C72 Re3 N5 92.1(3) . . ?
C71 Re3 N5 179.7(3) . . ?
C70 Re3 N5 92.1(3) . . ?
N3 Re3 N5 83.6(2) . . ?
N2 Re3 N5 88.7(2) . . ?
C22 N1 C12 102.3(7) . . ?
C22 N1 Re2 128.8(6) . . ?
C12 N1 Re2 128.8(5) . . ?
C22 N2 C21 103.1(7) . . ?
C22 N2 Re3 127.8(5) . . ?
C21 N2 Re3 128.9(5) . . ?
C47 N3 C41 106.3(6) . . ?
C47 N3 Re3 122.6(5) . . ?
C41 N3 Re3 131.1(5) . . ?
C47 N4 C46 108.0(6) . . ?
C47 N4 C63 127.1(7) . . ?
C46 N4 C63 124.3(7) . . ?
C23 N5 C24 103.4(6) . . ?
C23 N5 Re3 127.0(5) . . ?
C24 N5 Re3 129.4(5) . . ?
C23 N6 C33 103.3(6) . . ?
C23 N6 Re1 129.2(5) . . ?
C33 N6 Re1 127.5(5) . . ?
C40 N7 C34 105.3(6) . . ?
C40 N7 Re1 124.0(5) . . ?
C34 N7 Re1 129.9(5) . . ?
C40 N8 C39 104.8(7) . . ?
C40 N8 C62 129.5(7) . . ?
C39 N8 C62 125.6(6) . . ?
C11 N9 C9 100.8(7) . . ?
C11 N9 Re1 130.0(5) . . ?
C9 N9 Re1 129.1(5) . . ?
C11 N10 C10 102.7(6) . . ?
C11 N10 Re2 129.0(5) . . ?
C10 N10 Re2 127.8(5) . . ?
C54 N11 C48 106.3(6) . . ?
C54 N11 Re2 124.3(5) . . ?
C48 N11 Re2 129.4(4) . . ?
C54 N12 C53 107.1(6) . . ?
C54 N12 C55 129.7(7) . . ?
C53 N12 C55 122.9(7) . . ?
C10 C1 C2 119.4(9) . . ?
C10 C1 H1 120.3 . . ?
C2 C1 H1 120.3 . . ?
C3 C2 C1 131(2) . . ?
C1 C2 C3A 117.5(14) . . ?
C3 C2 C7 108(2) . . ?
C1 C2 C7 120.5(8) . . ?
C3A C2 C7 122.0(13) . . ?
C4 C3 C2 125(2) . . ?
C4 C3 H3 117.4 . . ?
C2 C3 H3 117.4 . . ?
C4A C3A C2 118.9(13) . . ?
C4A C3A H3A 120.6 . . ?
C2 C3A H3A 120.6 . . ?
C3 C4 C5 123.8(18) . . ?
C3 C4 H4 118.1 . . ?
C5 C4 H4 118.1 . . ?
C3A C4A C5A 119.5(11) . . ?
C3A C4A H4A 120.2 . . ?
C5A C4A H4A 120.2 . . ?
C6 C5 C4 117.2(17) . . ?
C6 C5 H5 121.4 . . ?
C4 C5 H5 121.4 . . ?
C6A C5A C4A 121.3(11) . . ?
C6A C5A H5A 119.4 . . ?
C4A C5A H5A 119.4 . . ?
C5 C6 C7 115.9(19) . . ?
C5 C6 H6 122.0 . . ?
C7 C6 H6 122.0 . . ?
C5A C6A C7 122.4(13) . . ?
C5A C6A H6A 118.8 . . ?
C7 C6A H6A 118.8 . . ?
C8 C7 C6A 124.5(14) . . ?
C8 C7 C2 119.7(9) . . ?
C6A C7 C2 115.8(13) . . ?
C8 C7 C6 110(2) . . ?
C2 C7 C6 130(2) . . ?
C7 C8 C9 120.4(10) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C8 C9 N9 132.5(9) . . ?
C8 C9 C10 119.8(8) . . ?
N9 C9 C10 107.7(7) . . ?
C1 C10 N10 133.6(8) . . ?
C1 C10 C9 120.0(8) . . ?
N10 C10 C9 106.5(7) . . ?
N10 C11 N9 122.0(7) . . ?
N10 C11 H11 119.0 . . ?
N9 C11 H11 119.0 . . ?
C13 C12 N1 130.0(8) . . ?
C13 C12 C21 120.9(9) . . ?
N1 C12 C21 109.0(7) . . ?
C12 C13 C14 118.4(9) . . ?
C12 C13 H13 120.8 . . ?
C14 C13 H13 120.8 . . ?
C13 C14 C19 120.5(9) . . ?
C13 C14 C15 124.0(12) . . ?
C19 C14 C15 114.3(13) . . ?
C13 C14 C15A 117.4(14) . . ?
C19 C14 C15A 120.5(13) . . ?
C16 C15 C14 122.5(16) . . ?
C16 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C16A C15A C14 119.9(16) . . ?
C16A C15A H15A 120.0 . . ?
C14 C15A H15A 120.0 . . ?
C15 C16 C17 122.4(15) . . ?
C15 C16 H16 118.8 . . ?
C17 C16 H16 118.8 . . ?
C15A C16A C17A 119.5(16) . . ?
C15A C16A H16A 120.3 . . ?
C17A C16A H16A 120.3 . . ?
C18 C17 C16 115.4(15) . . ?
C18 C17 H17 122.3 . . ?
C16 C17 H17 122.3 . . ?
C16A C17A C18 121.8(16) . . ?
C16A C17A H17A 119.1 . . ?
C18 C17A H17A 119.1 . . ?
C17 C18 C19 124.8(14) . . ?
C19 C18 C17A 117.8(15) . . ?
C17 C18 H18 117.6 . . ?
C19 C18 H18 117.6 . . ?
C18 C19 C20 120.6(9) . . ?
C18 C19 C14 119.3(9) . . ?
C20 C19 C14 120.1(9) . . ?
C21 C20 C19 118.7(8) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C20 C21 N2 131.0(8) . . ?
C20 C21 C12 121.3(8) . . ?
N2 C21 C12 107.7(8) . . ?
N1 C22 N2 117.8(7) . . ?
N1 C22 H22 121.1 . . ?
N2 C22 H22 121.1 . . ?
N6 C23 N5 118.5(6) . . ?
N6 C23 H23 120.7 . . ?
N5 C23 H23 120.7 . . ?
C25 C24 N5 131.6(7) . . ?
C25 C24 C33 119.6(7) . . ?
N5 C24 C33 108.7(6) . . ?
C24 C25 C26 118.7(8) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
C25 C26 C27 121.0(8) . . ?
C25 C26 C31 119.6(7) . . ?
C27 C26 C31 119.4(7) . . ?
C28 C27 C26 119.5(9) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C27 C28 C29 121.5(9) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
C30 C29 C28 121.6(9) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C29 C30 C31 120.8(9) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C32 C31 C30 122.4(8) . . ?
C32 C31 C26 120.3(7) . . ?
C30 C31 C26 117.2(8) . . ?
C31 C32 C33 119.0(8) . . ?
C31 C32 H32 120.5 . . ?
C33 C32 H32 120.5 . . ?
C32 C33 C24 122.6(7) . . ?
C32 C33 N6 131.4(8) . . ?
C24 C33 N6 106.0(6) . . ?
C35 C34 C39 121.6(7) . . ?
C35 C34 N7 130.3(7) . . ?
C39 C34 N7 108.0(7) . . ?
C34 C35 C36 117.1(9) . . ?
C34 C35 H35 121.5 . . ?
C36 C35 H35 121.5 . . ?
C35 C36 C37 120.9(10) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 H36 119.6 . . ?
C38 C37 C36 122.1(9) . . ?
C38 C37 H37 119.0 . . ?
C36 C37 H37 119.0 . . ?
C37 C38 C39 116.4(9) . . ?
C37 C38 H38 121.8 . . ?
C39 C38 H38 121.8 . . ?
C34 C39 N8 107.9(7) . . ?
C34 C39 C38 121.9(8) . . ?
N8 C39 C38 130.2(8) . . ?
N7 C40 N8 113.9(7) . . ?
N7 C40 H40 123.0 . . ?
N8 C40 H40 123.0 . . ?
C42 C41 N3 131.2(8) . . ?
C42 C41 C46 120.6(9) . . ?
N3 C41 C46 108.0(7) . . ?
C43 C42 C41 116.3(9) . . ?
C43 C42 H42 121.9 . . ?
C41 C42 H42 121.9 . . ?
C42 C43 C44 122.8(10) . . ?
C42 C43 H43 118.6 . . ?
C44 C43 H43 118.6 . . ?
C45 C44 C43 122.5(10) . . ?
C45 C44 H44 118.8 . . ?
C43 C44 H44 118.8 . . ?
C46 C45 C44 115.3(9) . . ?
C46 C45 H45 122.4 . . ?
C44 C45 H45 122.4 . . ?
C45 C46 N4 131.9(8) . . ?
C45 C46 C41 122.5(9) . . ?
N4 C46 C41 105.6(7) . . ?
N3 C47 N4 112.0(7) . . ?
N3 C47 H47 124.0 . . ?
N4 C47 H47 124.0 . . ?
C49 C48 C53 119.5(8) . . ?
C49 C48 N11 132.8(7) . . ?
C53 C48 N11 107.6(6) . . ?
C50 C49 C48 118.0(8) . . ?
C50 C49 H49 121.0 . . ?
C48 C49 H49 121.0 . . ?
C49 C50 C51 122.8(8) . . ?
C49 C50 H50 118.6 . . ?
C51 C50 H50 118.6 . . ?
C52 C51 C50 121.1(9) . . ?
C52 C51 H51 119.4 . . ?
C50 C51 H51 119.4 . . ?
C51 C52 C53 116.1(8) . . ?
C51 C52 H52 121.9 . . ?
C53 C52 H52 121.9 . . ?
N12 C53 C52 131.2(7) . . ?
N12 C53 C48 106.3(7) . . ?
C52 C53 C48 122.5(8) . . ?
N11 C54 N12 112.6(7) . . ?
N11 C54 H54 123.7 . . ?
N12 C54 H54 123.7 . . ?
N12 C55 C56 112.8(6) . . ?
N12 C55 H55A 109.0 . . ?
C56 C55 H55A 109.0 . . ?
N12 C55 H55B 109.0 . . ?
C56 C55 H55B 109.0 . . ?
H55A C55 H55B 107.8 . . ?
C61 C56 C57 118.2(9) . . ?
C61 C56 C55 122.5(10) . . ?
C57 C56 C55 119.0(10) . . ?
C58 C57 C56 120.5(9) . . ?
C58 C57 H57 119.7 . . ?
C56 C57 H57 119.7 . . ?
C59 C58 C57 118.8(9) . . ?
C59 C58 C63 122.8(9) . . ?
C57 C58 C63 118.0(9) . . ?
C58 C59 C60 121.6(8) . . ?
C58 C59 H59 119.2 . . ?
C60 C59 H59 119.2 . . ?
C61 C60 C59 119.8(8) . . ?
C61 C60 C62 118.9(9) . . ?
C59 C60 C62 121.2(8) . . ?
C60 C61 C56 121.1(9) . . ?
C60 C61 H61 119.5 . . ?
C56 C61 H61 119.5 . . ?
N8 C62 C60 113.8(6) . . ?
N8 C62 H62A 108.8 . . ?
C60 C62 H62A 108.8 . . ?
N8 C62 H62B 108.8 . . ?
C60 C62 H62B 108.8 . . ?
H62A C62 H62B 107.7 . . ?
N4 C63 C58 113.7(6) . . ?
N4 C63 H63A 108.8 . . ?
C58 C63 H63A 108.8 . . ?
N4 C63 H63B 108.8 . . ?
C58 C63 H63B 108.8 . . ?
H63A C63 H63B 107.7 . . ?
O5 C64 Re2 177.9(8) . . ?
O4 C65 Re2 177.5(8) . . ?
O6 C66 Re2 179.1(9) . . ?
O7 C67 Re1 177.5(9) . . ?
O9 C68 Re1 178.8(10) . . ?
O8 C69 Re1 178.0(9) . . ?
O1 C70 Re3 179.3(8) . . ?
O2 C71 Re3 177.8(9) . . ?
O3 C72 Re3 177.2(6) . . ?
C76 C77 C78 120.0 . . ?
C76 C77 H77 120.0 . . ?
C78 C77 H77 120.0 . . ?
C77 C76 C75 120.0 . . ?
C77 C76 H76 120.0 . . ?
C75 C76 H76 120.0 . . ?
C74 C75 C76 120.0 . . ?
C74 C75 H75 120.0 . . ?
C76 C75 H75 120.0 . . ?
C75 C74 C73 120.0 . . ?
C75 C74 H74 120.0 . . ?
C73 C74 H74 120.0 . . ?
C78 C73 C74 120.0 . . ?
C78 C73 H73 120.0 . . ?
C74 C73 H73 120.0 . . ?
C73 C78 C77 120.0 . . ?
C73 C78 C79 113.9(15) . . ?
C77 C78 C79 126.1(15) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C85 C84 C83 120.0 . . ?
C85 C84 H84 120.0 . . ?
C83 C84 H84 120.0 . . ?
C80 C85 C84 120.0 . . ?
C80 C85 C86 120(2) . . ?
C84 C85 C86 120(2) . . ?
C81 C80 C85 120.0 . . ?
C81 C80 H80 120.0 . . ?
C85 C80 H80 120.0 . . ?
C80 C81 C82 120.0 . . ?
C80 C81 H81 120.0 . . ?
C82 C81 H81 120.0 . . ?
C83 C82 C81 120.0 . . ?
C83 C82 H82 120.0 . . ?
C81 C82 H82 120.0 . . ?
C82 C83 C84 120.0 . . ?
C82 C83 H83 120.0 . . ?
C84 C83 H83 120.0 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 C1 C2 C3 179.1(9) . . . . ?
C10 C1 C2 C3A 178.4(8) . . . . ?
C10 C1 C2 C7 -4.1(13) . . . . ?
C1 C2 C3 C4 177.1(13) . . . . ?
C7 C2 C3 C4 0.0(3) . . . . ?
C1 C2 C3A C4A 176.2(11) . . . . ?
C7 C2 C3A C4A -1.3(13) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
C2 C3A C4A C5A 2.2(19) . . . . ?
C3 C4 C5 C6 0.0(7) . . . . ?
C3A C4A C5A C6A 0(2) . . . . ?
C4 C5 C6 C7 0.1(9) . . . . ?
C4A C5A C6A C7 -4(2) . . . . ?
C5A C6A C7 C8 -175.5(13) . . . . ?
C5A C6A C7 C2 4(2) . . . . ?
C3 C2 C7 C8 178.0(9) . . . . ?
C1 C2 C7 C8 0.5(12) . . . . ?
C3A C2 C7 C8 178.0(9) . . . . ?
C1 C2 C7 C6A -179.3(11) . . . . ?
C3A C2 C7 C6A -1.9(13) . . . . ?
C3 C2 C7 C6 0.1(7) . . . . ?
C1 C2 C7 C6 -177.4(12) . . . . ?
C5 C6 C7 C8 -178.2(10) . . . . ?
C5 C6 C7 C2 -0.1(10) . . . . ?
C6A C7 C8 C9 -176.7(11) . . . . ?
C2 C7 C8 C9 3.5(13) . . . . ?
C6 C7 C8 C9 -178.2(10) . . . . ?
C7 C8 C9 N9 174.1(9) . . . . ?
C7 C8 C9 C10 -4.0(13) . . . . ?
C11 N9 C9 C8 176.8(9) . . . . ?
Re1 N9 C9 C8 0.0(14) . . . . ?
C11 N9 C9 C10 -4.9(9) . . . . ?
Re1 N9 C9 C10 178.2(5) . . . . ?
C2 C1 C10 N10 -176.7(8) . . . . ?
C2 C1 C10 C9 3.5(14) . . . . ?
C11 N10 C10 C1 -178.1(10) . . . . ?
Re2 N10 C10 C1 -5.7(14) . . . . ?
C11 N10 C10 C9 1.7(9) . . . . ?
Re2 N10 C10 C9 174.1(5) . . . . ?
C8 C9 C10 C1 0.4(13) . . . . ?
N9 C9 C10 C1 -178.1(8) . . . . ?
C8 C9 C10 N10 -179.4(7) . . . . ?
N9 C9 C10 N10 2.1(9) . . . . ?
C10 N10 C11 N9 -5.9(10) . . . . ?
Re2 N10 C11 N9 -178.2(5) . . . . ?
C9 N9 C11 N10 7.1(10) . . . . ?
Re1 N9 C11 N10 -176.1(6) . . . . ?
C22 N1 C12 C13 175.0(8) . . . . ?
Re2 N1 C12 C13 -8.4(11) . . . . ?
C22 N1 C12 C21 -2.2(7) . . . . ?
Re2 N1 C12 C21 174.4(4) . . . . ?
N1 C12 C13 C14 -178.0(7) . . . . ?
C21 C12 C13 C14 -1.2(12) . . . . ?
C12 C13 C14 C19 -0.7(13) . . . . ?
C12 C13 C14 C15 166.1(19) . . . . ?
C12 C13 C14 C15A -166.6(19) . . . . ?
C13 C14 C15 C16 -179.8(17) . . . . ?
C19 C14 C15 C16 -12(3) . . . . ?
C13 C14 C15A C16A 177.3(19) . . . . ?
C19 C14 C15A C16A 11(3) . . . . ?
C14 C15 C16 C17 8(4) . . . . ?
C14 C15A C16A C17A -3(4) . . . . ?
C15 C16 C17 C18 -4(4) . . . . ?
C15A C16A C17A C18 -2(5) . . . . ?
C16 C17 C18 C19 5(3) . . . . ?
C16A C17A C18 C19 0(4) . . . . ?
C17 C18 C19 C20 170(2) . . . . ?
C17A C18 C19 C20 -173(2) . . . . ?
C17 C18 C19 C14 -10(2) . . . . ?
C17A C18 C19 C14 8(2) . . . . ?
C13 C14 C19 C18 -179.2(8) . . . . ?
C15 C14 C19 C18 13(2) . . . . ?
C15A C14 C19 C18 -14(2) . . . . ?
C13 C14 C19 C20 1.3(12) . . . . ?
C15 C14 C19 C20 -166.6(17) . . . . ?
C15A C14 C19 C20 167(2) . . . . ?
C18 C19 C20 C21 -179.6(7) . . . . ?
C14 C19 C20 C21 -0.2(11) . . . . ?
C19 C20 C21 N2 177.4(7) . . . . ?
C19 C20 C21 C12 -1.7(10) . . . . ?
C22 N2 C21 C20 -177.9(7) . . . . ?
Re3 N2 C21 C20 -3.0(10) . . . . ?
C22 N2 C21 C12 1.3(7) . . . . ?
Re3 N2 C21 C12 176.2(4) . . . . ?
C13 C12 C21 C20 2.4(11) . . . . ?
N1 C12 C21 C20 179.8(6) . . . . ?
C13 C12 C21 N2 -176.9(6) . . . . ?
N1 C12 C21 N2 0.6(7) . . . . ?
C12 N1 C22 N2 3.3(8) . . . . ?
Re2 N1 C22 N2 -173.3(4) . . . . ?
C21 N2 C22 N1 -3.0(8) . . . . ?
Re3 N2 C22 N1 -178.0(4) . . . . ?
C33 N6 C23 N5 -2.9(9) . . . . ?
Re1 N6 C23 N5 176.4(5) . . . . ?
C24 N5 C23 N6 2.1(9) . . . . ?
Re3 N5 C23 N6 177.0(5) . . . . ?
C23 N5 C24 C25 178.5(8) . . . . ?
Re3 N5 C24 C25 3.8(11) . . . . ?
C23 N5 C24 C33 -0.3(8) . . . . ?
Re3 N5 C24 C33 -175.0(5) . . . . ?
N5 C24 C25 C26 -178.9(7) . . . . ?
C33 C24 C25 C26 -0.2(11) . . . . ?
C24 C25 C26 C27 -179.4(8) . . . . ?
C24 C25 C26 C31 2.6(11) . . . . ?
C25 C26 C27 C28 -174.0(9) . . . . ?
C31 C26 C27 C28 4.1(13) . . . . ?
C26 C27 C28 C29 -2.5(15) . . . . ?
C27 C28 C29 C30 1.0(17) . . . . ?
C28 C29 C30 C31 -1.3(15) . . . . ?
C29 C30 C31 C32 179.5(8) . . . . ?
C29 C30 C31 C26 2.8(12) . . . . ?
C25 C26 C31 C32 -2.8(12) . . . . ?
C27 C26 C31 C32 179.1(7) . . . . ?
C25 C26 C31 C30 173.9(7) . . . . ?
C27 C26 C31 C30 -4.2(11) . . . . ?
C30 C31 C32 C33 -176.0(7) . . . . ?
C26 C31 C32 C33 0.5(11) . . . . ?
C31 C32 C33 C24 2.0(11) . . . . ?
C31 C32 C33 N6 179.5(7) . . . . ?
C25 C24 C33 C32 -2.2(11) . . . . ?
N5 C24 C33 C32 176.8(7) . . . . ?
C25 C24 C33 N6 179.7(6) . . . . ?
N5 C24 C33 N6 -1.3(8) . . . . ?
C23 N6 C33 C32 -175.5(8) . . . . ?
Re1 N6 C33 C32 5.2(11) . . . . ?
C23 N6 C33 C24 2.3(8) . . . . ?
Re1 N6 C33 C24 -177.0(5) . . . . ?
C40 N7 C34 C35 -177.1(9) . . . . ?
Re1 N7 C34 C35 13.0(13) . . . . ?
C40 N7 C34 C39 1.3(9) . . . . ?
Re1 N7 C34 C39 -168.6(5) . . . . ?
C39 C34 C35 C36 2.5(14) . . . . ?
N7 C34 C35 C36 -179.3(9) . . . . ?
C34 C35 C36 C37 -2.7(15) . . . . ?
C35 C36 C37 C38 1.4(18) . . . . ?
C36 C37 C38 C39 0.1(17) . . . . ?
C35 C34 C39 N8 177.7(8) . . . . ?
N7 C34 C39 N8 -0.9(9) . . . . ?
C35 C34 C39 C38 -1.1(13) . . . . ?
N7 C34 C39 C38 -179.7(8) . . . . ?
C40 N8 C39 C34 0.2(9) . . . . ?
C62 N8 C39 C34 175.8(7) . . . . ?
C40 N8 C39 C38 178.8(9) . . . . ?
C62 N8 C39 C38 -5.6(15) . . . . ?
C37 C38 C39 C34 -0.3(14) . . . . ?
C37 C38 C39 N8 -178.8(9) . . . . ?
C34 N7 C40 N8 -1.2(9) . . . . ?
Re1 N7 C40 N8 169.4(5) . . . . ?
C39 N8 C40 N7 0.7(9) . . . . ?
C62 N8 C40 N7 -174.7(8) . . . . ?
C47 N3 C41 C42 -176.6(9) . . . . ?
Re3 N3 C41 C42 2.1(14) . . . . ?
C47 N3 C41 C46 -0.4(9) . . . . ?
Re3 N3 C41 C46 178.2(5) . . . . ?
N3 C41 C42 C43 177.7(10) . . . . ?
C46 C41 C42 C43 2.0(15) . . . . ?
C41 C42 C43 C44 -0.3(19) . . . . ?
C42 C43 C44 C45 -1(2) . . . . ?
C43 C44 C45 C46 0(2) . . . . ?
C44 C45 C46 N4 -178.3(11) . . . . ?
C44 C45 C46 C41 1.2(17) . . . . ?
C47 N4 C46 C45 179.3(11) . . . . ?
C63 N4 C46 C45 -9.2(16) . . . . ?
C47 N4 C46 C41 -0.3(9) . . . . ?
C63 N4 C46 C41 171.2(8) . . . . ?
C42 C41 C46 C45 -2.5(14) . . . . ?
N3 C41 C46 C45 -179.2(9) . . . . ?
C42 C41 C46 N4 177.1(8) . . . . ?
N3 C41 C46 N4 0.5(9) . . . . ?
C41 N3 C47 N4 0.2(9) . . . . ?
Re3 N3 C47 N4 -178.6(5) . . . . ?
C46 N4 C47 N3 0.1(9) . . . . ?
C63 N4 C47 N3 -171.1(8) . . . . ?
C54 N11 C48 C49 -179.7(9) . . . . ?
Re2 N11 C48 C49 0.4(13) . . . . ?
C54 N11 C48 C53 2.2(9) . . . . ?
Re2 N11 C48 C53 -177.8(5) . . . . ?
C53 C48 C49 C50 1.4(12) . . . . ?
N11 C48 C49 C50 -176.6(9) . . . . ?
C48 C49 C50 C51 -0.3(14) . . . . ?
C49 C50 C51 C52 -0.5(15) . . . . ?
C50 C51 C52 C53 0.2(14) . . . . ?
C54 N12 C53 C52 -177.5(9) . . . . ?
C55 N12 C53 C52 7.3(15) . . . . ?
C54 N12 C53 C48 0.9(9) . . . . ?
C55 N12 C53 C48 -174.3(8) . . . . ?
C51 C52 C53 N12 179.1(9) . . . . ?
C51 C52 C53 C48 1.0(13) . . . . ?
C49 C48 C53 N12 179.7(7) . . . . ?
N11 C48 C53 N12 -1.9(9) . . . . ?
C49 C48 C53 C52 -1.8(13) . . . . ?
N11 C48 C53 C52 176.7(8) . . . . ?
C48 N11 C54 N12 -1.6(9) . . . . ?
Re2 N11 C54 N12 178.3(5) . . . . ?
C53 N12 C54 N11 0.5(10) . . . . ?
C55 N12 C54 N11 175.2(9) . . . . ?
C54 N12 C55 C56 0.6(14) . . . . ?
C53 N12 C55 C56 174.6(8) . . . . ?
N12 C55 C56 C61 -90.1(10) . . . . ?
N12 C55 C56 C57 96.6(9) . . . . ?
C61 C56 C57 C58 1.4(11) . . . . ?
C55 C56 C57 C58 175.0(6) . . . . ?
C56 C57 C58 C59 -2.1(11) . . . . ?
C56 C57 C58 C63 -174.6(7) . . . . ?
C57 C58 C59 C60 1.7(11) . . . . ?
C63 C58 C59 C60 173.8(7) . . . . ?
C58 C59 C60 C61 -0.5(11) . . . . ?
C58 C59 C60 C62 -175.6(7) . . . . ?
C59 C60 C61 C56 -0.2(11) . . . . ?
C62 C60 C61 C56 175.0(7) . . . . ?
C57 C56 C61 C60 -0.3(11) . . . . ?
C55 C56 C61 C60 -173.6(6) . . . . ?
C40 N8 C62 C60 -10.2(13) . . . . ?
C39 N8 C62 C60 175.3(8) . . . . ?
C61 C60 C62 N8 105.4(9) . . . . ?
C59 C60 C62 N8 -79.5(9) . . . . ?
C47 N4 C63 C58 -24.2(13) . . . . ?
C46 N4 C63 C58 166.0(8) . . . . ?
C59 C58 C63 N4 108.8(9) . . . . ?
C57 C58 C63 N4 -79.1(10) . . . . ?
C78 C77 C76 C75 0.0 . . . . ?
C77 C76 C75 C74 0.0 . . . . ?
C76 C75 C74 C73 0.0 . . . . ?
C75 C74 C73 C78 0.0 . . . . ?
C74 C73 C78 C77 0.0 . . . . ?
C74 C73 C78 C79 -177.3(15) . . . . ?
C76 C77 C78 C73 0.0 . . . . ?
C76 C77 C78 C79 177.0(17) . . . . ?
C83 C84 C85 C80 0.0 . . . . ?
C83 C84 C85 C86 179(3) . . . . ?
C84 C85 C80 C81 0.0 . . . . ?
C86 C85 C80 C81 -179(3) . . . . ?
C85 C80 C81 C82 0.0 . . . . ?
C80 C81 C82 C83 0.0 . . . . ?
C81 C82 C83 C84 0.0 . . . . ?
C85 C84 C83 C82 0.0 . . . . ?

_refine_diff_density_max         2.476
_refine_diff_density_min         -1.804
_refine_diff_density_rms         0.144

####################################################################### 
# 
# 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_MS156
_database_code_depnum_ccdc_archive 'CCDC 2265704'
loop_
_audit_author_name
_audit_author_address
'Malaichamy Sathiyendiran'
;university of hyderabad
India
;
_audit_update_record             
;
2023-09-22 deposited with the CCDC.	2023-09-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C90 H63 N12 O9 Re3), 3(C7 H8)'
_chemical_formula_sum            'C201 H150 N24 O18 Re6'
_chemical_formula_weight         4306.64

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'
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           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.1144(4)
_cell_length_b                   19.0355(5)
_cell_length_c                   25.3196(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.563(2)
_cell_angle_gamma                90
_cell_volume                     8689.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    30509
_cell_measurement_theta_min      2.1450
_cell_measurement_theta_max      26.5480

_exptl_crystal_description       Block
_exptl_crystal_colour            Brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_F_000             4236
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    4.236
_shelx_estimated_absorpt_T_min   0.630
_shelx_estimated_absorpt_T_max   0.728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.13839
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            97812
_diffrn_reflns_av_unetI/netI     0.0883
_diffrn_reflns_av_R_equivalents  0.0891
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.938
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             15309
_reflns_number_gt                8824
_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       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0442P)²+8.5081P] 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         15309
_refine_ls_number_parameters     1207
_refine_ls_number_restraints     892
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_gt           0.0528
_refine_ls_wR_factor_ref         0.1278
_refine_ls_wR_factor_gt          0.1079
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.019
_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 0.70597(2) 0.44008(2) 0.88231(2) 0.05401(13) Uani 1 1 d . . . . .
Re2 Re 0.36032(2) 0.43764(2) 0.80762(2) 0.06517(14) Uani 1 1 d . . . . .
Re3 Re 0.59438(2) 0.43698(2) 0.63445(2) 0.04750(12) Uani 1 1 d . . . . .
O1 O 0.7377(3) 0.3936(3) 0.5883(3) 0.079(2) Uani 1 1 d . . . . .
O2 O 0.5903(4) 0.2835(4) 0.6685(3) 0.103(3) Uani 1 1 d . . . . .
O3 O 0.5058(3) 0.4055(4) 0.5285(3) 0.082(2) Uani 1 1 d . . . . .
O4 O 0.4042(4) 0.2836(5) 0.8079(4) 0.123(3) Uani 1 1 d . . . . .
O5 O 0.2180(3) 0.3912(4) 0.7436(3) 0.111(3) Uani 1 1 d . . . . .
O6 O 0.2795(4) 0.4076(5) 0.9058(4) 0.132(3) Uani 1 1 d . . . . .
O7 O 0.6751(4) 0.2827(4) 0.8727(3) 0.100(3) Uani 1 1 d . . . . .
O9 O 0.7397(4) 0.4200(4) 1.0020(3) 0.104(3) Uani 1 1 d . . . . .
O83 O 0.8681(3) 0.4009(4) 0.8761(3) 0.095(2) Uani 1 1 d . . . . .
N1 N 0.7196(3) 0.5515(3) 0.8898(3) 0.056(2) Uani 1 1 d . . . . .
N2 N 0.7001(3) 0.6669(4) 0.8757(3) 0.0498(18) Uani 1 1 d . . . . .
N3 N 0.3410(3) 0.5503(4) 0.8074(3) 0.061(2) Uani 1 1 d . . . . .
N4 N 0.3619(3) 0.6645(4) 0.7951(3) 0.063(2) Uani 1 1 d . . . . .
N5 N 0.6015(3) 0.5483(3) 0.6170(3) 0.0468(18) Uani 1 1 d . . . . .
N6 N 0.6072(3) 0.6630(4) 0.6348(3) 0.0465(18) Uani 1 1 d . . . . .
N7 N 0.6592(3) 0.4662(3) 0.7089(3) 0.0481(18) Uani 1 1 d . . . . .
N8 N 0.6978(3) 0.4664(3) 0.7976(3) 0.0506(19) Uani 1 1 d . . . . .
N9 N 0.5876(3) 0.4647(4) 0.8831(3) 0.0521(18) Uani 1 1 d . . . . .
N10 N 0.4647(4) 0.4670(4) 0.8542(3) 0.057(2) Uani 1 1 d . . . . .
N11 N 0.4098(3) 0.4618(4) 0.7342(3) 0.060(2) Uani 1 1 d . . . . .
N12 N 0.4928(3) 0.4645(3) 0.6714(3) 0.0526(19) Uani 1 1 d . . . . .
C1 C 0.7458(4) 0.5101(4) 0.7719(4) 0.049(2) Uani 1 1 d . . . . .
C2 C 0.8079(4) 0.5462(4) 0.7910(4) 0.058(3) Uani 1 1 d . . . . .
H2 H 0.824097 0.545619 0.827009 0.069 Uiso 1 1 calc R U . . .
C3 C 0.8465(4) 0.5842(4) 0.7552(4) 0.052(2) Uani 1 1 d . . . . .
C4 C 0.9115(5) 0.6238(5) 0.7730(4) 0.070(3) Uani 1 1 d . . . . .
H4 H 0.927908 0.625104 0.808996 0.084 Uiso 1 1 calc R U . . .
C5 C 0.9488(5) 0.6587(5) 0.7383(5) 0.081(3) Uani 1 1 d . . . . .
H5 H 0.991255 0.683408 0.750778 0.097 Uiso 1 1 calc R U . . .
C6 C 0.9267(5) 0.6596(5) 0.6850(5) 0.084(3) Uani 1 1 d . . . . .
H6 H 0.953919 0.684955 0.662136 0.100 Uiso 1 1 calc R U . . .
C7 C 0.8649(4) 0.6234(5) 0.6651(4) 0.067(3) Uani 1 1 d . . . . .
H7 H 0.849932 0.623928 0.628951 0.081 Uiso 1 1 calc R U . . .
C8 C 0.8237(4) 0.5850(4) 0.7005(4) 0.053(2) Uani 1 1 d . . . . .
C9 C 0.7596(4) 0.5447(4) 0.6807(4) 0.055(2) Uani 1 1 d . . . . .
H9 H 0.744474 0.542048 0.644607 0.065 Uiso 1 1 calc R U . . .
C10 C 0.7215(4) 0.5099(4) 0.7178(4) 0.046(2) Uani 1 1 d . . . . .
C11 C 0.6517(4) 0.4433(4) 0.7575(4) 0.047(2) Uani 1 1 d . . . . .
H11 H 0.614573 0.411330 0.763467 0.057 Uiso 1 1 calc R U . . .
C12 C 0.5538(5) 0.5136(5) 0.9155(4) 0.060(3) Uani 1 1 d . . . . .
C13 C 0.5829(5) 0.5530(5) 0.9581(4) 0.067(3) Uani 1 1 d . . . . .
H13 H 0.632505 0.548900 0.971088 0.081 Uiso 1 1 calc R U . . .
C14 C 0.5357(5) 0.5992(5) 0.9811(4) 0.062(3) Uani 1 1 d . . . . .
C15 C 0.5620(6) 0.6442(6) 1.0220(4) 0.084(3) Uani 1 1 d . . . . .
H15 H 0.611982 0.642654 1.034527 0.101 Uiso 1 1 calc R U . . .
C16 C 0.5175(7) 0.6898(7) 1.0440(5) 0.103(4) Uani 1 1 d . . . . .
H16 H 0.537089 0.718653 1.071526 0.124 Uiso 1 1 calc R U . . .
C17 C 0.4418(8) 0.6947(7) 1.0261(5) 0.104(4) Uani 1 1 d . . . . .
H17 H 0.411445 0.726742 1.041437 0.125 Uiso 1 1 calc R U . . .
C18 C 0.4136(6) 0.6522(6) 0.9862(5) 0.088(4) Uani 1 1 d . . . . .
H18 H 0.363620 0.656172 0.974061 0.105 Uiso 1 1 calc R U . . .
C19 C 0.4574(5) 0.6021(6) 0.9624(4) 0.068(3) Uani 1 1 d . . . . .
C20 C 0.4295(5) 0.5584(6) 0.9213(4) 0.074(3) Uani 1 1 d . . . . .
H20 H 0.379015 0.558465 0.910324 0.088 Uiso 1 1 calc R U . . .
C21 C 0.4773(5) 0.5141(5) 0.8963(4) 0.064(3) Uani 1 1 d . . . . .
C22 C 0.5321(4) 0.4395(4) 0.8500(3) 0.055(2) Uani 1 1 d . . . . .
H22 H 0.539707 0.404661 0.825341 0.066 Uiso 1 1 calc R U . . .
C23 C 0.3815(4) 0.5059(5) 0.6926(4) 0.055(2) Uani 1 1 d . . . . .
C24 C 0.3165(4) 0.5441(5) 0.6849(4) 0.065(3) Uani 1 1 d . . . . .
H24 H 0.282235 0.542459 0.709922 0.078 Uiso 1 1 calc R U . . .
C25 C 0.3026(4) 0.5851(5) 0.6392(4) 0.063(3) Uani 1 1 d . . . . .
C26 C 0.2389(5) 0.6290(5) 0.6305(4) 0.083(3) Uani 1 1 d . . . . .
H26 H 0.204915 0.629480 0.655761 0.100 Uiso 1 1 calc R U . . .
C27 C 0.2262(6) 0.6695(6) 0.5875(5) 0.103(4) Uani 1 1 d . . . . .
H27 H 0.185142 0.698996 0.583634 0.123 Uiso 1 1 calc R U . . .
C28 C 0.2754(6) 0.6669(6) 0.5486(5) 0.102(4) Uani 1 1 d . . . . .
H28 H 0.265832 0.692824 0.517540 0.122 Uiso 1 1 calc R U . . .
C29 C 0.3379(5) 0.6263(5) 0.5560(4) 0.078(3) Uani 1 1 d . . . . .
H29 H 0.371085 0.626718 0.530147 0.094 Uiso 1 1 calc R U . . .
C30 C 0.3534(4) 0.5848(5) 0.6003(4) 0.059(3) Uani 1 1 d . . . . .
C31 C 0.4189(4) 0.5456(4) 0.6074(4) 0.055(2) Uani 1 1 d . . . . .
H31 H 0.452379 0.545729 0.581830 0.067 Uiso 1 1 calc R U . . .
C32 C 0.4326(4) 0.5069(4) 0.6530(4) 0.050(2) Uani 1 1 d . . . . .
C33 C 0.4728(4) 0.4399(4) 0.7171(4) 0.057(3) Uani 1 1 d . . . . .
H33 H 0.502755 0.407836 0.736923 0.068 Uiso 1 1 calc R U . . .
C34 C 0.6347(4) 0.5824(4) 0.5764(3) 0.043(2) Uani 1 1 d . . . . .
C35 C 0.6636(4) 0.5558(4) 0.5319(3) 0.049(2) Uani 1 1 d . . . . .
H35 H 0.658575 0.508399 0.523328 0.058 Uiso 1 1 calc R U . . .
C36 C 0.7008(4) 0.6017(5) 0.4997(4) 0.055(2) Uani 1 1 d . . . . .
C37 C 0.7350(5) 0.5762(5) 0.4549(4) 0.075(3) Uani 1 1 d . . . . .
H37 H 0.731007 0.528918 0.445684 0.090 Uiso 1 1 calc R U . . .
C38 C 0.7728(6) 0.6199(6) 0.4261(5) 0.096(4) Uani 1 1 d . . . . .
H38 H 0.795070 0.602656 0.397205 0.115 Uiso 1 1 calc R U . . .
C39 C 0.7791(5) 0.6909(6) 0.4388(4) 0.088(3) Uani 1 1 d . . . . .
H39 H 0.806040 0.720295 0.418437 0.105 Uiso 1 1 calc R U . . .
C40 C 0.7472(5) 0.7177(5) 0.4799(4) 0.074(3) Uani 1 1 d . . . . .
H40 H 0.752032 0.765434 0.487264 0.089 Uiso 1 1 calc R U . . .
C41 C 0.7060(4) 0.6750(5) 0.5123(4) 0.053(2) Uani 1 1 d . . . . .
C42 C 0.6737(4) 0.7012(4) 0.5561(3) 0.052(2) Uani 1 1 d . . . . .
H42 H 0.675151 0.748983 0.563822 0.062 Uiso 1 1 calc R U . . .
C43 C 0.6395(4) 0.6547(4) 0.5875(3) 0.043(2) Uani 1 1 d . . . . .
C44 C 0.5867(4) 0.5995(4) 0.6501(4) 0.048(2) Uani 1 1 d . . . . .
H44 H 0.564038 0.591708 0.680986 0.058 Uiso 1 1 calc R U . . .
C45 C 0.2782(4) 0.5892(6) 0.8197(4) 0.063(3) Uani 1 1 d D . . . .
C46 C 0.2125(12) 0.5719(9) 0.8412(16) 0.077(4) Uani 0.60(3) 1 d D U P A 1
H46 H 0.201380 0.525330 0.848150 0.093 Uiso 0.60(3) 1 calc R U P A 1
C46A C 0.2172(18) 0.5552(12) 0.838(2) 0.078(4) Uani 0.40(3) 1 d D U P A 2
H46A H 0.212958 0.506696 0.840590 0.094 Uiso 0.40(3) 1 calc R U P A 2
C47A C 0.1637(9) 0.6257(12) 0.8521(10) 0.079(3) Uani 0.60(3) 1 d D U P A 1
C47B C 0.1627(13) 0.6027(15) 0.8525(16) 0.080(4) Uani 0.40(3) 1 d D U P A 2
C48A C 0.0987(7) 0.6107(14) 0.8781(8) 0.085(4) Uani 0.60(3) 1 d D U P A 1
H48A H 0.087422 0.564311 0.885683 0.102 Uiso 0.60(3) 1 calc R U P A 1
C48B C 0.0985(11) 0.5778(18) 0.8746(14) 0.083(4) Uani 0.40(3) 1 d D U P A 2
H48B H 0.090985 0.529772 0.878291 0.100 Uiso 0.40(3) 1 calc R U P A 2
C49A C 0.0523(9) 0.6638(15) 0.8920(7) 0.085(4) Uani 0.60(3) 1 d D U P A 1
H49A H 0.010321 0.653103 0.908777 0.102 Uiso 0.60(3) 1 calc R U P A 1
C49B C 0.0470(11) 0.625(2) 0.8908(12) 0.085(4) Uani 0.40(3) 1 d D U P A 2
H49B H 0.006155 0.608834 0.906832 0.102 Uiso 0.40(3) 1 calc R U P A 2
C50A C 0.0687(9) 0.7345(14) 0.8806(8) 0.085(4) Uani 0.60(3) 1 d D U P A 1
H50A H 0.037525 0.770238 0.890078 0.102 Uiso 0.60(3) 1 calc R U P A 1
C50B C 0.0566(14) 0.698(2) 0.8829(14) 0.084(4) Uani 0.40(3) 1 d D U P A 2
H50B H 0.019654 0.729575 0.890462 0.100 Uiso 0.40(3) 1 calc R U P A 2
C51A C 0.1285(9) 0.7500(12) 0.8566(8) 0.084(4) Uani 0.60(3) 1 d D U P A 1
H51A H 0.138251 0.796861 0.849408 0.101 Uiso 0.60(3) 1 calc R U P A 1
C51B C 0.1179(12) 0.7219(16) 0.8648(14) 0.084(4) Uani 0.40(3) 1 d D U P A 2
H51B H 0.126210 0.770094 0.864791 0.101 Uiso 0.40(3) 1 calc R U P A 2
C52A C 0.1782(9) 0.6978(11) 0.8414(10) 0.078(3) Uani 0.60(3) 1 d D U P A 1
C52B C 0.1720(14) 0.6766(14) 0.8453(18) 0.078(4) Uani 0.40(3) 1 d D U P A 2
C53 C 0.2440(12) 0.7162(9) 0.8188(14) 0.078(4) Uani 0.60(3) 1 d D U P A 1
H53 H 0.254599 0.761942 0.809150 0.094 Uiso 0.60(3) 1 calc R U P A 1
C53A C 0.2362(16) 0.7041(12) 0.827(2) 0.079(4) Uani 0.40(3) 1 d D U P A 2
H53A H 0.241705 0.752540 0.823713 0.095 Uiso 0.40(3) 1 calc R U P A 2
C54 C 0.2913(4) 0.6602(6) 0.8123(4) 0.070(3) Uani 1 1 d D . . . .
C55 C 0.3877(4) 0.5989(5) 0.7941(4) 0.059(3) Uani 1 1 d . . . . .
H55 H 0.434914 0.588262 0.784864 0.071 Uiso 1 1 calc R U . . .
C56 C 0.7740(4) 0.5893(4) 0.9202(3) 0.049(2) Uani 1 1 d . . . . .
C57 C 0.8326(4) 0.5670(4) 0.9537(4) 0.055(2) Uani 1 1 d . . . . .
H57 H 0.838718 0.519404 0.961374 0.066 Uiso 1 1 calc R U . . .
C58 C 0.8829(4) 0.6155(5) 0.9764(3) 0.055(2) Uani 1 1 d . . . . .
C59 C 0.9458(5) 0.5965(6) 1.0110(4) 0.077(3) Uani 1 1 d . . . . .
H59 H 0.953095 0.549596 1.020428 0.092 Uiso 1 1 calc R U . . .
C60 C 0.9966(5) 0.6462(7) 1.0310(4) 0.094(4) Uani 1 1 d . . . . .
H60 H 1.038077 0.632463 1.053158 0.113 Uiso 1 1 calc R U . . .
C61 C 0.9859(6) 0.7164(7) 1.0182(5) 0.096(4) Uani 1 1 d . . . . .
H61 H 1.020127 0.749564 1.032132 0.115 Uiso 1 1 calc R U . . .
C62 C 0.9269(5) 0.7373(5) 0.9861(4) 0.081(3) Uani 1 1 d . . . . .
H62 H 0.921297 0.784760 0.977828 0.097 Uiso 1 1 calc R U . . .
C63 C 0.8731(4) 0.6892(5) 0.9646(4) 0.059(2) Uani 1 1 d . . . . .
C64 C 0.8107(5) 0.7115(5) 0.9315(4) 0.063(3) Uani 1 1 d . . . . .
H64 H 0.802037 0.758923 0.924557 0.076 Uiso 1 1 calc R U . . .
C65 C 0.7638(4) 0.6616(5) 0.9100(3) 0.051(2) Uani 1 1 d . . . . .
C66 C 0.6770(4) 0.6013(5) 0.8644(3) 0.053(2) Uani 1 1 d . . . . .
H66 H 0.635407 0.591060 0.841185 0.064 Uiso 1 1 calc R U . . .
C67 C 0.6074(4) 0.7261(4) 0.8092(4) 0.047(2) Uani 1 1 d . . . . .
C68 C 0.5305(4) 0.7252(4) 0.8191(4) 0.050(2) Uani 1 1 d . . . . .
C69 C 0.4784(4) 0.7255(4) 0.7750(4) 0.051(2) Uani 1 1 d . . . . .
C70 C 0.4976(4) 0.7256(4) 0.7224(4) 0.052(2) Uani 1 1 d . . . . .
C71 C 0.5747(4) 0.7259(4) 0.7152(3) 0.043(2) Uani 1 1 d . . . . .
C72 C 0.6292(4) 0.7249(4) 0.7579(4) 0.044(2) Uani 1 1 d . . . . .
C73 C 0.5083(5) 0.7247(5) 0.8752(4) 0.076(3) Uani 1 1 d . . . . .
H73A H 0.461939 0.699340 0.875433 0.092 Uiso 1 1 calc R U . . .
H73B H 0.545641 0.699075 0.897548 0.092 Uiso 1 1 calc R U . . .
C74 C 0.4991(5) 0.7964(5) 0.8994(4) 0.099(4) Uani 1 1 d . . . . .
H74A H 0.464249 0.823401 0.876679 0.149 Uiso 1 1 calc R U . . .
H74B H 0.546040 0.820122 0.903221 0.149 Uiso 1 1 calc R U . . .
H74C H 0.480984 0.791220 0.933573 0.149 Uiso 1 1 calc R U . . .
C75 C 0.7101(4) 0.7225(4) 0.7499(4) 0.060(3) Uani 1 1 d . . . . .
H75A H 0.716324 0.696534 0.717694 0.072 Uiso 1 1 calc R U . . .
H75B H 0.736246 0.697267 0.779294 0.072 Uiso 1 1 calc R U . . .
C76 C 0.3121(5) 0.4199(6) 0.8701(5) 0.088(4) Uani 1 1 d . . . . .
C77 C 0.7450(4) 0.7946(5) 0.7460(4) 0.079(3) Uani 1 1 d . . . . .
H77A H 0.722067 0.818686 0.715350 0.118 Uiso 1 1 calc R U . . .
H77B H 0.797144 0.789522 0.742803 0.118 Uiso 1 1 calc R U . . .
H77C H 0.737980 0.821258 0.777292 0.118 Uiso 1 1 calc R U . . .
C78 C 0.4402(4) 0.7250(5) 0.6757(4) 0.068(3) Uani 1 1 d . . . . .
H78A H 0.398094 0.697524 0.684782 0.081 Uiso 1 1 calc R U . . .
H78B H 0.460701 0.701546 0.646405 0.081 Uiso 1 1 calc R U . . .
C79 C 0.4126(5) 0.7975(5) 0.6572(4) 0.088(3) Uani 1 1 d . . . . .
H79A H 0.375115 0.792530 0.627914 0.133 Uiso 1 1 calc R U . . .
H79B H 0.453279 0.824350 0.646123 0.133 Uiso 1 1 calc R U . . .
H79C H 0.392111 0.821315 0.685827 0.133 Uiso 1 1 calc R U . . .
C80 C 0.6652(4) 0.7327(4) 0.8565(4) 0.059(2) Uani 1 1 d . . . . .
H80A H 0.703777 0.764385 0.847103 0.071 Uiso 1 1 calc R U . . .
H80B H 0.642015 0.754161 0.885506 0.071 Uiso 1 1 calc R U . . .
C81 C 0.3963(4) 0.7321(5) 0.7842(4) 0.071(3) Uani 1 1 d . . . . .
H81A H 0.391759 0.763466 0.813886 0.086 Uiso 1 1 calc R U . . .
H81B H 0.369582 0.752906 0.753031 0.086 Uiso 1 1 calc R U . . .
C82 C 0.5980(4) 0.7304(4) 0.6595(3) 0.049(2) Uani 1 1 d . . . . .
H82A H 0.561026 0.757077 0.637703 0.059 Uiso 1 1 calc R U . . .
H82B H 0.644457 0.755903 0.660642 0.059 Uiso 1 1 calc R U . . .
C83 C 0.6861(5) 0.3416(5) 0.8751(4) 0.068(3) Uani 1 1 d . . . . .
C84 C 0.6839(5) 0.4124(4) 0.6051(4) 0.056(2) Uani 1 1 d . . . . .
C85 C 0.8072(5) 0.4176(5) 0.8792(4) 0.060(3) Uani 1 1 d . . . . .
C86 C 0.5897(4) 0.3416(5) 0.6555(4) 0.060(3) Uani 1 1 d . . . . .
C87 C 0.5378(4) 0.4170(4) 0.5689(4) 0.057(3) Uani 1 1 d . . . . .
C88 C 0.3859(6) 0.3420(7) 0.8072(5) 0.090(4) Uani 1 1 d . . . . .
C89 C 0.2714(5) 0.4114(5) 0.7659(4) 0.073(3) Uani 1 1 d . . . . .
C104 C 0.7243(5) 0.4279(5) 0.9567(5) 0.068(3) Uani 1 1 d . . . . .
C90 C 1.0947(9) 0.5274(9) 0.6811(7) 0.246(8) Uani 1 1 d D U . . .
H90A H 1.083050 0.576172 0.685355 0.369 Uiso 1 1 calc R U . . .
H90B H 1.102178 0.518447 0.644674 0.369 Uiso 1 1 calc R U . . .
H90C H 1.139040 0.515992 0.703276 0.369 Uiso 1 1 calc R U . . .
C92 C 1.0315(6) 0.4671(6) 0.7488(4) 0.206(5) Uani 1 1 d DG U . . .
H92 H 1.070244 0.479330 0.773964 0.248 Uiso 1 1 calc R U . . .
C91 C 1.0347(5) 0.4852(6) 0.6959(5) 0.200(5) Uani 1 1 d DG U . . .
C96 C 0.9768(7) 0.4670(6) 0.6583(4) 0.199(5) Uani 1 1 d DG U . . .
H96 H 0.978960 0.479059 0.622849 0.239 Uiso 1 1 calc R U . . .
C95 C 0.9158(5) 0.4307(6) 0.6736(5) 0.208(5) Uani 1 1 d DG U . . .
H95 H 0.877090 0.418551 0.648413 0.249 Uiso 1 1 calc R U . . .
C94 C 0.9126(6) 0.4127(5) 0.7265(6) 0.189(5) Uani 1 1 d DG U . . .
H94 H 0.871796 0.388432 0.736752 0.227 Uiso 1 1 calc R U . . .
C93 C 0.9705(7) 0.4309(6) 0.7641(4) 0.212(5) Uani 1 1 d DG U . . .
H93 H 0.968372 0.418821 0.799528 0.254 Uiso 1 1 calc R U . . .
C97 C 1.023(2) 0.3722(16) 0.4628(13) 0.327(13) Uani 0.5 1 d D U P B -1
H97A H 0.988240 0.345723 0.481335 0.490 Uiso 0.5 1 calc R U P B -1
H97B H 1.071251 0.351824 0.469243 0.490 Uiso 0.5 1 calc R U P B -1
H97C H 1.007414 0.371541 0.425478 0.490 Uiso 0.5 1 calc R U P B -1
C102 C 0.9635(18) 0.5472(17) 0.5146(14) 0.291(8) Uani 0.5 1 d DG U P B -1
H102 H 0.920726 0.568727 0.524303 0.350 Uiso 0.5 1 calc R U P B -1
C103 C 0.9609(11) 0.4782(17) 0.4966(14) 0.290(9) Uani 0.5 1 d DG U P B -1
H103 H 0.916384 0.453536 0.494230 0.348 Uiso 0.5 1 calc R U P B -1
C98 C 1.0248(13) 0.4460(15) 0.4822(11) 0.294(8) Uani 0.5 1 d DG U P B -1
C99 C 1.0914(11) 0.483(2) 0.4857(11) 0.289(8) Uani 0.5 1 d DG U P B -1
H99 H 1.134162 0.461376 0.476084 0.347 Uiso 0.5 1 calc R U P B -1
C100 C 1.0940(17) 0.552(2) 0.5038(12) 0.292(9) Uani 0.5 1 d DG U P B -1
H100 H 1.138505 0.576567 0.506157 0.350 Uiso 0.5 1 calc R U P B -1
C101 C 1.030(2) 0.5841(15) 0.5182(13) 0.289(9) Uani 0.5 1 d DG U P B -1
H101 H 1.031787 0.630244 0.530267 0.346 Uiso 0.5 1 calc R U P B -1


_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 C85 1.892(9) . ?
Re1 C104 1.895(12) . ?
Re1 C83 1.915(10) . ?
Re1 N1 2.141(7) . ?
Re1 N8 2.193(7) . ?
Re1 N9 2.197(6) . ?
Re2 C88 1.880(13) . ?
Re2 C89 1.905(10) . ?
Re2 C76 1.910(11) . ?
Re2 N3 2.173(7) . ?
Re2 N11 2.189(7) . ?
Re2 N10 2.201(7) . ?
Re3 C86 1.896(10) . ?
Re3 C87 1.903(10) . ?
Re3 C84 1.906(9) . ?
Re3 N5 2.171(6) . ?
Re3 N7 2.193(7) . ?
Re3 N12 2.208(7) . ?
O1 C84 1.159(9) . ?
O2 C86 1.153(9) . ?
O3 C87 1.145(9) . ?
O4 C88 1.160(11) . ?
O5 C89 1.139(9) . ?
O6 C76 1.151(11) . ?
O7 C83 1.138(9) . ?
O9 C104 1.164(11) . ?
O83 C85 1.159(9) . ?
N1 C66 1.346(9) . ?
N1 C56 1.391(9) . ?
N2 C66 1.340(9) . ?
N2 C65 1.379(9) . ?
N2 C80 1.464(9) . ?
N3 C55 1.320(10) . ?
N3 C45 1.416(10) . ?
N4 C55 1.335(10) . ?
N4 C54 1.393(9) . ?
N4 C81 1.467(10) . ?
N5 C44 1.329(10) . ?
N5 C34 1.401(10) . ?
N6 C44 1.334(9) . ?
N6 C43 1.392(9) . ?
N6 C82 1.443(9) . ?
N7 C11 1.326(9) . ?
N7 C10 1.403(9) . ?
N8 C11 1.326(9) . ?
N8 C1 1.407(9) . ?
N9 C22 1.333(9) . ?
N9 C12 1.420(11) . ?
N10 C22 1.341(9) . ?
N10 C21 1.396(11) . ?
N11 C33 1.327(9) . ?
N11 C23 1.405(10) . ?
N12 C33 1.330(9) . ?
N12 C32 1.399(9) . ?
C1 C2 1.366(10) . ?
C1 C10 1.398(11) . ?
C2 C3 1.399(11) . ?
C2 H2 0.9300 . ?
C3 C8 1.408(11) . ?
C3 C4 1.434(10) . ?
C4 C5 1.337(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.370(13) . ?
C5 H5 0.9300 . ?
C6 C7 1.369(11) . ?
C6 H6 0.9300 . ?
C7 C8 1.421(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.440(10) . ?
C9 C10 1.387(10) . ?
C9 H9 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.376(12) . ?
C12 C21 1.423(11) . ?
C13 C14 1.393(12) . ?
C13 H13 0.9300 . ?
C14 C15 1.394(13) . ?
C14 C19 1.452(12) . ?
C15 C16 1.341(13) . ?
C15 H15 0.9300 . ?
C16 C17 1.405(14) . ?
C16 H16 0.9300 . ?
C17 C18 1.356(14) . ?
C17 H17 0.9300 . ?
C18 C19 1.412(13) . ?
C18 H18 0.9300 . ?
C19 C20 1.389(13) . ?
C20 C21 1.402(12) . ?
C20 H20 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.381(10) . ?
C23 C32 1.427(11) . ?
C24 C25 1.399(11) . ?
C24 H24 0.9300 . ?
C25 C30 1.410(12) . ?
C25 C26 1.423(11) . ?
C26 C27 1.336(12) . ?
C26 H26 0.9300 . ?
C27 C28 1.392(13) . ?
C27 H27 0.9300 . ?
C28 C29 1.368(12) . ?
C28 H28 0.9300 . ?
C29 C30 1.381(11) . ?
C29 H29 0.9300 . ?
C30 C31 1.398(11) . ?
C31 C32 1.372(11) . ?
C31 H31 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.383(10) . ?
C34 C43 1.406(10) . ?
C35 C36 1.410(11) . ?
C35 H35 0.9300 . ?
C36 C37 1.430(12) . ?
C36 C41 1.433(11) . ?
C37 C38 1.337(12) . ?
C37 H37 0.9300 . ?
C38 C39 1.392(13) . ?
C38 H38 0.9300 . ?
C39 C40 1.339(12) . ?
C39 H39 0.9300 . ?
C40 C41 1.417(11) . ?
C40 H40 0.9300 . ?
C41 C42 1.395(11) . ?
C42 C43 1.377(10) . ?
C42 H42 0.9300 . ?
C44 H44 0.9300 . ?
C45 C54 1.389(12) . ?
C45 C46 1.394(13) . ?
C45 C46A 1.398(16) . ?
C46 C47A 1.398(15) . ?
C46 H46 0.9300 . ?
C46A C47B 1.411(17) . ?
C46A H46A 0.9300 . ?
C47A C52A 1.427(16) . ?
C47A C48A 1.433(14) . ?
C47B C48B 1.421(16) . ?
C47B C52B 1.430(18) . ?
C48A C49A 1.382(17) . ?
C48A H48A 0.9300 . ?
C48B C49B 1.386(19) . ?
C48B H48B 0.9300 . ?
C49A C50A 1.413(19) . ?
C49A H49A 0.9300 . ?
C49B C50B 1.42(2) . ?
C49B H49B 0.9300 . ?
C50A C51A 1.326(16) . ?
C50A H50A 0.9300 . ?
C50B C51B 1.320(19) . ?
C50B H50B 0.9300 . ?
C51A C52A 1.420(14) . ?
C51A H51A 0.9300 . ?
C51B C52B 1.430(17) . ?
C51B H51B 0.9300 . ?
C52A C53 1.414(14) . ?
C52B C53A 1.400(16) . ?
C53 C54 1.387(14) . ?
C53 H53 0.9300 . ?
C53A C54 1.376(16) . ?
C53A H53A 0.9300 . ?
C55 H55 0.9300 . ?
C56 C57 1.362(10) . ?
C56 C65 1.410(10) . ?
C57 C58 1.382(10) . ?
C57 H57 0.9300 . ?
C58 C59 1.415(11) . ?
C58 C63 1.442(11) . ?
C59 C60 1.382(13) . ?
C59 H59 0.9300 . ?
C60 C61 1.385(13) . ?
C60 H60 0.9300 . ?
C61 C62 1.339(12) . ?
C61 H61 0.9300 . ?
C62 C63 1.408(11) . ?
C62 H62 0.9300 . ?
C63 C64 1.407(11) . ?
C64 C65 1.353(10) . ?
C64 H64 0.9300 . ?
C66 H66 0.9300 . ?
C67 C72 1.395(10) . ?
C67 C68 1.438(10) . ?
C67 C80 1.520(10) . ?
C68 C69 1.390(11) . ?
C68 C73 1.515(11) . ?
C69 C70 1.409(11) . ?
C69 C81 1.532(10) . ?
C70 C71 1.426(10) . ?
C70 C78 1.498(10) . ?
C71 C72 1.391(10) . ?
C71 C82 1.511(10) . ?
C72 C75 1.500(9) . ?
C73 C74 1.511(11) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 C77 1.518(10) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 C79 1.527(11) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C90 C91 1.430(13) . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C92 C91 1.3900 . ?
C92 C93 1.3900 . ?
C92 H92 0.9300 . ?
C91 C96 1.3900 . ?
C96 C95 1.3900 . ?
C96 H96 0.9300 . ?
C95 C94 1.3900 . ?
C95 H95 0.9300 . ?
C94 C93 1.3900 . ?
C94 H94 0.9300 . ?
C93 H93 0.9300 . ?
C97 C98 1.487(17) . ?
C97 H97A 0.9600 . ?
C97 H97B 0.9600 . ?
C97 H97C 0.9600 . ?
C102 C103 1.3900 . ?
C102 C101 1.3900 . ?
C102 H102 0.9300 . ?
C103 C98 1.3900 . ?
C103 H103 0.9300 . ?
C98 C99 1.3900 . ?
C99 C100 1.3900 . ?
C99 H99 0.9300 . ?
C100 C101 1.3900 . ?
C100 H100 0.9300 . ?
C101 H101 0.9300 . ?

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
C85 Re1 C104 86.3(4) . . ?
C85 Re1 C83 87.1(4) . . ?
C104 Re1 C83 89.3(4) . . ?
C85 Re1 N1 97.1(3) . . ?
C104 Re1 N1 91.5(3) . . ?
C83 Re1 N1 175.8(3) . . ?
C85 Re1 N8 89.1(3) . . ?
C104 Re1 N8 171.3(3) . . ?
C83 Re1 N8 97.9(3) . . ?
N1 Re1 N8 81.7(3) . . ?
C85 Re1 N9 178.0(3) . . ?
C104 Re1 N9 95.4(3) . . ?
C83 Re1 N9 92.0(3) . . ?
N1 Re1 N9 83.8(2) . . ?
N8 Re1 N9 89.2(2) . . ?
C88 Re2 C89 86.5(4) . . ?
C88 Re2 C76 88.1(5) . . ?
C89 Re2 C76 89.0(4) . . ?
C88 Re2 N3 174.9(3) . . ?
C89 Re2 N3 97.4(3) . . ?
C76 Re2 N3 95.2(4) . . ?
C88 Re2 N11 94.4(4) . . ?
C89 Re2 N11 88.7(3) . . ?
C76 Re2 N11 176.5(3) . . ?
N3 Re2 N11 82.5(3) . . ?
C88 Re2 N10 92.8(4) . . ?
C89 Re2 N10 178.5(4) . . ?
C76 Re2 N10 92.3(3) . . ?
N3 Re2 N10 83.2(3) . . ?
N11 Re2 N10 90.0(3) . . ?
C86 Re3 C87 91.1(4) . . ?
C86 Re3 C84 86.4(4) . . ?
C87 Re3 C84 91.0(4) . . ?
C86 Re3 N5 175.4(3) . . ?
C87 Re3 N5 93.1(3) . . ?
C84 Re3 N5 95.2(3) . . ?
C86 Re3 N7 92.0(3) . . ?
C87 Re3 N7 176.8(3) . . ?
C84 Re3 N7 89.5(3) . . ?
N5 Re3 N7 83.7(3) . . ?
C86 Re3 N12 92.6(3) . . ?
C87 Re3 N12 91.0(3) . . ?
C84 Re3 N12 177.8(3) . . ?
N5 Re3 N12 85.6(2) . . ?
N7 Re3 N12 88.5(2) . . ?
C66 N1 C56 104.1(7) . . ?
C66 N1 Re1 126.8(6) . . ?
C56 N1 Re1 129.1(5) . . ?
C66 N2 C65 106.9(7) . . ?
C66 N2 C80 127.7(7) . . ?
C65 N2 C80 125.3(7) . . ?
C55 N3 C45 103.8(8) . . ?
C55 N3 Re2 125.8(6) . . ?
C45 N3 Re2 130.4(6) . . ?
C55 N4 C54 106.6(8) . . ?
C55 N4 C81 131.4(7) . . ?
C54 N4 C81 122.0(8) . . ?
C44 N5 C34 104.5(7) . . ?
C44 N5 Re3 124.6(6) . . ?
C34 N5 Re3 129.8(6) . . ?
C44 N6 C43 107.4(7) . . ?
C44 N6 C82 129.2(7) . . ?
C43 N6 C82 123.4(7) . . ?
C11 N7 C10 101.4(7) . . ?
C11 N7 Re3 128.4(5) . . ?
C10 N7 Re3 130.1(6) . . ?
C11 N8 C1 102.3(7) . . ?
C11 N8 Re1 130.5(6) . . ?
C1 N8 Re1 127.0(6) . . ?
C22 N9 C12 104.9(7) . . ?
C22 N9 Re1 126.5(6) . . ?
C12 N9 Re1 128.4(6) . . ?
C22 N10 C21 103.2(7) . . ?
C22 N10 Re2 126.9(7) . . ?
C21 N10 Re2 129.8(6) . . ?
C33 N11 C23 101.9(7) . . ?
C33 N11 Re2 130.3(6) . . ?
C23 N11 Re2 127.8(5) . . ?
C33 N12 C32 102.9(7) . . ?
C33 N12 Re3 126.4(6) . . ?
C32 N12 Re3 130.6(6) . . ?
C2 C1 C10 121.3(8) . . ?
C2 C1 N8 131.1(9) . . ?
C10 C1 N8 107.6(7) . . ?
C1 C2 C3 118.4(9) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C2 C3 C8 121.8(8) . . ?
C2 C3 C4 120.9(9) . . ?
C8 C3 C4 117.3(9) . . ?
C5 C4 C3 120.4(10) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 122.5(10) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C7 C6 C5 120.4(10) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 119.3(10) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
C3 C8 C7 120.2(8) . . ?
C3 C8 C9 119.1(8) . . ?
C7 C8 C9 120.7(9) . . ?
C10 C9 C8 117.2(9) . . ?
C10 C9 H9 121.4 . . ?
C8 C9 H9 121.4 . . ?
C9 C10 C1 122.1(8) . . ?
C9 C10 N7 128.3(9) . . ?
C1 C10 N7 109.4(7) . . ?
N8 C11 N7 119.3(7) . . ?
N8 C11 H11 120.4 . . ?
N7 C11 H11 120.4 . . ?
C13 C12 N9 131.0(8) . . ?
C13 C12 C21 123.4(9) . . ?
N9 C12 C21 105.5(9) . . ?
C12 C13 C14 117.9(9) . . ?
C12 C13 H13 121.1 . . ?
C14 C13 H13 121.1 . . ?
C13 C14 C15 121.3(10) . . ?
C13 C14 C19 120.5(10) . . ?
C15 C14 C19 118.1(10) . . ?
C16 C15 C14 122.0(11) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C15 C16 C17 121.1(12) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C18 C17 C16 119.1(12) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C17 C18 C19 122.3(12) . . ?
C17 C18 H18 118.8 . . ?
C19 C18 H18 118.8 . . ?
C20 C19 C18 123.1(11) . . ?
C20 C19 C14 119.6(10) . . ?
C18 C19 C14 117.3(11) . . ?
C19 C20 C21 120.2(10) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
N10 C21 C20 132.0(9) . . ?
N10 C21 C12 109.7(9) . . ?
C20 C21 C12 118.2(10) . . ?
N9 C22 N10 116.6(9) . . ?
N9 C22 H22 121.7 . . ?
N10 C22 H22 121.7 . . ?
C24 C23 N11 131.6(8) . . ?
C24 C23 C32 119.8(9) . . ?
N11 C23 C32 108.6(7) . . ?
C23 C24 C25 119.6(9) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C30 119.8(8) . . ?
C24 C25 C26 122.3(9) . . ?
C30 C25 C26 118.0(9) . . ?
C27 C26 C25 122.5(10) . . ?
C27 C26 H26 118.8 . . ?
C25 C26 H26 118.8 . . ?
C26 C27 C28 119.0(10) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
C29 C28 C27 120.1(10) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 122.3(10) . . ?
C28 C29 H29 118.8 . . ?
C30 C29 H29 118.8 . . ?
C29 C30 C31 120.9(9) . . ?
C29 C30 C25 118.0(8) . . ?
C31 C30 C25 121.0(9) . . ?
C32 C31 C30 118.5(8) . . ?
C32 C31 H31 120.8 . . ?
C30 C31 H31 120.8 . . ?
C31 C32 N12 131.4(8) . . ?
C31 C32 C23 121.3(8) . . ?
N12 C32 C23 107.3(8) . . ?
N11 C33 N12 119.2(8) . . ?
N11 C33 H33 120.4 . . ?
N12 C33 H33 120.4 . . ?
C35 C34 N5 130.7(8) . . ?
C35 C34 C43 120.0(8) . . ?
N5 C34 C43 109.2(8) . . ?
C34 C35 C36 118.9(8) . . ?
C34 C35 H35 120.6 . . ?
C36 C35 H35 120.6 . . ?
C35 C36 C37 121.1(9) . . ?
C35 C36 C41 120.0(8) . . ?
C37 C36 C41 118.9(8) . . ?
C38 C37 C36 120.3(10) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C37 C38 C39 121.0(10) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C40 C39 C38 121.1(10) . . ?
C40 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
C39 C40 C41 121.5(10) . . ?
C39 C40 H40 119.2 . . ?
C41 C40 H40 119.2 . . ?
C42 C41 C40 122.7(9) . . ?
C42 C41 C36 120.1(8) . . ?
C40 C41 C36 117.2(9) . . ?
C43 C42 C41 118.4(8) . . ?
C43 C42 H42 120.8 . . ?
C41 C42 H42 120.8 . . ?
C42 C43 N6 132.4(8) . . ?
C42 C43 C34 122.4(8) . . ?
N6 C43 C34 105.1(7) . . ?
N5 C44 N6 113.8(8) . . ?
N5 C44 H44 123.1 . . ?
N6 C44 H44 123.1 . . ?
C54 C45 C46 116.5(11) . . ?
C54 C45 C46A 130.2(12) . . ?
C54 C45 N3 109.1(7) . . ?
C46 C45 N3 134.1(12) . . ?
C46A C45 N3 120.6(13) . . ?
C45 C46 C47A 118.9(12) . . ?
C45 C46 H46 120.5 . . ?
C47A C46 H46 120.5 . . ?
C45 C46A C47B 112.7(14) . . ?
C45 C46A H46A 123.7 . . ?
C47B C46A H46A 123.7 . . ?
C46 C47A C52A 122.4(11) . . ?
C46 C47A C48A 120.5(14) . . ?
C52A C47A C48A 117.0(12) . . ?
C46A C47B C48B 120.6(15) . . ?
C46A C47B C52B 120.2(12) . . ?
C48B C47B C52B 119.3(14) . . ?
C49A C48A C47A 121.1(15) . . ?
C49A C48A H48A 119.4 . . ?
C47A C48A H48A 119.4 . . ?
C49B C48B C47B 120.0(17) . . ?
C49B C48B H48B 120.0 . . ?
C47B C48B H48B 120.0 . . ?
C48A C49A C50A 120.1(14) . . ?
C48A C49A H49A 120.0 . . ?
C50A C49A H49A 120.0 . . ?
C48B C49B C50B 120.0(16) . . ?
C48B C49B H49B 120.0 . . ?
C50B C49B H49B 120.0 . . ?
C51A C50A C49A 120.1(14) . . ?
C51A C50A H50A 119.9 . . ?
C49A C50A H50A 119.9 . . ?
C51B C50B C49B 120.1(17) . . ?
C51B C50B H50B 119.9 . . ?
C49B C50B H50B 119.9 . . ?
C50A C51A C52A 122.4(15) . . ?
C50A C51A H51A 118.8 . . ?
C52A C51A H51A 118.8 . . ?
C50B C51B C52B 122.8(17) . . ?
C50B C51B H51B 118.6 . . ?
C52B C51B H51B 118.6 . . ?
C53 C52A C51A 121.1(14) . . ?
C53 C52A C47A 119.5(11) . . ?
C51A C52A C47A 119.3(12) . . ?
C53A C52B C51B 120.7(16) . . ?
C53A C52B C47B 121.6(13) . . ?
C51B C52B C47B 117.1(14) . . ?
C54 C53 C52A 114.3(12) . . ?
C54 C53 H53 122.8 . . ?
C52A C53 H53 122.8 . . ?
C54 C53A C52B 120.5(16) . . ?
C54 C53A H53A 119.7 . . ?
C52B C53A H53A 119.7 . . ?
C53A C54 C45 114.8(12) . . ?
C53 C54 C45 128.0(11) . . ?
C53A C54 N4 139.2(14) . . ?
C53 C54 N4 126.1(12) . . ?
C45 C54 N4 105.9(8) . . ?
N3 C55 N4 114.6(8) . . ?
N3 C55 H55 122.7 . . ?
N4 C55 H55 122.7 . . ?
C57 C56 N1 130.6(8) . . ?
C57 C56 C65 120.0(8) . . ?
N1 C56 C65 109.3(7) . . ?
C56 C57 C58 119.5(8) . . ?
C56 C57 H57 120.2 . . ?
C58 C57 H57 120.2 . . ?
C57 C58 C59 123.0(9) . . ?
C57 C58 C63 120.1(8) . . ?
C59 C58 C63 116.8(8) . . ?
C60 C59 C58 121.3(10) . . ?
C60 C59 H59 119.3 . . ?
C58 C59 H59 119.3 . . ?
C59 C60 C61 120.1(10) . . ?
C59 C60 H60 119.9 . . ?
C61 C60 H60 119.9 . . ?
C62 C61 C60 121.0(10) . . ?
C62 C61 H61 119.5 . . ?
C60 C61 H61 119.5 . . ?
C61 C62 C63 121.5(10) . . ?
C61 C62 H62 119.3 . . ?
C63 C62 H62 119.3 . . ?
C64 C63 C62 121.3(9) . . ?
C64 C63 C58 119.5(8) . . ?
C62 C63 C58 119.2(9) . . ?
C65 C64 C63 117.7(8) . . ?
C65 C64 H64 121.1 . . ?
C63 C64 H64 121.1 . . ?
C64 C65 N2 131.1(8) . . ?
C64 C65 C56 123.1(8) . . ?
N2 C65 C56 105.9(7) . . ?
N2 C66 N1 113.7(7) . . ?
N2 C66 H66 123.1 . . ?
N1 C66 H66 123.1 . . ?
C72 C67 C68 121.9(8) . . ?
C72 C67 C80 120.1(7) . . ?
C68 C67 C80 118.0(8) . . ?
C69 C68 C67 117.0(8) . . ?
C69 C68 C73 122.1(8) . . ?
C67 C68 C73 120.8(8) . . ?
C68 C69 C70 123.2(8) . . ?
C68 C69 C81 118.2(8) . . ?
C70 C69 C81 118.5(8) . . ?
C69 C70 C71 117.2(8) . . ?
C69 C70 C78 122.0(8) . . ?
C71 C70 C78 120.8(8) . . ?
C72 C71 C70 121.9(8) . . ?
C72 C71 C82 119.0(7) . . ?
C70 C71 C82 119.1(8) . . ?
C71 C72 C67 118.7(7) . . ?
C71 C72 C75 121.7(8) . . ?
C67 C72 C75 119.6(8) . . ?
C74 C73 C68 115.1(8) . . ?
C74 C73 H73A 108.5 . . ?
C68 C73 H73A 108.5 . . ?
C74 C73 H73B 108.5 . . ?
C68 C73 H73B 108.5 . . ?
H73A C73 H73B 107.5 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 C77 113.6(6) . . ?
C72 C75 H75A 108.8 . . ?
C77 C75 H75A 108.8 . . ?
C72 C75 H75B 108.8 . . ?
C77 C75 H75B 108.8 . . ?
H75A C75 H75B 107.7 . . ?
O6 C76 Re2 175.8(10) . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C70 C78 C79 114.6(8) . . ?
C70 C78 H78A 108.6 . . ?
C79 C78 H78A 108.6 . . ?
C70 C78 H78B 108.6 . . ?
C79 C78 H78B 108.6 . . ?
H78A C78 H78B 107.6 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
N2 C80 C67 115.6(7) . . ?
N2 C80 H80A 108.4 . . ?
C67 C80 H80A 108.4 . . ?
N2 C80 H80B 108.4 . . ?
C67 C80 H80B 108.4 . . ?
H80A C80 H80B 107.4 . . ?
N4 C81 C69 113.1(7) . . ?
N4 C81 H81A 109.0 . . ?
C69 C81 H81A 109.0 . . ?
N4 C81 H81B 109.0 . . ?
C69 C81 H81B 109.0 . . ?
H81A C81 H81B 107.8 . . ?
N6 C82 C71 114.2(6) . . ?
N6 C82 H82A 108.7 . . ?
C71 C82 H82A 108.7 . . ?
N6 C82 H82B 108.7 . . ?
C71 C82 H82B 108.7 . . ?
H82A C82 H82B 107.6 . . ?
O7 C83 Re1 177.6(10) . . ?
O1 C84 Re3 176.2(8) . . ?
O83 C85 Re1 176.7(8) . . ?
O2 C86 Re3 177.0(8) . . ?
O3 C87 Re3 177.7(9) . . ?
O4 C88 Re2 177.5(11) . . ?
O5 C89 Re2 174.6(9) . . ?
O9 C104 Re1 176.2(9) . . ?
C91 C90 H90A 109.5 . . ?
C91 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C91 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C91 C92 C93 120.0 . . ?
C91 C92 H92 120.0 . . ?
C93 C92 H92 120.0 . . ?
C92 C91 C96 120.0 . . ?
C92 C91 C90 119.7(7) . . ?
C96 C91 C90 120.1(7) . . ?
C95 C96 C91 120.0 . . ?
C95 C96 H96 120.0 . . ?
C91 C96 H96 120.0 . . ?
C94 C95 C96 120.0 . . ?
C94 C95 H95 120.0 . . ?
C96 C95 H95 120.0 . . ?
C93 C94 C95 120.0 . . ?
C93 C94 H94 120.0 . . ?
C95 C94 H94 120.0 . . ?
C94 C93 C92 120.0 . . ?
C94 C93 H93 120.0 . . ?
C92 C93 H93 120.0 . . ?
C98 C97 H97A 109.5 . . ?
C98 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C98 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C103 C102 C101 120.0 . . ?
C103 C102 H102 120.0 . . ?
C101 C102 H102 120.0 . . ?
C98 C103 C102 120.0 . . ?
C98 C103 H103 120.0 . . ?
C102 C103 H103 120.0 . . ?
C103 C98 C99 120.0 . . ?
C103 C98 C97 120.5(8) . . ?
C99 C98 C97 119.5(8) . . ?
C100 C99 C98 120.0 . . ?
C100 C99 H99 120.0 . . ?
C98 C99 H99 120.0 . . ?
C101 C100 C99 120.0 . . ?
C101 C100 H100 120.0 . . ?
C99 C100 H100 120.0 . . ?
C100 C101 C102 120.0 . . ?
C100 C101 H101 120.0 . . ?
C102 C101 H101 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 N8 C1 C2 -175.8(8) . . . . ?
Re1 N8 C1 C2 0.4(12) . . . . ?
C11 N8 C1 C10 1.6(8) . . . . ?
Re1 N8 C1 C10 177.7(5) . . . . ?
C10 C1 C2 C3 0.8(12) . . . . ?
N8 C1 C2 C3 177.9(8) . . . . ?
C1 C2 C3 C8 -1.0(12) . . . . ?
C1 C2 C3 C4 179.3(7) . . . . ?
C2 C3 C4 C5 178.7(9) . . . . ?
C8 C3 C4 C5 -1.0(13) . . . . ?
C3 C4 C5 C6 1.0(16) . . . . ?
C4 C5 C6 C7 -0.6(17) . . . . ?
C5 C6 C7 C8 0.1(14) . . . . ?
C2 C3 C8 C7 -179.1(8) . . . . ?
C4 C3 C8 C7 0.6(12) . . . . ?
C2 C3 C8 C9 -1.1(12) . . . . ?
C4 C3 C8 C9 178.6(7) . . . . ?
C6 C7 C8 C3 -0.1(12) . . . . ?
C6 C7 C8 C9 -178.1(8) . . . . ?
C3 C8 C9 C10 3.3(11) . . . . ?
C7 C8 C9 C10 -178.6(7) . . . . ?
C8 C9 C10 C1 -3.6(11) . . . . ?
C8 C9 C10 N7 -178.2(7) . . . . ?
C2 C1 C10 C9 1.6(12) . . . . ?
N8 C1 C10 C9 -176.1(7) . . . . ?
C2 C1 C10 N7 177.1(7) . . . . ?
N8 C1 C10 N7 -0.6(8) . . . . ?
C11 N7 C10 C9 174.4(8) . . . . ?
Re3 N7 C10 C9 -2.1(12) . . . . ?
C11 N7 C10 C1 -0.7(8) . . . . ?
Re3 N7 C10 C1 -177.2(5) . . . . ?
C1 N8 C11 N7 -2.3(9) . . . . ?
Re1 N8 C11 N7 -178.3(5) . . . . ?
C10 N7 C11 N8 2.0(9) . . . . ?
Re3 N7 C11 N8 178.6(5) . . . . ?
C22 N9 C12 C13 176.4(9) . . . . ?
Re1 N9 C12 C13 -7.7(14) . . . . ?
C22 N9 C12 C21 -1.6(9) . . . . ?
Re1 N9 C12 C21 174.3(5) . . . . ?
N9 C12 C13 C14 177.6(9) . . . . ?
C21 C12 C13 C14 -4.6(14) . . . . ?
C12 C13 C14 C15 -175.7(9) . . . . ?
C12 C13 C14 C19 3.6(13) . . . . ?
C13 C14 C15 C16 178.9(10) . . . . ?
C19 C14 C15 C16 -0.4(15) . . . . ?
C14 C15 C16 C17 -0.7(18) . . . . ?
C15 C16 C17 C18 0.4(19) . . . . ?
C16 C17 C18 C19 1.1(18) . . . . ?
C17 C18 C19 C20 -179.7(11) . . . . ?
C17 C18 C19 C14 -2.1(15) . . . . ?
C13 C14 C19 C20 0.1(14) . . . . ?
C15 C14 C19 C20 179.4(9) . . . . ?
C13 C14 C19 C18 -177.5(9) . . . . ?
C15 C14 C19 C18 1.8(13) . . . . ?
C18 C19 C20 C21 174.5(9) . . . . ?
C14 C19 C20 C21 -3.0(14) . . . . ?
C22 N10 C21 C20 -178.5(9) . . . . ?
Re2 N10 C21 C20 -2.1(15) . . . . ?
C22 N10 C21 C12 1.0(9) . . . . ?
Re2 N10 C21 C12 177.5(5) . . . . ?
C19 C20 C21 N10 -178.3(9) . . . . ?
C19 C20 C21 C12 2.1(13) . . . . ?
C13 C12 C21 N10 -177.9(8) . . . . ?
N9 C12 C21 N10 0.4(10) . . . . ?
C13 C12 C21 C20 1.8(14) . . . . ?
N9 C12 C21 C20 -180.0(7) . . . . ?
C12 N9 C22 N10 2.6(10) . . . . ?
Re1 N9 C22 N10 -173.4(5) . . . . ?
C21 N10 C22 N9 -2.3(10) . . . . ?
Re2 N10 C22 N9 -178.9(5) . . . . ?
C33 N11 C23 C24 178.4(9) . . . . ?
Re2 N11 C23 C24 -1.9(14) . . . . ?
C33 N11 C23 C32 -0.5(9) . . . . ?
Re2 N11 C23 C32 179.3(5) . . . . ?
N11 C23 C24 C25 179.1(9) . . . . ?
C32 C23 C24 C25 -2.1(13) . . . . ?
C23 C24 C25 C30 2.8(14) . . . . ?
C23 C24 C25 C26 -176.0(8) . . . . ?
C24 C25 C26 C27 178.5(11) . . . . ?
C30 C25 C26 C27 -0.4(16) . . . . ?
C25 C26 C27 C28 2.5(19) . . . . ?
C26 C27 C28 C29 -3.6(19) . . . . ?
C27 C28 C29 C30 2.5(18) . . . . ?
C28 C29 C30 C31 -178.0(10) . . . . ?
C28 C29 C30 C25 -0.3(16) . . . . ?
C24 C25 C30 C29 -179.6(9) . . . . ?
C26 C25 C30 C29 -0.8(14) . . . . ?
C24 C25 C30 C31 -2.0(14) . . . . ?
C26 C25 C30 C31 176.9(9) . . . . ?
C29 C30 C31 C32 178.0(9) . . . . ?
C25 C30 C31 C32 0.5(13) . . . . ?
C30 C31 C32 N12 -178.5(8) . . . . ?
C30 C31 C32 C23 0.3(13) . . . . ?
C33 N12 C32 C31 -178.5(9) . . . . ?
Re3 N12 C32 C31 -1.9(14) . . . . ?
C33 N12 C32 C23 2.6(9) . . . . ?
Re3 N12 C32 C23 179.2(5) . . . . ?
C24 C23 C32 C31 0.6(13) . . . . ?
N11 C23 C32 C31 179.6(7) . . . . ?
C24 C23 C32 N12 179.6(7) . . . . ?
N11 C23 C32 N12 -1.4(9) . . . . ?
C23 N11 C33 N12 2.5(10) . . . . ?
Re2 N11 C33 N12 -177.3(6) . . . . ?
C32 N12 C33 N11 -3.3(10) . . . . ?
Re3 N12 C33 N11 179.9(5) . . . . ?
C44 N5 C34 C35 177.9(8) . . . . ?
Re3 N5 C34 C35 9.7(12) . . . . ?
C44 N5 C34 C43 0.9(8) . . . . ?
Re3 N5 C34 C43 -167.3(5) . . . . ?
N5 C34 C35 C36 -173.7(7) . . . . ?
C43 C34 C35 C36 3.0(11) . . . . ?
C34 C35 C36 C37 176.7(8) . . . . ?
C34 C35 C36 C41 -2.1(12) . . . . ?
C35 C36 C37 C38 -177.2(9) . . . . ?
C41 C36 C37 C38 1.7(15) . . . . ?
C36 C37 C38 C39 -0.5(17) . . . . ?
C37 C38 C39 C40 -0.6(18) . . . . ?
C38 C39 C40 C41 0.5(17) . . . . ?
C39 C40 C41 C42 178.4(9) . . . . ?
C39 C40 C41 C36 0.7(14) . . . . ?
C35 C36 C41 C42 -0.6(12) . . . . ?
C37 C36 C41 C42 -179.5(8) . . . . ?
C35 C36 C41 C40 177.1(8) . . . . ?
C37 C36 C41 C40 -1.7(12) . . . . ?
C40 C41 C42 C43 -175.2(8) . . . . ?
C36 C41 C42 C43 2.4(12) . . . . ?
C41 C42 C43 N6 175.0(7) . . . . ?
C41 C42 C43 C34 -1.5(12) . . . . ?
C44 N6 C43 C42 -175.9(8) . . . . ?
C82 N6 C43 C42 5.6(12) . . . . ?
C44 N6 C43 C34 1.1(8) . . . . ?
C82 N6 C43 C34 -177.5(6) . . . . ?
C35 C34 C43 C42 -1.3(11) . . . . ?
N5 C34 C43 C42 176.1(7) . . . . ?
C35 C34 C43 N6 -178.6(7) . . . . ?
N5 C34 C43 N6 -1.2(8) . . . . ?
C34 N5 C44 N6 -0.2(9) . . . . ?
Re3 N5 C44 N6 168.8(5) . . . . ?
C43 N6 C44 N5 -0.6(9) . . . . ?
C82 N6 C44 N5 177.9(7) . . . . ?
C55 N3 C45 C54 0.8(10) . . . . ?
Re2 N3 C45 C54 -178.3(6) . . . . ?
C55 N3 C45 C46 -173(3) . . . . ?
Re2 N3 C45 C46 8(3) . . . . ?
C55 N3 C45 C46A -177(3) . . . . ?
Re2 N3 C45 C46A 4(3) . . . . ?
C54 C45 C46 C47A 2(4) . . . . ?
N3 C45 C46 C47A 175.0(17) . . . . ?
C54 C45 C46A C47B -2(6) . . . . ?
N3 C45 C46A C47B 175(3) . . . . ?
C45 C46 C47A C52A 1(4) . . . . ?
C45 C46 C47A C48A -175(2) . . . . ?
C45 C46A C47B C48B -177(4) . . . . ?
C45 C46A C47B C52B 3(6) . . . . ?
C46 C47A C48A C49A 176(2) . . . . ?
C52A C47A C48A C49A 0.0(3) . . . . ?
C46A C47B C48B C49B 177(4) . . . . ?
C52B C47B C48B C49B -2(4) . . . . ?
C47A C48A C49A C50A 0.0(3) . . . . ?
C47B C48B C49B C50B 3(4) . . . . ?
C48A C49A C50A C51A 0.1(7) . . . . ?
C48B C49B C50B C51B -6(5) . . . . ?
C49A C50A C51A C52A -0.2(9) . . . . ?
C49B C50B C51B C52B 9(5) . . . . ?
C50A C51A C52A C53 -176(2) . . . . ?
C50A C51A C52A C47A 0.1(9) . . . . ?
C46 C47A C52A C53 0(3) . . . . ?
C48A C47A C52A C53 176(2) . . . . ?
C46 C47A C52A C51A -176(3) . . . . ?
C48A C47A C52A C51A 0.0(6) . . . . ?
C50B C51B C52B C53A -180(4) . . . . ?
C50B C51B C52B C47B -8(4) . . . . ?
C46A C47B C52B C53A -3(6) . . . . ?
C48B C47B C52B C53A 176(4) . . . . ?
C46A C47B C52B C51B -175(4) . . . . ?
C48B C47B C52B C51B 5(4) . . . . ?
C51A C52A C53 C54 172(2) . . . . ?
C47A C52A C53 C54 -4(3) . . . . ?
C51B C52B C53A C54 174(4) . . . . ?
C47B C52B C53A C54 3(6) . . . . ?
C52B C53A C54 C45 -2(5) . . . . ?
C52B C53A C54 N4 -176(3) . . . . ?
C52A C53 C54 C45 8(4) . . . . ?
C52A C53 C54 N4 -174.5(16) . . . . ?
C46A C45 C54 C53A 2(4) . . . . ?
N3 C45 C54 C53A -176(3) . . . . ?
C46 C45 C54 C53 -7(3) . . . . ?
N3 C45 C54 C53 179(2) . . . . ?
C46 C45 C54 N4 175(2) . . . . ?
C46A C45 C54 N4 178(4) . . . . ?
N3 C45 C54 N4 0.3(10) . . . . ?
C55 N4 C54 C53A 173(4) . . . . ?
C81 N4 C54 C53A -4(4) . . . . ?
C55 N4 C54 C53 -180(2) . . . . ?
C81 N4 C54 C53 3(2) . . . . ?
C55 N4 C54 C45 -1.3(10) . . . . ?
C81 N4 C54 C45 -178.5(8) . . . . ?
C45 N3 C55 N4 -1.7(10) . . . . ?
Re2 N3 C55 N4 177.5(6) . . . . ?
C54 N4 C55 N3 1.9(11) . . . . ?
C81 N4 C55 N3 178.8(9) . . . . ?
C66 N1 C56 C57 -179.5(9) . . . . ?
Re1 N1 C56 C57 -0.8(14) . . . . ?
C66 N1 C56 C65 -2.6(9) . . . . ?
Re1 N1 C56 C65 176.1(5) . . . . ?
N1 C56 C57 C58 174.8(8) . . . . ?
C65 C56 C57 C58 -1.9(13) . . . . ?
C56 C57 C58 C59 -179.0(8) . . . . ?
C56 C57 C58 C63 0.2(13) . . . . ?
C57 C58 C59 C60 177.1(9) . . . . ?
C63 C58 C59 C60 -2.1(14) . . . . ?
C58 C59 C60 C61 1.2(17) . . . . ?
C59 C60 C61 C62 -0.5(19) . . . . ?
C60 C61 C62 C63 0.7(18) . . . . ?
C61 C62 C63 C64 179.1(10) . . . . ?
C61 C62 C63 C58 -1.6(15) . . . . ?
C57 C58 C63 C64 2.3(13) . . . . ?
C59 C58 C63 C64 -178.5(8) . . . . ?
C57 C58 C63 C62 -177.0(8) . . . . ?
C59 C58 C63 C62 2.2(13) . . . . ?
C62 C63 C64 C65 176.4(9) . . . . ?
C58 C63 C64 C65 -2.9(13) . . . . ?
C63 C64 C65 N2 -178.3(8) . . . . ?
C63 C64 C65 C56 1.2(13) . . . . ?
C66 N2 C65 C64 176.5(9) . . . . ?
C80 N2 C65 C64 -4.3(15) . . . . ?
C66 N2 C65 C56 -3.0(9) . . . . ?
C80 N2 C65 C56 176.1(7) . . . . ?
C57 C56 C65 C64 1.2(13) . . . . ?
N1 C56 C65 C64 -176.1(8) . . . . ?
C57 C56 C65 N2 -179.2(8) . . . . ?
N1 C56 C65 N2 3.5(9) . . . . ?
C65 N2 C66 N1 1.5(10) . . . . ?
C80 N2 C66 N1 -177.6(7) . . . . ?
C56 N1 C66 N2 0.6(10) . . . . ?
Re1 N1 C66 N2 -178.1(5) . . . . ?
C72 C67 C68 C69 -2.0(11) . . . . ?
C80 C67 C68 C69 174.4(7) . . . . ?
C72 C67 C68 C73 178.5(7) . . . . ?
C80 C67 C68 C73 -5.1(11) . . . . ?
C67 C68 C69 C70 0.8(12) . . . . ?
C73 C68 C69 C70 -179.7(7) . . . . ?
C67 C68 C69 C81 -174.0(7) . . . . ?
C73 C68 C69 C81 5.5(12) . . . . ?
C68 C69 C70 C71 -0.3(12) . . . . ?
C81 C69 C70 C71 174.4(7) . . . . ?
C68 C69 C70 C78 179.2(8) . . . . ?
C81 C69 C70 C78 -6.1(12) . . . . ?
C69 C70 C71 C72 1.1(11) . . . . ?
C78 C70 C71 C72 -178.5(7) . . . . ?
C69 C70 C71 C82 -176.5(7) . . . . ?
C78 C70 C71 C82 3.9(11) . . . . ?
C70 C71 C72 C67 -2.2(11) . . . . ?
C82 C71 C72 C67 175.3(6) . . . . ?
C70 C71 C72 C75 177.7(7) . . . . ?
C82 C71 C72 C75 -4.8(11) . . . . ?
C68 C67 C72 C71 2.7(11) . . . . ?
C80 C67 C72 C71 -173.6(7) . . . . ?
C68 C67 C72 C75 -177.2(7) . . . . ?
C80 C67 C72 C75 6.5(11) . . . . ?
C69 C68 C73 C74 -90.2(10) . . . . ?
C67 C68 C73 C74 89.3(10) . . . . ?
C71 C72 C75 C77 89.6(10) . . . . ?
C67 C72 C75 C77 -90.5(9) . . . . ?
C69 C70 C78 C79 87.6(10) . . . . ?
C71 C70 C78 C79 -92.8(10) . . . . ?
C66 N2 C80 C67 -15.5(12) . . . . ?
C65 N2 C80 C67 165.5(8) . . . . ?
C72 C67 C80 N2 -84.6(9) . . . . ?
C68 C67 C80 N2 99.0(9) . . . . ?
C55 N4 C81 C69 -6.3(14) . . . . ?
C54 N4 C81 C69 170.2(8) . . . . ?
C68 C69 C81 N4 -84.9(10) . . . . ?
C70 C69 C81 N4 100.1(9) . . . . ?
C44 N6 C82 C71 12.4(11) . . . . ?
C43 N6 C82 C71 -169.4(7) . . . . ?
C72 C71 C82 N6 91.7(8) . . . . ?
C70 C71 C82 N6 -90.7(8) . . . . ?
C93 C92 C91 C96 0.0 . . . . ?
C93 C92 C91 C90 174.9(13) . . . . ?
C92 C91 C96 C95 0.0 . . . . ?
C90 C91 C96 C95 -174.9(13) . . . . ?
C91 C96 C95 C94 0.0 . . . . ?
C96 C95 C94 C93 0.0 . . . . ?
C95 C94 C93 C92 0.0 . . . . ?
C91 C92 C93 C94 0.0 . . . . ?
C101 C102 C103 C98 0.0 . . . . ?
C102 C103 C98 C99 0.0 . . . . ?
C102 C103 C98 C97 180.00(9) . . . . ?
C103 C98 C99 C100 0.0 . . . . ?
C97 C98 C99 C100 180.00(9) . . . . ?
C98 C99 C100 C101 0.0 . . . . ?
C99 C100 C101 C102 0.0 . . . . ?
C103 C102 C101 C100 0.0 . . . . ?

_refine_diff_density_max         1.129
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.125

