# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_MS110
_database_code_depnum_ccdc_archive 'CCDC 2110723'
loop_
_audit_author_name
_audit_author_address
'Malaichamy Sathiyendiran'
;university of hyderabad
India
;
_audit_update_record             
;
2021-09-20 deposited with the CCDC.	2022-10-11 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(C33 H22 N4 O10 Re2), 3(C9 H12)'
_chemical_formula_sum            'C93 H80 N8 O20 Re4'
_chemical_formula_weight         2374.45

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      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                   8.9621(4)
_cell_length_b                   10.8991(3)
_cell_length_c                   23.4881(7)
_cell_angle_alpha                83.058(3)
_cell_angle_beta                 86.516(3)
_cell_angle_gamma                79.937(3)
_cell_volume                     2240.59(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    18100
_cell_measurement_theta_min      0.44392
_cell_measurement_theta_max      1.00000

_exptl_crystal_description       Block
_exptl_crystal_colour            'Reddish brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_F_000             1154
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    5.460
_shelx_estimated_absorpt_T_min   0.475
_shelx_estimated_absorpt_T_max   0.560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.475
_exptl_absorpt_correction_T_max  0.560
_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            33548
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_av_R_equivalents  0.0792
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.910
_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             7882
_reflns_number_gt                5645
_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)+(0.0670P)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         7882
_refine_ls_number_parameters     695
_refine_ls_number_restraints     642
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_ref         0.1289
_refine_ls_wR_factor_gt          0.1137
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      0.974
_refine_ls_shift/su_max          0.001
_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
Re2 Re 0.80580(3) 0.80502(3) 0.61872(2) 0.06613(14) Uani 1 1 d . . . . .
Re1 Re 0.22098(3) 0.65739(3) 0.88212(2) 0.06603(14) Uani 1 1 d . . . . .
O4 O 0.7066(6) 0.6583(5) 0.6665(2) 0.0673(14) Uani 1 1 d . . . . .
O1 O 0.3267(6) 0.8064(5) 0.8383(2) 0.0651(13) Uani 1 1 d . . . . .
O3 O 0.6689(6) 0.8924(5) 0.6855(2) 0.0630(13) Uani 1 1 d . . . . .
O2 O 0.3291(6) 0.5870(5) 0.8063(2) 0.0665(14) Uani 1 1 d . . . . .
O6 O 0.9040(7) 1.0430(7) 0.5570(3) 0.098(2) Uani 1 1 d . . . . .
N3 N 0.5832(7) 0.8428(7) 0.5768(2) 0.0646(17) Uani 1 1 d . . . . .
N2 N 0.5392(7) 0.4772(6) 0.9217(3) 0.0666(17) Uani 1 1 d . . . . .
O9 O 0.0731(6) 0.4365(6) 0.9359(3) 0.0925(19) Uani 1 1 d . . . . .
N1 N 0.4513(7) 0.5921(7) 0.9143(3) 0.0647(17) Uani 1 1 d . . . . .
N4 N 0.5230(7) 0.7772(6) 0.5409(2) 0.0685(17) Uani 1 1 d . . . . .
O10 O -0.0891(7) 0.7601(7) 0.8299(3) 0.113(3) Uani 1 1 d . . . . .
O8 O 0.1115(8) 0.7845(7) 0.9891(3) 0.113(2) Uani 1 1 d . . . . .
C31 C 0.6065(8) 0.6895(7) 0.7051(3) 0.0556(17) Uani 1 1 d . . . . .
C29 C 0.4179(8) 0.6525(7) 0.7778(3) 0.0575(18) Uani 1 1 d . . . . .
C28 C 0.4114(8) 0.7843(7) 0.7943(3) 0.0556(17) Uani 1 1 d . . . . .
C25 C 0.8707(9) 0.9493(9) 0.5797(3) 0.073(2) Uani 1 1 d . . . . .
C33 C 0.4932(8) 0.8648(7) 0.7627(3) 0.0597(18) Uani 1 1 d . . . . .
H33 H 0.483514 0.947156 0.771045 0.072 Uiso 1 1 calc R U . . .
C12 C 0.5243(9) 0.2476(7) 0.7443(3) 0.074(2) Uani 1 1 d . . . . .
O5 O 1.0981(8) 0.7658(8) 0.6847(3) 0.133(3) Uani 1 1 d . . . . .
C32 C 0.5905(8) 0.8244(7) 0.7182(3) 0.0606(19) Uani 1 1 d . . . . .
O7 O 1.0083(8) 0.6519(8) 0.5357(3) 0.136(3) Uani 1 1 d . . . . .
C30 C 0.5174(8) 0.6100(7) 0.7343(3) 0.0608(18) Uani 1 1 d . . . . .
H30 H 0.523917 0.528742 0.724860 0.073 Uiso 1 1 calc R U . . .
C18 C 0.4846(8) 0.3605(7) 0.9145(3) 0.076(2) Uani 1 1 d . . . . .
H18A H 0.378958 0.368727 0.927601 0.091 Uiso 1 1 calc R U . . .
H18B H 0.541157 0.292528 0.939051 0.091 Uiso 1 1 calc R U . . .
C15 C 0.4975(8) 0.3247(7) 0.8537(3) 0.0635(19) Uani 1 1 d . . . . .
C9 C 0.5797(8) 0.5457(8) 0.5643(3) 0.066(2) Uani 1 1 d . . . . .
C6 C 0.4326(8) 0.4259(8) 0.6317(3) 0.069(2) Uani 1 1 d . . . . .
H6 H 0.340621 0.420907 0.651683 0.083 Uiso 1 1 calc R U . . .
C7 C 0.5499(9) 0.3267(8) 0.6399(3) 0.068(2) Uani 1 1 d . . . . .
C13 C 0.3926(9) 0.2484(8) 0.7778(4) 0.087(3) Uani 1 1 d . . . . .
H13 H 0.310373 0.221679 0.763745 0.105 Uiso 1 1 calc R U . . .
C22 C 0.1306(9) 0.5193(9) 0.9154(4) 0.074(2) Uani 1 1 d . . . . .
C5 C 0.4459(8) 0.5331(8) 0.5949(3) 0.069(2) Uani 1 1 d . . . . .
H5 H 0.363170 0.597709 0.590711 0.082 Uiso 1 1 calc R U . . .
C23 C 0.1526(10) 0.7369(9) 0.9495(4) 0.090(3) Uani 1 1 d . . . . .
C26 C 0.9289(11) 0.7104(10) 0.5666(4) 0.092(3) Uani 1 1 d . . . . .
C17 C 0.6440(8) 0.2836(8) 0.7682(3) 0.081(2) Uani 1 1 d . . . . .
H17 H 0.735242 0.283115 0.747049 0.097 Uiso 1 1 calc R U . . .
C27 C 0.9847(11) 0.7823(10) 0.6601(4) 0.093(3) Uani 1 1 d . . . . .
C24 C 0.0282(11) 0.7238(9) 0.8488(4) 0.088(3) Uani 1 1 d . . . . .
C4 C 0.6000(9) 0.6591(8) 0.5225(3) 0.082(2) Uani 1 1 d . . . . .
H4A H 0.707493 0.662172 0.516895 0.099 Uiso 1 1 calc R U . . .
H4B H 0.562325 0.649232 0.485739 0.099 Uiso 1 1 calc R U . . .
C10 C 0.6986(9) 0.4442(9) 0.5719(3) 0.081(2) Uani 1 1 d . . . . .
H10 H 0.790735 0.448547 0.551941 0.098 Uiso 1 1 calc R U . . .
C8 C 0.6825(9) 0.3378(9) 0.6084(3) 0.083(2) Uani 1 1 d . . . . .
H8 H 0.763507 0.271540 0.611821 0.100 Uiso 1 1 calc R U . . .
C19 C 0.6761(9) 0.4869(11) 0.9374(3) 0.087(3) Uani 1 1 d . . . . .
H19 H 0.755740 0.420656 0.944688 0.105 Uiso 1 1 calc R U . . .
C21 C 0.5400(10) 0.6717(9) 0.9259(3) 0.078(2) Uani 1 1 d . . . . .
H21 H 0.510447 0.758191 0.923902 0.093 Uiso 1 1 calc R U . . .
C14 C 0.3803(8) 0.2876(8) 0.8311(4) 0.081(3) Uani 1 1 d . . . . .
H14 H 0.289058 0.288699 0.852288 0.097 Uiso 1 1 calc R U . . .
C16 C 0.6324(8) 0.3206(8) 0.8229(3) 0.084(3) Uani 1 1 d . . . . .
H16 H 0.715615 0.342492 0.838499 0.101 Uiso 1 1 calc R U . . .
C20 C 0.6805(10) 0.6085(11) 0.9410(4) 0.087(3) Uani 1 1 d . . . . .
H20 H 0.761654 0.642454 0.951611 0.105 Uiso 1 1 calc R U . . .
C11 C 0.5372(10) 0.2138(8) 0.6831(4) 0.088(3) Uani 1 1 d . . . . .
H11A H 0.625853 0.149966 0.678770 0.106 Uiso 1 1 calc R U . . .
H11B H 0.448640 0.179258 0.675603 0.106 Uiso 1 1 calc R U . . .
C34 C 1.010(4) 0.3654(10) 0.7449(5) 0.085(4) Uani 0.645(7) 1 d D U P A 1
C41 C 1.1143(14) 0.2808(12) 0.5938(4) 0.099(5) Uani 0.645(7) 1 d D U P A 1
H41A H 1.220412 0.249660 0.587866 0.148 Uiso 0.645(7) 1 calc R U P A 1
H41B H 1.092574 0.367399 0.578307 0.148 Uiso 0.645(7) 1 calc R U P A 1
H41C H 1.056090 0.233058 0.574779 0.148 Uiso 0.645(7) 1 calc R U P A 1
C37 C 1.063(2) 0.1533(11) 0.6868(4) 0.091(4) Uani 0.645(7) 1 d D U P A 1
H37 H 1.079216 0.082335 0.667362 0.109 Uiso 0.645(7) 1 calc R U P A 1
C38 C 1.0290(16) 0.1416(11) 0.7454(5) 0.086(4) Uani 0.645(7) 1 d D U P A 1
C40 C 0.9724(19) 0.4832(12) 0.7752(6) 0.093(5) Uani 0.645(7) 1 d D U P A 1
H40A H 1.062295 0.519478 0.776308 0.139 Uiso 0.645(7) 1 calc R U P A 1
H40B H 0.934834 0.462181 0.813602 0.139 Uiso 0.645(7) 1 calc R U P A 1
H40C H 0.896547 0.542485 0.754705 0.139 Uiso 0.645(7) 1 calc R U P A 1
C35 C 1.0390(14) 0.3771(10) 0.6854(4) 0.082(3) Uani 0.645(7) 1 d D U P A 1
H35 H 1.035649 0.455961 0.664865 0.098 Uiso 0.645(7) 1 calc R U P A 1
C39 C 1.0033(14) 0.2481(9) 0.7745(5) 0.086(4) Uani 0.645(7) 1 d D U P A 1
H39 H 0.981634 0.240564 0.813829 0.103 Uiso 0.645(7) 1 calc R U P A 1
C42 C 1.0108(18) 0.0150(12) 0.7764(6) 0.127(6) Uani 0.645(7) 1 d D U P A 1
H42A H 0.913897 -0.003871 0.768547 0.191 Uiso 0.645(7) 1 calc R U P A 1
H42B H 1.017177 0.016431 0.816934 0.191 Uiso 0.645(7) 1 calc R U P A 1
H42C H 1.089805 -0.047999 0.763311 0.191 Uiso 0.645(7) 1 calc R U P A 1
C36 C 1.0733(14) 0.2689(11) 0.6569(4) 0.084(3) Uani 0.645(7) 1 d D U P A 1
C1 C 0.4763(10) 0.9420(9) 0.5842(4) 0.079(2) Uani 1 1 d . . . . .
H1 H 0.485772 1.003542 0.607302 0.095 Uiso 1 1 calc R U . . .
C2 C 0.3491(10) 0.9420(10) 0.5532(4) 0.089(3) Uani 1 1 d . . . . .
H2 H 0.260470 1.000934 0.550967 0.107 Uiso 1 1 calc R U . . .
C3 C 0.3844(10) 0.8367(9) 0.5271(4) 0.083(3) Uani 1 1 d . . . . .
H3 H 0.321538 0.809416 0.503006 0.100 Uiso 1 1 calc R U . . .
C44 C 0.6969(13) 0.9613(14) 1.0442(5) 0.089(4) Uani 0.5 1 d D U P B -1
C45 C 0.7237(14) 0.9631(13) 0.9860(5) 0.087(4) Uani 0.5 1 d D U P B -1
H45 H 0.822880 0.948348 0.971128 0.105 Uiso 0.5 1 calc R U P B -1
C46 C 0.6031(14) 0.9869(19) 0.9489(5) 0.088(4) Uani 0.5 1 d D U P B -1
C47 C 0.4559(13) 1.008(2) 0.9716(5) 0.098(4) Uani 0.5 1 d D U P B -1
H47 H 0.374842 1.023762 0.947371 0.118 Uiso 0.5 1 calc R U P B -1
C43 C 0.4287(13) 1.006(2) 1.0306(6) 0.098(5) Uani 0.5 1 d D U P B -1
C48 C 0.5486(13) 0.9808(18) 1.0671(5) 0.090(4) Uani 0.5 1 d D U P B -1
H48 H 0.530329 0.976824 1.106633 0.108 Uiso 0.5 1 calc R U P B -1
C49 C 0.8263(15) 0.9348(17) 1.0841(6) 0.102(6) Uani 0.5 1 d D U P B -1
H49A H 0.877106 0.849894 1.083028 0.153 Uiso 0.5 1 calc R U P B -1
H49B H 0.788100 0.946584 1.122471 0.153 Uiso 0.5 1 calc R U P B -1
H49C H 0.896525 0.991119 1.072266 0.153 Uiso 0.5 1 calc R U P B -1
C51 C 0.637(2) 0.9905(18) 0.8854(5) 0.122(7) Uani 0.5 1 d D U P B -1
H51A H 0.676374 1.065606 0.871621 0.184 Uiso 0.5 1 calc R U P B -1
H51B H 0.545553 0.989682 0.866244 0.184 Uiso 0.5 1 calc R U P B -1
H51C H 0.710644 0.918672 0.877637 0.184 Uiso 0.5 1 calc R U P B -1
C50 C 0.2687(16) 1.030(2) 1.0553(8) 0.134(7) Uani 0.5 1 d D U P B -1
H50A H 0.234471 1.118977 1.054290 0.201 Uiso 0.5 1 calc R U P B -1
H50B H 0.265755 0.991957 1.094229 0.201 Uiso 0.5 1 calc R U P B -1
H50C H 0.203891 0.995126 1.032964 0.201 Uiso 0.5 1 calc R U P B -1
C38A C 1.049(3) 0.159(2) 0.8123(8) 0.119(7) Uani 0.355(7) 1 d D U P A 2
C34A C 1.020(8) 0.3536(18) 0.7505(9) 0.118(7) Uani 0.355(7) 1 d D U P A 2
C40A C 1.019(4) 0.4947(18) 0.7426(12) 0.133(10) Uani 0.355(7) 1 d D U P A 2
H40D H 1.117010 0.511145 0.750427 0.199 Uiso 0.355(7) 1 calc R U P A 2
H40E H 0.944049 0.534247 0.768603 0.199 Uiso 0.355(7) 1 calc R U P A 2
H40F H 0.994861 0.527481 0.703845 0.199 Uiso 0.355(7) 1 calc R U P A 2
C35A C 1.057(3) 0.2877(18) 0.7023(8) 0.119(7) Uani 0.355(7) 1 d D U P A 2
H35A H 1.067071 0.330551 0.665926 0.142 Uiso 0.355(7) 1 calc R U P A 2
C39A C 1.028(3) 0.2893(18) 0.8052(8) 0.114(7) Uani 0.355(7) 1 d D U P A 2
H39A H 1.018748 0.333376 0.837077 0.137 Uiso 0.355(7) 1 calc R U P A 2
C36A C 1.079(4) 0.156(2) 0.7098(9) 0.114(7) Uani 0.355(7) 1 d D U P A 2
C41A C 1.126(3) 0.085(2) 0.6583(9) 0.146(10) Uani 0.355(7) 1 d D U P A 2
H41D H 1.044701 0.043663 0.649920 0.219 Uiso 0.355(7) 1 calc R U P A 2
H41E H 1.214634 0.023980 0.666631 0.219 Uiso 0.355(7) 1 calc R U P A 2
H41F H 1.146882 0.142630 0.625793 0.219 Uiso 0.355(7) 1 calc R U P A 2
C37A C 1.080(3) 0.0935(18) 0.7647(9) 0.122(7) Uani 0.355(7) 1 d D U P A 2
H37A H 1.101161 0.006325 0.769599 0.146 Uiso 0.355(7) 1 calc R U P A 2
C42A C 1.042(3) 0.087(2) 0.8708(10) 0.148(10) Uani 0.355(7) 1 d D U P A 2
H42D H 1.139900 0.037023 0.878788 0.222 Uiso 0.355(7) 1 calc R U P A 2
H42E H 0.968006 0.032798 0.871968 0.222 Uiso 0.355(7) 1 calc R U P A 2
H42F H 1.015062 0.144236 0.899091 0.222 Uiso 0.355(7) 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
Re2 C26 1.877(11) . ?
Re2 C25 1.886(9) . ?
Re2 C27 1.889(11) . ?
Re2 O4 2.133(5) . ?
Re2 O3 2.143(5) . ?
Re2 N3 2.229(6) . ?
Re1 C22 1.897(9) . ?
Re1 C23 1.913(10) . ?
Re1 C24 1.927(10) . ?
Re1 O2 2.135(5) . ?
Re1 O1 2.147(5) . ?
Re1 N1 2.210(6) . ?
O4 C31 1.269(8) . ?
O1 C28 1.265(8) . ?
O3 C32 1.270(8) . ?
O2 C29 1.269(8) . ?
O6 C25 1.172(10) . ?
N3 C1 1.334(11) . ?
N3 N4 1.361(8) . ?
N2 C19 1.328(9) . ?
N2 N1 1.355(9) . ?
N2 C18 1.472(9) . ?
O9 C22 1.156(9) . ?
N1 C21 1.335(10) . ?
N4 C3 1.336(10) . ?
N4 C4 1.453(10) . ?
O10 C24 1.152(10) . ?
O8 C23 1.130(10) . ?
C31 C30 1.375(8) . ?
C31 C32 1.520(10) . ?
C29 C30 1.383(9) . ?
C29 C28 1.523(10) . ?
C28 C33 1.365(8) . ?
C33 C32 1.382(10) . ?
C33 H33 0.9300 . ?
C12 C17 1.377(9) . ?
C12 C13 1.377(10) . ?
C12 C11 1.517(10) . ?
O5 C27 1.176(11) . ?
O7 C26 1.153(11) . ?
C30 H30 0.9300 . ?
C18 C15 1.516(9) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C15 C14 1.349(10) . ?
C15 C16 1.367(9) . ?
C9 C5 1.379(9) . ?
C9 C10 1.398(11) . ?
C9 C4 1.513(10) . ?
C6 C7 1.374(10) . ?
C6 C5 1.385(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.376(9) . ?
C7 C11 1.514(10) . ?
C13 C14 1.363(11) . ?
C13 H13 0.9300 . ?
C5 H5 0.9300 . ?
C17 C16 1.384(9) . ?
C17 H17 0.9300 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C10 C8 1.380(10) . ?
C10 H10 0.9300 . ?
C8 H8 0.9300 . ?
C19 C20 1.346(12) . ?
C19 H19 0.9300 . ?
C21 C20 1.371(12) . ?
C21 H21 0.9300 . ?
C14 H14 0.9300 . ?
C16 H16 0.9300 . ?
C20 H20 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C34 C39 1.389(11) . ?
C34 C35 1.400(11) . ?
C34 C40 1.520(12) . ?
C41 C36 1.503(11) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C37 C36 1.381(12) . ?
C37 C38 1.388(12) . ?
C37 H37 0.9300 . ?
C38 C39 1.395(13) . ?
C38 C42 1.510(12) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C35 C36 1.403(12) . ?
C35 H35 0.9300 . ?
C39 H39 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C1 C2 1.390(11) . ?
C1 H1 0.9300 . ?
C2 C3 1.346(12) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C44 C45 1.371(10) . ?
C44 C48 1.394(10) . ?
C44 C49 1.502(11) . ?
C45 C46 1.399(10) . ?
C45 H45 0.9300 . ?
C46 C47 1.385(10) . ?
C46 C51 1.502(11) . ?
C47 C43 1.390(10) . ?
C47 H47 0.9300 . ?
C43 C48 1.384(10) . ?
C43 C50 1.504(11) . ?
C48 H48 0.9300 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C38A C37A 1.386(18) . ?
C38A C39A 1.394(18) . ?
C38A C42A 1.501(17) . ?
C34A C39A 1.386(18) . ?
C34A C35A 1.405(16) . ?
C34A C40A 1.524(18) . ?
C40A H40D 0.9600 . ?
C40A H40E 0.9600 . ?
C40A H40F 0.9600 . ?
C35A C36A 1.401(18) . ?
C35A H35A 0.9300 . ?
C39A H39A 0.9300 . ?
C36A C37A 1.384(18) . ?
C36A C41A 1.515(17) . ?
C41A H41D 0.9600 . ?
C41A H41E 0.9600 . ?
C41A H41F 0.9600 . ?
C37A H37A 0.9300 . ?
C42A H42D 0.9600 . ?
C42A H42E 0.9600 . ?
C42A H42F 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
C26 Re2 C25 88.1(4) . . ?
C26 Re2 C27 84.2(4) . . ?
C25 Re2 C27 86.4(4) . . ?
C26 Re2 O4 98.8(3) . . ?
C25 Re2 O4 172.4(3) . . ?
C27 Re2 O4 97.3(3) . . ?
C26 Re2 O3 172.9(3) . . ?
C25 Re2 O3 98.2(3) . . ?
C27 Re2 O3 93.0(3) . . ?
O4 Re2 O3 75.04(19) . . ?
C26 Re2 N3 101.6(3) . . ?
C25 Re2 N3 93.7(3) . . ?
C27 Re2 N3 174.3(3) . . ?
O4 Re2 N3 81.9(2) . . ?
O3 Re2 N3 81.3(2) . . ?
C22 Re1 C23 87.6(4) . . ?
C22 Re1 C24 86.6(4) . . ?
C23 Re1 C24 89.6(4) . . ?
C22 Re1 O2 101.2(3) . . ?
C23 Re1 O2 169.9(3) . . ?
C24 Re1 O2 95.9(3) . . ?
C22 Re1 O1 175.4(3) . . ?
C23 Re1 O1 97.0(3) . . ?
C24 Re1 O1 92.8(3) . . ?
O2 Re1 O1 74.32(19) . . ?
C22 Re1 N1 98.2(3) . . ?
C23 Re1 N1 92.5(3) . . ?
C24 Re1 N1 174.8(3) . . ?
O2 Re1 N1 81.4(2) . . ?
O1 Re1 N1 82.2(2) . . ?
C31 O4 Re2 117.0(5) . . ?
C28 O1 Re1 118.3(5) . . ?
C32 O3 Re2 116.8(5) . . ?
C29 O2 Re1 116.6(5) . . ?
C1 N3 N4 104.9(7) . . ?
C1 N3 Re2 123.9(6) . . ?
N4 N3 Re2 131.3(6) . . ?
C19 N2 N1 110.2(7) . . ?
C19 N2 C18 126.5(8) . . ?
N1 N2 C18 123.3(6) . . ?
C21 N1 N2 105.0(7) . . ?
C21 N1 Re1 122.1(6) . . ?
N2 N1 Re1 132.6(5) . . ?
C3 N4 N3 109.6(7) . . ?
C3 N4 C4 126.7(7) . . ?
N3 N4 C4 123.7(7) . . ?
O4 C31 C30 124.3(7) . . ?
O4 C31 C32 115.1(6) . . ?
C30 C31 C32 120.6(7) . . ?
O2 C29 C30 123.7(7) . . ?
O2 C29 C28 116.0(7) . . ?
C30 C29 C28 120.2(6) . . ?
O1 C28 C33 126.6(7) . . ?
O1 C28 C29 113.5(6) . . ?
C33 C28 C29 119.9(7) . . ?
O6 C25 Re2 176.2(8) . . ?
C28 C33 C32 120.2(7) . . ?
C28 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C17 C12 C13 116.6(9) . . ?
C17 C12 C11 120.8(8) . . ?
C13 C12 C11 122.5(8) . . ?
O3 C32 C33 125.1(7) . . ?
O3 C32 C31 115.3(7) . . ?
C33 C32 C31 119.6(6) . . ?
C31 C30 C29 119.2(7) . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
N2 C18 C15 115.4(6) . . ?
N2 C18 H18A 108.4 . . ?
C15 C18 H18A 108.4 . . ?
N2 C18 H18B 108.4 . . ?
C15 C18 H18B 108.4 . . ?
H18A C18 H18B 107.5 . . ?
C14 C15 C16 119.1(8) . . ?
C14 C15 C18 120.6(7) . . ?
C16 C15 C18 120.1(7) . . ?
C5 C9 C10 116.4(8) . . ?
C5 C9 C4 123.6(8) . . ?
C10 C9 C4 120.0(7) . . ?
C7 C6 C5 122.6(7) . . ?
C7 C6 H6 118.7 . . ?
C5 C6 H6 118.7 . . ?
C6 C7 C8 116.4(8) . . ?
C6 C7 C11 122.0(7) . . ?
C8 C7 C11 121.5(8) . . ?
C14 C13 C12 121.4(8) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
O9 C22 Re1 178.8(8) . . ?
C9 C5 C6 121.2(8) . . ?
C9 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
O8 C23 Re1 179.5(9) . . ?
O7 C26 Re2 177.9(10) . . ?
C12 C17 C16 121.8(7) . . ?
C12 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
O5 C27 Re2 178.1(10) . . ?
O10 C24 Re1 177.6(9) . . ?
N4 C4 C9 113.9(6) . . ?
N4 C4 H4A 108.8 . . ?
C9 C4 H4A 108.8 . . ?
N4 C4 H4B 108.8 . . ?
C9 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
C8 C10 C9 121.5(7) . . ?
C8 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C7 C8 C10 121.9(8) . . ?
C7 C8 H8 119.0 . . ?
C10 C8 H8 119.0 . . ?
N2 C19 C20 108.7(9) . . ?
N2 C19 H19 125.7 . . ?
C20 C19 H19 125.7 . . ?
N1 C21 C20 110.8(9) . . ?
N1 C21 H21 124.6 . . ?
C20 C21 H21 124.6 . . ?
C15 C14 C13 121.4(7) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C15 C16 C17 119.5(7) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C19 C20 C21 105.3(8) . . ?
C19 C20 H20 127.3 . . ?
C21 C20 H20 127.3 . . ?
C7 C11 C12 111.8(7) . . ?
C7 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
C7 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
C39 C34 C35 119.8(8) . . ?
C39 C34 C40 120.9(9) . . ?
C35 C34 C40 119.1(9) . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C36 C37 C38 120.8(9) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C37 C38 C39 119.6(8) . . ?
C37 C38 C42 119.6(10) . . ?
C39 C38 C42 120.7(10) . . ?
C34 C40 H40A 109.5 . . ?
C34 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C34 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C34 C35 C36 119.5(9) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C34 C39 C38 120.3(9) . . ?
C34 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C37 C36 C35 119.7(8) . . ?
C37 C36 C41 120.7(9) . . ?
C35 C36 C41 119.6(9) . . ?
N3 C1 C2 111.7(9) . . ?
N3 C1 H1 124.1 . . ?
C2 C1 H1 124.1 . . ?
C3 C2 C1 103.7(9) . . ?
C3 C2 H2 128.1 . . ?
C1 C2 H2 128.1 . . ?
N4 C3 C2 110.1(8) . . ?
N4 C3 H3 125.0 . . ?
C2 C3 H3 125.0 . . ?
C45 C44 C48 120.2(8) . . ?
C45 C44 C49 120.6(9) . . ?
C48 C44 C49 119.2(9) . . ?
C44 C45 C46 120.6(8) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C47 C46 C45 119.1(8) . . ?
C47 C46 C51 121.8(9) . . ?
C45 C46 C51 119.1(9) . . ?
C46 C47 C43 120.3(8) . . ?
C46 C47 H47 119.9 . . ?
C43 C47 H47 119.9 . . ?
C48 C43 C47 120.2(8) . . ?
C48 C43 C50 119.6(9) . . ?
C47 C43 C50 120.2(9) . . ?
C43 C48 C44 119.6(8) . . ?
C43 C48 H48 120.2 . . ?
C44 C48 H48 120.2 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C43 C50 H50A 109.5 . . ?
C43 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C43 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C37A C38A C39A 119.6(12) . . ?
C37A C38A C42A 119.1(17) . . ?
C39A C38A C42A 121.4(16) . . ?
C39A C34A C35A 119.9(13) . . ?
C39A C34A C40A 119.6(17) . . ?
C35A C34A C40A 118.0(16) . . ?
C34A C40A H40D 109.5 . . ?
C34A C40A H40E 109.5 . . ?
H40D C40A H40E 109.5 . . ?
C34A C40A H40F 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C36A C35A C34A 119.0(12) . . ?
C36A C35A H35A 120.5 . . ?
C34A C35A H35A 120.5 . . ?
C34A C39A C38A 120.0(12) . . ?
C34A C39A H39A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C37A C36A C35A 119.8(11) . . ?
C37A C36A C41A 120.4(14) . . ?
C35A C36A C41A 119.0(14) . . ?
C36A C41A H41D 109.5 . . ?
C36A C41A H41E 109.5 . . ?
H41D C41A H41E 109.5 . . ?
C36A C41A H41F 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C36A C37A C38A 120.8(13) . . ?
C36A C37A H37A 119.6 . . ?
C38A C37A H37A 119.6 . . ?
C38A C42A H42D 109.5 . . ?
C38A C42A H42E 109.5 . . ?
H42D C42A H42E 109.5 . . ?
C38A C42A H42F 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 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
C19 N2 N1 C21 0.3(8) . . . . ?
C18 N2 N1 C21 178.6(6) . . . . ?
C19 N2 N1 Re1 174.2(5) . . . . ?
C18 N2 N1 Re1 -7.5(10) . . . . ?
C1 N3 N4 C3 0.5(8) . . . . ?
Re2 N3 N4 C3 179.5(5) . . . . ?
C1 N3 N4 C4 -178.2(7) . . . . ?
Re2 N3 N4 C4 0.9(10) . . . . ?
Re2 O4 C31 C30 170.9(5) . . . . ?
Re2 O4 C31 C32 -9.6(8) . . . . ?
Re1 O2 C29 C30 167.5(5) . . . . ?
Re1 O2 C29 C28 -11.9(7) . . . . ?
Re1 O1 C28 C33 -176.7(6) . . . . ?
Re1 O1 C28 C29 2.9(8) . . . . ?
O2 C29 C28 O1 6.0(9) . . . . ?
C30 C29 C28 O1 -173.4(6) . . . . ?
O2 C29 C28 C33 -174.3(6) . . . . ?
C30 C29 C28 C33 6.2(11) . . . . ?
O1 C28 C33 C32 174.9(7) . . . . ?
C29 C28 C33 C32 -4.7(11) . . . . ?
Re2 O3 C32 C33 -178.5(6) . . . . ?
Re2 O3 C32 C31 0.4(8) . . . . ?
C28 C33 C32 O3 178.4(7) . . . . ?
C28 C33 C32 C31 -0.4(11) . . . . ?
O4 C31 C32 O3 6.2(9) . . . . ?
C30 C31 C32 O3 -174.3(6) . . . . ?
O4 C31 C32 C33 -174.9(6) . . . . ?
C30 C31 C32 C33 4.6(11) . . . . ?
O4 C31 C30 C29 176.4(7) . . . . ?
C32 C31 C30 C29 -3.1(10) . . . . ?
O2 C29 C30 C31 178.6(6) . . . . ?
C28 C29 C30 C31 -2.0(10) . . . . ?
C19 N2 C18 C15 -95.2(9) . . . . ?
N1 N2 C18 C15 86.7(8) . . . . ?
N2 C18 C15 C14 -133.9(8) . . . . ?
N2 C18 C15 C16 51.1(10) . . . . ?
C5 C6 C7 C8 -1.3(11) . . . . ?
C5 C6 C7 C11 175.9(7) . . . . ?
C17 C12 C13 C14 2.4(13) . . . . ?
C11 C12 C13 C14 -175.3(7) . . . . ?
C10 C9 C5 C6 1.0(11) . . . . ?
C4 C9 C5 C6 178.5(7) . . . . ?
C7 C6 C5 C9 -0.2(12) . . . . ?
C13 C12 C17 C16 -0.9(13) . . . . ?
C11 C12 C17 C16 176.8(8) . . . . ?
C3 N4 C4 C9 -94.0(9) . . . . ?
N3 N4 C4 C9 84.4(8) . . . . ?
C5 C9 C4 N4 38.1(10) . . . . ?
C10 C9 C4 N4 -144.5(7) . . . . ?
C5 C9 C10 C8 -0.4(11) . . . . ?
C4 C9 C10 C8 -178.0(7) . . . . ?
C6 C7 C8 C10 2.0(11) . . . . ?
C11 C7 C8 C10 -175.2(7) . . . . ?
C9 C10 C8 C7 -1.2(12) . . . . ?
N1 N2 C19 C20 0.4(9) . . . . ?
C18 N2 C19 C20 -177.9(7) . . . . ?
N2 N1 C21 C20 -0.8(9) . . . . ?
Re1 N1 C21 C20 -175.5(5) . . . . ?
C16 C15 C14 C13 -1.3(13) . . . . ?
C18 C15 C14 C13 -176.3(8) . . . . ?
C12 C13 C14 C15 -1.4(14) . . . . ?
C14 C15 C16 C17 2.7(13) . . . . ?
C18 C15 C16 C17 177.8(7) . . . . ?
C12 C17 C16 C15 -1.7(13) . . . . ?
N2 C19 C20 C21 -0.9(10) . . . . ?
N1 C21 C20 C19 1.1(10) . . . . ?
C6 C7 C11 C12 -66.6(10) . . . . ?
C8 C7 C11 C12 110.5(8) . . . . ?
C17 C12 C11 C7 -67.3(10) . . . . ?
C13 C12 C11 C7 110.3(9) . . . . ?
C36 C37 C38 C39 1(2) . . . . ?
C36 C37 C38 C42 176.9(15) . . . . ?
C39 C34 C35 C36 -5(4) . . . . ?
C40 C34 C35 C36 -179.8(19) . . . . ?
C35 C34 C39 C38 1(4) . . . . ?
C40 C34 C39 C38 176(2) . . . . ?
C37 C38 C39 C34 1(2) . . . . ?
C42 C38 C39 C34 -175(2) . . . . ?
C38 C37 C36 C35 -4(2) . . . . ?
C38 C37 C36 C41 178.4(13) . . . . ?
C34 C35 C36 C37 6(2) . . . . ?
C34 C35 C36 C41 -176.1(19) . . . . ?
N4 N3 C1 C2 -0.7(9) . . . . ?
Re2 N3 C1 C2 -179.8(5) . . . . ?
N3 C1 C2 C3 0.6(11) . . . . ?
N3 N4 C3 C2 -0.1(9) . . . . ?
C4 N4 C3 C2 178.5(8) . . . . ?
C1 C2 C3 N4 -0.3(10) . . . . ?
C48 C44 C45 C46 1.2(13) . . . . ?
C49 C44 C45 C46 179.6(14) . . . . ?
C44 C45 C46 C47 -0.3(16) . . . . ?
C44 C45 C46 C51 178.8(16) . . . . ?
C45 C46 C47 C43 0(3) . . . . ?
C51 C46 C47 C43 -178.8(16) . . . . ?
C46 C47 C43 C48 -1(4) . . . . ?
C46 C47 C43 C50 179.6(17) . . . . ?
C47 C43 C48 C44 2(3) . . . . ?
C50 C43 C48 C44 -178.7(18) . . . . ?
C45 C44 C48 C43 -2(2) . . . . ?
C49 C44 C48 C43 179.5(19) . . . . ?
C39A C34A C35A C36A 10(8) . . . . ?
C40A C34A C35A C36A 172(4) . . . . ?
C35A C34A C39A C38A -10(8) . . . . ?
C40A C34A C39A C38A -172(4) . . . . ?
C37A C38A C39A C34A 7(5) . . . . ?
C42A C38A C39A C34A -174(4) . . . . ?
C34A C35A C36A C37A -7(6) . . . . ?
C34A C35A C36A C41A -177(4) . . . . ?
C35A C36A C37A C38A 4(5) . . . . ?
C41A C36A C37A C38A 175(3) . . . . ?
C39A C38A C37A C36A -5(4) . . . . ?
C42A C38A C37A C36A 176(3) . . . . ?

_refine_diff_density_max         1.939
_refine_diff_density_min         -1.111
_refine_diff_density_rms         0.122

