# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_(-)-meta-l
_database_code_depnum_ccdc_archive 'CCDC 2310572'
loop_
_audit_author_name
_audit_author_address
'Aurelien Crochet'
;University of Fribourg, Chemistry Department
Switzerland
;
_audit_update_record             
;
2024-06-27 deposited with the CCDC.	2024-07-18 downloaded from the CCDC.
;
_audit_creation_date             2024-06-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2017/1
loop_
_audit_author_email
atena.solea@epfl.ch
aurelien.crochet@unifr.ch
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H34 N4'
_chemical_formula_sum            'C34 H34 N4'
_chemical_formula_weight         498.65
_chemical_absolute_configuration syn
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   14.2640(9)
_cell_length_b                   6.1542(3)
_cell_length_c                   15.5298(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.364(5)
_cell_angle_gamma                90
_cell_volume                     1341.02(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    24622
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      67.72
_cell_measurement_theta_min      5.79
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.832
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_T_max  0.9670
_exptl_absorpt_correction_T_min  0.8266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             532
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 0 -1 0.3640
25 -30 24 0.1951
22 -30 -1 0.1737
19 -25 -30 0.2686
-2 30 29 0.2481
1 -1 30 0.5216
-1 -26 30 0.2674
-30 1 3 0.4158
-15 -14 -6 0.3385
-15 11 -10 0.1710
-13 15 12 0.2249
-5 -30 4 0.2012

_exptl_crystal_recrystallization_method 'mounted on loop with oil'
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18027
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         67.920
_diffrn_reflns_theta_min         2.893
_diffrn_ambient_temperature      200(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
 810 frames, detector distance = 40 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2, 0.6 mm diameter'
_diffrn_radiation_monochromator  'multilayer optic'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Genix-Cu, 3D'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.767
_reflns_Friedel_fraction_full    0.918
_reflns_Friedel_fraction_max     0.913
_reflns_number_gt                3815
_reflns_number_total             4606
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 2.0.1 (STOE, 2023)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.29.0 (STOE, 2023)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.15.0 (STOE, 2023)
X-Area LANA 2.7.12 (STOE, 2023)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.3, Darmstadt 2023
;
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 
;
 Flack x determined using 1540 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.4(3)
_refine_ls_extinction_coef       0.013(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         4606
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0703
_refine_ls_restrained_S_all      1.128
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1065P)²+2.5021P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1738
_refine_ls_wR_factor_ref         0.2388
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C14(H14), C29(H29), C31(H31)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C15(H15A,H15B), C28(H28A,H28B), C32(H32A,H32B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C7(H7), C8(H8), C18(H18), C20(H20), C21(H21),
 C24(H24), C25(H25)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
N1 N 0.3777(4) 0.8419(9) 0.1798(4) 0.0341(12) Uani 1 1 d . . . . .
N2 N 0.6050(3) 0.6500(8) 0.1403(3) 0.0278(11) Uani 1 1 d . . . . .
N3 N 0.1273(4) 0.2170(10) 0.3479(4) 0.0427(14) Uani 1 1 d . . . . .
N4 N -0.1215(4) 0.3373(9) 0.3405(3) 0.0318(12) Uani 1 1 d . . . . .
C1 C 0.3003(5) 0.7635(11) 0.2094(4) 0.0357(15) Uani 1 1 d . . . . .
H1 H 0.250730 0.862950 0.214697 0.043 Uiso 1 1 calc R U . . .
C2 C 0.2884(4) 0.5492(10) 0.2325(4) 0.0293(13) Uani 1 1 d . . . . .
C3 C 0.3632(4) 0.4085(11) 0.2257(4) 0.0320(14) Uani 1 1 d . . . . .
H3 H 0.359185 0.259359 0.240346 0.038 Uiso 1 1 calc R U . . .
C4 C 0.4436(4) 0.4873(11) 0.1973(4) 0.0320(14) Uani 1 1 d . . . . .
H4 H 0.495793 0.393150 0.194548 0.038 Uiso 1 1 calc R U . . .
C5 C 0.4479(4) 0.7024(10) 0.1732(4) 0.0256(13) Uani 1 1 d . . . . .
C6 C 0.5283(4) 0.7862(10) 0.1347(4) 0.0262(13) Uani 1 1 d . . . . .
C7 C 0.5258(4) 0.9864(10) 0.0932(4) 0.0284(13) Uani 1 1 d . . . . .
H7 H 0.472745 1.080288 0.092297 0.034 Uiso 1 1 calc R U . . .
C8 C 0.6008(4) 1.0491(11) 0.0531(4) 0.0308(13) Uani 1 1 d . . . . .
H8 H 0.599973 1.185697 0.024471 0.037 Uiso 1 1 calc R U . . .
C9 C 0.6774(4) 0.9075(10) 0.0556(4) 0.0268(13) Uani 1 1 d . . . . .
C10 C 0.6778(4) 0.7133(10) 0.1014(4) 0.0290(13) Uani 1 1 d . . . . .
C11 C 0.7640(4) 0.5695(10) 0.1094(4) 0.0327(14) Uani 1 1 d . . . . .
H11A H 0.744237 0.422411 0.087554 0.039 Uiso 1 1 calc R U . . .
H11B H 0.794002 0.556671 0.171855 0.039 Uiso 1 1 calc R U . . .
C12 C 0.8366(5) 0.6607(11) 0.0574(4) 0.0337(15) Uani 1 1 d . . . . .
H12 H 0.894376 0.568730 0.057319 0.040 Uiso 1 1 calc R U . . .
C13 C 0.8565(4) 0.9068(11) 0.0789(4) 0.0313(14) Uani 1 1 d . . . . .
C14 C 0.7619(4) 0.9498(11) 0.0119(4) 0.0323(14) Uani 1 1 d . . . . .
H14 H 0.759703 1.084893 -0.024218 0.039 Uiso 1 1 calc R U . . .
C15 C 0.7831(5) 0.7311(12) -0.0337(4) 0.0403(16) Uani 1 1 d . . . . .
H15A H 0.725679 0.643468 -0.056171 0.048 Uiso 1 1 calc R U . . .
H15B H 0.824205 0.747687 -0.078225 0.048 Uiso 1 1 calc R U . . .
C16 C 0.8626(5) 0.9851(12) 0.1721(4) 0.0417(16) Uani 1 1 d . . . . .
H16A H 0.920873 0.928433 0.208384 0.063 Uiso 1 1 calc R U . . .
H16B H 0.807005 0.933390 0.195122 0.063 Uiso 1 1 calc R U . . .
H16C H 0.864025 1.144337 0.173288 0.063 Uiso 1 1 calc R U . . .
C17 C 0.9432(5) 0.9899(13) 0.0442(5) 0.0493(18) Uani 1 1 d . . . . .
H17A H 1.001379 0.933873 0.080740 0.074 Uiso 1 1 calc R U . . .
H17B H 0.943972 1.149076 0.045643 0.074 Uiso 1 1 calc R U . . .
H17C H 0.940031 0.940104 -0.016234 0.074 Uiso 1 1 calc R U . . .
C18 C 0.2024(5) 0.2963(12) 0.3162(5) 0.0401(16) Uani 1 1 d . . . . .
H18 H 0.261429 0.222204 0.331860 0.048 Uiso 1 1 calc R U . . .
C19 C 0.2006(4) 0.4765(10) 0.2628(4) 0.0291(13) Uani 1 1 d . . . . .
C20 C 0.1132(5) 0.5800(13) 0.2412(5) 0.0451(18) Uani 1 1 d . . . . .
H20 H 0.106889 0.704371 0.204329 0.054 Uiso 1 1 calc R U . . .
C21 C 0.0357(5) 0.5027(13) 0.2730(5) 0.0450(18) Uani 1 1 d . . . . .
H21 H -0.023862 0.574794 0.258157 0.054 Uiso 1 1 calc R U . . .
C22 C 0.0434(4) 0.3218(11) 0.3262(4) 0.0307(14) Uani 1 1 d . . . . .
C23 C -0.0381(4) 0.2279(11) 0.3601(4) 0.0289(13) Uani 1 1 d . . . . .
C24 C -0.0298(4) 0.0367(11) 0.4071(4) 0.0360(15) Uani 1 1 d . . . . .
H24 H 0.029821 -0.035825 0.420501 0.043 Uiso 1 1 calc R U . . .
C25 C -0.1098(5) -0.0494(12) 0.4349(4) 0.0395(16) Uani 1 1 d . . . . .
H25 H -0.105364 -0.180483 0.467742 0.047 Uiso 1 1 calc R U . . .
C26 C -0.1957(4) 0.0592(11) 0.4140(4) 0.0333(14) Uani 1 1 d . . . . .
C27 C -0.1983(5) 0.2542(12) 0.3668(4) 0.0350(15) Uani 1 1 d . . . . .
C28 C -0.2922(5) 0.3725(13) 0.3451(4) 0.0415(17) Uani 1 1 d . . . . .
H28A H -0.310617 0.386545 0.280723 0.050 Uiso 1 1 calc R U . . .
H28B H -0.285041 0.520524 0.370297 0.050 Uiso 1 1 calc R U . . .
C29 C -0.3708(5) 0.2522(13) 0.3809(4) 0.0436(17) Uani 1 1 d . . . . .
H29 H -0.435427 0.320517 0.367720 0.052 Uiso 1 1 calc R U . . .
C30 C -0.3368(5) 0.1821(11) 0.4777(4) 0.0373(16) Uani 1 1 d . . . . .
C31 C -0.2880(4) -0.0140(12) 0.4387(4) 0.0379(15) Uani 1 1 d . . . . .
H31 H -0.286244 -0.154652 0.471145 0.045 Uiso 1 1 calc R U . . .
C32 C -0.3664(5) 0.0084(15) 0.3556(5) 0.052(2) Uani 1 1 d . . . . .
H32A H -0.425462 -0.074152 0.358153 0.062 Uiso 1 1 calc R U . . .
H32B H -0.343780 -0.017703 0.299861 0.062 Uiso 1 1 calc R U . . .
C33 C -0.2756(6) 0.3408(13) 0.5377(4) 0.0487(19) Uani 1 1 d . . . . .
H33A H -0.247215 0.266899 0.592045 0.073 Uiso 1 1 calc R U . . .
H33B H -0.314994 0.462168 0.551165 0.073 Uiso 1 1 calc R U . . .
H33C H -0.224811 0.396174 0.508656 0.073 Uiso 1 1 calc R U . . .
C34 C -0.4182(6) 0.1033(15) 0.5216(5) 0.053(2) Uani 1 1 d . . . . .
H34A H -0.449451 0.228520 0.543374 0.079 Uiso 1 1 calc R U . . .
H34B H -0.392852 0.007322 0.570624 0.079 Uiso 1 1 calc R U . . .
H34C H -0.464673 0.023533 0.478962 0.079 Uiso 1 1 calc R U . . .


_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
N1 C1 1.358(8) . ?
N1 C5 1.337(7) . ?
N2 C6 1.369(7) . ?
N2 C10 1.349(8) . ?
N3 C18 1.348(9) . ?
N3 C22 1.349(8) . ?
N4 C23 1.353(8) . ?
N4 C27 1.337(8) . ?
C1 H1 0.9500 . ?
C1 C2 1.385(9) . ?
C2 C3 1.392(8) . ?
C2 C19 1.485(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(9) . ?
C5 C6 1.479(8) . ?
C6 C7 1.388(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.386(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.392(8) . ?
C9 C10 1.390(8) . ?
C9 C14 1.509(8) . ?
C10 C11 1.502(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.530(8) . ?
C12 H12 1.0000 . ?
C12 C13 1.566(9) . ?
C12 C15 1.544(9) . ?
C13 C14 1.571(8) . ?
C13 C16 1.513(9) . ?
C13 C17 1.524(9) . ?
C14 H14 1.0000 . ?
C14 C15 1.574(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C19 1.382(9) . ?
C19 C20 1.386(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.374(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.379(9) . ?
C22 C23 1.476(8) . ?
C23 C24 1.379(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.395(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.381(9) . ?
C26 C27 1.404(9) . ?
C26 C31 1.505(8) . ?
C27 C28 1.508(9) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.530(9) . ?
C29 H29 1.0000 . ?
C29 C30 1.555(9) . ?
C29 C32 1.556(12) . ?
C30 C31 1.568(10) . ?
C30 C33 1.514(10) . ?
C30 C34 1.528(9) . ?
C31 H31 1.0000 . ?
C31 C32 1.555(9) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

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
C5 N1 C1 117.6(6) . . ?
C10 N2 C6 117.7(5) . . ?
C18 N3 C22 117.6(6) . . ?
C27 N4 C23 118.5(6) . . ?
N1 C1 H1 117.6 . . ?
N1 C1 C2 124.8(6) . . ?
C2 C1 H1 117.6 . . ?
C1 C2 C3 116.2(6) . . ?
C1 C2 C19 121.2(5) . . ?
C3 C2 C19 122.6(6) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.7(6) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(6) . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 121.7(6) . . ?
N1 C5 C6 116.9(5) . . ?
C4 C5 C6 121.3(5) . . ?
N2 C6 C5 115.5(5) . . ?
N2 C6 C7 121.8(5) . . ?
C7 C6 C5 122.7(5) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.9(5) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 120.7 . . ?
C7 C8 C9 118.6(6) . . ?
C9 C8 H8 120.7 . . ?
C8 C9 C14 124.5(5) . . ?
C10 C9 C8 118.9(5) . . ?
C10 C9 C14 116.6(5) . . ?
N2 C10 C9 123.0(5) . . ?
N2 C10 C11 118.5(5) . . ?
C9 C10 C11 118.5(5) . . ?
C10 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C10 C11 C12 111.2(5) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C11 C12 H12 115.5 . . ?
C11 C12 C13 110.8(5) . . ?
C11 C12 C15 108.5(5) . . ?
C13 C12 H12 115.5 . . ?
C15 C12 H12 115.5 . . ?
C15 C12 C13 88.0(5) . . ?
C12 C13 C14 85.4(5) . . ?
C16 C13 C12 119.3(6) . . ?
C16 C13 C14 118.4(5) . . ?
C16 C13 C17 108.7(6) . . ?
C17 C13 C12 112.1(5) . . ?
C17 C13 C14 111.3(5) . . ?
C9 C14 C13 109.4(4) . . ?
C9 C14 H14 116.6 . . ?
C9 C14 C15 106.7(5) . . ?
C13 C14 H14 116.6 . . ?
C13 C14 C15 86.7(5) . . ?
C15 C14 H14 116.6 . . ?
C12 C15 C14 86.1(5) . . ?
C12 C15 H15A 114.3 . . ?
C12 C15 H15B 114.3 . . ?
C14 C15 H15A 114.3 . . ?
C14 C15 H15B 114.3 . . ?
H15A C15 H15B 111.4 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 H18 117.3 . . ?
N3 C18 C19 125.4(6) . . ?
C19 C18 H18 117.3 . . ?
C18 C19 C2 120.4(5) . . ?
C18 C19 C20 115.7(6) . . ?
C20 C19 C2 123.9(6) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0(6) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.9(6) . . ?
C22 C21 H21 119.6 . . ?
N3 C22 C21 120.4(6) . . ?
N3 C22 C23 116.4(6) . . ?
C21 C22 C23 123.2(6) . . ?
N4 C23 C22 116.2(5) . . ?
N4 C23 C24 122.1(6) . . ?
C24 C23 C22 121.6(5) . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.4(6) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 120.6 . . ?
C26 C25 C24 118.9(6) . . ?
C26 C25 H25 120.6 . . ?
C25 C26 C27 118.4(6) . . ?
C25 C26 C31 125.1(6) . . ?
C27 C26 C31 116.5(6) . . ?
N4 C27 C26 122.7(6) . . ?
N4 C27 C28 119.4(6) . . ?
C26 C27 C28 117.9(6) . . ?
C27 C28 H28A 109.3 . . ?
C27 C28 H28B 109.3 . . ?
C27 C28 C29 111.4(6) . . ?
H28A C28 H28B 108.0 . . ?
C29 C28 H28A 109.3 . . ?
C29 C28 H28B 109.3 . . ?
C28 C29 H29 115.5 . . ?
C28 C29 C30 111.4(5) . . ?
C28 C29 C32 108.0(6) . . ?
C30 C29 H29 115.5 . . ?
C30 C29 C32 87.5(6) . . ?
C32 C29 H29 115.5 . . ?
C29 C30 C31 85.6(5) . . ?
C33 C30 C29 117.4(6) . . ?
C33 C30 C31 119.2(6) . . ?
C33 C30 C34 109.3(6) . . ?
C34 C30 C29 112.9(6) . . ?
C34 C30 C31 110.7(6) . . ?
C26 C31 C30 109.7(6) . . ?
C26 C31 H31 116.4 . . ?
C26 C31 C32 107.1(5) . . ?
C30 C31 H31 116.4 . . ?
C32 C31 C30 87.1(5) . . ?
C32 C31 H31 116.4 . . ?
C29 C32 H32A 114.3 . . ?
C29 C32 H32B 114.3 . . ?
C31 C32 C29 86.0(5) . . ?
C31 C32 H32A 114.3 . . ?
C31 C32 H32B 114.3 . . ?
H32A C32 H32B 111.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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
N1 C1 C2 C3 1.3(10) . . . . ?
N1 C1 C2 C19 -178.9(6) . . . . ?
N1 C5 C6 N2 171.0(5) . . . . ?
N1 C5 C6 C7 -10.9(8) . . . . ?
N2 C6 C7 C8 2.5(8) . . . . ?
N2 C10 C11 C12 177.0(5) . . . . ?
N3 C18 C19 C2 179.6(7) . . . . ?
N3 C18 C19 C20 -0.2(11) . . . . ?
N3 C22 C23 N4 177.9(6) . . . . ?
N3 C22 C23 C24 -3.6(9) . . . . ?
N4 C23 C24 C25 0.7(9) . . . . ?
N4 C27 C28 C29 -179.8(6) . . . . ?
C1 N1 C5 C4 -1.5(8) . . . . ?
C1 N1 C5 C6 175.6(5) . . . . ?
C1 C2 C3 C4 0.2(9) . . . . ?
C1 C2 C19 C18 -154.7(7) . . . . ?
C1 C2 C19 C20 25.1(10) . . . . ?
C2 C3 C4 C5 -2.2(9) . . . . ?
C2 C19 C20 C21 -179.4(7) . . . . ?
C3 C2 C19 C18 25.1(9) . . . . ?
C3 C2 C19 C20 -155.1(7) . . . . ?
C3 C4 C5 N1 2.9(9) . . . . ?
C3 C4 C5 C6 -174.0(5) . . . . ?
C4 C5 C6 N2 -12.0(8) . . . . ?
C4 C5 C6 C7 166.2(5) . . . . ?
C5 N1 C1 C2 -0.7(10) . . . . ?
C5 C6 C7 C8 -175.5(5) . . . . ?
C6 N2 C10 C9 -0.8(8) . . . . ?
C6 N2 C10 C11 177.9(5) . . . . ?
C6 C7 C8 C9 0.0(8) . . . . ?
C7 C8 C9 C10 -2.7(8) . . . . ?
C7 C8 C9 C14 177.4(5) . . . . ?
C8 C9 C10 N2 3.2(9) . . . . ?
C8 C9 C10 C11 -175.5(6) . . . . ?
C8 C9 C14 C13 131.1(6) . . . . ?
C8 C9 C14 C15 -136.4(6) . . . . ?
C9 C10 C11 C12 -4.3(8) . . . . ?
C9 C14 C15 C12 -81.7(5) . . . . ?
C10 N2 C6 C5 176.0(5) . . . . ?
C10 N2 C6 C7 -2.2(8) . . . . ?
C10 C9 C14 C13 -48.7(7) . . . . ?
C10 C9 C14 C15 43.8(6) . . . . ?
C10 C11 C12 C13 49.4(7) . . . . ?
C10 C11 C12 C15 -45.6(7) . . . . ?
C11 C12 C13 C14 -81.2(5) . . . . ?
C11 C12 C13 C16 38.9(8) . . . . ?
C11 C12 C13 C17 167.6(6) . . . . ?
C11 C12 C15 C14 83.6(6) . . . . ?
C12 C13 C14 C9 79.4(5) . . . . ?
C12 C13 C14 C15 -27.2(4) . . . . ?
C13 C12 C15 C14 -27.7(5) . . . . ?
C13 C14 C15 C12 27.6(5) . . . . ?
C14 C9 C10 N2 -176.9(5) . . . . ?
C14 C9 C10 C11 4.4(8) . . . . ?
C15 C12 C13 C14 27.8(4) . . . . ?
C15 C12 C13 C16 147.9(6) . . . . ?
C15 C12 C13 C17 -83.4(6) . . . . ?
C16 C13 C14 C9 -41.6(8) . . . . ?
C16 C13 C14 C15 -148.2(6) . . . . ?
C17 C13 C14 C9 -168.6(5) . . . . ?
C17 C13 C14 C15 84.8(6) . . . . ?
C18 N3 C22 C21 0.3(10) . . . . ?
C18 N3 C22 C23 178.5(6) . . . . ?
C18 C19 C20 C21 0.5(11) . . . . ?
C19 C2 C3 C4 -179.6(5) . . . . ?
C19 C20 C21 C22 -0.3(12) . . . . ?
C20 C21 C22 N3 -0.1(11) . . . . ?
C20 C21 C22 C23 -178.1(7) . . . . ?
C21 C22 C23 N4 -3.9(9) . . . . ?
C21 C22 C23 C24 174.6(7) . . . . ?
C22 N3 C18 C19 -0.2(11) . . . . ?
C22 C23 C24 C25 -177.7(6) . . . . ?
C23 N4 C27 C26 0.4(9) . . . . ?
C23 N4 C27 C28 -179.5(6) . . . . ?
C23 C24 C25 C26 0.4(10) . . . . ?
C24 C25 C26 C27 -1.1(10) . . . . ?
C24 C25 C26 C31 179.5(6) . . . . ?
C25 C26 C27 N4 0.7(10) . . . . ?
C25 C26 C27 C28 -179.4(6) . . . . ?
C25 C26 C31 C30 132.8(7) . . . . ?
C25 C26 C31 C32 -134.1(7) . . . . ?
C26 C27 C28 C29 0.4(9) . . . . ?
C26 C31 C32 C29 -82.3(6) . . . . ?
C27 N4 C23 C22 177.4(5) . . . . ?
C27 N4 C23 C24 -1.1(9) . . . . ?
C27 C26 C31 C30 -46.6(7) . . . . ?
C27 C26 C31 C32 46.5(8) . . . . ?
C27 C28 C29 C30 46.8(8) . . . . ?
C27 C28 C29 C32 -47.7(7) . . . . ?
C28 C29 C30 C31 -81.0(7) . . . . ?
C28 C29 C30 C33 39.7(9) . . . . ?
C28 C29 C30 C34 168.4(7) . . . . ?
C28 C29 C32 C31 84.0(6) . . . . ?
C29 C30 C31 C26 79.7(6) . . . . ?
C29 C30 C31 C32 -27.5(5) . . . . ?
C30 C29 C32 C31 -27.7(5) . . . . ?
C30 C31 C32 C29 27.4(5) . . . . ?
C31 C26 C27 N4 -179.8(6) . . . . ?
C31 C26 C27 C28 0.0(9) . . . . ?
C32 C29 C30 C31 27.4(5) . . . . ?
C32 C29 C30 C33 148.1(6) . . . . ?
C32 C29 C30 C34 -83.2(7) . . . . ?
C33 C30 C31 C26 -39.4(8) . . . . ?
C33 C30 C31 C32 -146.6(6) . . . . ?
C34 C30 C31 C26 -167.5(6) . . . . ?
C34 C30 C31 C32 85.4(6) . . . . ?


_olex2_exptl_crystal_mounting_method 
'recrystallised from a mixture of chloroform and diethylether by solvent layering'
_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '40.0 mm'
_STOE_detector_pixelsize_x       '0.150 mm'
_STOE_detector_pixelsize_y       '0.150 mm'
_STOE_detector_size_x            '34.0 cm'
_STOE_detector_size_y            '34.0 cm'
_STOE_evaluation_integration_A   9.0
_STOE_evaluation_integration_B   0.0
_STOE_evaluation_integration_EMS 0.026
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max 4
_STOE_evaluation_LANA_BOS_l_odd_max 1
_STOE_evaluation_LANA_completeness 97.3
_STOE_evaluation_LANA_DXS_max_order 1
_STOE_evaluation_LANA_DYS_max_order 1
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 135.9
_STOE_evaluation_LANA_max_2theta_desired 135.9
_STOE_evaluation_LANA_mean_redundancy 6.9
_STOE_evaluation_LANA_number_refls_after_OR 18033
_STOE_evaluation_LANA_number_refls_outliers 7323
_STOE_evaluation_LANA_number_refls_total 25356
_STOE_evaluation_LANA_number_refls_unique 2611
_STOE_evaluation_LANA_number_refls_written 18033
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group 2/m
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta          12.4   27.0   41.6   56.2   70.8   85.4  100.0  114.6  129.2
#----------------------------------------------------------------------------
<Resolution>    5.46   3.12   2.13   1.63   1.33   1.14   1.01   0.92   0.86
N(total)         194    990   2208   3073   4390   4854   4428   3398   1821
<Redundancy>     4.5    8.5    9.4    8.3    8.7    7.9    6.7    5.2    4.0
Complet. [%%]    84.6   98.7  100.0  100.0  100.0  100.0  100.0  100.0   83.9
<I/sigma>      266.6  277.1  182.3   80.3   44.3   38.3   19.6   10.0    1.8
R(int)         0.027  0.023  0.023  0.035  0.043  0.041  0.046  0.104  0.377
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     (-)-Meta-L
_STOE_measurement_max_exposure_per_frame '60.0 s'
_STOE_measurement_mean_exposure_per_frame '60.0 s'
_STOE_measurement_min_exposure_per_frame '60.0 s'
_STOE_measurement_total_exposure_time '13.5 h'
_STOE_measurement_total_frame_number 810
_STOE_measurement_total_run_number 9
_STOE_measurement_tube_power     '30.0 W'
####################################################################### 
# 
# 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_ate453
_database_code_depnum_ccdc_archive 'CCDC 2310573'
loop_
_audit_author_name
_audit_author_address
'Aurelien Crochet'
;University of Fribourg, Chemistry Department
Switzerland
;
_audit_update_record             
;
2024-06-27 deposited with the CCDC.	2024-07-18 downloaded from the CCDC.
;
_audit_creation_date             2021-01-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H34 Cl2 N4 O6 Re2, 1[CH2Cl2]'
_chemical_formula_sum            'C41 H36 Cl4 N4 O6 Re2'
_chemical_formula_weight         1194.94
_chemical_absolute_configuration syn
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.6887(2)
_cell_length_b                   15.7230(3)
_cell_length_c                   20.3145(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4372.24(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    89301
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      68.20
_cell_measurement_theta_min      3.55
_shelx_estimated_absorpt_T_max   0.502
_shelx_estimated_absorpt_T_min   0.166
_exptl_absorpt_coefficient_mu    13.319
_exptl_absorpt_correction_T_max  0.2354
_exptl_absorpt_correction_T_min  0.0761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2304
_exptl_crystal_preparation       'REflux under Ar'
_exptl_crystal_recrystallization_method 
'vapour diffusion of Et2O into a DCM/EtOH 4/1 solution'
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            53947
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.536
_diffrn_reflns_theta_max         67.536
_diffrn_reflns_theta_min         3.555
_diffrn_ambient_temperature      200(2)
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'Dectris Pilatus 300K'
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Primux 100 micro'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.783
_reflns_Friedel_fraction_full    0.943
_reflns_Friedel_fraction_max     0.943
_reflns_number_gt                6855
_reflns_number_total             7515
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       'X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)'
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.451
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.121
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.05(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         7515
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0381
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0457P)²+19.2329P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.0947
_refine_special_details          'Squeeze to remove a CH2Cl2 molecule'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.95(2)
 0.05(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C12(H12), C14(H14), C29(H29), C31(H31)
3.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C15(H15A,H15B), C28(H28A,H28B), C32(H32A,H32B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C19(H19), C20(H20), C21(H21),
 C24(H24), C25(H25)
3.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.62566(4) 0.44320(3) 0.44216(2) 0.03214(13) Uani 1 1 d . . . . .
Re2 Re 0.30388(3) 0.56236(3) 0.34882(2) 0.03379(14) Uani 1 1 d . . . . .
Cl1 Cl 0.6213(3) 0.35835(18) 0.54489(15) 0.0446(7) Uani 1 1 d . . . . .
Cl2 Cl 0.1831(2) 0.63536(18) 0.41974(16) 0.0452(7) Uani 1 1 d . . . . .
O1 O 0.6297(7) 0.5583(8) 0.3207(5) 0.059(2) Uani 1 1 d . . . . .
O2 O 0.7566(8) 0.3224(7) 0.3647(6) 0.066(3) Uani 1 1 d . . . . .
O3 O 0.4678(8) 0.3373(7) 0.3744(5) 0.058(3) Uani 1 1 d . . . . .
O4 O 0.4351(8) 0.4615(8) 0.2557(5) 0.065(3) Uani 1 1 d . . . . .
O5 O 0.4755(7) 0.6811(6) 0.3766(5) 0.055(2) Uani 1 1 d . . . . .
O6 O 0.2791(10) 0.7004(7) 0.2430(7) 0.080(4) Uani 1 1 d . . . . .
N1 N 0.5380(7) 0.5409(5) 0.4938(4) 0.029(2) Uani 1 1 d . . . . .
N2 N 0.7333(7) 0.5177(6) 0.4995(5) 0.033(2) Uani 1 1 d . . . . .
N3 N 0.3160(7) 0.4687(5) 0.4307(5) 0.032(2) Uani 1 1 d . . . . .
N4 N 0.1796(7) 0.4752(6) 0.3340(5) 0.033(2) Uani 1 1 d . . . . .
C1 C 0.4404(10) 0.5471(8) 0.4939(5) 0.038(3) Uani 1 1 d . . . . .
C2 C 0.3930(10) 0.6216(7) 0.5157(6) 0.039(3) Uani 1 1 d . . . . .
H2 H 0.323710 0.625094 0.515246 0.046 Uiso 1 1 calc R U . . .
C3 C 0.4475(11) 0.6884(8) 0.5375(7) 0.048(3) Uani 1 1 d . . . . .
H3 H 0.416954 0.739776 0.551054 0.058 Uiso 1 1 calc R U . . .
C4 C 0.5464(10) 0.6803(8) 0.5394(6) 0.042(3) Uani 1 1 d . . . . .
H4 H 0.585526 0.725672 0.555643 0.051 Uiso 1 1 calc R U . . .
C5 C 0.5902(10) 0.6057(8) 0.5177(6) 0.037(3) Uani 1 1 d . . . . .
C6 C 0.6962(9) 0.5905(7) 0.5253(6) 0.036(3) Uani 1 1 d . . . . .
C7 C 0.7535(11) 0.6443(8) 0.5629(9) 0.060(4) Uani 1 1 d . . . . .
H7 H 0.726831 0.695464 0.580030 0.072 Uiso 1 1 calc R U . . .
C8 C 0.8492(11) 0.6234(9) 0.5752(9) 0.062(5) Uani 1 1 d . . . . .
H8 H 0.889391 0.660948 0.599859 0.075 Uiso 1 1 calc R U . . .
C9 C 0.8878(10) 0.5467(8) 0.5514(7) 0.047(3) Uani 1 1 d . . . . .
C10 C 0.8270(9) 0.4978(8) 0.5122(6) 0.035(3) Uani 1 1 d . . . . .
C11 C 0.8690(11) 0.4128(8) 0.4898(7) 0.048(3) Uani 1 1 d . . . . .
H11A H 0.866747 0.409539 0.441144 0.057 Uiso 1 1 calc R U . . .
H11B H 0.828577 0.365915 0.507602 0.057 Uiso 1 1 calc R U . . .
C12 C 0.9755(10) 0.4018(10) 0.5132(6) 0.048(3) Uani 1 1 d . . . . .
H12 H 1.008699 0.348726 0.497963 0.057 Uiso 1 1 calc R U . . .
C13 C 0.9824(11) 0.4197(10) 0.5887(7) 0.051(4) Uani 1 1 d . . . . .
C14 C 0.9876(11) 0.5145(11) 0.5648(8) 0.060(4) Uani 1 1 d . . . . .
H14 H 1.030670 0.552965 0.591212 0.072 Uiso 1 1 calc R U . . .
C15 C 1.0303(12) 0.4823(10) 0.5009(9) 0.059(4) Uani 1 1 d . . . . .
H15A H 1.008282 0.514021 0.461481 0.071 Uiso 1 1 calc R U . . .
H15B H 1.102203 0.475786 0.501447 0.071 Uiso 1 1 calc R U . . .
C16 C 1.0811(14) 0.3877(12) 0.6154(9) 0.072(5) Uani 1 1 d . . . . .
H16A H 1.085250 0.325934 0.609727 0.108 Uiso 1 1 calc R U . . .
H16B H 1.086368 0.401780 0.662256 0.108 Uiso 1 1 calc R U . . .
H16C H 1.134429 0.415112 0.591188 0.108 Uiso 1 1 calc R U . . .
C17 C 0.9018(12) 0.3914(11) 0.6343(7) 0.060(4) Uani 1 1 d . . . . .
H17A H 0.840233 0.418320 0.621037 0.090 Uiso 1 1 calc R U . . .
H17B H 0.917706 0.408204 0.679513 0.090 Uiso 1 1 calc R U . . .
H17C H 0.894911 0.329478 0.632002 0.090 Uiso 1 1 calc R U . . .
C18 C 0.3810(9) 0.4704(7) 0.4812(6) 0.033(2) Uani 1 1 d . . . . .
C19 C 0.3865(9) 0.4046(8) 0.5260(6) 0.039(3) Uani 1 1 d . . . . .
H19 H 0.431554 0.407741 0.561529 0.047 Uiso 1 1 calc R U . . .
C20 C 0.3278(9) 0.3352(7) 0.5196(7) 0.042(3) Uani 1 1 d . . . . .
H20 H 0.331129 0.289991 0.550509 0.050 Uiso 1 1 calc R U . . .
C21 C 0.2633(10) 0.3315(8) 0.4673(7) 0.046(3) Uani 1 1 d . . . . .
H21 H 0.224274 0.282319 0.460687 0.055 Uiso 1 1 calc R U . . .
C22 C 0.2558(9) 0.4003(8) 0.4245(6) 0.037(3) Uani 1 1 d . . . . .
C23 C 0.1799(9) 0.4047(7) 0.3725(6) 0.037(3) Uani 1 1 d . . . . .
C24 C 0.1068(10) 0.3427(8) 0.3682(7) 0.043(3) Uani 1 1 d . . . . .
H24 H 0.109014 0.293466 0.395314 0.051 Uiso 1 1 calc R U . . .
C25 C 0.0326(11) 0.3540(10) 0.3246(7) 0.054(4) Uani 1 1 d . . . . .
H25 H -0.016493 0.311563 0.320869 0.065 Uiso 1 1 calc R U . . .
C26 C 0.0272(10) 0.4247(10) 0.2861(6) 0.050(3) Uani 1 1 d . . . . .
C27 C 0.1036(10) 0.4842(9) 0.2922(6) 0.043(3) Uani 1 1 d . . . . .
C28 C 0.0978(9) 0.5653(10) 0.2501(6) 0.045(3) Uani 1 1 d . . . . .
H28A H 0.156108 0.569395 0.221494 0.054 Uiso 1 1 calc R U . . .
H28B H 0.096331 0.615946 0.279074 0.054 Uiso 1 1 calc R U . . .
C29 C 0.0047(10) 0.5627(12) 0.2075(6) 0.054(3) Uani 1 1 d . . . . .
H29 H -0.005100 0.612963 0.178061 0.065 Uiso 1 1 calc R U . . .
C30 C -0.0855(11) 0.5371(12) 0.2496(7) 0.063(5) Uani 1 1 d . . . . .
C31 C -0.0510(11) 0.4428(14) 0.2382(7) 0.067(4) Uani 1 1 d . . . . .
H31 H -0.103353 0.398816 0.233426 0.080 Uiso 1 1 calc R U . . .
C32 C -0.0047(12) 0.4766(12) 0.1742(7) 0.063(4) Uani 1 1 d . . . . .
H32A H 0.058646 0.449798 0.163133 0.076 Uiso 1 1 calc R U . . .
H32B H -0.049455 0.476285 0.135956 0.076 Uiso 1 1 calc R U . . .
C33 C -0.1828(12) 0.5566(17) 0.2137(8) 0.087(6) Uani 1 1 d . . . . .
H33A H -0.205224 0.613682 0.225787 0.131 Uiso 1 1 calc R U . . .
H33B H -0.232132 0.514639 0.226719 0.131 Uiso 1 1 calc R U . . .
H33C H -0.172608 0.553728 0.166040 0.131 Uiso 1 1 calc R U . . .
C34 C -0.0971(12) 0.5762(17) 0.3191(7) 0.085(7) Uani 1 1 d . . . . .
H34A H -0.032618 0.582205 0.339575 0.127 Uiso 1 1 calc R U . . .
H34B H -0.137999 0.538971 0.346194 0.127 Uiso 1 1 calc R U . . .
H34C H -0.127909 0.632293 0.315491 0.127 Uiso 1 1 calc R U . . .
C35 C 0.6290(10) 0.5157(9) 0.3664(6) 0.045(3) Uani 1 1 d . . . . .
C36 C 0.7102(10) 0.3674(8) 0.3947(6) 0.043(3) Uani 1 1 d . . . . .
C37 C 0.5238(11) 0.3773(8) 0.4005(6) 0.041(3) Uani 1 1 d . . . . .
C38 C 0.3869(10) 0.4991(8) 0.2909(6) 0.039(3) Uani 1 1 d . . . . .
C39 C 0.4122(9) 0.6355(9) 0.3679(7) 0.042(3) Uani 1 1 d . . . . .
C40 C 0.2874(12) 0.6449(10) 0.2804(8) 0.058(4) Uani 1 1 d . . . . .


_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 Cl1 2.477(3) . ?
Re1 N1 2.214(9) . ?
Re1 N2 2.214(10) . ?
Re1 C35 1.916(15) . ?
Re1 C36 1.922(13) . ?
Re1 C37 1.933(14) . ?
Re2 Cl2 2.475(3) . ?
Re2 N3 2.227(9) . ?
Re2 N4 2.205(9) . ?
Re2 C38 1.915(13) . ?
Re2 C39 1.915(13) . ?
Re2 C40 1.915(16) . ?
O1 C35 1.144(16) . ?
O2 C36 1.128(16) . ?
O3 C37 1.124(16) . ?
O4 C38 1.137(16) . ?
O5 C39 1.140(16) . ?
O6 C40 1.162(18) . ?
N1 C1 1.339(16) . ?
N1 C5 1.337(15) . ?
N2 C6 1.357(15) . ?
N2 C10 1.345(16) . ?
N3 C18 1.358(15) . ?
N3 C22 1.360(15) . ?
N4 C23 1.357(15) . ?
N4 C27 1.350(16) . ?
C1 C2 1.410(17) . ?
C1 C18 1.477(17) . ?
C2 H2 0.9500 . ?
C2 C3 1.363(19) . ?
C3 H3 0.9500 . ?
C3 C4 1.36(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(18) . ?
C5 C6 1.478(19) . ?
C6 C7 1.383(18) . ?
C7 H7 0.9500 . ?
C7 C8 1.37(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.40(2) . ?
C9 C10 1.384(17) . ?
C9 C14 1.48(2) . ?
C10 C11 1.525(17) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.54(2) . ?
C12 H12 1.0000 . ?
C12 C13 1.561(18) . ?
C12 C15 1.49(2) . ?
C13 C14 1.57(2) . ?
C13 C16 1.54(2) . ?
C13 C17 1.51(2) . ?
C14 H14 1.0000 . ?
C14 C15 1.51(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.381(16) . ?
C19 H19 0.9500 . ?
C19 C20 1.362(18) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(18) . ?
C21 H21 0.9500 . ?
C21 C22 1.392(18) . ?
C22 C23 1.482(17) . ?
C23 C24 1.400(17) . ?
C24 H24 0.9500 . ?
C24 C25 1.359(19) . ?
C25 H25 0.9500 . ?
C25 C26 1.36(2) . ?
C26 C27 1.41(2) . ?
C26 C31 1.48(2) . ?
C27 C28 1.537(19) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.541(18) . ?
C29 H29 1.0000 . ?
C29 C30 1.55(2) . ?
C29 C32 1.52(2) . ?
C30 C31 1.57(3) . ?
C30 C33 1.55(2) . ?
C30 C34 1.55(2) . ?
C31 H31 1.0000 . ?
C31 C32 1.54(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

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
N1 Re1 Cl1 87.8(2) . . ?
N2 Re1 Cl1 81.8(3) . . ?
N2 Re1 N1 75.2(4) . . ?
C35 Re1 Cl1 176.1(4) . . ?
C35 Re1 N1 88.9(4) . . ?
C35 Re1 N2 95.3(5) . . ?
C35 Re1 C36 87.2(5) . . ?
C35 Re1 C37 89.1(6) . . ?
C36 Re1 Cl1 95.9(4) . . ?
C36 Re1 N1 174.3(5) . . ?
C36 Re1 N2 101.1(5) . . ?
C36 Re1 C37 83.2(5) . . ?
C37 Re1 Cl1 93.6(4) . . ?
C37 Re1 N1 100.9(4) . . ?
C37 Re1 N2 174.0(5) . . ?
N3 Re2 Cl2 85.5(3) . . ?
N4 Re2 Cl2 81.5(2) . . ?
N4 Re2 N3 75.4(3) . . ?
C38 Re2 Cl2 174.4(4) . . ?
C38 Re2 N3 94.1(4) . . ?
C38 Re2 N4 93.0(5) . . ?
C38 Re2 C39 88.6(6) . . ?
C38 Re2 C40 88.6(6) . . ?
C39 Re2 Cl2 97.0(4) . . ?
C39 Re2 N3 100.9(5) . . ?
C39 Re2 N4 176.0(5) . . ?
C40 Re2 Cl2 91.7(5) . . ?
C40 Re2 N3 177.1(5) . . ?
C40 Re2 N4 103.4(5) . . ?
C40 Re2 C39 80.3(6) . . ?
C1 N1 Re1 126.3(7) . . ?
C5 N1 Re1 114.3(8) . . ?
C5 N1 C1 118.5(10) . . ?
C6 N2 Re1 113.6(8) . . ?
C10 N2 Re1 127.7(8) . . ?
C10 N2 C6 118.6(11) . . ?
C18 N3 Re2 126.8(8) . . ?
C18 N3 C22 118.8(10) . . ?
C22 N3 Re2 114.1(7) . . ?
C23 N4 Re2 115.2(8) . . ?
C27 N4 Re2 127.9(9) . . ?
C27 N4 C23 116.9(11) . . ?
N1 C1 C2 121.4(11) . . ?
N1 C1 C18 119.3(10) . . ?
C2 C1 C18 118.6(11) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.4(12) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.8(12) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 119.9(12) . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 121.9(12) . . ?
N1 C5 C6 116.0(11) . . ?
C4 C5 C6 121.8(11) . . ?
N2 C6 C5 117.6(10) . . ?
N2 C6 C7 121.1(12) . . ?
C7 C6 C5 121.0(11) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.7(13) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.1(13) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 C14 125.2(13) . . ?
C10 C9 C8 116.7(12) . . ?
C10 C9 C14 118.1(13) . . ?
N2 C10 C9 123.7(12) . . ?
N2 C10 C11 120.4(11) . . ?
C9 C10 C11 115.6(12) . . ?
C10 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C10 C11 C12 111.2(11) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C11 C12 H12 115.3 . . ?
C11 C12 C13 109.9(11) . . ?
C13 C12 H12 115.3 . . ?
C15 C12 C11 109.2(12) . . ?
C15 C12 H12 115.3 . . ?
C15 C12 C13 88.9(12) . . ?
C12 C13 C14 82.6(11) . . ?
C16 C13 C12 109.9(12) . . ?
C16 C13 C14 112.3(14) . . ?
C17 C13 C12 120.3(13) . . ?
C17 C13 C14 120.2(12) . . ?
C17 C13 C16 109.3(13) . . ?
C9 C14 C13 109.8(12) . . ?
C9 C14 H14 115.8 . . ?
C9 C14 C15 108.2(13) . . ?
C13 C14 H14 115.8 . . ?
C15 C14 C13 88.0(12) . . ?
C15 C14 H14 115.8 . . ?
C12 C15 C14 86.9(11) . . ?
C12 C15 H15A 114.2 . . ?
C12 C15 H15B 114.2 . . ?
C14 C15 H15A 114.2 . . ?
C14 C15 H15B 114.2 . . ?
H15A C15 H15B 111.3 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 C1 120.6(10) . . ?
N3 C18 C19 121.3(11) . . ?
C19 C18 C1 117.7(11) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.3(12) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.5 . . ?
C19 C20 C21 119.0(12) . . ?
C21 C20 H20 120.5 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.7(12) . . ?
C22 C21 H21 120.2 . . ?
N3 C22 C21 120.8(11) . . ?
N3 C22 C23 117.0(10) . . ?
C21 C22 C23 122.2(11) . . ?
N4 C23 C22 116.8(10) . . ?
N4 C23 C24 122.0(11) . . ?
C24 C23 C22 120.9(11) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 C23 118.9(12) . . ?
C25 C24 H24 120.5 . . ?
C24 C25 H25 119.3 . . ?
C24 C25 C26 121.4(13) . . ?
C26 C25 H25 119.3 . . ?
C25 C26 C27 116.9(13) . . ?
C25 C26 C31 125.1(15) . . ?
C27 C26 C31 118.0(14) . . ?
N4 C27 C26 123.8(12) . . ?
N4 C27 C28 118.5(12) . . ?
C26 C27 C28 117.6(11) . . ?
C27 C28 H28A 109.8 . . ?
C27 C28 H28B 109.8 . . ?
C27 C28 C29 109.5(12) . . ?
H28A C28 H28B 108.2 . . ?
C29 C28 H28A 109.8 . . ?
C29 C28 H28B 109.8 . . ?
C28 C29 H29 115.3 . . ?
C28 C29 C30 110.8(10) . . ?
C30 C29 H29 115.3 . . ?
C32 C29 C28 110.1(13) . . ?
C32 C29 H29 115.3 . . ?
C32 C29 C30 86.9(13) . . ?
C29 C30 C31 85.7(12) . . ?
C33 C30 C29 112.0(12) . . ?
C33 C30 C31 112.1(16) . . ?
C33 C30 C34 105.2(13) . . ?
C34 C30 C29 118.6(15) . . ?
C34 C30 C31 122.6(14) . . ?
C26 C31 C30 107.6(13) . . ?
C26 C31 H31 116.8 . . ?
C26 C31 C32 108.9(12) . . ?
C30 C31 H31 116.8 . . ?
C32 C31 C30 85.5(14) . . ?
C32 C31 H31 116.8 . . ?
C29 C32 C31 88.1(12) . . ?
C29 C32 H32A 114.0 . . ?
C29 C32 H32B 114.0 . . ?
C31 C32 H32A 114.0 . . ?
C31 C32 H32B 114.0 . . ?
H32A C32 H32B 111.2 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O1 C35 Re1 178.9(13) . . ?
O2 C36 Re1 176.9(12) . . ?
O3 C37 Re1 176.8(12) . . ?
O4 C38 Re2 179.0(12) . . ?
O5 C39 Re2 176.7(13) . . ?
O6 C40 Re2 173.9(15) . . ?

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
Re1 N1 C1 C2 -165.6(8) . . . . ?
Re1 N1 C1 C18 24.3(14) . . . . ?
Re1 N1 C5 C4 166.6(9) . . . . ?
Re1 N1 C5 C6 -18.7(13) . . . . ?
Re1 N2 C6 C5 5.8(13) . . . . ?
Re1 N2 C6 C7 179.6(12) . . . . ?
Re1 N2 C10 C9 -176.9(9) . . . . ?
Re1 N2 C10 C11 -3.8(16) . . . . ?
Re2 N3 C18 C1 12.3(15) . . . . ?
Re2 N3 C18 C19 -174.4(9) . . . . ?
Re2 N3 C22 C21 172.1(10) . . . . ?
Re2 N3 C22 C23 -10.6(13) . . . . ?
Re2 N4 C23 C22 7.2(13) . . . . ?
Re2 N4 C23 C24 -179.0(10) . . . . ?
Re2 N4 C27 C26 180.0(9) . . . . ?
Re2 N4 C27 C28 -2.2(16) . . . . ?
N1 C1 C2 C3 -0.4(19) . . . . ?
N1 C1 C18 N3 -122.3(12) . . . . ?
N1 C1 C18 C19 64.2(15) . . . . ?
N1 C5 C6 N2 8.7(16) . . . . ?
N1 C5 C6 C7 -165.1(13) . . . . ?
N2 C6 C7 C8 -1(2) . . . . ?
N2 C10 C11 C12 -176.7(11) . . . . ?
N3 C18 C19 C20 1.4(19) . . . . ?
N3 C22 C23 N4 2.4(16) . . . . ?
N3 C22 C23 C24 -171.5(12) . . . . ?
N4 C23 C24 C25 -1(2) . . . . ?
N4 C27 C28 C29 -178.8(10) . . . . ?
C1 N1 C5 C4 -3.2(17) . . . . ?
C1 N1 C5 C6 171.5(10) . . . . ?
C1 C2 C3 C4 -2(2) . . . . ?
C1 C18 C19 C20 174.9(12) . . . . ?
C2 C1 C18 N3 67.2(15) . . . . ?
C2 C1 C18 C19 -106.3(13) . . . . ?
C2 C3 C4 C5 2(2) . . . . ?
C3 C4 C5 N1 1(2) . . . . ?
C3 C4 C5 C6 -173.5(12) . . . . ?
C4 C5 C6 N2 -176.6(11) . . . . ?
C4 C5 C6 C7 10(2) . . . . ?
C5 N1 C1 C2 3.0(16) . . . . ?
C5 N1 C1 C18 -167.2(10) . . . . ?
C5 C6 C7 C8 172.7(15) . . . . ?
C6 N2 C10 C9 1.2(18) . . . . ?
C6 N2 C10 C11 174.2(11) . . . . ?
C6 C7 C8 C9 -2(3) . . . . ?
C7 C8 C9 C10 4(2) . . . . ?
C7 C8 C9 C14 -176.0(17) . . . . ?
C8 C9 C10 N2 -4(2) . . . . ?
C8 C9 C10 C11 -177.2(13) . . . . ?
C8 C9 C14 C13 130.4(16) . . . . ?
C8 C9 C14 C15 -135.1(16) . . . . ?
C9 C10 C11 C12 -3.2(16) . . . . ?
C9 C14 C15 C12 -82.4(13) . . . . ?
C10 N2 C6 C5 -172.5(11) . . . . ?
C10 N2 C6 C7 1.3(19) . . . . ?
C10 C9 C14 C13 -49.6(17) . . . . ?
C10 C9 C14 C15 44.9(18) . . . . ?
C10 C11 C12 C13 51.0(16) . . . . ?
C10 C11 C12 C15 -45.0(15) . . . . ?
C11 C12 C13 C14 -82.9(13) . . . . ?
C11 C12 C13 C16 166.0(13) . . . . ?
C11 C12 C13 C17 37.8(18) . . . . ?
C11 C12 C15 C14 82.8(12) . . . . ?
C12 C13 C14 C9 81.8(13) . . . . ?
C12 C13 C14 C15 -26.7(10) . . . . ?
C13 C12 C15 C14 -28.0(11) . . . . ?
C13 C14 C15 C12 27.9(11) . . . . ?
C14 C9 C10 N2 176.2(12) . . . . ?
C14 C9 C10 C11 2.8(18) . . . . ?
C15 C12 C13 C14 27.1(11) . . . . ?
C15 C12 C13 C16 -84.0(15) . . . . ?
C15 C12 C13 C17 147.8(14) . . . . ?
C16 C13 C14 C9 -169.6(13) . . . . ?
C16 C13 C14 C15 81.8(14) . . . . ?
C17 C13 C14 C9 -39.0(19) . . . . ?
C17 C13 C14 C15 -147.6(14) . . . . ?
C18 N3 C22 C21 -2.8(17) . . . . ?
C18 N3 C22 C23 174.5(10) . . . . ?
C18 C1 C2 C3 169.8(12) . . . . ?
C18 C19 C20 C21 0(2) . . . . ?
C19 C20 C21 C22 -3(2) . . . . ?
C20 C21 C22 N3 5(2) . . . . ?
C20 C21 C22 C23 -172.5(13) . . . . ?
C21 C22 C23 N4 179.6(12) . . . . ?
C21 C22 C23 C24 5.8(19) . . . . ?
C22 N3 C18 C1 -173.5(11) . . . . ?
C22 N3 C18 C19 -0.3(16) . . . . ?
C22 C23 C24 C25 172.8(13) . . . . ?
C23 N4 C27 C26 -0.8(17) . . . . ?
C23 N4 C27 C28 177.0(11) . . . . ?
C23 C24 C25 C26 -1(2) . . . . ?
C24 C25 C26 C27 2(2) . . . . ?
C24 C25 C26 C31 -179.2(15) . . . . ?
C25 C26 C27 N4 -1(2) . . . . ?
C25 C26 C27 C28 -178.8(13) . . . . ?
C25 C26 C31 C30 132.7(16) . . . . ?
C25 C26 C31 C32 -136.0(16) . . . . ?
C26 C27 C28 C29 -0.8(17) . . . . ?
C26 C31 C32 C29 -79.4(16) . . . . ?
C27 N4 C23 C22 -172.1(11) . . . . ?
C27 N4 C23 C24 1.7(17) . . . . ?
C27 C26 C31 C30 -48.5(17) . . . . ?
C27 C26 C31 C32 43(2) . . . . ?
C27 C28 C29 C30 47.3(17) . . . . ?
C27 C28 C29 C32 -47.1(14) . . . . ?
C28 C29 C30 C31 -83.0(14) . . . . ?
C28 C29 C30 C33 165.0(16) . . . . ?
C28 C29 C30 C34 42(2) . . . . ?
C28 C29 C32 C31 83.1(13) . . . . ?
C29 C30 C31 C26 81.4(12) . . . . ?
C29 C30 C31 C32 -27.0(10) . . . . ?
C30 C29 C32 C31 -27.9(11) . . . . ?
C30 C31 C32 C29 27.6(11) . . . . ?
C31 C26 C27 N4 -179.9(13) . . . . ?
C31 C26 C27 C28 2.2(19) . . . . ?
C32 C29 C30 C31 27.4(10) . . . . ?
C32 C29 C30 C33 -84.7(17) . . . . ?
C32 C29 C30 C34 152.5(15) . . . . ?
C33 C30 C31 C26 -166.6(13) . . . . ?
C33 C30 C31 C32 85.0(14) . . . . ?
C34 C30 C31 C26 -40(2) . . . . ?
C34 C30 C31 C32 -148.5(16) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.014 0.189 0.819 212.0 39.8 '1 CH2Cl2'
2 -0.614 0.311 0.181 212.0 33.7 '1 CH2Cl2'
3 -0.757 0.689 0.681 212.0 35.5 '1 CH2Cl2'
4 -0.751 0.811 0.319 212.0 33.1 '1 CH2Cl2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 'on loop with oil'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.95(2)
2 0.05(2)

####################################################################### 
# 
# 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_ate515-d2-pe
_database_code_depnum_ccdc_archive 'CCDC 2310578'
loop_
_audit_author_name
_audit_author_address
'Aurelien Crochet'
;University of Fribourg, Chemistry Department
Switzerland
;
_audit_update_record             
;
2024-06-27 deposited with the CCDC.	2024-07-18 downloaded from the CCDC.
;
_refine_special_details          ?
_audit_creation_date             2023-04-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H34 Cl2 N4 O6 Re2, 1[C6H14]'
_chemical_formula_sum            'C40 H34 Cl2 N4 O6 Re2'
_chemical_formula_weight         1110.01
_chemical_absolute_configuration syn
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0013 0.0009 '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'
Cl Cl 0.1009 0.0992 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0058 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -0.3749 4.9189 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.62135(21)
_cell_length_b                   16.6058(5)
_cell_length_c                   14.2479(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.679(2)
_cell_angle_gamma                90.00
_cell_volume                     2220.87(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    50685
_cell_measurement_temperature    250
_cell_measurement_theta_max      26.31
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.644
_shelx_estimated_absorpt_T_min   0.351
_exptl_absorpt_coefficient_mu    3.012
_exptl_absorpt_correction_T_max  0.6099
_exptl_absorpt_correction_T_min  0.2568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            45516
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.802
_diffrn_reflns_theta_full        19.664
_diffrn_reflns_theta_max         26.657
_diffrn_reflns_theta_min         2.255
_diffrn_ambient_temperature      250
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.56083
_diffrn_source                   'Axo Ag'
_reflns_Friedel_coverage         0.762
_reflns_Friedel_fraction_full    0.937
_reflns_Friedel_fraction_max     0.713
_reflns_number_gt                12775
_reflns_number_total             15275
_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.37.0.0 (STOE, 2021)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)'
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details 
;
 Flack x determined using 5094 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.017(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         15275
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0319
_refine_ls_restrained_S_all      0.957
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0364P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0692
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C14(H14), C12(H12), C31(H31), C29(H29)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C28(H28A,H28B), C15(H15A,H15B), C32(H32A,H32B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C19(H19), C4(H4), C21(H21), C7(H7), C25(H25), C8(H8), C20(H20),
 C24(H24), C3(H3)
2.d Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 -0.48785(2) -0.27789(2) -0.36605(2) 0.03087(5) Uani 1 1 d . . . . .
Re1 Re -0.35812(2) -0.54473(2) -0.18914(2) 0.03846(6) Uani 1 1 d . . . . .
Cl2 Cl -0.33993(17) -0.15615(10) -0.32519(13) 0.0472(3) Uani 1 1 d . . . . .
Cl1 Cl -0.2657(2) -0.55209(15) -0.01381(14) 0.0671(5) Uani 1 1 d . . . . .
N3 N -0.4479(5) -0.2935(3) -0.2083(3) 0.0330(10) Uani 1 1 d . . . . .
N1 N -0.1997(5) -0.4495(3) -0.1894(4) 0.0325(10) Uani 1 1 d . . . . .
N4 N -0.6592(5) -0.2064(3) -0.3219(3) 0.0327(9) Uani 1 1 d . . . . .
N2 N -0.1574(4) -0.6119(3) -0.1888(4) 0.0364(10) Uani 1 1 d . . . . .
O4 O -0.2661(5) -0.3933(3) -0.4159(4) 0.0531(12) Uani 1 1 d . . . . .
O2 O -0.4495(5) -0.5460(4) -0.4078(4) 0.0643(13) Uani 1 1 d . . . . .
O3 O -0.6242(5) -0.4474(3) -0.1862(5) 0.0608(15) Uani 1 1 d . . . . .
C1 C -0.2208(5) -0.3681(3) -0.1895(4) 0.0335(11) Uani 1 1 d . . . . .
O00D O -0.5212(6) -0.2410(4) -0.5803(4) 0.0594(13) Uani 1 1 d . . . . .
O5 O -0.7092(6) -0.4119(3) -0.4154(5) 0.0685(16) Uani 1 1 d . . . . .
C40 C -0.5145(6) -0.2535(4) -0.4998(5) 0.0407(13) Uani 1 1 d . . . . .
C37 C -0.5213(7) -0.4808(4) -0.1847(6) 0.0488(17) Uani 1 1 d . . . . .
C18 C -0.3444(5) -0.3386(4) -0.1506(4) 0.0365(11) Uani 1 1 d . . . . .
C2 C -0.1240(6) -0.3138(4) -0.2125(5) 0.0467(15) Uani 1 1 d . . . . .
H2 H -0.141606 -0.258152 -0.211915 0.056 Uiso 1 1 calc R U . . .
C6 C -0.0473(5) -0.5627(3) -0.1999(4) 0.0341(11) Uani 1 1 d . . . . .
C19 C -0.3363(7) -0.3485(5) -0.0540(5) 0.0521(16) Uani 1 1 d . . . . .
H19 H -0.263168 -0.380247 -0.017351 0.063 Uiso 1 1 calc R U . . .
C36 C -0.4149(5) -0.5454(5) -0.3269(5) 0.0449(14) Uani 1 1 d . . . . .
C5 C -0.0747(5) -0.4761(4) -0.2097(5) 0.0363(12) Uani 1 1 d . . . . .
C38 C -0.3432(6) -0.3485(4) -0.3921(5) 0.0380(13) Uani 1 1 d . . . . .
C10 C -0.1339(6) -0.6899(4) -0.1754(4) 0.0380(12) Uani 1 1 d . . . . .
C35 C -0.4859(6) -0.6314(5) -0.1890(8) 0.066(3) Uani 1 1 d . . . . .
C23 C -0.6558(6) -0.2094(4) -0.2265(4) 0.0347(11) Uani 1 1 d . . . . .
C11 C -0.2535(6) -0.7458(4) -0.1630(5) 0.0444(14) Uani 1 1 d . . . . .
H11A H -0.330035 -0.744309 -0.221070 0.053 Uiso 1 1 calc R U . . .
H11B H -0.292655 -0.727526 -0.108712 0.053 Uiso 1 1 calc R U . . .
C39 C -0.6211(6) -0.3634(4) -0.3947(5) 0.0440(14) Uani 1 1 d . . . . .
C4 C 0.0251(6) -0.4241(4) -0.2338(6) 0.0474(15) Uani 1 1 d . . . . .
H4 H 0.109475 -0.443947 -0.248209 0.057 Uiso 1 1 calc R U . . .
C9 C 0.0009(6) -0.7242(4) -0.1704(5) 0.0420(14) Uani 1 1 d . . . . .
C22 C -0.5432(6) -0.2563(4) -0.1648(4) 0.0376(12) Uani 1 1 d . . . . .
C21 C -0.5374(8) -0.2670(6) -0.0673(5) 0.064(2) Uani 1 1 d . . . . .
H21 H -0.606007 -0.242282 -0.039026 0.076 Uiso 1 1 calc R U . . .
C7 C 0.0862(6) -0.5944(4) -0.1974(6) 0.0482(15) Uani 1 1 d . . . . .
H7 H 0.161210 -0.560395 -0.204742 0.058 Uiso 1 1 calc R U . . .
C14 C 0.0173(7) -0.8135(5) -0.1500(6) 0.0522(16) Uani 1 1 d . . . . .
H14 H 0.113695 -0.836461 -0.144289 0.063 Uiso 1 1 calc R U . . .
C25 C -0.8710(7) -0.1315(4) -0.2487(5) 0.0468(15) Uani 1 1 d . . . . .
H25 H -0.943009 -0.107016 -0.223473 0.056 Uiso 1 1 calc R U . . .
C8 C 0.1092(6) -0.6755(5) -0.1843(6) 0.0520(17) Uani 1 1 d . . . . .
H8 H 0.199053 -0.697580 -0.184785 0.062 Uiso 1 1 calc R U . . .
C28 C -0.7771(6) -0.1653(4) -0.4871(5) 0.0435(13) Uani 1 1 d . . . . .
H28A H -0.779569 -0.220666 -0.511295 0.052 Uiso 1 1 calc R U . . .
H28B H -0.692216 -0.138969 -0.500321 0.052 Uiso 1 1 calc R U . . .
C27 C -0.7673(6) -0.1668(3) -0.3811(4) 0.0335(11) Uani 1 1 d . . . . .
O1 O -0.5702(6) -0.6820(4) -0.1917(7) 0.101(3) Uani 1 1 d . . . . .
C26 C -0.8762(6) -0.1282(3) -0.3459(5) 0.0390(12) Uani 1 1 d . . . . .
C12 C -0.1979(7) -0.8337(4) -0.1444(6) 0.0492(16) Uani 1 1 d . . . . .
H12 H -0.268643 -0.873796 -0.133156 0.059 Uiso 1 1 calc R U . . .
C15 C -0.0564(7) -0.8299(5) -0.0661(6) 0.0562(18) Uani 1 1 d . . . . .
H15A H -0.051289 -0.785054 -0.020715 0.067 Uiso 1 1 calc R U . . .
H15B H -0.029075 -0.880920 -0.032481 0.067 Uiso 1 1 calc R U . . .
C13 C -0.1076(8) -0.8589(4) -0.2160(6) 0.0552(18) Uani 1 1 d . . . . .
C20 C -0.4317(8) -0.3134(6) -0.0116(5) 0.068(2) Uani 1 1 d . . . . .
H20 H -0.426829 -0.320219 0.054500 0.082 Uiso 1 1 calc R U . . .
C24 C -0.7590(7) -0.1709(4) -0.1879(5) 0.0462(14) Uani 1 1 d . . . . .
H24 H -0.753003 -0.171517 -0.121189 0.055 Uiso 1 1 calc R U . . .
C3 C -0.0029(6) -0.3422(4) -0.2359(6) 0.0509(17) Uani 1 1 d . . . . .
H3 H 0.061889 -0.305929 -0.253629 0.061 Uiso 1 1 calc R U . . .
C31 C -0.9929(7) -0.0897(4) -0.4195(5) 0.0452(14) Uani 1 1 d . . . . .
H31 H -1.068393 -0.062274 -0.394157 0.054 Uiso 1 1 calc R U . . .
C32 C -0.9204(8) -0.0387(5) -0.4870(7) 0.0633(19) Uani 1 1 d . . . . .
H32A H -0.828583 -0.015183 -0.455480 0.076 Uiso 1 1 calc R U . . .
H32B H -0.982832 0.001196 -0.525859 0.076 Uiso 1 1 calc R U . . .
C30 C -1.0447(6) -0.1478(4) -0.5048(5) 0.0456(14) Uani 1 1 d . . . . .
C33 C -1.0617(8) -0.2359(5) -0.4847(6) 0.0579(18) Uani 1 1 d . . . . .
H33A H -0.972193 -0.257034 -0.447957 0.087 Uiso 1 1 calc R U . . .
H33B H -1.088886 -0.264916 -0.545034 0.087 Uiso 1 1 calc R U . . .
H33C H -1.134963 -0.242470 -0.448162 0.087 Uiso 1 1 calc R U . . .
C34 C -1.1827(7) -0.1149(6) -0.5691(7) 0.068(2) Uani 1 1 d . . . . .
H34A H -1.257736 -0.114652 -0.533423 0.102 Uiso 1 1 calc R U . . .
H34B H -1.210682 -0.148782 -0.625527 0.102 Uiso 1 1 calc R U . . .
H34C H -1.166722 -0.060374 -0.588944 0.102 Uiso 1 1 calc R U . . .
C16 C -0.1543(9) -0.8337(6) -0.3228(6) 0.064(2) Uani 1 1 d . . . . .
H16A H -0.212179 -0.785402 -0.327658 0.096 Uiso 1 1 calc R U . . .
H16B H -0.209327 -0.876750 -0.359196 0.096 Uiso 1 1 calc R U . . .
H16C H -0.070635 -0.823056 -0.348369 0.096 Uiso 1 1 calc R U . . .
C29 C -0.9092(6) -0.1207(5) -0.5395(6) 0.0506(17) Uani 1 1 d . . . . .
H29 H -0.920765 -0.116977 -0.610163 0.061 Uiso 1 1 calc R U . . .
C17 C -0.0792(11) -0.9503(5) -0.2116(9) 0.082(3) Uani 1 1 d . . . . .
H17A H -0.014988 -0.963790 -0.253009 0.123 Uiso 1 1 calc R U . . .
H17B H -0.168407 -0.978921 -0.232939 0.123 Uiso 1 1 calc R U . . .
H17C H -0.036329 -0.965668 -0.145912 0.123 Uiso 1 1 calc R U . . .


_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 Cl2 2.4674(15) . ?
Re2 N3 2.211(4) . ?
Re2 N4 2.231(5) . ?
Re2 C40 1.910(7) . ?
Re2 C38 1.917(6) . ?
Re2 C39 1.897(6) . ?
Re1 Cl1 2.464(2) . ?
Re1 N1 2.198(5) . ?
Re1 N2 2.229(5) . ?
Re1 C37 1.908(7) . ?
Re1 C36 1.918(7) . ?
Re1 C35 1.892(7) . ?
N3 C18 1.366(7) . ?
N3 C22 1.362(7) . ?
N1 C1 1.366(7) . ?
N1 C5 1.370(7) . ?
N4 C23 1.353(7) . ?
N4 C27 1.357(7) . ?
N2 C6 1.374(7) . ?
N2 C10 1.321(8) . ?
O4 C38 1.153(7) . ?
O2 C36 1.128(8) . ?
O3 C37 1.131(8) . ?
C1 C18 1.500(7) . ?
C1 C2 1.386(8) . ?
O00D C40 1.154(8) . ?
O5 C39 1.158(8) . ?
C18 C19 1.371(9) . ?
C2 H2 0.9400 . ?
C2 C3 1.365(9) . ?
C6 C5 1.463(8) . ?
C6 C7 1.381(7) . ?
C19 H19 0.9400 . ?
C19 C20 1.339(11) . ?
C5 C4 1.390(8) . ?
C10 C11 1.519(8) . ?
C10 C9 1.404(8) . ?
C35 O1 1.164(9) . ?
C23 C22 1.461(8) . ?
C23 C24 1.392(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 C12 1.557(9) . ?
C4 H4 0.9400 . ?
C4 C3 1.386(10) . ?
C9 C14 1.512(10) . ?
C9 C8 1.367(9) . ?
C22 C21 1.389(9) . ?
C21 H21 0.9400 . ?
C21 C20 1.380(11) . ?
C7 H7 0.9400 . ?
C7 C8 1.372(10) . ?
C14 H14 0.9900 . ?
C14 C15 1.542(11) . ?
C14 C13 1.549(11) . ?
C25 H25 0.9400 . ?
C25 C26 1.376(9) . ?
C25 C24 1.389(9) . ?
C8 H8 0.9400 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 C27 1.493(9) . ?
C28 C29 1.518(8) . ?
C27 C26 1.411(8) . ?
C26 C31 1.501(9) . ?
C12 H12 0.9900 . ?
C12 C15 1.561(10) . ?
C12 C13 1.536(11) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C13 C16 1.546(12) . ?
C13 C17 1.540(10) . ?
C20 H20 0.9400 . ?
C24 H24 0.9400 . ?
C3 H3 0.9400 . ?
C31 H31 0.9900 . ?
C31 C32 1.557(10) . ?
C31 C30 1.546(10) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 C29 1.570(12) . ?
C30 C33 1.507(10) . ?
C30 C34 1.539(9) . ?
C30 C29 1.558(9) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C29 H29 0.9900 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?

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
N3 Re2 Cl2 83.88(12) . . ?
N3 Re2 N4 75.52(17) . . ?
N4 Re2 Cl2 85.48(12) . . ?
C40 Re2 Cl2 90.32(19) . . ?
C40 Re2 N3 174.1(2) . . ?
C40 Re2 N4 102.9(2) . . ?
C40 Re2 C38 83.2(3) . . ?
C38 Re2 Cl2 98.10(18) . . ?
C38 Re2 N3 98.8(2) . . ?
C38 Re2 N4 173.0(2) . . ?
C39 Re2 Cl2 172.7(2) . . ?
C39 Re2 N3 95.1(3) . . ?
C39 Re2 N4 87.3(2) . . ?
C39 Re2 C40 90.5(3) . . ?
C39 Re2 C38 89.2(3) . . ?
N1 Re1 Cl1 86.65(14) . . ?
N1 Re1 N2 76.07(19) . . ?
N2 Re1 Cl1 81.58(14) . . ?
C37 Re1 Cl1 96.3(3) . . ?
C37 Re1 N1 100.1(2) . . ?
C37 Re1 N2 175.7(3) . . ?
C37 Re1 C36 89.2(3) . . ?
C36 Re1 Cl1 174.5(2) . . ?
C36 Re1 N1 92.6(2) . . ?
C36 Re1 N2 92.9(2) . . ?
C35 Re1 Cl1 92.9(3) . . ?
C35 Re1 N1 176.6(3) . . ?
C35 Re1 N2 100.5(2) . . ?
C35 Re1 C37 83.3(3) . . ?
C35 Re1 C36 87.6(4) . . ?
C18 N3 Re2 128.1(4) . . ?
C22 N3 Re2 115.1(4) . . ?
C22 N3 C18 116.7(5) . . ?
C1 N1 Re1 127.5(3) . . ?
C1 N1 C5 117.2(5) . . ?
C5 N1 Re1 114.1(4) . . ?
C23 N4 Re2 114.1(4) . . ?
C23 N4 C27 119.2(5) . . ?
C27 N4 Re2 126.6(4) . . ?
C6 N2 Re1 113.1(4) . . ?
C10 N2 Re1 127.7(4) . . ?
C10 N2 C6 119.1(5) . . ?
N1 C1 C18 116.9(5) . . ?
N1 C1 C2 122.4(5) . . ?
C2 C1 C18 120.2(5) . . ?
O00D C40 Re2 175.2(6) . . ?
O3 C37 Re1 174.6(7) . . ?
N3 C18 C1 119.3(5) . . ?
N3 C18 C19 122.9(5) . . ?
C19 C18 C1 117.1(5) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.2(6) . . ?
C3 C2 H2 120.4 . . ?
N2 C6 C5 117.9(4) . . ?
N2 C6 C7 120.5(5) . . ?
C7 C6 C5 121.6(5) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.4(7) . . ?
C20 C19 H19 119.8 . . ?
O2 C36 Re1 179.4(6) . . ?
N1 C5 C6 116.5(5) . . ?
N1 C5 C4 122.5(6) . . ?
C4 C5 C6 121.0(5) . . ?
O4 C38 Re2 173.1(6) . . ?
N2 C10 C11 120.4(5) . . ?
N2 C10 C9 122.2(6) . . ?
C9 C10 C11 117.4(6) . . ?
O1 C35 Re1 176.3(7) . . ?
N4 C23 C22 118.4(5) . . ?
N4 C23 C24 121.2(5) . . ?
C24 C23 C22 120.4(5) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 C12 110.6(5) . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
O5 C39 Re2 175.3(6) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 C5 118.3(6) . . ?
C3 C4 H4 120.8 . . ?
C10 C9 C14 117.6(6) . . ?
C8 C9 C10 118.5(6) . . ?
C8 C9 C14 123.8(6) . . ?
N3 C22 C23 116.9(5) . . ?
N3 C22 C21 120.9(6) . . ?
C21 C22 C23 122.1(6) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 C22 120.6(6) . . ?
C20 C21 H21 119.7 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 119.9(6) . . ?
C8 C7 H7 120.0 . . ?
C9 C14 H14 116.7 . . ?
C9 C14 C15 106.1(6) . . ?
C9 C14 C13 109.0(6) . . ?
C15 C14 H14 116.7 . . ?
C15 C14 C13 87.6(6) . . ?
C13 C14 H14 116.7 . . ?
C26 C25 H25 120.1 . . ?
C26 C25 C24 119.9(5) . . ?
C24 C25 H25 120.1 . . ?
C9 C8 C7 119.7(5) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
H28A C28 H28B 108.0 . . ?
C27 C28 H28A 109.3 . . ?
C27 C28 H28B 109.3 . . ?
C27 C28 C29 111.4(5) . . ?
C29 C28 H28A 109.3 . . ?
C29 C28 H28B 109.3 . . ?
N4 C27 C28 120.4(5) . . ?
N4 C27 C26 121.8(5) . . ?
C26 C27 C28 117.7(5) . . ?
C25 C26 C27 118.3(6) . . ?
C25 C26 C31 125.2(5) . . ?
C27 C26 C31 116.5(5) . . ?
C11 C12 H12 115.7 . . ?
C11 C12 C15 107.2(6) . . ?
C15 C12 H12 115.7 . . ?
C13 C12 C11 111.5(6) . . ?
C13 C12 H12 115.7 . . ?
C13 C12 C15 87.4(5) . . ?
C14 C15 C12 85.9(5) . . ?
C14 C15 H15A 114.3 . . ?
C14 C15 H15B 114.3 . . ?
C12 C15 H15A 114.3 . . ?
C12 C15 H15B 114.3 . . ?
H15A C15 H15B 111.5 . . ?
C12 C13 C14 86.6(6) . . ?
C12 C13 C16 119.7(6) . . ?
C12 C13 C17 111.2(7) . . ?
C16 C13 C14 119.0(7) . . ?
C17 C13 C14 110.4(7) . . ?
C17 C13 C16 108.6(7) . . ?
C19 C20 C21 118.4(7) . . ?
C19 C20 H20 120.8 . . ?
C21 C20 H20 120.8 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.6(6) . . ?
C25 C24 H24 120.2 . . ?
C2 C3 C4 120.4(6) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C26 C31 H31 116.0 . . ?
C26 C31 C32 107.2(5) . . ?
C26 C31 C30 110.3(5) . . ?
C32 C31 H31 116.0 . . ?
C30 C31 H31 116.0 . . ?
C30 C31 C32 87.9(6) . . ?
C31 C32 H32A 114.5 . . ?
C31 C32 H32B 114.5 . . ?
C31 C32 C29 84.8(5) . . ?
H32A C32 H32B 111.6 . . ?
C29 C32 H32A 114.5 . . ?
C29 C32 H32B 114.5 . . ?
C31 C30 C29 85.6(5) . . ?
C33 C30 C31 119.0(6) . . ?
C33 C30 C34 110.0(6) . . ?
C33 C30 C29 118.2(6) . . ?
C34 C30 C31 109.5(6) . . ?
C34 C30 C29 112.4(6) . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C28 C29 C32 109.0(6) . . ?
C28 C29 C30 111.9(5) . . ?
C28 C29 H29 115.2 . . ?
C32 C29 H29 115.2 . . ?
C30 C29 C32 87.1(5) . . ?
C30 C29 H29 115.2 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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
Re2 N3 C18 C1 15.0(7) . . . . ?
Re2 N3 C18 C19 -175.0(5) . . . . ?
Re2 N3 C22 C23 -1.8(6) . . . . ?
Re2 N3 C22 C21 174.5(6) . . . . ?
Re2 N4 C23 C22 0.9(7) . . . . ?
Re2 N4 C23 C24 -177.2(5) . . . . ?
Re2 N4 C27 C28 -2.6(7) . . . . ?
Re2 N4 C27 C26 175.2(4) . . . . ?
Re1 N1 C1 C18 23.7(7) . . . . ?
Re1 N1 C1 C2 -164.3(5) . . . . ?
Re1 N1 C5 C6 -17.5(7) . . . . ?
Re1 N1 C5 C4 165.6(5) . . . . ?
Re1 N2 C6 C5 0.2(7) . . . . ?
Re1 N2 C6 C7 177.4(5) . . . . ?
Re1 N2 C10 C11 3.4(9) . . . . ?
Re1 N2 C10 C9 -175.6(5) . . . . ?
N3 C18 C19 C20 -0.1(11) . . . . ?
N3 C22 C21 C20 2.1(13) . . . . ?
N1 C1 C18 N3 -121.8(6) . . . . ?
N1 C1 C18 C19 67.6(7) . . . . ?
N1 C1 C2 C3 0.0(10) . . . . ?
N1 C5 C4 C3 0.9(10) . . . . ?
N4 C23 C22 N3 0.6(8) . . . . ?
N4 C23 C22 C21 -175.7(7) . . . . ?
N4 C23 C24 C25 2.8(10) . . . . ?
N4 C27 C26 C25 0.1(9) . . . . ?
N4 C27 C26 C31 -177.4(5) . . . . ?
N2 C6 C5 N1 11.6(8) . . . . ?
N2 C6 C5 C4 -171.4(6) . . . . ?
N2 C6 C7 C8 0.3(10) . . . . ?
N2 C10 C11 C12 -177.9(6) . . . . ?
N2 C10 C9 C14 177.1(6) . . . . ?
N2 C10 C9 C8 -2.9(11) . . . . ?
C1 N1 C5 C6 174.1(5) . . . . ?
C1 N1 C5 C4 -2.9(9) . . . . ?
C1 C18 C19 C20 170.1(7) . . . . ?
C1 C2 C3 C4 -2.1(11) . . . . ?
C18 N3 C22 C23 -178.7(5) . . . . ?
C18 N3 C22 C21 -2.4(9) . . . . ?
C18 C1 C2 C3 171.7(6) . . . . ?
C18 C19 C20 C21 -0.3(14) . . . . ?
C2 C1 C18 N3 66.1(7) . . . . ?
C2 C1 C18 C19 -104.5(7) . . . . ?
C6 N2 C10 C11 -180.0(6) . . . . ?
C6 N2 C10 C9 1.0(9) . . . . ?
C6 C5 C4 C3 -175.9(6) . . . . ?
C6 C7 C8 C9 -2.2(11) . . . . ?
C5 N1 C1 C18 -169.5(5) . . . . ?
C5 N1 C1 C2 2.4(8) . . . . ?
C5 C6 C7 C8 177.4(7) . . . . ?
C5 C4 C3 C2 1.6(11) . . . . ?
C10 N2 C6 C5 -176.9(6) . . . . ?
C10 N2 C6 C7 0.3(9) . . . . ?
C10 C11 C12 C15 46.9(8) . . . . ?
C10 C11 C12 C13 -47.1(8) . . . . ?
C10 C9 C14 C15 -45.8(9) . . . . ?
C10 C9 C14 C13 47.3(9) . . . . ?
C10 C9 C8 C7 3.4(11) . . . . ?
C23 N4 C27 C28 -177.5(5) . . . . ?
C23 N4 C27 C26 0.3(8) . . . . ?
C23 C22 C21 C20 178.2(8) . . . . ?
C11 C10 C9 C14 -2.0(10) . . . . ?
C11 C10 C9 C8 178.0(7) . . . . ?
C11 C12 C15 C14 -85.4(6) . . . . ?
C11 C12 C13 C14 81.3(6) . . . . ?
C11 C12 C13 C16 -40.3(9) . . . . ?
C11 C12 C13 C17 -168.1(7) . . . . ?
C9 C10 C11 C12 1.2(9) . . . . ?
C9 C14 C15 C12 83.1(6) . . . . ?
C9 C14 C13 C12 -79.6(6) . . . . ?
C9 C14 C13 C16 42.6(9) . . . . ?
C9 C14 C13 C17 169.0(7) . . . . ?
C22 N3 C18 C1 -168.6(5) . . . . ?
C22 N3 C18 C19 1.5(8) . . . . ?
C22 C23 C24 C25 -175.4(6) . . . . ?
C22 C21 C20 C19 -0.7(15) . . . . ?
C7 C6 C5 N1 -165.5(6) . . . . ?
C7 C6 C5 C4 11.4(10) . . . . ?
C14 C9 C8 C7 -176.6(7) . . . . ?
C25 C26 C31 C32 134.8(7) . . . . ?
C25 C26 C31 C30 -131.0(7) . . . . ?
C8 C9 C14 C15 134.2(8) . . . . ?
C8 C9 C14 C13 -132.7(7) . . . . ?
C28 C27 C26 C25 177.9(6) . . . . ?
C28 C27 C26 C31 0.5(8) . . . . ?
C27 N4 C23 C22 176.5(5) . . . . ?
C27 N4 C23 C24 -1.7(8) . . . . ?
C27 C28 C29 C32 47.7(7) . . . . ?
C27 C28 C29 C30 -46.9(8) . . . . ?
C27 C26 C31 C32 -48.0(8) . . . . ?
C27 C26 C31 C30 46.3(7) . . . . ?
C26 C25 C24 C23 -2.4(10) . . . . ?
C26 C31 C32 C29 82.2(6) . . . . ?
C26 C31 C30 C33 41.0(8) . . . . ?
C26 C31 C30 C34 168.8(6) . . . . ?
C26 C31 C30 C29 -79.0(6) . . . . ?
C15 C14 C13 C12 26.5(5) . . . . ?
C15 C14 C13 C16 148.7(7) . . . . ?
C15 C14 C13 C17 -84.8(7) . . . . ?
C15 C12 C13 C14 -26.2(5) . . . . ?
C15 C12 C13 C16 -147.8(7) . . . . ?
C15 C12 C13 C17 84.3(7) . . . . ?
C13 C14 C15 C12 -26.1(5) . . . . ?
C13 C12 C15 C14 26.3(5) . . . . ?
C24 C23 C22 N3 178.8(5) . . . . ?
C24 C23 C22 C21 2.5(10) . . . . ?
C24 C25 C26 C27 1.0(10) . . . . ?
C24 C25 C26 C31 178.2(6) . . . . ?
C31 C32 C29 C28 -84.0(6) . . . . ?
C31 C32 C29 C30 28.2(5) . . . . ?
C31 C30 C29 C28 81.0(7) . . . . ?
C31 C30 C29 C32 -28.4(5) . . . . ?
C32 C31 C30 C33 148.6(6) . . . . ?
C32 C31 C30 C34 -83.7(6) . . . . ?
C32 C31 C30 C29 28.6(5) . . . . ?
C30 C31 C32 C29 -28.4(5) . . . . ?
C33 C30 C29 C28 -39.7(9) . . . . ?
C33 C30 C29 C32 -149.1(7) . . . . ?
C34 C30 C29 C28 -169.7(7) . . . . ?
C34 C30 C29 C32 80.9(7) . . . . ?
C29 C28 C27 N4 177.6(5) . . . . ?
C29 C28 C27 C26 -0.3(8) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 84 electrons were 
found in a volume of 508Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C6H14] per Formula Unit 
which account for 100 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.443 0.008 -0.185 254.3 42.1 '1 hexane'
2 0.443 0.508 0.185 254.3 46.2 '1 hexane'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_(+)-ml
_database_code_depnum_ccdc_archive 'CCDC 2366457'
loop_
_audit_author_name
_audit_author_address
'Aurelien Crochet'
;University of Fribourg, Chemistry Department
Switzerland
;
_audit_update_record             
;
2024-06-28 deposited with the CCDC.	2024-07-18 downloaded from the CCDC.
;
_audit_creation_date             2024-01-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2017/1
loop_
_audit_author_email
olimpia.mamulasteiner@hefr.ch
aurelien.crochet@unifr.ch
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H34 N4'
_chemical_formula_sum            'C34 H34 N4'
_chemical_formula_weight         498.65
_chemical_absolute_configuration syn
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   14.2355(4)
_cell_length_b                   6.17310(10)
_cell_length_c                   15.5568(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.451(2)
_cell_angle_gamma                90
_cell_volume                     1344.41(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    40180
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      69.87
_cell_measurement_theta_min      4.65
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.824
_exptl_absorpt_coefficient_mu    0.561
_exptl_absorpt_correction_T_max  0.9833
_exptl_absorpt_correction_T_min  0.8174
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             532
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 0 -1 0.2885
1 -1 15 0.0668
-4 1 -15 0.0641
-30 4 3 0.7214

_exptl_crystal_recrystallization_method 'mounted on loop with oil'
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28983
_diffrn_reflns_point_group_measured_fraction_full 0.734
_diffrn_reflns_point_group_measured_fraction_max 0.723
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         69.357
_diffrn_reflns_theta_min         4.652
_diffrn_ambient_temperature      250(2)
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
 4402 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  180
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Primux 100 micro'
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.339
_reflns_Friedel_fraction_full    0.421
_reflns_Friedel_fraction_max     0.407
_reflns_number_gt                3484
_reflns_number_total             3648
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.1, Darmstadt 2022
;
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.8(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         3648
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0642
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1535P)²+0.0454P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1642
_refine_ls_wR_factor_ref         0.1692
_refine_special_details          Twin
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C14(H14), C29(H29), C31(H31)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C15(H15A,H15B), C28(H28A,H28B), C32(H32A,H32B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C7(H7), C8(H8), C18(H18), C20(H20), C21(H21),
 C24(H24), C25(H25)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
N1 N 0.37670(16) 0.1566(4) 0.17923(17) 0.0439(6) Uani 1 1 d . . . . .
N2 N 0.60483(14) 0.3472(4) 0.13938(13) 0.0343(5) Uani 1 1 d . . . . .
N3 N 0.12833(17) 0.7782(5) 0.34700(19) 0.0524(7) Uani 1 1 d . . . . .
N4 N -0.12093(14) 0.6583(4) 0.33980(14) 0.0377(5) Uani 1 1 d . . . . .
C1 C 0.30090(19) 0.2341(5) 0.20879(19) 0.0424(6) Uani 1 1 d . . . . .
H1 H 0.251802 0.135957 0.214134 0.051 Uiso 1 1 calc R U . . .
C2 C 0.28880(17) 0.4477(5) 0.23223(16) 0.0347(6) Uani 1 1 d . . . . .
C3 C 0.36373(18) 0.5881(5) 0.22563(18) 0.0399(6) Uani 1 1 d . . . . .
H3 H 0.359905 0.734704 0.240990 0.048 Uiso 1 1 calc R U . . .
C4 C 0.44358(18) 0.5121(5) 0.19656(17) 0.0386(6) Uani 1 1 d . . . . .
H4 H 0.494728 0.605849 0.192905 0.046 Uiso 1 1 calc R U . . .
C5 C 0.44782(17) 0.2958(4) 0.17273(15) 0.0330(5) Uani 1 1 d . . . . .
C6 C 0.52897(16) 0.2129(4) 0.13428(15) 0.0328(5) Uani 1 1 d . . . . .
C7 C 0.52492(16) 0.0134(5) 0.09308(16) 0.0356(6) Uani 1 1 d . . . . .
H7 H 0.472021 -0.078252 0.092137 0.043 Uiso 1 1 calc R U . . .
C8 C 0.60033(17) -0.0489(5) 0.05319(16) 0.0376(6) Uani 1 1 d . . . . .
H8 H 0.599208 -0.183935 0.025111 0.045 Uiso 1 1 calc R U . . .
C9 C 0.67706(16) 0.0892(4) 0.05511(16) 0.0333(5) Uani 1 1 d . . . . .
C10 C 0.67685(17) 0.2841(4) 0.10100(16) 0.0334(5) Uani 1 1 d . . . . .
C11 C 0.76374(16) 0.4295(5) 0.10927(19) 0.0395(6) Uani 1 1 d . . . . .
H11A H 0.793312 0.443285 0.171018 0.047 Uiso 1 1 calc R U . . .
H11B H 0.744119 0.574197 0.087084 0.047 Uiso 1 1 calc R U . . .
C12 C 0.83641(19) 0.3368(5) 0.05791(18) 0.0377(6) Uani 1 1 d . . . . .
H12 H 0.893788 0.427110 0.057487 0.045 Uiso 1 1 calc R U . . .
C13 C 0.85614(17) 0.0916(5) 0.07935(17) 0.0369(6) Uani 1 1 d . . . . .
C14 C 0.76134(17) 0.0492(5) 0.01184(16) 0.0374(6) Uani 1 1 d . . . . .
H14 H 0.759402 -0.084353 -0.023693 0.045 Uiso 1 1 calc R U . . .
C15 C 0.7820(2) 0.2641(6) -0.03359(17) 0.0474(7) Uani 1 1 d . . . . .
H15A H 0.725017 0.350156 -0.056014 0.057 Uiso 1 1 calc R U . . .
H15B H 0.822722 0.247096 -0.077653 0.057 Uiso 1 1 calc R U . . .
C16 C 0.8623(2) 0.0139(6) 0.17215(19) 0.0484(7) Uani 1 1 d . . . . .
H16A H 0.808720 0.070778 0.195716 0.073 Uiso 1 1 calc R U . . .
H16B H 0.921560 0.064085 0.207424 0.073 Uiso 1 1 calc R U . . .
H16C H 0.860573 -0.143185 0.172991 0.073 Uiso 1 1 calc R U . . .
C17 C 0.9427(2) 0.0075(6) 0.0440(3) 0.0571(8) Uani 1 1 d . . . . .
H17A H 1.000683 0.066367 0.078630 0.086 Uiso 1 1 calc R U . . .
H17B H 0.938049 0.052213 -0.016378 0.086 Uiso 1 1 calc R U . . .
H17C H 0.944465 -0.149382 0.047415 0.086 Uiso 1 1 calc R U . . .
C18 C 0.20282(19) 0.7002(6) 0.3160(2) 0.0499(8) Uani 1 1 d . . . . .
H18 H 0.261367 0.773192 0.331842 0.060 Uiso 1 1 calc R U . . .
C19 C 0.20126(17) 0.5212(5) 0.26243(16) 0.0357(6) Uani 1 1 d . . . . .
C20 C 0.1141(2) 0.4168(6) 0.2412(2) 0.0560(9) Uani 1 1 d . . . . .
H20 H 0.108011 0.294419 0.204691 0.067 Uiso 1 1 calc R U . . .
C21 C 0.03609(19) 0.4923(6) 0.2738(2) 0.0558(9) Uani 1 1 d . . . . .
H21 H -0.022730 0.419391 0.260523 0.067 Uiso 1 1 calc R U . . .
C22 C 0.04482(17) 0.6749(5) 0.32566(16) 0.0359(6) Uani 1 1 d . . . . .
C23 C -0.03772(18) 0.7664(5) 0.35981(16) 0.0371(6) Uani 1 1 d . . . . .
C24 C -0.02865(18) 0.9606(5) 0.40722(18) 0.0439(7) Uani 1 1 d . . . . .
H24 H 0.030355 1.032902 0.420047 0.053 Uiso 1 1 calc R U . . .
C25 C -0.10858(19) 1.0436(5) 0.43474(19) 0.0449(6) Uani 1 1 d . . . . .
H25 H -0.104235 1.172263 0.467561 0.054 Uiso 1 1 calc R U . . .
C26 C -0.19453(18) 0.9362(5) 0.41365(17) 0.0399(6) Uani 1 1 d . . . . .
C27 C -0.19708(17) 0.7413(5) 0.36624(16) 0.0379(6) Uani 1 1 d . . . . .
C28 C -0.29117(18) 0.6217(6) 0.34485(19) 0.0487(8) Uani 1 1 d . . . . .
H28A H -0.284039 0.476578 0.370754 0.058 Uiso 1 1 calc R U . . .
H28B H -0.309448 0.605552 0.281344 0.058 Uiso 1 1 calc R U . . .
C29 C -0.36962(19) 0.7449(7) 0.38014(19) 0.0525(8) Uani 1 1 d . . . . .
H29 H -0.433861 0.678135 0.366955 0.063 Uiso 1 1 calc R U . . .
C30 C -0.33567(19) 0.8131(5) 0.47754(18) 0.0449(7) Uani 1 1 d . . . . .
C31 C -0.28720(18) 1.0090(5) 0.43795(18) 0.0441(7) Uani 1 1 d . . . . .
H31 H -0.285619 1.148225 0.469793 0.053 Uiso 1 1 calc R U . . .
C32 C -0.3656(2) 0.9860(8) 0.3550(2) 0.0613(9) Uani 1 1 d . . . . .
H32A H -0.424244 1.067012 0.357332 0.074 Uiso 1 1 calc R U . . .
H32B H -0.343018 1.011808 0.299991 0.074 Uiso 1 1 calc R U . . .
C33 C -0.2744(3) 0.6573(6) 0.5377(2) 0.0574(8) Uani 1 1 d . . . . .
H33A H -0.223110 0.604882 0.509738 0.086 Uiso 1 1 calc R U . . .
H33B H -0.312983 0.536019 0.550318 0.086 Uiso 1 1 calc R U . . .
H33C H -0.247490 0.730632 0.591692 0.086 Uiso 1 1 calc R U . . .
C34 C -0.4174(2) 0.8918(7) 0.5209(3) 0.0634(9) Uani 1 1 d . . . . .
H34A H -0.447390 0.768661 0.543697 0.095 Uiso 1 1 calc R U . . .
H34B H -0.464155 0.967252 0.478225 0.095 Uiso 1 1 calc R U . . .
H34C H -0.392549 0.989614 0.568447 0.095 Uiso 1 1 calc R U . . .


_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
N1 C1 1.336(3) . ?
N1 C5 1.346(3) . ?
N2 C6 1.352(3) . ?
N2 C10 1.335(3) . ?
N3 C18 1.332(4) . ?
N3 C22 1.337(4) . ?
N4 C23 1.346(3) . ?
N4 C27 1.330(3) . ?
C1 H1 0.9400 . ?
C1 C2 1.387(4) . ?
C2 C3 1.393(4) . ?
C2 C19 1.481(3) . ?
C3 H3 0.9400 . ?
C3 C4 1.380(4) . ?
C4 H4 0.9400 . ?
C4 C5 1.390(4) . ?
C5 C6 1.485(3) . ?
C6 C7 1.384(4) . ?
C7 H7 0.9400 . ?
C7 C8 1.388(3) . ?
C8 H8 0.9400 . ?
C8 C9 1.382(4) . ?
C9 C10 1.399(4) . ?
C9 C14 1.499(3) . ?
C10 C11 1.514(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 C12 1.528(3) . ?
C12 H12 0.9900 . ?
C12 C13 1.565(4) . ?
C12 C15 1.558(4) . ?
C13 C14 1.574(3) . ?
C13 C16 1.509(4) . ?
C13 C17 1.529(3) . ?
C14 H14 0.9900 . ?
C14 C15 1.556(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 H18 0.9400 . ?
C18 C19 1.382(4) . ?
C19 C20 1.383(4) . ?
C20 H20 0.9400 . ?
C20 C21 1.383(4) . ?
C21 H21 0.9400 . ?
C21 C22 1.379(4) . ?
C22 C23 1.486(3) . ?
C23 C24 1.401(4) . ?
C24 H24 0.9400 . ?
C24 C25 1.385(4) . ?
C25 H25 0.9400 . ?
C25 C26 1.378(4) . ?
C26 C27 1.408(4) . ?
C26 C31 1.505(3) . ?
C27 C28 1.513(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 C29 1.533(4) . ?
C29 H29 0.9900 . ?
C29 C30 1.562(4) . ?
C29 C32 1.543(6) . ?
C30 C31 1.572(4) . ?
C30 C33 1.505(5) . ?
C30 C34 1.526(4) . ?
C31 H31 0.9900 . ?
C31 C32 1.552(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?

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
C1 N1 C5 117.6(3) . . ?
C10 N2 C6 117.7(2) . . ?
C18 N3 C22 117.9(3) . . ?
C27 N4 C23 118.0(2) . . ?
N1 C1 H1 117.4 . . ?
N1 C1 C2 125.3(2) . . ?
C2 C1 H1 117.4 . . ?
C1 C2 C3 116.0(2) . . ?
C1 C2 C19 121.8(2) . . ?
C3 C2 C19 122.2(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.5(2) . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 121.6(2) . . ?
N1 C5 C6 117.4(2) . . ?
C4 C5 C6 120.9(2) . . ?
N2 C6 C5 115.9(2) . . ?
N2 C6 C7 122.6(2) . . ?
C7 C6 C5 121.5(2) . . ?
C6 C7 H7 120.6 . . ?
C6 C7 C8 118.9(2) . . ?
C8 C7 H7 120.6 . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.5(3) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 C10 117.8(2) . . ?
C8 C9 C14 125.6(2) . . ?
C10 C9 C14 116.5(2) . . ?
N2 C10 C9 123.5(2) . . ?
N2 C10 C11 118.1(2) . . ?
C9 C10 C11 118.4(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 C12 110.7(2) . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C11 C12 H12 115.5 . . ?
C11 C12 C13 111.3(2) . . ?
C11 C12 C15 108.3(2) . . ?
C13 C12 H12 115.5 . . ?
C15 C12 H12 115.5 . . ?
C15 C12 C13 87.5(2) . . ?
C12 C13 C14 85.4(2) . . ?
C16 C13 C12 119.3(3) . . ?
C16 C13 C14 118.7(2) . . ?
C16 C13 C17 109.0(2) . . ?
C17 C13 C12 112.1(2) . . ?
C17 C13 C14 110.7(2) . . ?
C9 C14 C13 109.39(19) . . ?
C9 C14 H14 116.4 . . ?
C9 C14 C15 107.2(2) . . ?
C13 C14 H14 116.4 . . ?
C15 C14 C13 87.2(2) . . ?
C15 C14 H14 116.4 . . ?
C12 C15 H15A 114.3 . . ?
C12 C15 H15B 114.3 . . ?
C14 C15 C12 86.24(19) . . ?
C14 C15 H15A 114.3 . . ?
C14 C15 H15B 114.3 . . ?
H15A C15 H15B 111.4 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 H18 117.3 . . ?
N3 C18 C19 125.5(2) . . ?
C19 C18 H18 117.3 . . ?
C18 C19 C2 120.9(2) . . ?
C18 C19 C20 115.6(2) . . ?
C20 C19 C2 123.4(3) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.1(3) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.8(3) . . ?
C22 C21 H21 120.1 . . ?
N3 C22 C21 121.1(2) . . ?
N3 C22 C23 117.1(3) . . ?
C21 C22 C23 121.8(2) . . ?
N4 C23 C22 116.7(2) . . ?
N4 C23 C24 122.6(2) . . ?
C24 C23 C22 120.7(2) . . ?
C23 C24 H24 120.8 . . ?
C25 C24 C23 118.5(2) . . ?
C25 C24 H24 120.8 . . ?
C24 C25 H25 120.3 . . ?
C26 C25 C24 119.5(3) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 C27 118.2(2) . . ?
C25 C26 C31 125.3(3) . . ?
C27 C26 C31 116.5(2) . . ?
N4 C27 C26 123.1(2) . . ?
N4 C27 C28 118.9(3) . . ?
C26 C27 C28 118.0(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 C29 110.7(3) . . ?
H28A C28 H28B 108.1 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C28 C29 H29 115.1 . . ?
C28 C29 C30 111.3(2) . . ?
C28 C29 C32 108.9(3) . . ?
C30 C29 H29 115.1 . . ?
C32 C29 H29 115.1 . . ?
C32 C29 C30 88.1(3) . . ?
C29 C30 C31 84.7(2) . . ?
C33 C30 C29 118.2(3) . . ?
C33 C30 C31 119.3(2) . . ?
C33 C30 C34 109.3(3) . . ?
C34 C30 C29 112.8(2) . . ?
C34 C30 C31 110.6(3) . . ?
C26 C31 C30 109.6(2) . . ?
C26 C31 H31 116.3 . . ?
C26 C31 C32 107.1(2) . . ?
C30 C31 H31 116.3 . . ?
C32 C31 C30 87.4(2) . . ?
C32 C31 H31 116.3 . . ?
C29 C32 C31 86.1(2) . . ?
C29 C32 H32A 114.3 . . ?
C29 C32 H32B 114.3 . . ?
C31 C32 H32A 114.3 . . ?
C31 C32 H32B 114.3 . . ?
H32A C32 H32B 111.4 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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
N1 C1 C2 C3 -1.5(4) . . . . ?
N1 C1 C2 C19 178.5(3) . . . . ?
N1 C5 C6 N2 -171.5(2) . . . . ?
N1 C5 C6 C7 10.8(3) . . . . ?
N2 C6 C7 C8 -1.9(4) . . . . ?
N2 C10 C11 C12 -177.4(2) . . . . ?
N3 C18 C19 C2 -179.5(3) . . . . ?
N3 C18 C19 C20 -0.7(5) . . . . ?
N3 C22 C23 N4 -178.4(3) . . . . ?
N3 C22 C23 C24 4.2(4) . . . . ?
N4 C23 C24 C25 0.3(4) . . . . ?
N4 C27 C28 C29 -179.4(2) . . . . ?
C1 N1 C5 C4 0.6(4) . . . . ?
C1 N1 C5 C6 -176.0(2) . . . . ?
C1 C2 C3 C4 0.4(4) . . . . ?
C1 C2 C19 C18 154.6(3) . . . . ?
C1 C2 C19 C20 -24.1(4) . . . . ?
C2 C3 C4 C5 1.0(4) . . . . ?
C2 C19 C20 C21 178.4(3) . . . . ?
C3 C2 C19 C18 -25.4(4) . . . . ?
C3 C2 C19 C20 155.8(3) . . . . ?
C3 C4 C5 N1 -1.6(4) . . . . ?
C3 C4 C5 C6 174.9(2) . . . . ?
C4 C5 C6 N2 11.9(3) . . . . ?
C4 C5 C6 C7 -165.8(2) . . . . ?
C5 N1 C1 C2 1.0(4) . . . . ?
C5 C6 C7 C8 175.6(2) . . . . ?
C6 N2 C10 C9 1.0(3) . . . . ?
C6 N2 C10 C11 -177.7(2) . . . . ?
C6 C7 C8 C9 -0.3(4) . . . . ?
C7 C8 C9 C10 2.7(3) . . . . ?
C7 C8 C9 C14 -177.2(2) . . . . ?
C8 C9 C10 N2 -3.1(4) . . . . ?
C8 C9 C10 C11 175.6(2) . . . . ?
C8 C9 C14 C13 -130.9(3) . . . . ?
C8 C9 C14 C15 135.9(3) . . . . ?
C9 C10 C11 C12 3.9(3) . . . . ?
C9 C14 C15 C12 82.0(2) . . . . ?
C10 N2 C6 C5 -176.1(2) . . . . ?
C10 N2 C6 C7 1.6(3) . . . . ?
C10 C9 C14 C13 49.3(3) . . . . ?
C10 C9 C14 C15 -43.9(3) . . . . ?
C10 C11 C12 C13 -49.1(3) . . . . ?
C10 C11 C12 C15 45.5(3) . . . . ?
C11 C12 C13 C14 81.4(2) . . . . ?
C11 C12 C13 C16 -39.0(3) . . . . ?
C11 C12 C13 C17 -168.1(2) . . . . ?
C11 C12 C15 C14 -84.0(2) . . . . ?
C12 C13 C14 C9 -79.9(2) . . . . ?
C12 C13 C14 C15 27.4(2) . . . . ?
C13 C12 C15 C14 27.64(19) . . . . ?
C13 C14 C15 C12 -27.46(19) . . . . ?
C14 C9 C10 N2 176.7(2) . . . . ?
C14 C9 C10 C11 -4.6(3) . . . . ?
C15 C12 C13 C14 -27.33(18) . . . . ?
C15 C12 C13 C16 -147.7(2) . . . . ?
C15 C12 C13 C17 83.2(2) . . . . ?
C16 C13 C14 C9 41.0(4) . . . . ?
C16 C13 C14 C15 148.3(3) . . . . ?
C17 C13 C14 C9 168.1(2) . . . . ?
C17 C13 C14 C15 -84.6(3) . . . . ?
C18 N3 C22 C21 0.6(5) . . . . ?
C18 N3 C22 C23 -179.1(3) . . . . ?
C18 C19 C20 C21 -0.4(5) . . . . ?
C19 C2 C3 C4 -179.6(2) . . . . ?
C19 C20 C21 C22 1.5(6) . . . . ?
C20 C21 C22 N3 -1.6(5) . . . . ?
C20 C21 C22 C23 178.0(3) . . . . ?
C21 C22 C23 N4 2.0(4) . . . . ?
C21 C22 C23 C24 -175.4(3) . . . . ?
C22 N3 C18 C19 0.6(5) . . . . ?
C22 C23 C24 C25 177.5(3) . . . . ?
C23 N4 C27 C26 0.2(4) . . . . ?
C23 N4 C27 C28 -179.7(2) . . . . ?
C23 C24 C25 C26 -1.2(4) . . . . ?
C24 C25 C26 C27 1.6(4) . . . . ?
C24 C25 C26 C31 -179.1(3) . . . . ?
C25 C26 C27 N4 -1.1(4) . . . . ?
C25 C26 C27 C28 178.8(3) . . . . ?
C25 C26 C31 C30 -132.2(3) . . . . ?
C25 C26 C31 C32 134.4(3) . . . . ?
C26 C27 C28 C29 0.7(4) . . . . ?
C26 C31 C32 C29 82.2(3) . . . . ?
C27 N4 C23 C22 -177.2(2) . . . . ?
C27 N4 C23 C24 0.2(4) . . . . ?
C27 C26 C31 C30 47.2(3) . . . . ?
C27 C26 C31 C32 -46.3(4) . . . . ?
C27 C28 C29 C30 -48.4(4) . . . . ?
C27 C28 C29 C32 47.1(3) . . . . ?
C28 C29 C30 C31 82.2(3) . . . . ?
C28 C29 C30 C33 -38.3(4) . . . . ?
C28 C29 C30 C34 -167.6(3) . . . . ?
C28 C29 C32 C31 -84.2(2) . . . . ?
C29 C30 C31 C26 -80.0(2) . . . . ?
C29 C30 C31 C32 27.2(2) . . . . ?
C30 C29 C32 C31 27.7(2) . . . . ?
C30 C31 C32 C29 -27.5(2) . . . . ?
C31 C26 C27 N4 179.5(2) . . . . ?
C31 C26 C27 C28 -0.6(4) . . . . ?
C32 C29 C30 C31 -27.4(2) . . . . ?
C32 C29 C30 C33 -147.9(3) . . . . ?
C32 C29 C30 C34 82.8(3) . . . . ?
C33 C30 C31 C26 39.5(3) . . . . ?
C33 C30 C31 C32 146.7(3) . . . . ?
C34 C30 C31 C26 167.5(3) . . . . ?
C34 C30 C31 C32 -85.2(3) . . . . ?


_olex2_exptl_crystal_mounting_method 
'crystallized by vapor diffusion of DCM and propyl ether'
_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '60.0 mm'
_STOE_detector_pixelsize_x       '0.172 mm'
_STOE_detector_pixelsize_y       '0.172 mm'
_STOE_detector_size_x            '8.4 cm'
_STOE_detector_size_y            '10.6 cm'
_STOE_evaluation_integration_A   6.0
_STOE_evaluation_integration_B   0.0
_STOE_evaluation_integration_EMS 0.012
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max 4
_STOE_evaluation_LANA_BOS_l_odd_max 1
_STOE_evaluation_LANA_completeness 72.5
_STOE_evaluation_LANA_DXS_max_order 1
_STOE_evaluation_LANA_DYS_max_order 1
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 138.8
_STOE_evaluation_LANA_max_2theta_desired 138.8
_STOE_evaluation_LANA_mean_redundancy 6.1
_STOE_evaluation_LANA_number_refls_after_OR 22235
_STOE_evaluation_LANA_number_refls_outliers 6766
_STOE_evaluation_LANA_number_refls_total 29001
_STOE_evaluation_LANA_number_refls_unique 3654
_STOE_evaluation_LANA_number_refls_written 29001
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group 2
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta          15.6   30.2   44.8   59.4   74.0   88.6  103.2  117.8  132.4
#----------------------------------------------------------------------------
<Resolution>    4.69   2.85   2.00   1.54   1.26   1.11   0.98   0.90   0.85
N(total)         201    958   1722   2059   5451   5846   5536   4678   2550
<Redundancy>     3.6    4.3    3.8    3.2    6.3    7.7    7.9    7.3    5.4
Complet. [%%]    93.0   98.7   98.8   94.6   92.7   74.5   61.5   58.8   49.1
<I/sigma>      491.3  191.2  133.0   51.4   53.0   46.0   26.6   19.9   18.3
R(int)         0.017  0.027  0.031  0.028  0.022  0.020  0.026  0.032  0.038
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     (+)-mL
_STOE_measurement_max_exposure_per_frame '50.0 s'
_STOE_measurement_mean_exposure_per_frame '42.9 s'
_STOE_measurement_min_exposure_per_frame '10.0 s'
_STOE_measurement_total_exposure_time '52.4 h'
_STOE_measurement_total_frame_number 4402
_STOE_measurement_total_run_number 60
_STOE_measurement_tube_power     '50.0 W'
_vrf_PLAT915_-ml                 
;
PROBLEM: No Flack x Check Done: Low Friedel Pair Coverage         41 %     
RESPONSE: thin crystal with low diffraction intensities in high angles
;
####################################################################### 
# 
# 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_ate453_10-36
_database_code_depnum_ccdc_archive 'CCDC 2310577'
loop_
_audit_author_name
_audit_author_address
'Aurelien Crochet'
;University of Fribourg, Chemistry Department
Switzerland
;
_audit_update_record             
;
2024-06-27 deposited with the CCDC.	2024-07-18 downloaded from the CCDC.
;
_audit_creation_date             2024-06-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2017/1
loop_
_audit_author_email
atena.solea@epfl.ch
aurelien.crochet@unifr.ch
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H34 Cl2 N4 O6 Re2, 2[CH2Cl2]'
_chemical_formula_sum            'C42 H38 Cl6 N4 O6 Re2'
_chemical_formula_weight         1279.86
_chemical_absolute_configuration syn
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.60080(10)
_cell_length_b                   16.6361(2)
_cell_length_c                   14.24960(10)
_cell_angle_alpha                90
_cell_angle_beta                 102.6440(10)
_cell_angle_gamma                90
_cell_volume                     2220.75(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    140785
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      65.86
_cell_measurement_theta_min      4.14
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.244
_exptl_absorpt_correction_T_max  0.2330
_exptl_absorpt_correction_T_min  0.0263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.914
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1236
_exptl_crystal_recrystallization_method 
'slow evaporation of DCM, Ethanol and pentane'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            79492
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        65.104
_diffrn_reflns_theta_max         65.104
_diffrn_reflns_theta_min         4.144
_diffrn_ambient_temperature      200(2)
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'Dectris Pilatus 300K'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Primux 100 micro'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.927
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                7189
_reflns_number_total             7193
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.999
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.051(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         7193
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0339
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0564P)²+5.9738P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.0885
_refine_special_details          'refined as inversion twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.949(16)
 0.051(16)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C12(H12), C14(H14), C29(H29), C31(H31)
3.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C13(H13A,H13B), C28(H28A,H28B), C30(H30A,H30B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C19(H19), C20(H20), C21(H21),
 C24(H24), C25(H25)
3.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.48584(4) 0.24478(2) 0.36524(3) 0.03623(12) Uani 1 1 d . . . . .
Re2 Re 0.36101(4) 0.51181(3) 0.18969(3) 0.04538(14) Uani 1 1 d . . . . .
Cl1 Cl 0.3362(3) 0.12327(17) 0.3237(2) 0.0548(6) Uani 1 1 d . . . . .
Cl2 Cl 0.2724(4) 0.5182(3) 0.0137(2) 0.0742(10) Uani 1 1 d . . . . .
O1 O 0.2639(9) 0.3593(5) 0.4154(6) 0.0541(19) Uani 1 1 d . . . . .
O2 O 0.5156(9) 0.2052(6) 0.5802(5) 0.056(2) Uani 1 1 d . . . . .
O3 O 0.7067(11) 0.3782(6) 0.4166(8) 0.075(3) Uani 1 1 d . . . . .
O4 O 0.6263(9) 0.4107(6) 0.1860(8) 0.068(3) Uani 1 1 d . . . . .
O5 O 0.4514(10) 0.5103(6) 0.4104(6) 0.064(2) Uani 1 1 d . . . . .
O6 O 0.5761(11) 0.6476(8) 0.1922(13) 0.112(5) Uani 1 1 d . . . . .
N1 N 0.4474(9) 0.2603(5) 0.2079(5) 0.039(2) Uani 1 1 d . . . . .
N2 N 0.6579(9) 0.1726(5) 0.3211(6) 0.0370(18) Uani 1 1 d . . . . .
N3 N 0.1984(9) 0.4160(5) 0.1902(6) 0.0351(18) Uani 1 1 d . . . . .
N4 N 0.1599(9) 0.5782(6) 0.1900(6) 0.042(2) Uani 1 1 d . . . . .
C1 C 0.3415(12) 0.3038(7) 0.1506(8) 0.046(2) Uani 1 1 d . . . . .
C2 C 0.3329(14) 0.3149(9) 0.0523(8) 0.061(3) Uani 1 1 d . . . . .
H2 H 0.260703 0.348122 0.015408 0.074 Uiso 1 1 calc R U . . .
C3 C 0.4293(16) 0.2776(10) 0.0100(8) 0.072(4) Uani 1 1 d . . . . .
H3 H 0.423642 0.283085 -0.057050 0.086 Uiso 1 1 calc R U . . .
C4 C 0.5356(14) 0.2316(10) 0.0661(8) 0.063(4) Uani 1 1 d . . . . .
H4 H 0.604653 0.206179 0.037426 0.076 Uiso 1 1 calc R U . . .
C5 C 0.5425(12) 0.2221(7) 0.1634(8) 0.045(2) Uani 1 1 d . . . . .
C6 C 0.6560(11) 0.1759(7) 0.2257(7) 0.040(2) Uani 1 1 d . . . . .
C7 C 0.7603(14) 0.1374(7) 0.1872(8) 0.050(3) Uani 1 1 d . . . . .
H7 H 0.754449 0.137752 0.119793 0.061 Uiso 1 1 calc R U . . .
C8 C 0.8727(15) 0.0987(8) 0.2487(9) 0.058(3) Uani 1 1 d . . . . .
H8 H 0.947818 0.075061 0.224495 0.069 Uiso 1 1 calc R U . . .
C9 C 0.8729(13) 0.0953(7) 0.3445(8) 0.048(2) Uani 1 1 d . . . . .
C10 C 0.7650(12) 0.1329(6) 0.3800(7) 0.041(2) Uani 1 1 d . . . . .
C11 C 0.7749(11) 0.1306(8) 0.4881(7) 0.048(3) Uani 1 1 d . . . . .
H11A H 0.776642 0.186098 0.513331 0.058 Uiso 1 1 calc R U . . .
H11B H 0.690027 0.102975 0.501538 0.058 Uiso 1 1 calc R U . . .
C12 C 0.9090(13) 0.0865(8) 0.5378(9) 0.056(3) Uani 1 1 d . . . . .
H12 H 0.921558 0.081729 0.609104 0.067 Uiso 1 1 calc R U . . .
C13 C 0.9162(16) 0.0057(9) 0.4851(11) 0.071(4) Uani 1 1 d . . . . .
H13A H 0.822129 -0.016718 0.453306 0.086 Uiso 1 1 calc R U . . .
H13B H 0.977891 -0.035473 0.523719 0.086 Uiso 1 1 calc R U . . .
C14 C 0.9905(13) 0.0561(7) 0.4178(8) 0.052(3) Uani 1 1 d . . . . .
H14 H 1.066252 0.028026 0.391935 0.063 Uiso 1 1 calc R U . . .
C15 C 1.0435(12) 0.1140(8) 0.5044(8) 0.051(3) Uani 1 1 d . . . . .
C16 C 1.0619(14) 0.2014(8) 0.4850(10) 0.059(3) Uani 1 1 d . . . . .
H16A H 0.972130 0.223055 0.447051 0.089 Uiso 1 1 calc R U . . .
H16B H 1.137372 0.207899 0.449090 0.089 Uiso 1 1 calc R U . . .
H16C H 1.088213 0.230523 0.546104 0.089 Uiso 1 1 calc R U . . .
C17 C 1.1822(14) 0.0818(10) 0.5669(10) 0.067(4) Uani 1 1 d . . . . .
H17A H 1.214680 0.118019 0.621523 0.100 Uiso 1 1 calc R U . . .
H17B H 1.255247 0.078608 0.528588 0.100 Uiso 1 1 calc R U . . .
H17C H 1.165543 0.028144 0.590618 0.100 Uiso 1 1 calc R U . . .
C18 C 0.2191(11) 0.3358(7) 0.1885(7) 0.040(2) Uani 1 1 d . . . . .
C19 C 0.1232(12) 0.2818(7) 0.2117(8) 0.050(3) Uani 1 1 d . . . . .
H19 H 0.140902 0.225595 0.211388 0.060 Uiso 1 1 calc R U . . .
C20 C 0.0004(13) 0.3111(8) 0.2355(10) 0.057(3) Uani 1 1 d . . . . .
H20 H -0.065920 0.274964 0.253241 0.069 Uiso 1 1 calc R U . . .
C21 C -0.0259(12) 0.3923(8) 0.2335(8) 0.048(3) Uani 1 1 d . . . . .
H21 H -0.110924 0.412583 0.248431 0.058 Uiso 1 1 calc R U . . .
C22 C 0.0753(11) 0.4448(7) 0.2090(7) 0.042(2) Uani 1 1 d . . . . .
C23 C 0.0492(10) 0.5315(7) 0.1998(7) 0.043(2) Uani 1 1 d . . . . .
C24 C -0.0830(11) 0.5633(7) 0.1980(8) 0.047(2) Uani 1 1 d . . . . .
H24 H -0.159455 0.529501 0.205732 0.056 Uiso 1 1 calc R U . . .
C25 C -0.1037(12) 0.6445(8) 0.1850(8) 0.053(3) Uani 1 1 d . . . . .
H25 H -0.194273 0.667165 0.185659 0.063 Uiso 1 1 calc R U . . .
C26 C 0.0034(12) 0.6924(8) 0.1712(9) 0.050(3) Uani 1 1 d . . . . .
C27 C 0.1384(12) 0.6579(7) 0.1752(8) 0.046(2) Uani 1 1 d . . . . .
C28 C 0.2577(12) 0.7143(7) 0.1658(9) 0.050(3) Uani 1 1 d . . . . .
H28A H 0.300146 0.696004 0.112055 0.060 Uiso 1 1 calc R U . . .
H28B H 0.333139 0.712006 0.225502 0.060 Uiso 1 1 calc R U . . .
C29 C 0.2078(14) 0.8003(8) 0.1477(10) 0.060(3) Uani 1 1 d . . . . .
H29 H 0.281753 0.839670 0.137339 0.072 Uiso 1 1 calc R U . . .
C30 C 0.0675(14) 0.7983(8) 0.0681(9) 0.061(3) Uani 1 1 d . . . . .
H30A H 0.061310 0.753251 0.021962 0.073 Uiso 1 1 calc R U . . .
H30B H 0.041589 0.850169 0.034794 0.073 Uiso 1 1 calc R U . . .
C31 C -0.0065(14) 0.7820(8) 0.1538(10) 0.057(3) Uani 1 1 d . . . . .
H31 H -0.103211 0.806393 0.148072 0.069 Uiso 1 1 calc R U . . .
C32 C 0.1167(14) 0.8266(8) 0.2179(9) 0.057(3) Uani 1 1 d . . . . .
C33 C 0.1645(17) 0.8002(10) 0.3242(9) 0.071(4) Uani 1 1 d . . . . .
H33A H 0.084408 0.805561 0.356096 0.107 Uiso 1 1 calc R U . . .
H33B H 0.243760 0.834199 0.356791 0.107 Uiso 1 1 calc R U . . .
H33C H 0.195789 0.743961 0.326925 0.107 Uiso 1 1 calc R U . . .
C34 C 0.085(2) 0.9186(10) 0.2175(14) 0.087(5) Uani 1 1 d . . . . .
H34A H 0.174009 0.947714 0.243921 0.130 Uiso 1 1 calc R U . . .
H34B H 0.015635 0.929412 0.256838 0.130 Uiso 1 1 calc R U . . .
H34C H 0.046862 0.936421 0.151332 0.130 Uiso 1 1 calc R U . . .
C35 C 0.3422(12) 0.3157(7) 0.3927(7) 0.044(2) Uani 1 1 d . . . . .
C36 C 0.5105(12) 0.2198(7) 0.4992(8) 0.044(2) Uani 1 1 d . . . . .
C37 C 0.6194(12) 0.3302(7) 0.3962(8) 0.049(3) Uani 1 1 d . . . . .
C38 C 0.5254(14) 0.4442(8) 0.1873(10) 0.055(3) Uani 1 1 d . . . . .
C39 C 0.4172(11) 0.5107(8) 0.3276(9) 0.050(2) Uani 1 1 d . . . . .
C40 C 0.4930(14) 0.5983(9) 0.1948(13) 0.070(4) Uani 1 1 d . . . . .


_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 Cl1 2.475(3) . ?
Re1 N1 2.207(8) . ?
Re1 N2 2.241(8) . ?
Re1 C35 1.920(12) . ?
Re1 C36 1.917(11) . ?
Re1 C37 1.900(13) . ?
Re2 Cl2 2.467(3) . ?
Re2 N3 2.232(8) . ?
Re2 N4 2.225(9) . ?
Re2 C38 1.944(14) . ?
Re2 C39 1.921(12) . ?
Re2 C40 1.908(14) . ?
O1 C35 1.141(14) . ?
O2 C36 1.170(14) . ?
O3 C37 1.149(15) . ?
O4 C38 1.122(16) . ?
O5 C39 1.153(14) . ?
O6 C40 1.150(17) . ?
N1 C1 1.364(14) . ?
N1 C5 1.377(14) . ?
N2 C6 1.357(13) . ?
N2 C10 1.349(14) . ?
N3 C18 1.351(14) . ?
N3 C22 1.355(14) . ?
N4 C23 1.349(14) . ?
N4 C27 1.350(15) . ?
C1 C2 1.397(16) . ?
C1 C18 1.494(15) . ?
C2 H2 0.9500 . ?
C2 C3 1.359(19) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(19) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(15) . ?
C5 C6 1.464(15) . ?
C6 C7 1.397(16) . ?
C7 H7 0.9500 . ?
C7 C8 1.390(17) . ?
C8 H8 0.9500 . ?
C8 C9 1.366(17) . ?
C9 C10 1.397(16) . ?
C9 C14 1.508(16) . ?
C10 C11 1.522(14) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.516(15) . ?
C12 H12 1.0000 . ?
C12 C13 1.55(2) . ?
C12 C15 1.540(17) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.560(18) . ?
C14 H14 1.0000 . ?
C14 C15 1.560(17) . ?
C15 C16 1.499(19) . ?
C15 C17 1.527(16) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.377(16) . ?
C19 H19 0.9500 . ?
C19 C20 1.385(18) . ?
C20 H20 0.9500 . ?
C20 C21 1.372(19) . ?
C21 H21 0.9500 . ?
C21 C22 1.406(15) . ?
C22 C23 1.465(17) . ?
C23 C24 1.370(15) . ?
C24 H24 0.9500 . ?
C24 C25 1.372(17) . ?
C25 H25 0.9500 . ?
C25 C26 1.349(18) . ?
C26 C27 1.408(16) . ?
C26 C31 1.510(18) . ?
C27 C28 1.509(15) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.514(18) . ?
C29 H29 1.0000 . ?
C29 C30 1.560(18) . ?
C29 C32 1.53(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.565(18) . ?
C31 H31 1.0000 . ?
C31 C32 1.520(19) . ?
C32 C33 1.546(18) . ?
C32 C34 1.56(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

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
N1 Re1 Cl1 83.9(2) . . ?
N1 Re1 N2 75.3(3) . . ?
N2 Re1 Cl1 85.4(2) . . ?
C35 Re1 Cl1 98.4(3) . . ?
C35 Re1 N1 99.6(4) . . ?
C35 Re1 N2 173.4(4) . . ?
C36 Re1 Cl1 90.0(3) . . ?
C36 Re1 N1 173.8(4) . . ?
C36 Re1 N2 103.0(4) . . ?
C36 Re1 C35 82.4(4) . . ?
C37 Re1 Cl1 173.2(3) . . ?
C37 Re1 N1 95.9(4) . . ?
C37 Re1 N2 87.9(4) . . ?
C37 Re1 C35 88.4(5) . . ?
C37 Re1 C36 90.1(5) . . ?
N3 Re2 Cl2 87.0(2) . . ?
N4 Re2 Cl2 82.8(2) . . ?
N4 Re2 N3 75.3(3) . . ?
C38 Re2 Cl2 96.2(4) . . ?
C38 Re2 N3 99.1(4) . . ?
C38 Re2 N4 174.4(5) . . ?
C39 Re2 Cl2 175.8(3) . . ?
C39 Re2 N3 91.7(4) . . ?
C39 Re2 N4 93.0(4) . . ?
C39 Re2 C38 88.0(5) . . ?
C40 Re2 Cl2 94.9(5) . . ?
C40 Re2 N3 175.8(6) . . ?
C40 Re2 N4 101.2(5) . . ?
C40 Re2 C38 84.4(6) . . ?
C40 Re2 C39 86.1(6) . . ?
C1 N1 Re1 127.4(7) . . ?
C1 N1 C5 116.9(9) . . ?
C5 N1 Re1 115.7(6) . . ?
C6 N2 Re1 114.3(7) . . ?
C10 N2 Re1 126.6(7) . . ?
C10 N2 C6 119.0(9) . . ?
C18 N3 Re2 126.8(7) . . ?
C18 N3 C22 119.4(9) . . ?
C22 N3 Re2 112.9(7) . . ?
C23 N4 Re2 114.7(7) . . ?
C23 N4 C27 119.0(9) . . ?
C27 N4 Re2 126.2(7) . . ?
N1 C1 C2 122.8(11) . . ?
N1 C1 C18 121.0(9) . . ?
C2 C1 C18 115.9(10) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.2(11) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.1(11) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.7(11) . . ?
C5 C4 H4 119.7 . . ?
N1 C5 C4 121.2(10) . . ?
N1 C5 C6 116.4(9) . . ?
C4 C5 C6 122.3(10) . . ?
N2 C6 C5 118.3(9) . . ?
N2 C6 C7 121.4(10) . . ?
C7 C6 C5 120.3(9) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 C6 119.3(10) . . ?
C8 C7 H7 120.4 . . ?
C7 C8 H8 120.7 . . ?
C9 C8 C7 118.7(11) . . ?
C9 C8 H8 120.7 . . ?
C8 C9 C10 120.3(11) . . ?
C8 C9 C14 123.2(11) . . ?
C10 C9 C14 116.4(10) . . ?
N2 C10 C9 121.2(9) . . ?
N2 C10 C11 120.8(9) . . ?
C9 C10 C11 117.9(10) . . ?
C10 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
H11A C11 H11B 108.2 . . ?
C12 C11 C10 110.1(9) . . ?
C12 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
C11 C12 H12 114.5 . . ?
C11 C12 C13 108.5(11) . . ?
C11 C12 C15 113.4(10) . . ?
C13 C12 H12 114.5 . . ?
C15 C12 H12 114.5 . . ?
C15 C12 C13 88.7(10) . . ?
C12 C13 H13A 114.5 . . ?
C12 C13 H13B 114.5 . . ?
C12 C13 C14 84.6(9) . . ?
H13A C13 H13B 111.7 . . ?
C14 C13 H13A 114.5 . . ?
C14 C13 H13B 114.5 . . ?
C9 C14 C13 106.5(10) . . ?
C9 C14 H14 116.2 . . ?
C9 C14 C15 110.3(9) . . ?
C13 C14 H14 116.2 . . ?
C15 C14 C13 87.7(10) . . ?
C15 C14 H14 116.2 . . ?
C12 C15 C14 84.9(9) . . ?
C16 C15 C12 119.0(11) . . ?
C16 C15 C14 118.9(10) . . ?
C16 C15 C17 109.0(11) . . ?
C17 C15 C12 113.5(10) . . ?
C17 C15 C14 109.7(10) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 C1 119.2(9) . . ?
N3 C18 C19 122.1(10) . . ?
C19 C18 C1 118.3(10) . . ?
C18 C19 H19 120.7 . . ?
C18 C19 C20 118.6(11) . . ?
C20 C19 H19 120.7 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.3(11) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 120.6 . . ?
C20 C21 C22 118.9(11) . . ?
C22 C21 H21 120.6 . . ?
N3 C22 C21 120.6(10) . . ?
N3 C22 C23 118.0(9) . . ?
C21 C22 C23 121.4(10) . . ?
N4 C23 C22 117.0(9) . . ?
N4 C23 C24 121.6(10) . . ?
C24 C23 C22 121.4(10) . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.2(10) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.6(11) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C27 118.5(12) . . ?
C25 C26 C31 125.8(11) . . ?
C27 C26 C31 115.7(11) . . ?
N4 C27 C26 121.0(11) . . ?
N4 C27 C28 122.0(10) . . ?
C26 C27 C28 116.9(10) . . ?
C27 C28 H28A 109.1 . . ?
C27 C28 H28B 109.1 . . ?
C27 C28 C29 112.6(10) . . ?
H28A C28 H28B 107.8 . . ?
C29 C28 H28A 109.1 . . ?
C29 C28 H28B 109.1 . . ?
C28 C29 H29 115.8 . . ?
C28 C29 C30 107.1(11) . . ?
C28 C29 C32 111.3(10) . . ?
C30 C29 H29 115.8 . . ?
C32 C29 H29 115.8 . . ?
C32 C29 C30 87.5(10) . . ?
C29 C30 H30A 114.6 . . ?
C29 C30 H30B 114.6 . . ?
C29 C30 C31 84.5(9) . . ?
H30A C30 H30B 111.7 . . ?
C31 C30 H30A 114.6 . . ?
C31 C30 H30B 114.6 . . ?
C26 C31 C30 106.0(11) . . ?
C26 C31 H31 116.0 . . ?
C26 C31 C32 111.7(11) . . ?
C30 C31 H31 116.0 . . ?
C32 C31 C30 87.6(10) . . ?
C32 C31 H31 116.0 . . ?
C29 C32 C33 118.0(11) . . ?
C29 C32 C34 114.5(12) . . ?
C31 C32 C29 87.0(10) . . ?
C31 C32 C33 118.3(12) . . ?
C31 C32 C34 110.6(12) . . ?
C33 C32 C34 107.4(12) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O1 C35 Re1 174.8(9) . . ?
O2 C36 Re1 175.3(10) . . ?
O3 C37 Re1 175.7(11) . . ?
O4 C38 Re2 174.5(11) . . ?
O5 C39 Re2 179.7(12) . . ?
O6 C40 Re2 174.7(17) . . ?

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
Re1 N1 C1 C2 174.9(9) . . . . ?
Re1 N1 C1 C18 -11.2(14) . . . . ?
Re1 N1 C5 C4 -175.6(10) . . . . ?
Re1 N1 C5 C6 0.3(12) . . . . ?
Re1 N2 C6 C5 -2.2(12) . . . . ?
Re1 N2 C6 C7 176.8(9) . . . . ?
Re1 N2 C10 C9 -174.7(8) . . . . ?
Re1 N2 C10 C11 2.9(14) . . . . ?
Re2 N3 C18 C1 -22.2(12) . . . . ?
Re2 N3 C18 C19 164.3(8) . . . . ?
Re2 N3 C22 C21 -165.6(8) . . . . ?
Re2 N3 C22 C23 16.5(11) . . . . ?
Re2 N4 C23 C22 0.1(11) . . . . ?
Re2 N4 C23 C24 -177.8(8) . . . . ?
Re2 N4 C27 C26 176.1(8) . . . . ?
Re2 N4 C27 C28 -6.2(16) . . . . ?
N1 C1 C2 C3 4(2) . . . . ?
N1 C1 C18 N3 118.4(11) . . . . ?
N1 C1 C18 C19 -67.9(13) . . . . ?
N1 C5 C6 N2 1.3(14) . . . . ?
N1 C5 C6 C7 -177.7(10) . . . . ?
N2 C6 C7 C8 -3.6(18) . . . . ?
N2 C10 C11 C12 -176.7(10) . . . . ?
N3 C18 C19 C20 1.4(16) . . . . ?
N3 C22 C23 N4 -11.5(14) . . . . ?
N3 C22 C23 C24 166.4(10) . . . . ?
N4 C23 C24 C25 0.7(17) . . . . ?
N4 C27 C28 C29 178.9(11) . . . . ?
C1 N1 C5 C4 3.8(16) . . . . ?
C1 N1 C5 C6 179.7(9) . . . . ?
C1 C2 C3 C4 -2(2) . . . . ?
C1 C18 C19 C20 -172.2(10) . . . . ?
C2 C1 C18 N3 -67.3(14) . . . . ?
C2 C1 C18 C19 106.4(13) . . . . ?
C2 C3 C4 C5 1(2) . . . . ?
C3 C4 C5 N1 -2(2) . . . . ?
C3 C4 C5 C6 -178.1(13) . . . . ?
C4 C5 C6 N2 177.2(12) . . . . ?
C4 C5 C6 C7 -1.9(18) . . . . ?
C5 N1 C1 C2 -4.4(16) . . . . ?
C5 N1 C1 C18 169.4(9) . . . . ?
C5 C6 C7 C8 175.5(11) . . . . ?
C6 N2 C10 C9 -0.1(15) . . . . ?
C6 N2 C10 C11 177.5(10) . . . . ?
C6 C7 C8 C9 3.9(19) . . . . ?
C7 C8 C9 C10 -2.5(19) . . . . ?
C7 C8 C9 C14 -178.9(12) . . . . ?
C8 C9 C10 N2 0.6(17) . . . . ?
C8 C9 C10 C11 -177.1(11) . . . . ?
C8 C9 C14 C13 -136.3(13) . . . . ?
C8 C9 C14 C15 130.0(13) . . . . ?
C9 C10 C11 C12 1.0(15) . . . . ?
C9 C14 C15 C12 79.0(11) . . . . ?
C9 C14 C15 C16 -41.5(14) . . . . ?
C9 C14 C15 C17 -167.8(11) . . . . ?
C10 N2 C6 C5 -177.4(9) . . . . ?
C10 N2 C6 C7 1.6(15) . . . . ?
C10 C9 C14 C13 47.1(14) . . . . ?
C10 C9 C14 C15 -46.5(14) . . . . ?
C10 C11 C12 C13 -49.6(13) . . . . ?
C10 C11 C12 C15 47.2(14) . . . . ?
C11 C12 C13 C14 86.3(11) . . . . ?
C11 C12 C15 C14 -81.6(11) . . . . ?
C11 C12 C15 C16 38.8(16) . . . . ?
C11 C12 C15 C17 169.1(11) . . . . ?
C12 C13 C14 C9 -82.8(10) . . . . ?
C12 C13 C14 C15 27.6(9) . . . . ?
C13 C12 C15 C14 28.0(9) . . . . ?
C13 C12 C15 C16 148.4(11) . . . . ?
C13 C12 C15 C17 -81.3(12) . . . . ?
C13 C14 C15 C12 -27.8(9) . . . . ?
C13 C14 C15 C16 -148.3(11) . . . . ?
C13 C14 C15 C17 85.4(11) . . . . ?
C14 C9 C10 N2 177.3(10) . . . . ?
C14 C9 C10 C11 -0.4(15) . . . . ?
C15 C12 C13 C14 -28.0(9) . . . . ?
C18 N3 C22 C21 4.6(14) . . . . ?
C18 N3 C22 C23 -173.3(9) . . . . ?
C18 C1 C2 C3 -170.6(13) . . . . ?
C18 C19 C20 C21 1.5(18) . . . . ?
C19 C20 C21 C22 -1.4(19) . . . . ?
C20 C21 C22 N3 -1.7(17) . . . . ?
C20 C21 C22 C23 176.1(11) . . . . ?
C21 C22 C23 N4 170.6(10) . . . . ?
C21 C22 C23 C24 -11.5(16) . . . . ?
C22 N3 C18 C1 169.0(9) . . . . ?
C22 N3 C18 C19 -4.5(14) . . . . ?
C22 C23 C24 C25 -177.1(10) . . . . ?
C23 N4 C27 C26 0.9(17) . . . . ?
C23 N4 C27 C28 178.6(10) . . . . ?
C23 C24 C25 C26 1.9(18) . . . . ?
C24 C25 C26 C27 -3.0(18) . . . . ?
C24 C25 C26 C31 178.5(12) . . . . ?
C25 C26 C27 N4 1.6(18) . . . . ?
C25 C26 C27 C28 -176.2(11) . . . . ?
C25 C26 C31 C30 -134.3(13) . . . . ?
C25 C26 C31 C32 131.8(13) . . . . ?
C26 C27 C28 C29 -3.3(16) . . . . ?
C26 C31 C32 C29 78.8(12) . . . . ?
C26 C31 C32 C33 -41.6(17) . . . . ?
C26 C31 C32 C34 -166.1(13) . . . . ?
C27 N4 C23 C22 175.9(10) . . . . ?
C27 N4 C23 C24 -2.0(16) . . . . ?
C27 C26 C31 C30 47.1(15) . . . . ?
C27 C26 C31 C32 -46.7(16) . . . . ?
C27 C28 C29 C30 -45.9(14) . . . . ?
C27 C28 C29 C32 48.1(15) . . . . ?
C28 C29 C30 C31 84.7(11) . . . . ?
C28 C29 C32 C31 -79.8(11) . . . . ?
C28 C29 C32 C33 40.9(16) . . . . ?
C28 C29 C32 C34 168.8(12) . . . . ?
C29 C30 C31 C26 -84.9(11) . . . . ?
C29 C30 C31 C32 27.0(9) . . . . ?
C30 C29 C32 C31 27.6(9) . . . . ?
C30 C29 C32 C33 148.3(12) . . . . ?
C30 C29 C32 C34 -83.8(13) . . . . ?
C30 C31 C32 C29 -27.5(9) . . . . ?
C30 C31 C32 C33 -147.9(12) . . . . ?
C30 C31 C32 C34 87.6(13) . . . . ?
C31 C26 C27 N4 -179.7(11) . . . . ?
C31 C26 C27 C28 2.5(17) . . . . ?
C32 C29 C30 C31 -26.8(9) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 164 electrons were 
found in a volume of 496Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2 dichloromethane per formula unit 
which account for 168 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.442 -0.043 0.185 247.5 81.7 '2 CH2Cl2'
2 0.558 0.457 0.815 247.5 76.5 '2 CH2Cl2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 'on loop with oil'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.949(16)
2 0.051(16)

####################################################################### 
# 
# 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_ATE456-2_tw_sq
_database_code_depnum_ccdc_archive 'CCDC 2310579'
loop_
_audit_author_name
_audit_author_address
'Aurelien Crochet'
;University of Fribourg, Chemistry Department
Switzerland
;
_audit_update_record             
;
2024-06-27 deposited with the CCDC.	2024-07-18 downloaded from the CCDC.
;
_audit_creation_date             2024-06-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_chemical_formula_moiety         
'2(C40 H34 Cl2 N4 O6 Re2), 2[C2H5OH], 1[CH2Cl2]'
_chemical_formula_sum            'C85 H82 Cl6 N8 O14 Re4'
_chemical_formula_weight         2397.186
_chemical_absolute_configuration syn
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01788 0.00908 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cl 0.36457 0.70365 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.03110 0.01806 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.04960 0.03234 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Re -5.08067 5.90891 28.76210 15.71890 14.55640 5.44174 1.67191 9.09227 0.35050
52.08610 10.47200 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           ' P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z

_symmetry_Int_Tables_number      1
_cell_length_a                   12.0572(2)
_cell_length_b                   14.1674(2)
_cell_length_c                   14.4880(3)
_cell_angle_alpha                115.332(1)
_cell_angle_beta                 94.913(1)
_cell_angle_gamma                93.345(1)
_cell_volume                     2216.21(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    90694
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      68.30
_cell_measurement_theta_min      3.47
_exptl_absorpt_coefficient_mu    12.616
_exptl_absorpt_correction_T_max  0.4317
_exptl_absorpt_correction_T_min  0.1396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_description       prism
_exptl_crystal_F_000             1149.031
_exptl_crystal_recrystallization_method 
'from vapor diffusion with DCM, ethanol and diethyl ether'
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.9395
_diffrn_reflns_Laue_measured_fraction_max 0.9332
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9052
_diffrn_reflns_point_group_measured_fraction_full 0.5657
_diffrn_reflns_point_group_measured_fraction_max 0.5618
_diffrn_reflns_theta_full        67.5000
_diffrn_reflns_theta_max         67.85
_diffrn_reflns_theta_min         3.65
_diffrn_ambient_temperature      200(2)
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'Dectris Pilatus 300K'
_diffrn_measured_fraction_theta_full 0.9395
_diffrn_measured_fraction_theta_max 0.9332
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Primux 100 micro'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.190
_reflns_limit_h_max              14
_reflns_limit_h_min              -13
_reflns_limit_k_max              14
_reflns_limit_k_min              -16
_reflns_limit_l_max              13
_reflns_limit_l_min              -17
_reflns_number_gt                8721
_reflns_number_total             9052
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.9099
_refine_diff_density_min         -1.5352
_refine_diff_density_rms         0.1331
_refine_ls_abs_structure_details 
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   -0.059(8)
_refine_ls_d_res_high            0.8323
_refine_ls_d_res_low             12.1015
_refine_ls_goodness_of_fit_ref   1.0428
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    115
_refine_ls_number_parameters     814
_refine_ls_number_reflns         9052
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0481
_refine_ls_restrained_S_all      1.0427
_refine_ls_shift/su_max          -0.0008
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0966P)²+6.6952P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1414
_refine_ls_wR_factor_ref         0.1425
_refine_special_details          
'refined as twin (rotation); squeezed was applied.'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.582(11)
 0.418(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Rigid bond restraints
 O5, C73
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
4. Uiso/Uaniso restraints and constraints
Uanis(C73) = Uanis(C72) = Uanis(C74)
Uanis(C59) = Uanis(C58) = Uanis(C55) = Uanis(C54) = Uanis(C37) = Uanis(C38) =
Uanis(C42) = Uanis(C41) = Uanis(C25) = Uanis(C24) = Uanis(C21) = Uanis(C20) =
Uanis(C3) = Uanis(C4) = Uanis(C7) = Uanis(C8)
Uanis(C56) = Uanis(C57) = Uanis(C53) = Uanis(C36) = Uanis(C39) = Uanis(C40) =
Uanis(C23) = Uanis(C22) = Uanis(C19) = Uanis(C2) = Uanis(C5) = Uanis(C6)
5.a Ternary CH refined with riding coordinates:
 C12(H12), C14(H14), C29(H29), C31(H31), C46(H46), C48(H48), C63(H63), C65(H65)
5.b Secondary CH2 refined with riding coordinates:
 C11(H11a,H11b), C13(H13a,H13b), C28(H28a,H28b), C30(H30a,H30b), C45(H45a,
 H45b), C47(H47a,H47b), C62(H62a,H62b), C64(H64a,H64b)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C7(H7), C8(H8), C18(H18), C20(H20), C21(H21),
 C24(H24), C25(H25), C35(H35), C37(H37), C38(H38), C41(H41), C42(H42), C52(H52),
  C54(H54), C55(H55), C58(H58), C59(H59)
5.d Idealised Me refined as rotating group:
 C16(H16a,H16b,H16c), C17(H17a,H17b,H17c), C33(H33a,H33b,H33c), C34(H34a,H34b,
 H34c), C50(H50a,H50b,H50c), C51(H51a,H51b,H51c), C67(H67a,H67b,H67c), C68(H68a,
 H68b,H68c)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
_atom_site_refinement_flags_adp
Re1 Re 0.50646(5) 0.59761(5) 0.59673(5) 0.04306(19) Uani 1.000000 . .
Re2 Re 0.50746(5) -0.01849(5) 0.28966(5) 0.04137(19) Uani 1.000000 . .
Cl1 Cl 0.7014(4) 0.6273(4) 0.5661(4) 0.0542(12) Uani 1.000000 . .
Cl2 Cl 0.6954(4) 0.0204(4) 0.2481(4) 0.0514(11) Uani 1.000000 . .
O1 O 0.2697(14) 0.5677(16) 0.6422(15) 0.086(5) Uani 1.000000 . .
O2 O 0.4332(13) 0.7377(12) 0.4929(12) 0.074(4) Uani 1.000000 . .
O3 O 0.4347(15) 0.4169(14) 0.3827(13) 0.076(5) Uani 1.000000 . .
O4 O 0.2787(13) -0.0727(14) 0.3436(13) 0.077(5) Uani 1.000000 . .
O5 O 0.4141(15) 0.1684(13) 0.2664(15) 0.085(5) Uani 1.000000 . U
O6 O 0.4160(10) -0.1351(10) 0.0615(9) 0.052(3) Uani 1.000000 . .
N1 N 0.5686(10) 0.7116(10) 0.7592(11) 0.035(3) Uani 1.000000 . .
N2 N 0.5823(11) 0.5037(12) 0.6669(10) 0.038(3) Uani 1.000000 . .
N3 N 0.5871(11) 0.0667(11) 0.4468(10) 0.035(3) Uani 1.000000 . .
N4 N 0.5949(11) -0.1402(12) 0.3231(12) 0.042(3) Uani 1.000000 . .
C1 C 0.5871(14) 0.4023(16) 0.6160(13) 0.040(4) Uani 1.000000 . .
H1 H 0.5490(14) 0.3671(16) 0.5481(13) 0.048(5) Uiso 1.000000 R .
C2 C 0.6454(13) 0.3431(13) 0.6566(12) 0.0380(8) Uani 1.000000 . .
C3 C 0.7002(15) 0.3964(14) 0.7544(13) 0.0499(9) Uani 1.000000 . .
H3 H 0.7407(15) 0.3603(14) 0.7861(13) 0.0598(10) Uiso 1.000000 R .
C4 C 0.6954(15) 0.5041(14) 0.8064(14) 0.0499(9) Uani 1.000000 . .
H4 H 0.7336(15) 0.5412(14) 0.8740(14) 0.0598(10) Uiso 1.000000 R .
C5 C 0.6365(13) 0.5589(12) 0.7622(12) 0.0380(8) Uani 1.000000 . .
C6 C 0.6276(12) 0.6697(13) 0.8154(12) 0.0380(8) Uani 1.000000 . .
C7 C 0.6703(15) 0.7284(14) 0.9120(13) 0.0499(9) Uani 1.000000 . .
H7 H 0.7132(15) 0.6977(14) 0.9479(13) 0.0598(10) Uiso 1.000000 R .
C8 C 0.6539(14) 0.8342(13) 0.9624(13) 0.0499(9) Uani 1.000000 . .
H8 H 0.6836(14) 0.8750(13) 1.0324(13) 0.0598(10) Uiso 1.000000 R .
C9 C 0.5931(13) 0.8789(12) 0.9080(12) 0.044(3) Uani 1.000000 . .
C10 C 0.5514(13) 0.8158(13) 0.8056(12) 0.043(3) Uani 1.000000 . .
C11 C 0.4896(16) 0.8657(15) 0.7482(12) 0.055(4) Uani 1.000000 . .
H11a H 0.5303(16) 0.8617(15) 0.6903(12) 0.066(5) Uiso 1.000000 R .
H11b H 0.4147(16) 0.8264(15) 0.7189(12) 0.066(5) Uiso 1.000000 R .
C12 C 0.4760(14) 0.9812(12) 0.8171(13) 0.050(4) Uani 1.000000 . .
H12 H 0.4302(14) 1.0170(12) 0.7833(13) 0.060(5) Uiso 1.000000 R .
C13 C 0.4364(16) 0.9838(18) 0.9145(17) 0.068(5) Uani 1.000000 . .
H13a H 0.4003(16) 1.0472(18) 0.9550(17) 0.081(6) Uiso 1.000000 R .
H13b H 0.3911(16) 0.9189(18) 0.9046(17) 0.081(6) Uiso 1.000000 R .
C14 C 0.5632(14) 0.9894(14) 0.9522(13) 0.052(4) Uani 1.000000 . .
H14 H 0.5879(14) 1.0334(14) 1.0272(13) 0.063(5) Uiso 1.000000 R .
C15 C 0.5853(18) 1.0417(15) 0.8770(18) 0.067(6) Uani 1.000000 . .
C16 C 0.6949(19) 1.0215(17) 0.831(2) 0.072(6) Uani 1.000000 . .
H16a H 0.700(6) 0.9457(18) 0.797(11) 0.108(9) Uiso 1.000000 GR .
H16b H 0.698(6) 1.050(11) 0.780(9) 0.108(9) Uiso 1.000000 GR .
H16c H 0.7576(19) 1.056(10) 0.886(3) 0.108(9) Uiso 1.000000 GR .
C17 C 0.5777(17) 1.1594(14) 0.9284(18) 0.074(6) Uani 1.000000 . .
H17a H 0.578(14) 1.187(2) 0.877(3) 0.111(10) Uiso 1.000000 GR .
H17b H 0.508(7) 1.1733(16) 0.960(11) 0.111(10) Uiso 1.000000 GR .
H17c H 0.642(7) 1.194(2) 0.981(9) 0.111(10) Uiso 1.000000 GR .
C18 C 0.5863(15) 0.1703(15) 0.4993(13) 0.042(4) Uani 1.000000 . .
H18 H 0.5427(15) 0.2061(15) 0.4694(13) 0.050(5) Uiso 1.000000 R .
C19 C 0.6494(13) 0.2306(13) 0.6003(12) 0.0380(8) Uani 1.000000 . .
C20 C 0.7131(15) 0.1727(14) 0.6362(14) 0.0499(9) Uani 1.000000 . .
H20 H 0.7586(15) 0.2070(14) 0.7007(14) 0.0598(10) Uiso 1.000000 R .
C21 C 0.7115(15) 0.0671(14) 0.5804(13) 0.0499(9) Uani 1.000000 . .
H21 H 0.7560(15) 0.0301(14) 0.6082(13) 0.0598(10) Uiso 1.000000 R .
C22 C 0.6500(12) 0.0115(13) 0.4871(12) 0.0380(8) Uani 1.000000 . .
C23 C 0.6473(13) -0.1021(13) 0.4199(12) 0.0380(8) Uani 1.000000 . .
C24 C 0.7007(15) -0.1650(14) 0.4522(14) 0.0499(9) Uani 1.000000 . .
H24 H 0.7368(15) -0.1371(14) 0.5208(14) 0.0598(10) Uiso 1.000000 R .
C25 C 0.7040(15) -0.2705(14) 0.3864(13) 0.0499(9) Uani 1.000000 . .
H25 H 0.7378(15) -0.3164(14) 0.4101(13) 0.0598(10) Uiso 1.000000 R .
C26 C 0.6569(12) -0.3061(12) 0.2863(13) 0.043(4) Uani 1.000000 . .
C27 C 0.5991(13) -0.2412(13) 0.2561(12) 0.042(4) Uani 1.000000 . .
C28 C 0.5424(12) -0.2828(18) 0.1445(14) 0.062(5) Uani 1.000000 . .
H28a H 0.4608(12) -0.2780(18) 0.1446(14) 0.074(6) Uiso 1.000000 R .
H28b H 0.5721(12) -0.2388(18) 0.1125(14) 0.074(6) Uiso 1.000000 R .
C29 C 0.5638(13) -0.3974(17) 0.0812(15) 0.063(5) Uani 1.000000 . .
H29 H 0.5330(13) -0.4310(17) 0.0067(15) 0.075(6) Uiso 1.000000 R .
C30 C 0.6939(16) -0.3999(18) 0.1079(16) 0.068(6) Uani 1.000000 . .
H30a H 0.7260(16) -0.4600(18) 0.0562(16) 0.081(7) Uiso 1.000000 R .
H30b H 0.7398(16) -0.3328(18) 0.1257(16) 0.081(7) Uiso 1.000000 R .
C31 C 0.6629(14) -0.4164(12) 0.2044(12) 0.048(4) Uani 1.000000 . .
H31 H 0.7078(14) -0.4633(12) 0.2246(12) 0.058(5) Uiso 1.000000 R .
C32 C 0.5435(15) -0.4631(11) 0.1444(15) 0.051(4) Uani 1.000000 . .
C33 C 0.4445(15) -0.4486(15) 0.2026(16) 0.060(5) Uani 1.000000 . .
H33a H 0.455(5) -0.379(4) 0.261(6) 0.090(7) Uiso 1.000000 GR .
H33b H 0.377(2) -0.455(10) 0.157(3) 0.090(7) Uiso 1.000000 GR .
H33c H 0.437(7) -0.503(7) 0.228(9) 0.090(7) Uiso 1.000000 GR .
C34 C 0.540(2) -0.5825(14) 0.070(2) 0.081(7) Uani 1.000000 . .
H34a H 0.541(15) -0.6233(18) 0.111(2) 0.121(11) Uiso 1.000000 GR .
H34b H 0.471(7) -0.605(4) 0.022(9) 0.121(11) Uiso 1.000000 GR .
H34c H 0.605(8) -0.594(2) 0.032(10) 0.121(11) Uiso 1.000000 GR .
C69 C 0.3580(15) 0.5794(16) 0.6302(16) 0.053(5) Uani 1.000000 . .
C70 C 0.4563(16) 0.6860(16) 0.5332(17) 0.056(5) Uani 1.000000 . .
C71 C 0.4636(18) 0.4875(15) 0.4647(13) 0.053(5) Uani 1.000000 . .
C72 C 0.3648(16) -0.0485(16) 0.3276(16) 0.051(3) Uani 1.000000 . .
C73 C 0.4494(15) 0.0957(16) 0.2706(16) 0.051(3) Uani 1.000000 . U
C74 C 0.4510(15) -0.0969(15) 0.1481(16) 0.051(3) Uani 1.000000 . .
Re3 Re 1.11986(5) -0.04079(5) 0.64241(5) 0.04279(19) Uani 1.000000 . .
Re4 Re 1.14055(5) 0.58395(5) 0.93327(5) 0.0441(2) Uani 1.000000 . .
Cl3 Cl 0.9275(4) -0.0443(4) 0.6877(4) 0.0530(11) Uani 1.000000 . .
Cl4 Cl 0.9528(4) 0.5643(4) 0.9866(4) 0.0546(12) Uani 1.000000 . .
O7 O 1.3537(13) -0.0341(13) 0.5716(13) 0.066(4) Uani 1.000000 . .
O8 O 1.2007(11) -0.1727(10) 0.7510(10) 0.058(3) Uani 1.000000 . .
O9 O 1.2133(16) 0.1431(13) 0.8458(12) 0.075(5) Uani 1.000000 . .
O10 O 1.3712(11) 0.6179(14) 0.8702(15) 0.077(5) Uani 1.000000 . .
O11 O 1.2234(15) 0.3992(14) 0.9649(15) 0.082(5) Uani 1.000000 . .
O12 O 1.2419(12) 0.7080(11) 1.1582(11) 0.068(4) Uani 1.000000 . .
N5 N 1.0436(11) -0.1589(11) 0.4905(12) 0.039(3) Uani 1.000000 . .
N6 N 1.0494(12) 0.0500(11) 0.5699(13) 0.043(4) Uani 1.000000 . .
N7 N 1.0532(12) 0.4933(12) 0.7781(12) 0.044(3) Uani 1.000000 . .
N8 N 1.0626(12) 0.6973(11) 0.8915(11) 0.040(3) Uani 1.000000 . .
C35 C 1.0436(16) 0.1567(15) 0.6184(16) 0.047(4) Uani 1.000000 . .
H35 H 1.0776(16) 0.1937(15) 0.6876(16) 0.056(5) Uiso 1.000000 R .
C36 C 0.9918(13) 0.2137(13) 0.5735(13) 0.0380(8) Uani 1.000000 . .
C37 C 0.9369(15) 0.1553(14) 0.4731(13) 0.0499(9) Uani 1.000000 . .
H37 H 0.8977(15) 0.1904(14) 0.4395(13) 0.0598(10) Uiso 1.000000 R .
C38 C 0.9388(15) 0.0495(14) 0.4231(14) 0.0499(9) Uani 1.000000 . .
H38 H 0.9002(15) 0.0105(14) 0.3559(14) 0.0598(10) Uiso 1.000000 R .
C39 C 0.9973(13) 0.0005(13) 0.4714(12) 0.0380(8) Uani 1.000000 . .
C40 C 1.0007(12) -0.1163(13) 0.4246(12) 0.0380(8) Uani 1.000000 . .
C41 C 0.9575(15) -0.1805(14) 0.3213(13) 0.0499(9) Uani 1.000000 . .
H41 H 0.9283(15) -0.1501(14) 0.2785(13) 0.0598(10) Uiso 1.000000 R .
C42 C 0.9580(14) -0.2855(13) 0.2835(13) 0.0499(9) Uani 1.000000 . .
H42 H 0.9324(14) -0.3291(13) 0.2131(13) 0.0598(10) Uiso 1.000000 R .
C43 C 0.9958(13) -0.3300(12) 0.3474(13) 0.046(4) Uani 1.000000 . .
C44 C 1.0386(13) -0.2652(12) 0.4498(12) 0.040(3) Uani 1.000000 . .
C45 C 1.0837(14) -0.3137(13) 0.5151(13) 0.051(4) Uani 1.000000 . .
H45a H 1.1649(14) -0.2912(13) 0.5357(13) 0.061(5) Uiso 1.000000 R .
H45b H 1.0463(14) -0.2902(13) 0.5782(13) 0.061(5) Uiso 1.000000 R .
C46 C 1.0647(15) -0.4333(14) 0.4563(15) 0.060(5) Uani 1.000000 . .
H46 H 1.0899(15) -0.4723(14) 0.4965(15) 0.072(5) Uiso 1.000000 R .
C47 C 0.9443(18) -0.4647(17) 0.4046(16) 0.063(5) Uani 1.000000 . .
H47a H 0.9161(18) -0.5383(17) 0.3862(16) 0.076(6) Uiso 1.000000 R .
H47b H 0.8908(18) -0.4154(17) 0.4413(16) 0.076(6) Uiso 1.000000 R .
C48 C 0.9885(13) -0.4468(14) 0.3130(17) 0.058(5) Uani 1.000000 . .
H48 H 0.9520(13) -0.4932(14) 0.2418(17) 0.069(6) Uiso 1.000000 R .
C49 C 1.1017(17) -0.4734(14) 0.3474(16) 0.060(5) Uani 1.000000 . .
C50 C 1.2072(15) -0.4186(18) 0.332(2) 0.072(6) Uani 1.000000 . .
H50a H 1.273(2) -0.449(9) 0.347(13) 0.108(9) Uiso 1.000000 GR .
H50b H 1.202(6) -0.428(11) 0.261(4) 0.108(9) Uiso 1.000000 GR .
H50c H 1.214(8) -0.344(3) 0.379(9) 0.108(9) Uiso 1.000000 GR .
C51 C 1.1138(18) -0.5931(17) 0.2987(18) 0.085(8) Uani 1.000000 . .
H51a H 1.071(12) -0.626(3) 0.334(9) 0.127(11) Uiso 1.000000 GR .
H51b H 1.085(14) -0.625(3) 0.225(3) 0.127(11) Uiso 1.000000 GR .
H51c H 1.193(2) -0.6040(17) 0.306(12) 0.127(11) Uiso 1.000000 GR .
C52 C 1.0528(16) 0.3871(15) 0.7197(14) 0.043(4) Uani 1.000000 . .
H52 H 1.1024(16) 0.3514(15) 0.7449(14) 0.052(5) Uiso 1.000000 R .
C53 C 0.9902(13) 0.3311(13) 0.6324(12) 0.0380(8) Uani 1.000000 . .
C54 C 0.9200(15) 0.3826(14) 0.5923(14) 0.0499(9) Uani 1.000000 . .
H54 H 0.8741(15) 0.3447(14) 0.5284(14) 0.0598(10) Uiso 1.000000 R .
C55 C 0.9180(15) 0.4919(14) 0.6480(13) 0.0499(9) Uani 1.000000 . .
H55 H 0.8714(15) 0.5297(14) 0.6228(13) 0.0598(10) Uiso 1.000000 R .
C56 C 0.9861(12) 0.5419(13) 0.7404(12) 0.0380(8) Uani 1.000000 . .
C57 C 0.9870(13) 0.6565(13) 0.8035(12) 0.0380(8) Uani 1.000000 . .
C58 C 0.9198(15) 0.7176(14) 0.7746(13) 0.0499(9) Uani 1.000000 . .
H58 H 0.8682(15) 0.6860(14) 0.7137(13) 0.0598(10) Uiso 1.000000 R .
C59 C 0.9279(15) 0.8249(14) 0.8347(13) 0.0499(9) Uani 1.000000 . .
H59 H 0.8799(15) 0.8663(14) 0.8160(13) 0.0598(10) Uiso 1.000000 R .
C60 C 1.0046(14) 0.8720(13) 0.9209(14) 0.050(4) Uani 1.000000 . .
C61 C 1.0706(14) 0.8048(13) 0.9470(13) 0.043(4) Uani 1.000000 . .
C62 C 1.1497(17) 0.8574(12) 1.0425(16) 0.067(6) Uani 1.000000 . .
H62a H 1.1287(17) 0.8314(12) 1.0927(16) 0.081(7) Uiso 1.000000 R .
H62b H 1.2260(17) 0.8388(12) 1.0268(16) 0.081(7) Uiso 1.000000 R .
C63 C 1.1505(18) 0.9749(13) 1.0898(17) 0.067(5) Uani 1.000000 . .
H63 H 1.2081(18) 1.0135(13) 1.1509(17) 0.081(6) Uiso 1.000000 R .
C64 C 1.152(2) 1.0141(17) 1.004(2) 0.096(9) Uani 1.000000 . .
H64a H 1.176(2) 1.0899(17) 1.029(2) 0.115(10) Uiso 1.000000 R .
H64b H 1.192(2) 0.9709(17) 0.945(2) 0.115(10) Uiso 1.000000 R .
C65 C 1.0290(18) 0.9871(15) 0.9868(15) 0.063(5) Uani 1.000000 . .
H65 H 0.9842(18) 1.0329(15) 0.9650(15) 0.075(6) Uiso 1.000000 R .
C66 C 1.0341(16) 1.0115(15) 1.1039(14) 0.059(5) Uani 1.000000 . .
C67 C 0.950(3) 0.952(2) 1.131(2) 0.101(10) Uani 1.000000 . .
H67a H 0.959(12) 0.877(3) 1.096(13) 0.152(15) Uiso 1.000000 GR .
H67b H 0.960(12) 0.975(12) 1.206(3) 0.152(15) Uiso 1.000000 GR .
H67c H 0.875(3) 0.964(14) 1.110(15) 0.152(15) Uiso 1.000000 GR .
C68 C 1.036(2) 1.1289(15) 1.1727(18) 0.083(7) Uani 1.000000 . .
H68a H 1.033(15) 1.140(2) 1.244(3) 0.125(10) Uiso 1.000000 GR .
H68b H 1.104(7) 1.166(2) 1.168(10) 0.125(10) Uiso 1.000000 GR .
H68c H 0.970(8) 1.155(3) 1.150(9) 0.125(10) Uiso 1.000000 GR .
C75 C 1.265(2) -0.039(2) 0.5980(16) 0.066(6) Uani 1.000000 . .
C76 C 1.1671(15) -0.1256(14) 0.7087(15) 0.049(4) Uani 1.000000 . .
C77 C 1.1772(16) 0.0757(14) 0.7715(15) 0.049(4) Uani 1.000000 . .
C78 C 1.282(2) 0.6092(18) 0.8947(17) 0.064(5) Uani 1.000000 . .
C79 C 1.1910(19) 0.4663(17) 0.9503(16) 0.060(5) Uani 1.000000 . .
C80 C 1.2025(15) 0.6641(14) 1.0747(17) 0.051(5) Uani 1.000000 . .


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 Cl1 2.474(5) . ?
Re1 N1 2.239(14) . ?
Re1 N2 2.187(14) . ?
Re1 C69 1.93(2) . ?
Re1 C70 1.94(2) . ?
Re1 C71 1.882(17) . ?
Re2 Cl2 2.485(5) . ?
Re2 N3 2.169(13) . ?
Re2 N4 2.272(14) . ?
Re2 C72 1.93(2) . ?
Re2 C73 1.914(18) . ?
Re2 C74 1.90(2) . ?
O1 C69 1.11(2) . ?
O2 C70 1.15(2) . ?
O3 C71 1.18(2) . ?
O4 C72 1.15(2) . ?
O5 C73 1.16(2) . ?
O6 C74 1.16(2) . ?
N1 C6 1.37(2) . ?
N1 C10 1.37(2) . ?
N2 C1 1.31(2) . ?
N2 C5 1.34(2) . ?
N3 C18 1.33(2) . ?
N3 C22 1.384(19) . ?
N4 C23 1.35(2) . ?
N4 C27 1.35(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.40(2) . ?
C2 C3 1.37(2) . ?
C2 C19 1.45(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.39(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.39(2) . ?
C5 C6 1.44(2) . ?
C6 C7 1.32(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.39(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.39(2) . ?
C9 C10 1.39(2) . ?
C9 C14 1.50(2) . ?
C10 C11 1.49(2) . ?
C11 H11a 0.9900 . ?
C11 H11b 0.9900 . ?
C11 C12 1.54(2) . ?
C12 H12 1.0000 . ?
C12 C13 1.51(3) . ?
C12 C15 1.50(2) . ?
C13 H13a 0.9900 . ?
C13 H13b 0.9900 . ?
C13 C14 1.56(3) . ?
C14 H14 1.0000 . ?
C14 C15 1.59(3) . ?
C15 C16 1.52(3) . ?
C15 C17 1.52(2) . ?
C16 H16a 0.9800 . ?
C16 H16b 0.9800 . ?
C16 H16c 0.9800 . ?
C17 H17a 0.9800 . ?
C17 H17b 0.9800 . ?
C17 H17c 0.9800 . ?
C18 H18 0.9500 . ?
C18 C19 1.45(2) . ?
C19 C20 1.38(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.36(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.36(2) . ?
C22 C23 1.48(2) . ?
C23 C24 1.34(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.39(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.37(2) . ?
C26 C27 1.37(2) . ?
C26 C31 1.52(2) . ?
C27 C28 1.54(2) . ?
C28 H28a 0.9900 . ?
C28 H28b 0.9900 . ?
C28 C29 1.54(3) . ?
C29 H29 1.0000 . ?
C29 C30 1.59(2) . ?
C29 C32 1.58(3) . ?
C30 H30a 0.9900 . ?
C30 H30b 0.9900 . ?
C30 C31 1.58(3) . ?
C31 H31 1.0000 . ?
C31 C32 1.57(2) . ?
C32 C33 1.49(3) . ?
C32 C34 1.56(2) . ?
C33 H33a 0.9800 . ?
C33 H33b 0.9800 . ?
C33 H33c 0.9800 . ?
C34 H34a 0.9800 . ?
C34 H34b 0.9800 . ?
C34 H34c 0.9800 . ?
Re3 Cl3 2.467(5) . ?
Re3 N5 2.193(15) . ?
Re3 N6 2.147(15) . ?
Re3 C75 1.92(2) . ?
Re3 C76 1.915(19) . ?
Re3 C77 1.92(2) . ?
Re4 Cl4 2.491(5) . ?
Re4 N7 2.186(15) . ?
Re4 N8 2.177(15) . ?
Re4 C78 1.90(2) . ?
Re4 C79 1.91(2) . ?
Re4 C80 1.92(2) . ?
O7 C75 1.17(3) . ?
O8 C76 1.15(2) . ?
O9 C77 1.12(2) . ?
O10 C78 1.18(3) . ?
O11 C79 1.14(3) . ?
O12 C80 1.14(2) . ?
N5 C40 1.411(19) . ?
N5 C44 1.36(2) . ?
N6 C35 1.38(2) . ?
N6 C39 1.36(2) . ?
N7 C52 1.37(2) . ?
N7 C56 1.32(2) . ?
N8 C57 1.38(2) . ?
N8 C61 1.38(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.38(3) . ?
C36 C37 1.41(2) . ?
C36 C53 1.51(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.36(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.36(2) . ?
C39 C40 1.50(2) . ?
C40 C41 1.41(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.35(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.39(2) . ?
C43 C44 1.40(2) . ?
C43 C48 1.51(2) . ?
C44 C45 1.47(2) . ?
C45 H45a 0.9900 . ?
C45 H45b 0.9900 . ?
C45 C46 1.53(2) . ?
C46 H46 1.0000 . ?
C46 C47 1.52(3) . ?
C46 C49 1.55(3) . ?
C47 H47a 0.9900 . ?
C47 H47b 0.9900 . ?
C47 C48 1.58(3) . ?
C48 H48 1.0000 . ?
C48 C49 1.53(2) . ?
C49 C50 1.53(3) . ?
C49 C51 1.56(3) . ?
C50 H50a 0.9800 . ?
C50 H50b 0.9800 . ?
C50 H50c 0.9800 . ?
C51 H51a 0.9800 . ?
C51 H51b 0.9800 . ?
C51 H51c 0.9800 . ?
C52 H52 0.9500 . ?
C52 C53 1.31(3) . ?
C53 C54 1.39(2) . ?
C54 H54 0.9500 . ?
C54 C55 1.41(2) . ?
C55 H55 0.9500 . ?
C55 C56 1.38(2) . ?
C56 C57 1.48(2) . ?
C57 C58 1.38(2) . ?
C58 H58 0.9500 . ?
C58 C59 1.38(2) . ?
C59 H59 0.9500 . ?
C59 C60 1.37(2) . ?
C60 C61 1.42(2) . ?
C60 C65 1.49(2) . ?
C61 C62 1.48(2) . ?
C62 H62a 0.9900 . ?
C62 H62b 0.9900 . ?
C62 C63 1.50(2) . ?
C63 H63 1.0000 . ?
C63 C64 1.57(3) . ?
C63 C66 1.52(3) . ?
C64 H64a 0.9900 . ?
C64 H64b 0.9900 . ?
C64 C65 1.48(3) . ?
C65 H65 1.0000 . ?
C65 C66 1.58(3) . ?
C66 C67 1.47(3) . ?
C66 C68 1.53(2) . ?
C67 H67a 0.9800 . ?
C67 H67b 0.9800 . ?
C67 H67c 0.9800 . ?
C68 H68a 0.9800 . ?
C68 H68b 0.9800 . ?
C68 H68c 0.9800 . ?

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
N1 Re1 Cl1 83.9(3) . . ?
N2 Re1 Cl1 82.6(4) . . ?
N2 Re1 N1 74.7(5) . . ?
C69 Re1 Cl1 176.2(6) . . ?
C69 Re1 N1 92.4(7) . . ?
C69 Re1 N2 95.7(7) . . ?
C70 Re1 Cl1 90.9(6) . . ?
C70 Re1 N1 103.8(7) . . ?
C70 Re1 N2 173.5(7) . . ?
C70 Re1 C69 90.7(8) . . ?
C71 Re1 Cl1 94.7(7) . . ?
C71 Re1 N1 171.9(7) . . ?
C71 Re1 N2 97.2(7) . . ?
C71 Re1 C69 88.9(9) . . ?
C71 Re1 C70 84.2(8) . . ?
N3 Re2 Cl2 82.9(4) . . ?
N4 Re2 Cl2 82.4(4) . . ?
N4 Re2 N3 75.4(5) . . ?
C72 Re2 Cl2 177.4(6) . . ?
C72 Re2 N3 94.8(7) . . ?
C72 Re2 N4 95.8(6) . . ?
C73 Re2 Cl2 92.7(6) . . ?
C73 Re2 N3 99.2(7) . . ?
C73 Re2 N4 173.1(7) . . ?
C73 Re2 C72 88.9(8) . . ?
C74 Re2 Cl2 92.3(6) . . ?
C74 Re2 N3 174.6(7) . . ?
C74 Re2 N4 101.6(7) . . ?
C74 Re2 C72 89.9(8) . . ?
C74 Re2 C73 83.4(8) . . ?
C6 N1 Re1 114.8(10) . . ?
C10 N1 Re1 126.1(10) . . ?
C10 N1 C6 119.1(14) . . ?
C1 N2 Re1 122.8(10) . . ?
C5 N2 Re1 115.2(11) . . ?
C5 N2 C1 121.6(14) . . ?
C18 N3 Re2 121.9(9) . . ?
C22 N3 Re2 117.1(11) . . ?
C22 N3 C18 120.6(13) . . ?
C23 N4 Re2 113.3(11) . . ?
C27 N4 Re2 126.2(11) . . ?
C27 N4 C23 120.5(14) . . ?
H1 C1 N2 118.3(9) . . ?
C2 C1 N2 123.3(15) . . ?
C2 C1 H1 118.3(10) . . ?
C3 C2 C1 116.8(16) . . ?
C19 C2 C1 123.2(15) . . ?
C19 C2 C3 120.1(14) . . ?
H3 C3 C2 120.5(10) . . ?
C4 C3 C2 118.9(15) . . ?
C4 C3 H3 120.5(10) . . ?
H4 C4 C3 119.1(10) . . ?
C5 C4 C3 121.9(16) . . ?
C5 C4 H4 119.1(10) . . ?
C4 C5 N2 117.5(15) . . ?
C6 C5 N2 119.4(14) . . ?
C6 C5 C4 123.0(15) . . ?
C5 C6 N1 115.2(13) . . ?
C7 C6 N1 121.2(15) . . ?
C7 C6 C5 123.5(14) . . ?
H7 C7 C6 119.2(10) . . ?
C8 C7 C6 121.6(15) . . ?
C8 C7 H7 119.2(9) . . ?
H8 C8 C7 120.7(9) . . ?
C9 C8 C7 118.6(15) . . ?
C9 C8 H8 120.7(10) . . ?
C10 C9 C8 118.5(15) . . ?
C14 C9 C8 125.2(15) . . ?
C14 C9 C10 116.3(14) . . ?
C9 C10 N1 121.0(14) . . ?
C11 C10 N1 121.4(14) . . ?
C11 C10 C9 117.6(15) . . ?
H11a C11 C10 109.2(9) . . ?
H11b C11 C10 109.2(10) . . ?
H11b C11 H11a 107.890677704(17) . . ?
C12 C11 C10 112.1(13) . . ?
C12 C11 H11a 109.2(9) . . ?
C12 C11 H11b 109.2(9) . . ?
H12 C12 C11 115.2(8) . . ?
C13 C12 C11 106.2(14) . . ?
C13 C12 H12 115.2(10) . . ?
C15 C12 C11 111.9(15) . . ?
C15 C12 H12 115.2(10) . . ?
C15 C12 C13 90.2(15) . . ?
H13a C13 C12 114.4(10) . . ?
H13b C13 C12 114.4(11) . . ?
H13b C13 H13a 111.5 . . ?
C14 C13 C12 85.8(13) . . ?
C14 C13 H13a 114.4(10) . . ?
C14 C13 H13b 114.4(11) . . ?
C13 C14 C9 106.6(14) . . ?
H14 C14 C9 116.7(9) . . ?
H14 C14 C13 116.7(10) . . ?
C15 C14 C9 110.5(14) . . ?
C15 C14 C13 85.3(14) . . ?
C15 C14 H14 116.7(9) . . ?
C14 C15 C12 85.2(14) . . ?
C16 C15 C12 121.8(18) . . ?
C16 C15 C14 115.2(17) . . ?
C17 C15 C12 112.2(16) . . ?
C17 C15 C14 111.7(18) . . ?
C17 C15 C16 108.9(17) . . ?
H16a C16 C15 109.5 . . ?
H16b C16 C15 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 C15 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?
H17a C17 C15 109.5 . . ?
H17b C17 C15 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 C15 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
H18 C18 N3 118.6(8) . . ?
C19 C18 N3 122.7(14) . . ?
C19 C18 H18 118.6(10) . . ?
C18 C19 C2 121.6(14) . . ?
C20 C19 C2 123.8(15) . . ?
C20 C19 C18 114.7(15) . . ?
H20 C20 C19 119.6(10) . . ?
C21 C20 C19 120.8(16) . . ?
C21 C20 H20 119.6(10) . . ?
H21 C21 C20 118.1(10) . . ?
C22 C21 C20 123.9(16) . . ?
C22 C21 H21 118.1(10) . . ?
C21 C22 N3 117.3(15) . . ?
C23 C22 N3 115.4(13) . . ?
C23 C22 C21 127.2(14) . . ?
C22 C23 N4 118.5(13) . . ?
C24 C23 N4 120.5(16) . . ?
C24 C23 C22 121.0(15) . . ?
H24 C24 C23 119.6(10) . . ?
C25 C24 C23 120.8(16) . . ?
C25 C24 H24 119.6(9) . . ?
H25 C25 C24 121.1(9) . . ?
C26 C25 C24 117.7(15) . . ?
C26 C25 H25 121.1(10) . . ?
C27 C26 C25 120.1(15) . . ?
C31 C26 C25 123.3(14) . . ?
C31 C26 C27 116.6(15) . . ?
C26 C27 N4 120.0(14) . . ?
C28 C27 N4 120.0(15) . . ?
C28 C27 C26 120.0(16) . . ?
H28a C28 C27 109.5(8) . . ?
H28b C28 C27 109.5(9) . . ?
H28b C28 H28a 108.08659400(4) . . ?
C29 C28 C27 110.6(14) . . ?
C29 C28 H28a 109.5(8) . . ?
C29 C28 H28b 109.5(10) . . ?
H29 C29 C28 117.0(9) . . ?
C30 C29 C28 104.8(15) . . ?
C30 C29 H29 117.0(10) . . ?
C32 C29 C28 110.0(15) . . ?
C32 C29 H29 117.0(9) . . ?
C32 C29 C30 86.8(14) . . ?
H30a C30 C29 114.2(11) . . ?
H30b C30 C29 114.2(12) . . ?
H30b C30 H30a 111.3 . . ?
C31 C30 C29 87.0(14) . . ?
C31 C30 H30a 114.2(10) . . ?
C31 C30 H30b 114.2(10) . . ?
C30 C31 C26 104.0(14) . . ?
H31 C31 C26 117.3(9) . . ?
H31 C31 C30 117.3(9) . . ?
C32 C31 C26 109.0(12) . . ?
C32 C31 C30 87.6(13) . . ?
C32 C31 H31 117.3(7) . . ?
C31 C32 C29 87.9(12) . . ?
C33 C32 C29 119.9(14) . . ?
C33 C32 C31 119.5(16) . . ?
C34 C32 C29 108.7(16) . . ?
C34 C32 C31 111.6(14) . . ?
C34 C32 C33 107.9(15) . . ?
H33a C33 C32 109.5 . . ?
H33b C33 C32 109.5 . . ?
H33b C33 H33a 109.5 . . ?
H33c C33 C32 109.5 . . ?
H33c C33 H33a 109.5 . . ?
H33c C33 H33b 109.5 . . ?
H34a C34 C32 109.5 . . ?
H34b C34 C32 109.5 . . ?
H34b C34 H34a 109.5 . . ?
H34c C34 C32 109.5 . . ?
H34c C34 H34a 109.5 . . ?
H34c C34 H34b 109.5 . . ?
O1 C69 Re1 174.8(19) . . ?
O2 C70 Re1 175.5(19) . . ?
O3 C71 Re1 178.2(18) . . ?
O4 C72 Re2 175.0(19) . . ?
O5 C73 Re2 175(2) . . ?
O6 C74 Re2 173.2(16) . . ?
N5 Re3 Cl3 83.8(4) . . ?
N6 Re3 Cl3 80.8(4) . . ?
N6 Re3 N5 76.0(5) . . ?
C75 Re3 Cl3 176.1(7) . . ?
C75 Re3 N5 93.0(8) . . ?
C75 Re3 N6 96.2(8) . . ?
C76 Re3 Cl3 93.3(6) . . ?
C76 Re3 N5 102.3(6) . . ?
C76 Re3 N6 174.0(7) . . ?
C76 Re3 C75 89.5(9) . . ?
C77 Re3 Cl3 93.9(6) . . ?
C77 Re3 N5 172.6(6) . . ?
C77 Re3 N6 96.8(7) . . ?
C77 Re3 C75 89.0(9) . . ?
C77 Re3 C76 84.8(7) . . ?
N7 Re4 Cl4 83.6(4) . . ?
N8 Re4 Cl4 82.0(4) . . ?
N8 Re4 N7 74.2(6) . . ?
C78 Re4 Cl4 175.8(7) . . ?
C78 Re4 N7 97.4(8) . . ?
C78 Re4 N8 94.2(9) . . ?
C79 Re4 Cl4 94.1(7) . . ?
C79 Re4 N7 96.0(7) . . ?
C79 Re4 N8 169.9(7) . . ?
C79 Re4 C78 89.9(10) . . ?
C80 Re4 Cl4 90.5(6) . . ?
C80 Re4 N7 174.1(7) . . ?
C80 Re4 N8 104.4(7) . . ?
C80 Re4 C78 88.5(9) . . ?
C80 Re4 C79 85.0(8) . . ?
C40 N5 Re3 114.1(10) . . ?
C44 N5 Re3 129.3(10) . . ?
C44 N5 C40 116.4(14) . . ?
C35 N6 Re3 124.7(13) . . ?
C39 N6 Re3 119.7(11) . . ?
C39 N6 C35 115.3(15) . . ?
C52 N7 Re4 125.9(13) . . ?
C56 N7 Re4 117.6(12) . . ?
C56 N7 C52 116.2(16) . . ?
C57 N8 Re4 116.3(11) . . ?
C61 N8 Re4 128.2(12) . . ?
C61 N8 C57 115.1(14) . . ?
H35 C35 N6 117.7(11) . . ?
C36 C35 N6 124.5(18) . . ?
C36 C35 H35 117.7(11) . . ?
C37 C36 C35 116.0(16) . . ?
C53 C36 C35 121.0(15) . . ?
C53 C36 C37 123.0(14) . . ?
H37 C37 C36 119.4(10) . . ?
C38 C37 C36 121.3(15) . . ?
C38 C37 H37 119.4(10) . . ?
H38 C38 C37 120.7(10) . . ?
C39 C38 C37 118.7(16) . . ?
C39 C38 H38 120.7(11) . . ?
C38 C39 N6 124.1(16) . . ?
C40 C39 N6 113.0(13) . . ?
C40 C39 C38 122.7(15) . . ?
C39 C40 N5 116.7(14) . . ?
C41 C40 N5 121.8(15) . . ?
C41 C40 C39 121.5(13) . . ?
H41 C41 C40 120.3(9) . . ?
C42 C41 C40 119.5(15) . . ?
C42 C41 H41 120.3(10) . . ?
H42 C42 C41 120.0(10) . . ?
C43 C42 C41 120.1(16) . . ?
C43 C42 H42 120.0(10) . . ?
C44 C43 C42 119.8(15) . . ?
C48 C43 C42 122.8(16) . . ?
C48 C43 C44 117.3(14) . . ?
C43 C44 N5 122.4(13) . . ?
C45 C44 N5 118.6(14) . . ?
C45 C44 C43 119.0(13) . . ?
H45a C45 C44 109.6(9) . . ?
H45b C45 C44 109.6(9) . . ?
H45b C45 H45a 108.15756826(3) . . ?
C46 C45 C44 110.1(13) . . ?
C46 C45 H45a 109.6(9) . . ?
C46 C45 H45b 109.6(11) . . ?
H46 C46 C45 115.1(9) . . ?
C47 C46 C45 108.8(15) . . ?
C47 C46 H46 115.1(11) . . ?
C49 C46 C45 112.1(15) . . ?
C49 C46 H46 115.1(9) . . ?
C49 C46 C47 87.5(15) . . ?
H47a C47 C46 114.3(10) . . ?
H47b C47 C46 114.3(11) . . ?
H47b C47 H47a 111.42220397(4) . . ?
C48 C47 C46 86.3(15) . . ?
C48 C47 H47a 114.3(10) . . ?
C48 C47 H47b 114.3(10) . . ?
C47 C48 C43 105.2(16) . . ?
H48 C48 C43 117.6(10) . . ?
H48 C48 C47 117.6(10) . . ?
C49 C48 C43 108.2(14) . . ?
C49 C48 C47 86.0(15) . . ?
C49 C48 H48 117.6(11) . . ?
C48 C49 C46 87.0(16) . . ?
C50 C49 C46 118.9(17) . . ?
C50 C49 C48 117.1(16) . . ?
C51 C49 C46 112.5(16) . . ?
C51 C49 C48 113.4(15) . . ?
C51 C49 C50 107.2(18) . . ?
H50a C50 C49 109.5 . . ?
H50b C50 C49 109.5 . . ?
H50b C50 H50a 109.5 . . ?
H50c C50 C49 109.5 . . ?
H50c C50 H50a 109.5 . . ?
H50c C50 H50b 109.5 . . ?
H51a C51 C49 109.5 . . ?
H51b C51 C49 109.5 . . ?
H51b C51 H51a 109.5 . . ?
H51c C51 C49 109.5 . . ?
H51c C51 H51a 109.5 . . ?
H51c C51 H51b 109.5 . . ?
H52 C52 N7 117.2(11) . . ?
C53 C52 N7 125.6(17) . . ?
C53 C52 H52 117.2(11) . . ?
C52 C53 C36 122.8(15) . . ?
C54 C53 C36 119.2(15) . . ?
C54 C53 C52 118.1(17) . . ?
H54 C54 C53 120.5(10) . . ?
C55 C54 C53 118.9(16) . . ?
C55 C54 H54 120.5(10) . . ?
H55 C55 C54 121.2(10) . . ?
C56 C55 C54 117.6(15) . . ?
C56 C55 H55 121.2(10) . . ?
C55 C56 N7 123.5(16) . . ?
C57 C56 N7 116.1(14) . . ?
C57 C56 C55 120.3(14) . . ?
C56 C57 N8 114.3(13) . . ?
C58 C57 N8 123.0(15) . . ?
C58 C57 C56 122.7(15) . . ?
H58 C58 C57 120.1(10) . . ?
C59 C58 C57 119.9(16) . . ?
C59 C58 H58 120.1(10) . . ?
H59 C59 C58 119.7(10) . . ?
C60 C59 C58 120.7(16) . . ?
C60 C59 H59 119.7(10) . . ?
C61 C60 C59 116.7(16) . . ?
C65 C60 C59 126.1(16) . . ?
C65 C60 C61 117.1(16) . . ?
C60 C61 N8 124.5(16) . . ?
C62 C61 N8 119.9(14) . . ?
C62 C61 C60 115.6(14) . . ?
H62a C62 C61 109.1(11) . . ?
H62b C62 C61 109.1(11) . . ?
H62b C62 H62a 107.861992015(14) . . ?
C63 C62 C61 112.3(14) . . ?
C63 C62 H62a 109.1(13) . . ?
C63 C62 H62b 109.1(12) . . ?
H63 C63 C62 114.6(10) . . ?
C64 C63 C62 109.6(18) . . ?
C64 C63 H63 114.6(11) . . ?
C66 C63 C62 113.4(16) . . ?
C66 C63 H63 114.6(10) . . ?
C66 C63 C64 86.9(15) . . ?
H64a C64 C63 114.4(10) . . ?
H64b C64 C63 114.4(12) . . ?
H64b C64 H64a 111.55955174(4) . . ?
C65 C64 C63 85.3(15) . . ?
C65 C64 H64a 114.4(11) . . ?
C65 C64 H64b 114.4(13) . . ?
C64 C65 C60 108.2(17) . . ?
H65 C65 C60 115.6(10) . . ?
H65 C65 C64 115.6(12) . . ?
C66 C65 C60 110.4(14) . . ?
C66 C65 C64 88.1(17) . . ?
C66 C65 H65 115.6(10) . . ?
C65 C66 C63 83.8(14) . . ?
C67 C66 C63 119(2) . . ?
C67 C66 C65 116.7(18) . . ?
C68 C66 C63 113.6(17) . . ?
C68 C66 C65 111.9(16) . . ?
C68 C66 C67 110.0(19) . . ?
H67a C67 C66 109.5 . . ?
H67b C67 C66 109.5 . . ?
H67b C67 H67a 109.5 . . ?
H67c C67 C66 109.5 . . ?
H67c C67 H67a 109.5 . . ?
H67c C67 H67b 109.5 . . ?
H68a C68 C66 109.5 . . ?
H68b C68 C66 109.5 . . ?
H68b C68 H68a 109.5 . . ?
H68c C68 C66 109.5 . . ?
H68c C68 H68a 109.5 . . ?
H68c C68 H68b 109.5 . . ?
O7 C75 Re3 177(2) . . ?
O8 C76 Re3 176.2(16) . . ?
O9 C77 Re3 178.1(18) . . ?
O10 C78 Re4 175(2) . . ?
O11 C79 Re4 176.9(19) . . ?
O12 C80 Re4 176.9(17) . . ?

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
Re1 N1 C6 C5 -2.2(10) . . . . ?
Re1 N1 C6 C7 179.2(11) . . . . ?
Re1 N1 C10 C9 179.2(12) . . . . ?
Re1 N1 C10 C11 -1.9(14) . . . . ?
Re1 N2 C1 C2 173.2(12) . . . . ?
Re1 N2 C5 C4 -173.9(11) . . . . ?
Re1 N2 C5 C6 8.6(11) . . . . ?
Re2 N3 C18 C19 -173.1(12) . . . . ?
Re2 N3 C22 C21 171.9(11) . . . . ?
Re2 N3 C22 C23 -4.8(11) . . . . ?
Re2 N4 C23 C22 -5.0(11) . . . . ?
Re2 N4 C23 C24 178.5(11) . . . . ?
Re2 N4 C27 C26 178.8(12) . . . . ?
Re2 N4 C27 C28 0.9(14) . . . . ?
N1 C6 C5 N2 -4.2(15) . . . . ?
N1 C6 C5 C4 178.4(13) . . . . ?
N1 C6 C7 C8 2.4(18) . . . . ?
N1 C10 C9 C8 0.7(18) . . . . ?
N1 C10 C9 C14 -176.3(14) . . . . ?
N1 C10 C11 C12 177.3(16) . . . . ?
N2 C1 C2 C3 -0.5(19) . . . . ?
N2 C1 C2 C19 179.3(15) . . . . ?
N2 C5 C4 C3 0.8(17) . . . . ?
N2 C5 C6 C7 174.3(15) . . . . ?
N3 C18 C19 C2 -178.9(15) . . . . ?
N3 C18 C19 C20 2(2) . . . . ?
N3 C22 C21 C20 1.0(17) . . . . ?
N3 C22 C23 N4 6.6(15) . . . . ?
N3 C22 C23 C24 -176.9(14) . . . . ?
N4 C23 C22 C21 -169.7(14) . . . . ?
N4 C23 C24 C25 0.6(19) . . . . ?
N4 C27 C26 C25 4.4(18) . . . . ?
N4 C27 C26 C31 -176.6(15) . . . . ?
N4 C27 C28 C29 176.8(15) . . . . ?
C1 C2 C3 C4 -0.4(17) . . . . ?
C1 C2 C19 C18 -4.0(19) . . . . ?
C1 C2 C19 C20 175.0(16) . . . . ?
C2 C3 C4 C5 0(2) . . . . ?
C2 C19 C20 C21 178.9(16) . . . . ?
C3 C4 C5 C6 178.2(15) . . . . ?
C4 C5 C6 C7 -3(2) . . . . ?
C5 C6 C7 C8 -176.1(16) . . . . ?
C6 C7 C8 C9 -2(2) . . . . ?
C7 C8 C9 C10 -0.0(19) . . . . ?
C7 C8 C9 C14 176.6(14) . . . . ?
C8 C9 C10 C11 -178.3(15) . . . . ?
C8 C9 C14 C13 -133.7(18) . . . . ?
C8 C9 C14 C15 135.2(17) . . . . ?
C9 C10 C11 C12 -3.7(16) . . . . ?
C9 C14 C13 C12 -83.5(15) . . . . ?
C9 C14 C15 C12 79.2(15) . . . . ?
C9 C14 C15 C16 -43.8(16) . . . . ?
C9 C14 C15 C17 -168.8(14) . . . . ?
C10 C11 C12 C13 -47.0(17) . . . . ?
C10 C11 C12 C15 49.9(18) . . . . ?
C11 C12 C13 C14 84.7(15) . . . . ?
C11 C12 C15 C14 -79.9(15) . . . . ?
C11 C12 C15 C16 36.9(17) . . . . ?
C11 C12 C15 C17 168.6(17) . . . . ?
C12 C13 C14 C15 26.6(14) . . . . ?
C12 C15 C14 C13 -26.8(14) . . . . ?
C13 C14 C15 C16 -149.9(14) . . . . ?
C13 C14 C15 C17 85.2(14) . . . . ?
C18 C19 C20 C21 -2.1(17) . . . . ?
C19 C20 C21 C22 1(2) . . . . ?
C20 C21 C22 C23 177.2(16) . . . . ?
C21 C22 C23 C24 7(2) . . . . ?
C22 C23 C24 C25 -175.9(15) . . . . ?
C23 C24 C25 C26 4(2) . . . . ?
C24 C25 C26 C27 -6(2) . . . . ?
C24 C25 C26 C31 174.8(15) . . . . ?
C25 C26 C27 C28 -177.6(15) . . . . ?
C25 C26 C31 C30 -135.2(18) . . . . ?
C25 C26 C31 C32 132.5(17) . . . . ?
C26 C27 C28 C29 -1.2(16) . . . . ?
C26 C31 C30 C29 -84.6(15) . . . . ?
C26 C31 C32 C29 79.5(14) . . . . ?
C26 C31 C32 C33 -44.1(16) . . . . ?
C26 C31 C32 C34 -171.3(14) . . . . ?
C27 C28 C29 C30 -46.2(15) . . . . ?
C27 C28 C29 C32 45.8(14) . . . . ?
C28 C29 C30 C31 85.7(16) . . . . ?
C28 C29 C32 C31 -80.2(13) . . . . ?
C28 C29 C32 C33 43.0(16) . . . . ?
C28 C29 C32 C34 167.7(14) . . . . ?
C29 C30 C31 C32 24.4(13) . . . . ?
C29 C32 C31 C30 -24.5(13) . . . . ?
C30 C31 C32 C33 -148.1(12) . . . . ?
C30 C31 C32 C34 84.8(14) . . . . ?
Re3 N5 C40 C39 -8.9(11) . . . . ?
Re3 N5 C40 C41 174.4(11) . . . . ?
Re3 N5 C44 C43 -173.8(13) . . . . ?
Re3 N5 C44 C45 3.9(15) . . . . ?
Re3 N6 C35 C36 -175.6(12) . . . . ?
Re3 N6 C39 C38 171.9(12) . . . . ?
Re3 N6 C39 C40 -2.1(12) . . . . ?
Re4 N7 C52 C53 171.3(13) . . . . ?
Re4 N7 C56 C55 -173.5(11) . . . . ?
Re4 N7 C56 C57 6.4(12) . . . . ?
Re4 N8 C57 C56 -10.8(11) . . . . ?
Re4 N8 C57 C58 171.1(11) . . . . ?
Re4 N8 C61 C60 -170.8(13) . . . . ?
Re4 N8 C61 C62 7.4(16) . . . . ?
N5 C40 C39 N6 7.3(15) . . . . ?
N5 C40 C39 C38 -166.8(14) . . . . ?
N5 C40 C41 C42 -0.7(18) . . . . ?
N5 C44 C43 C42 0.9(18) . . . . ?
N5 C44 C43 C48 -176.5(15) . . . . ?
N5 C44 C45 C46 177.2(16) . . . . ?
N6 C35 C36 C37 4(2) . . . . ?
N6 C35 C36 C53 -179.5(15) . . . . ?
N6 C39 C38 C37 4.0(19) . . . . ?
N6 C39 C40 C41 -176.0(13) . . . . ?
N7 C52 C53 C36 -178.2(15) . . . . ?
N7 C52 C53 C54 2(2) . . . . ?
N7 C56 C55 C54 0.8(18) . . . . ?
N7 C56 C57 N8 2.9(16) . . . . ?
N7 C56 C57 C58 -179.0(14) . . . . ?
N8 C57 C56 C55 -177.1(14) . . . . ?
N8 C57 C58 C59 0.7(18) . . . . ?
N8 C61 C60 C59 0.4(19) . . . . ?
N8 C61 C60 C65 -176.8(16) . . . . ?
N8 C61 C62 C63 177.4(19) . . . . ?
C35 C36 C37 C38 -2.1(18) . . . . ?
C35 C36 C53 C52 12.6(19) . . . . ?
C35 C36 C53 C54 -167.9(16) . . . . ?
C36 C37 C38 C39 -1(2) . . . . ?
C36 C53 C54 C55 179.4(15) . . . . ?
C37 C38 C39 C40 177.5(15) . . . . ?
C38 C39 C40 C41 9.9(19) . . . . ?
C39 C40 C41 C42 -177.2(15) . . . . ?
C40 C41 C42 C43 3(2) . . . . ?
C41 C42 C43 C44 -3(2) . . . . ?
C41 C42 C43 C48 174.1(16) . . . . ?
C42 C43 C44 C45 -176.9(16) . . . . ?
C42 C43 C48 C47 -135.5(18) . . . . ?
C42 C43 C48 C49 133.8(19) . . . . ?
C43 C44 C45 C46 -4.9(17) . . . . ?
C43 C48 C47 C46 -80.6(15) . . . . ?
C43 C48 C49 C46 78.1(17) . . . . ?
C43 C48 C49 C50 -43(2) . . . . ?
C43 C48 C49 C51 -168.7(17) . . . . ?
C44 C45 C46 C47 -46.5(16) . . . . ?
C44 C45 C46 C49 48.6(16) . . . . ?
C45 C46 C47 C48 85.7(17) . . . . ?
C45 C46 C49 C48 -81.6(15) . . . . ?
C45 C46 C49 C50 37.9(17) . . . . ?
C45 C46 C49 C51 164.3(15) . . . . ?
C46 C47 C48 C49 27.1(14) . . . . ?
C46 C49 C48 C47 -26.6(14) . . . . ?
C47 C48 C49 C50 -147.7(14) . . . . ?
C47 C48 C49 C51 86.6(16) . . . . ?
C52 C53 C54 C55 -1.1(19) . . . . ?
C53 C54 C55 C56 -0.3(19) . . . . ?
C54 C55 C56 C57 -179.2(14) . . . . ?
C55 C56 C57 C58 1.0(19) . . . . ?
C56 C57 C58 C59 -177.2(16) . . . . ?
C57 C58 C59 C60 2(2) . . . . ?
C58 C59 C60 C61 -3(2) . . . . ?
C58 C59 C60 C65 174.2(16) . . . . ?
C59 C60 C61 C62 -177.9(17) . . . . ?
C59 C60 C65 C64 -131(2) . . . . ?
C59 C60 C65 C66 133.9(19) . . . . ?
C60 C61 C62 C63 -4.2(18) . . . . ?
C60 C65 C64 C63 -81.6(16) . . . . ?
C60 C65 C66 C63 78.5(17) . . . . ?
C60 C65 C66 C67 -41(2) . . . . ?
C60 C65 C66 C68 -168.6(17) . . . . ?
C61 C62 C63 C64 -44(2) . . . . ?
C61 C62 C63 C66 51(2) . . . . ?
C62 C63 C64 C65 83.5(19) . . . . ?
C62 C63 C66 C65 -81.6(19) . . . . ?
C62 C63 C66 C67 36(2) . . . . ?
C62 C63 C66 C68 167.3(18) . . . . ?
C63 C64 C65 C66 29.2(15) . . . . ?
C63 C66 C65 C64 -30.2(15) . . . . ?
C64 C65 C66 C67 -149.4(18) . . . . ?
C64 C65 C66 C68 82.7(17) . . . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
0 1 0 3.471
0 0 1 3.401

_platon_squeeze_details          
;
TITL ate456-2_tP 1          R = 0.06
CELL   12.0572   14.1674   14.4880    115.33     94.91     93.35
SPGR P1
# Solvent Accessible Volume =       410
# Electrons Found in S.A.V. =        93
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.908 0.322 0.836 !       5.24 eA-3
C102 0.730 0.269 0.373 !       4.70 eA-3
C103 0.698 0.330 0.356 !       4.46 eA-3
C104 0.351 0.280 0.722 !       4.17 eA-3
C105 0.947 0.254 0.888 !       4.08 eA-3
C106 0.764 0.295 0.201 !       3.56 eA-3
C107 0.293 0.217 0.537 !       3.22 eA-3
Q108 0.502 0.292 0.452 !       3.11 eA-3
Q109 0.502 0.390 0.505 !       3.10 eA-3
Q110 0.514 0.089 0.345 !       3.08 eA-3
Q111 0.511 0.184 0.397 !       3.08 eA-3
C112 0.323 0.281 0.644 !       2.90 eA-3
Q113 0.501 0.497 0.559 !       2.80 eA-3
C114 0.891 0.229 0.063 !       2.62 eA-3
C115 0.920 0.282-0.005 !       2.49 eA-3
C116 0.376 0.391 0.776 !       2.46 eA-3
C117 0.281 0.256 0.453 !       2.45 eA-3
C118 0.888 0.326 0.109 !       2.44 eA-3
C119 0.237 0.214 0.455 !       2.38 eA-3
Q120 0.485 0.698 0.676 !       2.36 eA-3
C121 0.692 0.282 0.240 !       2.35 eA-3
Q122 0.532 0.877 0.222 !       2.29 eA-3
Q123 0.126 0.153 0.743 !       2.20 eA-3
Q124 0.125 0.060 0.688 !       2.20 eA-3
Q125 0.137 0.266 0.780 !       2.19 eA-3
C126 0.282 0.326 0.587 !       2.13 eA-3
C127 0.232 0.314 0.498 !       2.08 eA-3
Q128 0.127 0.463 0.891 !       1.96 eA-3
Q129 0.127 0.360 0.835 !       1.95 eA-3
Q130 0.893 0.128 0.003 !       1.90 eA-3
C131 0.878 0.312 0.031 !       1.87 eA-3
Q132 0.497 0.794 0.720 !       1.66 eA-3
Q133 0.519 0.781 0.177 !       1.60 eA-3
Q134 0.486 0.613 0.642 !       1.59 eA-3
Q135 0.877 0.426 0.161 !       1.52 eA-3
Q136 0.252 0.295 0.734 !       1.41 eA-3
Q137 0.503 0.019 0.351 !       1.37 eA-3
Q138 0.141 0.856 0.591 !       1.35 eA-3
Q139 0.481 0.275 0.913 !       1.29 eA-3
Q140 0.514 0.567 0.513 !       1.27 eA-3
Q141 0.137 0.939 0.581 !       1.26 eA-3
Q142 0.706 0.431 0.462 !       1.16 eA-3
C143 0.445 0.420 0.845 !       1.14 eA-3
Q144 0.139 0.181 0.432 !       1.10 eA-3
Q145 0.518 0.946 0.241 !       1.10 eA-3
Q146 0.516 0.202 0.933 !       1.09 eA-3
Q147 0.516 0.098 0.876 !       1.07 eA-3
Q148 0.155 0.544 0.864 !       1.07 eA-3
Q149 0.888 0.534 0.222 !       1.06 eA-3
Q150 0.143 0.289 0.405 !       1.05 eA-3
Q151 0.503 0.939 0.326 !       1.02 eA-3
Q152 0.496 0.875 0.686 !       1.01 eA-3
Q153 0.136 0.614 0.004 !       1.01 eA-3
Q154 0.499 0.391 0.952 !       0.98 eA-3
Q155 0.515 0.999 0.823 !       0.98 eA-3
Q156 0.109 1.003 0.713 !       0.98 eA-3
Q157 0.499 0.595 0.057 !       0.97 eA-3
Q158 0.500 0.302 0.986 !       0.97 eA-3
Q159 0.609 0.295 0.175 !       0.97 eA-3
C160 0.081 0.287 0.043 !       0.97 eA-3
Q161 0.496 0.190 0.850 !       0.96 eA-3
Q162 0.611 0.366 0.402 !       0.96 eA-3
Q163 0.107 0.669-0.002 !       0.96 eA-3
Q164 0.471 0.902 0.787 !       0.96 eA-3
Q165 0.109 0.467 0.355 !       0.95 eA-3
Q166 0.874 0.643 0.278 !       0.94 eA-3
Q167 0.860 0.738 0.331 !       0.93 eA-3
Q168 0.859 0.394 0.893 !       0.92 eA-3
C169 0.965 0.310 0.100 !       0.92 eA-3
Q170 0.500 0.988 0.730 !       0.91 eA-3
Q171 0.501 0.497 0.009 !       0.90 eA-3
Q172 0.143 0.064 0.223 !       0.90 eA-3
Q173 0.499 0.767 0.629 !       0.89 eA-3
Q174 0.264 0.287 0.350 !       0.89 eA-3
Q175 0.905 0.031 0.950 !       0.88 eA-3
Q176 0.519 0.687 0.130 !       0.87 eA-3
Q177 0.468 0.984 0.788 !       0.86 eA-3
Q178 0.919 0.926 0.890 !       0.86 eA-3
Q179 0.515 0.808 0.268 !       0.86 eA-3
C180 0.734 0.183 0.145 !       0.84 eA-3
Q181 0.234 0.197 0.690 !       0.84 eA-3
Q182 0.138 0.287 0.482 !       0.84 eA-3
Q183 0.127 0.270 0.329 !       0.84 eA-3
Q184 0.499 0.083 0.783 !       0.83 eA-3
Q185 0.751 0.130 0.033 !       0.83 eA-3
Q186 0.127 0.256 0.236 !       0.83 eA-3
Q187 0.779 0.020 0.987 !       0.83 eA-3
Q188 0.043 0.908 0.612 !       0.82 eA-3
C189 0.496 0.269 0.158 !       0.81 eA-3
Q190 0.861 0.845 0.386 !       0.81 eA-3
Q191 0.127 0.765 0.541 !       0.80 eA-3
C192 0.780 0.223 0.154 !       0.80 eA-3
C193 0.840 0.282 0.249 !       0.79 eA-3
Q194 0.265 0.169 0.317 !       0.79 eA-3
Q195 0.424 0.331 0.193 !       0.79 eA-3
Q196 0.969 0.232 0.050 !       0.79 eA-3
Q197 0.604 0.969 0.372 !       0.79 eA-3
Q198 0.154 0.970 0.171 !       0.78 eA-3
Q199 0.580 0.515 0.659 !       0.78 eA-3
;
_platon_squeeze_special_details  
;
A solvent mask was calculated and 94 electrons were 
found in a volume of 410Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
2 ethanol, 1 dichloromethane per formula unit 
which account for 94 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.107 0.285 1.114 251 53 ' '
2 0.319 0.268 0.611 159 41 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_exptl_crystal_mounting_method 'on loop with oil'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_U_rigid_atom_site_label_1
_restr_U_rigid_atom_site_label_2
_restr_U_rigid_target_weight_param
_restr_U_rigid_U_parallel
_restr_U_rigid_diff
O5 C73 0.0001 0.0335 -0.0000

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.582(11)
2 0.418(11)

_vrf_PLAT029_ATE456-2_tw_sq      
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.937 Why?
RESPONSE: small twin crystal with low diffraction intensities in high angles.
due to degradation of the sample during the measurement (solvent loss ?) it
was not possible to measure it with longer exposition time.
;
_vrf_PLAT342_ATE456-2_tw_sq      
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02811 Ang.  
RESPONSE: sample was a tiny twinned crystal containing heavy atoms. An invertion
twin matrice was applied, but we presume that additional non-solved twinning
issue are present.
;
_vrf_PLAT911_ATE456-2_tw_sq      
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        513 Report
RESPONSE: small twin crystal with low diffraction intensities in high angles.
due to degradation of the sample during the measurement (solvent loss ?) it
was not possible to measure it with longer exposition time.
;
####################################################################### 
# 
# 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_ate516-d1-pe
_database_code_depnum_ccdc_archive 'CCDC 2310576'
loop_
_audit_author_name
_audit_author_address
'Aurelien Crochet'
;University of Fribourg, Chemistry Department
Switzerland
;
_audit_update_record             
;
2024-06-27 deposited with the CCDC.	2024-07-18 downloaded from the CCDC.
;
_refine_special_details          ?
_exptl_crystal_preparation       ?
_audit_creation_date             2023-04-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H34 Cl2 N4 O6 Re2'
_chemical_formula_sum            'C40 H34 Cl2 N4 O6 Re2'
_chemical_formula_weight         1110.01
_chemical_absolute_configuration syn
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0013 0.0009 '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'
Cl Cl 0.1009 0.0992 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0058 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -0.3749 4.9189 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   19.8460(3)
_cell_length_b                   25.9024(4)
_cell_length_c                   8.63570(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4439.26(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    81807
_cell_measurement_temperature    250
_cell_measurement_theta_max      26.47
_cell_measurement_theta_min      2.03
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.014
_exptl_absorpt_correction_T_max  0.6543
_exptl_absorpt_correction_T_min  0.2558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2136
_exptl_crystal_recrystallization_method 
'vapour diffusion of petroleum ether into a DCM/EtOH solution'
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            70371
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_theta_full        19.664
_diffrn_reflns_theta_max         26.553
_diffrn_reflns_theta_min         2.237
_diffrn_ambient_temperature      250
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56083
_diffrn_source                   'Axo Ag'
_reflns_Friedel_coverage         0.780
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.880
_reflns_number_gt                6834
_reflns_number_total             8594
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.37.0.0 (STOE, 2021)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)'
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.088
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 
;
 Flack x determined using 2688 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.008(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         8594
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0287
_refine_ls_restrained_S_all      0.952
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0329P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0597
_refine_ls_wR_factor_ref         0.0618
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C14(H14)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C7(H7), C8(H8), C3(H3), C4(H4)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Re01 Re -0.68160(2) -0.65630(2) -0.48840(2) 0.03506(5) Uani 1 1 d . . . . .
Cl1 Cl -0.66271(8) -0.66068(8) -0.76736(16) 0.0740(4) Uani 1 1 d . . . . .
N1 N -0.59040(15) -0.60942(11) -0.4888(6) 0.0379(8) Uani 1 1 d . . . . .
N2 N -0.59831(16) -0.71303(12) -0.4760(6) 0.0360(8) Uani 1 1 d . . . . .
O1 O -0.81033(15) -0.72130(13) -0.5192(6) 0.0671(11) Uani 1 1 d . . . . .
C20 C -0.6891(3) -0.6535(2) -0.2700(6) 0.0548(12) Uani 1 1 d . . . . .
C11 C -0.6706(2) -0.79103(15) -0.4608(7) 0.0460(11) Uani 1 1 d . . . . .
H11A H -0.695244 -0.783291 -0.554978 0.055 Uiso 1 1 calc R U . . .
H11B H -0.696236 -0.777764 -0.373846 0.055 Uiso 1 1 calc R U . . .
O3 O -0.6932(3) -0.6528(3) -0.1386(5) 0.1001(17) Uani 1 1 d . . . . .
C1 C -0.5900(2) -0.55754(14) -0.4898(9) 0.0457(11) Uani 1 1 d . . . . .
H1 H -0.630968 -0.540260 -0.482854 0.055 Uiso 1 1 calc R U . . .
O2 O -0.7797(2) -0.56587(14) -0.5145(10) 0.105(2) Uani 1 1 d . . . . .
C6 C -0.53476(18) -0.69197(14) -0.4902(7) 0.0432(10) Uani 1 1 d . . . . .
C10 C -0.60264(19) -0.76529(14) -0.4659(5) 0.0351(9) Uani 1 1 d . . . . .
C18 C -0.7604(2) -0.69859(15) -0.5057(9) 0.0457(11) Uani 1 1 d . . . . .
C2 C -0.53218(19) -0.52888(14) -0.5006(7) 0.0481(10) Uani 1 1 d . . . . .
C5 C -0.53220(18) -0.63528(15) -0.4953(8) 0.0463(11) Uani 1 1 d . . . . .
C12 C -0.6623(2) -0.85011(16) -0.4443(6) 0.0492(11) Uani 1 1 d . . . . .
H12 H -0.704408 -0.869601 -0.435028 0.059 Uiso 1 1 calc R U . . .
C19 C -0.7422(2) -0.59967(16) -0.5086(11) 0.0609(15) Uani 1 1 d . . . . .
C7 C -0.4774(2) -0.72150(16) -0.4917(9) 0.0557(13) Uani 1 1 d . . . . .
H7 H -0.435451 -0.705975 -0.502657 0.067 Uiso 1 1 calc R U . . .
C9 C -0.5451(2) -0.79648(15) -0.4619(5) 0.0400(10) Uani 1 1 d . . . . .
C8 C -0.4824(2) -0.77455(15) -0.4769(7) 0.0479(11) Uani 1 1 d . . . . .
H8 H -0.443970 -0.795047 -0.477016 0.057 Uiso 1 1 calc R U . . .
C14 C -0.5566(2) -0.85338(16) -0.4438(6) 0.0479(11) Uani 1 1 d . . . . .
H14 H -0.516148 -0.874939 -0.436212 0.058 Uiso 1 1 calc R U . . .
C13 C -0.6116(3) -0.87143(17) -0.5635(7) 0.0486(13) Uani 1 1 d . . . . .
C15 C -0.6096(3) -0.8608(2) -0.3167(8) 0.0606(15) Uani 1 1 d . . . . .
H15A H -0.608153 -0.835001 -0.235450 0.073 Uiso 1 1 calc R U . . .
H15B H -0.611308 -0.895475 -0.274278 0.073 Uiso 1 1 calc R U . . .
C16 C -0.6095(3) -0.8497(3) -0.7256(7) 0.0647(15) Uani 1 1 d . . . . .
H16A H -0.641977 -0.867249 -0.788948 0.097 Uiso 1 1 calc R U . . .
H16B H -0.565260 -0.854583 -0.768269 0.097 Uiso 1 1 calc R U . . .
H16C H -0.619801 -0.813528 -0.722663 0.097 Uiso 1 1 calc R U . . .
C3 C -0.4728(2) -0.55519(17) -0.5144(13) 0.100(3) Uani 1 1 d . . . . .
H3 H -0.432779 -0.537394 -0.531108 0.119 Uiso 1 1 calc R U . . .
C4 C -0.4727(2) -0.60914(17) -0.5033(15) 0.103(3) Uani 1 1 d . . . . .
H4 H -0.432071 -0.627076 -0.501378 0.124 Uiso 1 1 calc R U . . .
C17 C -0.6136(3) -0.93067(19) -0.5724(10) 0.074(2) Uani 1 1 d . . . . .
H17A H -0.622805 -0.944558 -0.471510 0.110 Uiso 1 1 calc R U . . .
H17B H -0.570814 -0.943266 -0.608125 0.110 Uiso 1 1 calc R U . . .
H17C H -0.648284 -0.941204 -0.643047 0.110 Uiso 1 1 calc R U . . .


_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
Re01 Cl1 2.4407(14) . ?
Re01 N1 2.180(3) . ?
Re01 N2 2.214(3) . ?
Re01 C20 1.893(5) . ?
Re01 C18 1.915(4) . ?
Re01 C19 1.905(4) . ?
N1 C1 1.344(5) . ?
N1 C5 1.336(5) . ?
N2 C6 1.380(5) . ?
N2 C10 1.359(5) . ?
O1 C18 1.158(5) . ?
C20 O3 1.138(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C10 1.505(6) . ?
C11 C12 1.546(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.370(5) . ?
O2 C19 1.150(5) . ?
C6 C5 1.470(6) . ?
C6 C7 1.371(5) . ?
C10 C9 1.399(5) . ?
C2 C2 1.496(7) 4_544 ?
C2 C3 1.366(6) . ?
C5 C4 1.364(5) . ?
C12 H12 0.9800 . ?
C12 C13 1.541(7) . ?
C12 C15 1.545(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.384(5) . ?
C9 C8 1.374(6) . ?
C9 C14 1.500(6) . ?
C8 H8 0.9300 . ?
C14 H14 0.9800 . ?
C14 C13 1.575(7) . ?
C14 C15 1.532(8) . ?
C13 C16 1.509(8) . ?
C13 C17 1.537(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C3 H3 0.9300 . ?
C3 C4 1.401(6) . ?
C4 H4 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 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
N1 Re01 Cl1 84.07(15) . . ?
N1 Re01 N2 75.52(12) . . ?
N2 Re01 Cl1 84.38(13) . . ?
C20 Re01 Cl1 175.63(15) . . ?
C20 Re01 N1 92.6(2) . . ?
C20 Re01 N2 92.1(2) . . ?
C20 Re01 C18 92.1(3) . . ?
C20 Re01 C19 90.7(3) . . ?
C18 Re01 Cl1 91.3(2) . . ?
C18 Re01 N1 175.3(3) . . ?
C18 Re01 N2 103.52(14) . . ?
C19 Re01 Cl1 92.4(3) . . ?
C19 Re01 N1 95.46(15) . . ?
C19 Re01 N2 170.67(17) . . ?
C19 Re01 C18 85.28(18) . . ?
C1 N1 Re01 124.2(3) . . ?
C5 N1 Re01 116.0(2) . . ?
C5 N1 C1 119.7(3) . . ?
C6 N2 Re01 114.6(2) . . ?
C10 N2 Re01 128.1(3) . . ?
C10 N2 C6 117.2(3) . . ?
O3 C20 Re01 178.7(6) . . ?
H11A C11 H11B 108.1 . . ?
C10 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
C10 C11 C12 110.2(3) . . ?
C12 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.2(4) . . ?
C2 C1 H1 118.4 . . ?
N2 C6 C5 115.4(3) . . ?
C7 C6 N2 122.6(3) . . ?
C7 C6 C5 121.9(4) . . ?
N2 C10 C11 120.0(3) . . ?
N2 C10 C9 121.7(4) . . ?
C9 C10 C11 118.3(4) . . ?
O1 C18 Re01 175.5(4) . . ?
C1 C2 C2 122.8(2) . 4_544 ?
C3 C2 C1 117.3(4) . . ?
C3 C2 C2 120.0(3) . 4_544 ?
N1 C5 C6 118.0(3) . . ?
N1 C5 C4 120.2(4) . . ?
C4 C5 C6 121.8(3) . . ?
C11 C12 H12 115.3 . . ?
C13 C12 C11 111.3(4) . . ?
C13 C12 H12 115.3 . . ?
C13 C12 C15 88.3(4) . . ?
C15 C12 C11 108.4(4) . . ?
C15 C12 H12 115.3 . . ?
O2 C19 Re01 177.1(8) . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.6(4) . . ?
C8 C7 H7 120.2 . . ?
C10 C9 C14 116.5(4) . . ?
C8 C9 C10 119.9(4) . . ?
C8 C9 C14 123.6(4) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 119.0(4) . . ?
C9 C8 H8 120.5 . . ?
C9 C14 H14 116.3 . . ?
C9 C14 C13 109.2(4) . . ?
C9 C14 C15 107.6(4) . . ?
C13 C14 H14 116.3 . . ?
C15 C14 H14 116.3 . . ?
C15 C14 C13 87.5(4) . . ?
C12 C13 C14 84.7(4) . . ?
C16 C13 C12 120.3(4) . . ?
C16 C13 C14 118.6(4) . . ?
C16 C13 C17 109.0(5) . . ?
C17 C13 C12 112.0(5) . . ?
C17 C13 C14 110.3(5) . . ?
C12 C15 H15A 114.3 . . ?
C12 C15 H15B 114.3 . . ?
C14 C15 C12 86.1(4) . . ?
C14 C15 H15A 114.3 . . ?
C14 C15 H15B 114.3 . . ?
H15A C15 H15B 111.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.6(4) . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 119.8(4) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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
Re01 N1 C1 C2 -175.5(5) . . . . ?
Re01 N1 C5 C6 -4.3(9) . . . . ?
Re01 N1 C5 C4 177.0(7) . . . . ?
Re01 N2 C6 C5 5.9(7) . . . . ?
Re01 N2 C6 C7 -177.2(5) . . . . ?
Re01 N2 C10 C11 -0.4(7) . . . . ?
Re01 N2 C10 C9 178.8(3) . . . . ?
N1 C1 C2 C2 -179.2(7) . . . 4_544 ?
N1 C1 C2 C3 1.5(11) . . . . ?
N1 C5 C4 C3 -4.0(15) . . . . ?
N2 C6 C5 N1 -1.1(10) . . . . ?
N2 C6 C5 C4 177.5(8) . . . . ?
N2 C6 C7 C8 -0.8(10) . . . . ?
N2 C10 C9 C8 -3.6(7) . . . . ?
N2 C10 C9 C14 177.5(4) . . . . ?
C11 C10 C9 C8 175.6(5) . . . . ?
C11 C10 C9 C14 -3.3(6) . . . . ?
C11 C12 C13 C14 82.2(4) . . . . ?
C11 C12 C13 C16 -38.0(6) . . . . ?
C11 C12 C13 C17 -168.1(5) . . . . ?
C11 C12 C15 C14 -84.2(4) . . . . ?
C1 N1 C5 C6 178.5(6) . . . . ?
C1 N1 C5 C4 -0.2(11) . . . . ?
C1 C2 C3 C4 -5.6(13) . . . . ?
C6 N2 C10 C11 -176.0(5) . . . . ?
C6 N2 C10 C9 3.2(7) . . . . ?
C6 C5 C4 C3 177.4(9) . . . . ?
C6 C7 C8 C9 0.4(9) . . . . ?
C10 N2 C6 C5 -178.0(5) . . . . ?
C10 N2 C6 C7 -1.0(9) . . . . ?
C10 C11 C12 C13 -49.2(6) . . . . ?
C10 C11 C12 C15 46.3(6) . . . . ?
C10 C9 C8 C7 1.7(8) . . . . ?
C10 C9 C14 C13 48.7(6) . . . . ?
C10 C9 C14 C15 -44.8(6) . . . . ?
C2 C2 C3 C4 175.1(9) 4_544 . . . ?
C2 C3 C4 C5 6.9(16) . . . . ?
C5 N1 C1 C2 1.4(10) . . . . ?
C5 C6 C7 C8 176.0(6) . . . . ?
C12 C11 C10 N2 -178.3(5) . . . . ?
C12 C11 C10 C9 2.5(6) . . . . ?
C7 C6 C5 N1 -178.1(7) . . . . ?
C7 C6 C5 C4 0.6(13) . . . . ?
C9 C14 C13 C12 -80.6(4) . . . . ?
C9 C14 C13 C16 41.2(6) . . . . ?
C9 C14 C13 C17 167.8(5) . . . . ?
C9 C14 C15 C12 82.3(4) . . . . ?
C8 C9 C14 C13 -130.2(5) . . . . ?
C8 C9 C14 C15 136.3(5) . . . . ?
C14 C9 C8 C7 -179.5(5) . . . . ?
C13 C12 C15 C14 27.7(4) . . . . ?
C13 C14 C15 C12 -27.1(3) . . . . ?
C15 C12 C13 C14 -26.9(3) . . . . ?
C15 C12 C13 C16 -147.1(5) . . . . ?
C15 C12 C13 C17 82.8(5) . . . . ?
C15 C14 C13 C12 27.2(3) . . . . ?
C15 C14 C13 C16 149.0(5) . . . . ?
C15 C14 C13 C17 -84.4(5) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 142 electrons were 
found in a volume of 870Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[CH2Cl2] per Formula Unit 
which account for 168 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 -0.344 435.4 70.8 '2 EtOH,2 H2O'
2 0.500 0.000 -0.981 435.4 70.8 '2 EtOH,2 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 'on loop with oil'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ATE454
_database_code_depnum_ccdc_archive 'CCDC 2310575'
loop_
_audit_author_name
_audit_author_address
'Aurelien Crochet'
;University of Fribourg, Chemistry Department
Switzerland
;
_audit_update_record             
;
2024-06-27 deposited with the CCDC.	2024-07-18 downloaded from the CCDC.
;
_audit_creation_date             2024-06-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
loop_
_audit_author_email
atena.solea@epfl.ch
_chemical_formula_moiety         'C40 H34 Cl2 N4 O6 Re2, 2[H2O]'
_chemical_formula_sum            'C40 H38 Cl2 N4 O8 Re2'
_chemical_formula_weight         1146.088
_chemical_absolute_configuration syn
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01788 0.00908 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cl 0.36457 0.70365 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.03110 0.01806 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.04960 0.03234 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Re -5.08067 5.90891 28.76210 15.71890 14.55640 5.44174 1.67191 9.09227 0.35050
52.08610 10.47200 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           ' C 2c 2'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,-y,-z
3 -x,y,-z+1/2
4 -x,-y,z+1/2
5 x+1/2,y+1/2,z
6 x+1/2,-y+1/2,-z
7 -x+1/2,y+1/2,-z+1/2
8 -x+1/2,-y+1/2,z+1/2

_symmetry_Int_Tables_number      20
_cell_length_a                   19.7136(5)
_cell_length_b                   25.7034(7)
_cell_length_c                   8.5965(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4355.90(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    51810
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      68.43
_cell_measurement_theta_min      4.49
_exptl_absorpt_coefficient_mu    12.271
_exptl_absorpt_correction_T_max  0.1534
_exptl_absorpt_correction_T_min  0.0165
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_description       block
_exptl_crystal_F_000             2188.550
_exptl_crystal_recrystallization_method 'crystallized on'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.08
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_Laue_measured_fraction_full 0.9824
_diffrn_reflns_Laue_measured_fraction_max 0.9824
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            14971
_diffrn_reflns_point_group_measured_fraction_full 0.9622
_diffrn_reflns_point_group_measured_fraction_max 0.9622
_diffrn_reflns_theta_full        67.4450
_diffrn_reflns_theta_max         67.44
_diffrn_reflns_theta_min         4.49
_diffrn_ambient_temperature      200(2)
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'Dectris Pilatus 300K'
_diffrn_measured_fraction_theta_full 0.9824
_diffrn_measured_fraction_theta_max 0.9824
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Primux 100 micro'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.936
_reflns_limit_h_max              23
_reflns_limit_h_min              -23
_reflns_limit_k_max              30
_reflns_limit_k_min              -30
_reflns_limit_l_max              10
_reflns_limit_l_min              -10
_reflns_number_gt                3753
_reflns_number_total             3789
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.8941
_refine_diff_density_min         -0.9389
_refine_diff_density_rms         0.0886
_refine_ls_abs_structure_details 
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.010(4)
_refine_ls_d_res_high            0.8348
_refine_ls_d_res_low             9.8568
_refine_ls_goodness_of_fit_ref   1.0708
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    28
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3789
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0334
_refine_ls_restrained_S_all      1.0708
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0538P)²+15.6087P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0905
_refine_special_details          
;
water molecules were squeezed
Re atom was refine anharmonically
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C14(H14)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11a,H11b), C13(H13a,H13b)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C7(H7), C8(H8)
2.d Idealised Me refined as rotating group:
 C16(H16a,H16b,H16c), C17(H17a,H17b,H17c)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
Re1 Re 0.68141(3) 0.65717(3) 0.49558(11) 0.0536(6) Uani 1.000000 .
Cl1 Cl 0.65929(12) 0.66398(12) 0.7746(2) 0.0862(7) Uani 1.000000 .
O1 O 0.6959(4) 0.6500(3) 0.1451(8) 0.098(2) Uani 1.000000 .
O2 O 0.7785(3) 0.5656(2) 0.5347(12) 0.098(3) Uani 1.000000 .
O3 O 0.8112(2) 0.72240(19) 0.5297(9) 0.0746(17) Uani 1.000000 .
N1 N 0.5892(2) 0.61026(17) 0.4864(9) 0.0466(11) Uani 1.000000 .
N2 N 0.5976(2) 0.71492(19) 0.4738(7) 0.0456(12) Uani 1.000000 .
C1 C 0.5885(3) 0.5582(2) 0.4991(14) 0.0583(14) Uani 1.000000 .
H1 H 0.6307(3) 0.5407(2) 0.5102(14) 0.0700(17) Uiso 1.000000 R
C2 C 0.5306(3) 0.5288(2) 0.4969(13) 0.0637(16) Uani 1.000000 .
C3 C 0.4701(4) 0.5556(3) 0.4740(18) 0.094(4) Uani 1.000000 .
H3 H 0.4296(4) 0.5376(3) 0.4472(18) 0.113(4) Uiso 1.000000 R
C4 C 0.4702(3) 0.6098(3) 0.492(3) 0.117(5) Uani 1.000000 .
H4 H 0.4287(3) 0.6280(3) 0.505(3) 0.140(5) Uiso 1.000000 R
C5 C 0.5302(3) 0.6364(2) 0.4892(13) 0.0576(16) Uani 1.000000 .
C6 C 0.5343(3) 0.6933(2) 0.4817(11) 0.0554(16) Uani 1.000000 .
C7 C 0.4759(3) 0.7230(2) 0.4805(12) 0.0626(18) Uani 1.000000 .
H7 H 0.4325(3) 0.7070(2) 0.4869(12) 0.075(2) Uiso 1.000000 R
C8 C 0.4816(3) 0.7767(2) 0.4698(9) 0.0557(17) Uani 1.000000 .
H8 H 0.4422(3) 0.7979(2) 0.4680(9) 0.067(2) Uiso 1.000000 R
C9 C 0.5445(3) 0.7986(2) 0.4620(7) 0.0484(15) Uani 1.000000 .
C10 C 0.6018(3) 0.7669(2) 0.4672(8) 0.0504(16) Uani 1.000000 .
C11 C 0.6710(3) 0.7933(2) 0.4684(11) 0.060(2) Uani 1.000000 .
H11a H 0.6944(3) 0.7858(2) 0.5678(11) 0.072(2) Uiso 1.000000 R
H11b H 0.6992(3) 0.7794(2) 0.3826(11) 0.072(2) Uiso 1.000000 R
C12 C 0.6630(4) 0.8524(3) 0.4492(9) 0.0589(17) Uani 1.000000 .
H12 H 0.7066(4) 0.8722(3) 0.4447(9) 0.071(2) Uiso 1.000000 R
C13 C 0.6126(5) 0.8656(3) 0.3196(12) 0.072(2) Uani 1.000000 .
H13a H 0.6155(5) 0.9019(3) 0.2812(12) 0.087(3) Uiso 1.000000 R
H13b H 0.6116(5) 0.8403(3) 0.2329(12) 0.087(3) Uiso 1.000000 R
C14 C 0.5574(3) 0.8566(3) 0.4454(9) 0.0560(17) Uani 1.000000 .
H14 H 0.5160(3) 0.8789(3) 0.4365(9) 0.067(2) Uiso 1.000000 R
C15 C 0.6101(4) 0.8737(3) 0.5719(11) 0.065(2) Uani 1.000000 .
C16 C 0.6077(5) 0.8515(3) 0.7311(10) 0.0666(19) Uani 1.000000 .
H16a H 0.607(3) 0.8134(3) 0.7248(10) 0.100(3) Uiso 1.000000 GR
H16b H 0.6477(18) 0.863(2) 0.790(3) 0.100(3) Uiso 1.000000 GR
H16c H 0.5666(17) 0.864(2) 0.784(3) 0.100(3) Uiso 1.000000 GR
C17 C 0.6137(5) 0.9326(3) 0.5859(12) 0.076(2) Uani 1.000000 .
H17a H 0.655(2) 0.9424(3) 0.643(7) 0.114(4) Uiso 1.000000 GR
H17b H 0.615(4) 0.9481(3) 0.4817(12) 0.114(4) Uiso 1.000000 GR
H17c H 0.574(2) 0.9453(4) 0.642(8) 0.114(4) Uiso 1.000000 GR
C18 C 0.6914(3) 0.6528(3) 0.2739(8) 0.0565(16) Uani 1.000000 .
C19 C 0.7420(3) 0.5999(3) 0.5175(14) 0.065(2) Uani 1.000000 .
C20 C 0.7613(3) 0.6999(2) 0.5211(11) 0.0555(17) Uani 1.000000 .

loop_
_atom_site_anharm_GC_C_label
_atom_site_anharm_GC_C_111
_atom_site_anharm_GC_C_112
_atom_site_anharm_GC_C_113
_atom_site_anharm_GC_C_122
_atom_site_anharm_GC_C_123
_atom_site_anharm_GC_C_133
_atom_site_anharm_GC_C_222
_atom_site_anharm_GC_C_223
_atom_site_anharm_GC_C_233
_atom_site_anharm_GC_C_333
Re1 0.000000032(19) -0.000000017(7) -0.00000006(3) -0.000000013(5)
-0.00000014(8) -0.00000009(6) -0.000000021(8) 0.000000007(16) -0.00000027(5)
-0.0000011(4)

loop_
_atom_site_anharm_GC_D_label
_atom_site_anharm_GC_D_1111
_atom_site_anharm_GC_D_1112
_atom_site_anharm_GC_D_1113
_atom_site_anharm_GC_D_1122
_atom_site_anharm_GC_D_1123
_atom_site_anharm_GC_D_1133
_atom_site_anharm_GC_D_1222
_atom_site_anharm_GC_D_1223
_atom_site_anharm_GC_D_1233
_atom_site_anharm_GC_D_1333
_atom_site_anharm_GC_D_2222
_atom_site_anharm_GC_D_2223
_atom_site_anharm_GC_D_2233
_atom_site_anharm_GC_D_2333
_atom_site_anharm_GC_D_3333
Re1 0.0000000254(17) -0.0000000001(3) 0.000000001(2) 0.0000000018(2)
0.0000000021(8) 0.000000026(3) -0.00000000049(17) -0.0000000014(7)
0.0000000011(10) -0.000000013(13) 0.0000000006(4) 0.0000000011(9)
0.0000000155(14) 0.000000016(10) 0.00000109(7)


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 Cl1 2.444(2) . ?
Re1 N1 2.183(4) . ?
Re1 N2 2.228(5) . ?
Re1 C18 1.919(7) . ?
Re1 C19 1.906(7) . ?
Re1 C20 1.933(7) . ?
O1 C18 1.114(10) . ?
O2 C19 1.147(8) . ?
O3 C20 1.143(8) . ?
N1 C1 1.343(7) . ?
N1 C5 1.341(7) . ?
N2 C6 1.369(8) . ?
N2 C10 1.340(8) . ?
C1 H1 0.9500 . ?
C1 C2 1.369(8) . ?
C2 C2 1.483(11) 2_566 ?
C2 C3 1.392(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.401(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.366(8) . ?
C5 C6 1.467(8) . ?
C6 C7 1.383(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.386(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.363(9) . ?
C9 C10 1.394(9) . ?
C9 C14 1.520(9) . ?
C10 C11 1.524(8) . ?
C11 H11a 0.9900 . ?
C11 H11b 0.9900 . ?
C11 C12 1.535(9) . ?
C12 H12 1.0000 . ?
C12 C13 1.531(12) . ?
C12 C15 1.581(11) . ?
C13 H13a 0.9900 . ?
C13 H13b 0.9900 . ?
C13 C14 1.551(12) . ?
C14 H14 1.0000 . ?
C14 C15 1.567(11) . ?
C15 C16 1.483(12) . ?
C15 C17 1.521(10) . ?
C16 H16a 0.9800 . ?
C16 H16b 0.9800 . ?
C16 H16c 0.9800 . ?
C17 H17a 0.9800 . ?
C17 H17b 0.9800 . ?
C17 H17c 0.9800 . ?

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
N1 Re1 Cl1 85.8(2) . . ?
N2 Re1 Cl1 84.41(16) . . ?
N2 Re1 N1 75.38(18) . . ?
C18 Re1 Cl1 175.6(2) . . ?
C18 Re1 N1 91.0(3) . . ?
C18 Re1 N2 91.8(3) . . ?
C19 Re1 Cl1 94.0(4) . . ?
C19 Re1 N1 95.7(2) . . ?
C19 Re1 N2 171.0(2) . . ?
C19 Re1 C18 89.3(4) . . ?
C20 Re1 Cl1 89.6(3) . . ?
C20 Re1 N1 175.4(4) . . ?
C20 Re1 N2 103.6(2) . . ?
C20 Re1 C18 93.5(3) . . ?
C20 Re1 C19 85.2(3) . . ?
C1 N1 Re1 123.7(4) . . ?
C5 N1 Re1 116.4(4) . . ?
C5 N1 C1 119.3(5) . . ?
C6 N2 Re1 113.7(4) . . ?
C10 N2 Re1 128.5(4) . . ?
C10 N2 C6 117.6(5) . . ?
H1 C1 N1 118.1(3) . . ?
C2 C1 N1 123.8(5) . . ?
C2 C1 H1 118.1(3) . . ?
C2 C2 C1 123.4(3) 2_566 . ?
C3 C2 C1 116.4(5) . . ?
H3 C3 C2 120.9(4) . . ?
C4 C3 C2 118.3(7) . . ?
C4 C3 H3 120.9(5) . . ?
H4 C4 C3 120.1(4) . . ?
C5 C4 C3 119.8(6) . . ?
C5 C4 H4 120.1(4) . . ?
C4 C5 N1 120.0(5) . . ?
C6 C5 N1 116.8(5) . . ?
C6 C5 C4 123.1(5) . . ?
C5 C6 N2 117.2(5) . . ?
C7 C6 N2 122.3(5) . . ?
C7 C6 C5 120.5(5) . . ?
H7 C7 C6 120.6(3) . . ?
C8 C7 C6 118.9(6) . . ?
C8 C7 H7 120.6(4) . . ?
H8 C8 C7 120.4(4) . . ?
C9 C8 C7 119.2(6) . . ?
C9 C8 H8 120.4(4) . . ?
C10 C9 C8 119.7(6) . . ?
C14 C9 C8 124.2(6) . . ?
C14 C9 C10 116.1(6) . . ?
C9 C10 N2 122.2(6) . . ?
C11 C10 N2 120.0(5) . . ?
C11 C10 C9 117.8(5) . . ?
H11a C11 C10 109.6(4) . . ?
H11b C11 C10 109.6(4) . . ?
H11b C11 H11a 108.1 . . ?
C12 C11 C10 110.3(5) . . ?
C12 C11 H11a 109.6(4) . . ?
C12 C11 H11b 109.6(4) . . ?
H12 C12 C11 114.7(3) . . ?
C13 C12 C11 111.4(6) . . ?
C13 C12 H12 114.7(4) . . ?
C15 C12 C11 109.8(6) . . ?
C15 C12 H12 114.7(4) . . ?
C15 C12 C13 88.9(6) . . ?
H13a C13 C12 114.5(4) . . ?
H13b C13 C12 114.5(5) . . ?
H13b C13 H13a 111.6 . . ?
C14 C13 C12 85.1(6) . . ?
C14 C13 H13a 114.5(4) . . ?
C14 C13 H13b 114.5(4) . . ?
C13 C14 C9 109.2(6) . . ?
H14 C14 C9 115.7(4) . . ?
H14 C14 C13 115.7(4) . . ?
C15 C14 C9 108.7(5) . . ?
C15 C14 C13 88.7(6) . . ?
C15 C14 H14 115.7(4) . . ?
C14 C15 C12 83.0(6) . . ?
C16 C15 C12 120.2(7) . . ?
C16 C15 C14 120.8(7) . . ?
C17 C15 C12 111.5(7) . . ?
C17 C15 C14 111.4(7) . . ?
C17 C15 C16 108.2(7) . . ?
H16a C16 C15 109.5 . . ?
H16b C16 C15 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 C15 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?
H17a C17 C15 109.5 . . ?
H17b C17 C15 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 C15 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
O1 C18 Re1 178.6(7) . . ?
O2 C19 Re1 178.2(11) . . ?
O3 C20 Re1 174.8(6) . . ?

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
Re1 N1 C1 C2 178.4(9) . . . . ?
Re1 N1 C5 C4 -176.8(12) . . . . ?
Re1 N1 C5 C6 6.2(7) . . . . ?
Re1 N2 C6 C5 -5.2(6) . . . . ?
Re1 N2 C6 C7 175.8(7) . . . . ?
Re1 N2 C10 C9 -176.4(5) . . . . ?
Re1 N2 C10 C11 2.4(7) . . . . ?
N1 C1 C2 C2 176.8(13) . . . 2_566 ?
N1 C1 C2 C3 2.5(15) . . . . ?
N1 C5 C4 C3 -6.9(14) . . . . ?
N1 C5 C6 N2 -0.5(11) . . . . ?
N1 C5 C6 C7 178.6(10) . . . . ?
N2 C6 C5 C4 -177.5(13) . . . . ?
N2 C6 C7 C8 0.4(11) . . . . ?
N2 C10 C9 C8 2.7(9) . . . . ?
N2 C10 C9 C14 -176.6(7) . . . . ?
N2 C10 C11 C12 176.3(7) . . . . ?
C1 C2 C2 C1 -4.6(11) . . 2_566 2_566 ?
C1 C2 C2 C3 169.5(15) . . 2_566 2_566 ?
C1 C2 C3 C4 -14.7(15) . . . . ?
C2 C2 C3 C4 170.8(16) 2_566 . . . ?
C2 C3 C4 C5 17.2(16) . . . . ?
C3 C4 C5 C6 170.0(14) . . . . ?
C4 C5 C6 C7 1.6(16) . . . . ?
C5 C6 C7 C8 -178.6(10) . . . . ?
C6 C7 C8 C9 -0.5(11) . . . . ?
C7 C8 C9 C10 -1.0(10) . . . . ?
C7 C8 C9 C14 178.2(7) . . . . ?
C8 C9 C10 C11 -176.2(7) . . . . ?
C8 C9 C14 C13 -134.7(8) . . . . ?
C8 C9 C14 C15 130.0(8) . . . . ?
C9 C10 C11 C12 -4.9(7) . . . . ?
C9 C14 C13 C12 -80.9(6) . . . . ?
C9 C14 C15 C12 82.2(6) . . . . ?
C9 C14 C15 C16 -38.8(7) . . . . ?
C9 C14 C15 C17 -167.4(6) . . . . ?
C10 C11 C12 C13 -45.3(8) . . . . ?
C10 C11 C12 C15 51.5(7) . . . . ?
C11 C12 C13 C14 82.6(7) . . . . ?
C11 C12 C15 C14 -84.3(6) . . . . ?
C11 C12 C15 C16 37.4(7) . . . . ?
C11 C12 C15 C17 165.4(7) . . . . ?
C12 C13 C14 C15 28.5(5) . . . . ?
C12 C15 C14 C13 -27.7(6) . . . . ?
C13 C14 C15 C16 -148.7(6) . . . . ?
C13 C14 C15 C17 82.7(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 -0.875 390.8 66.2 '4 water'
2 0.500 0.000 -0.573 390.8 66.2 '4 water'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_exptl_crystal_mounting_method 'on loop with oil'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_dcm_etoh_pe
_database_code_depnum_ccdc_archive 'CCDC 2310580'
loop_
_audit_author_name
_audit_author_address
'Aurelien Crochet'
;University of Fribourg, Chemistry Department
Switzerland
;
_audit_update_record             
;
2024-06-27 deposited with the CCDC.	2024-07-18 downloaded from the CCDC.
;
_audit_creation_date             2023-10-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2017/1
loop_
_audit_author_email
atena.solea@epfl.ch
aurelien.crochet@unifr.ch
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H34 Cl2 N4 O6 Re2, 2[C2H6O]'
_chemical_formula_sum            'C44 H46 Cl2 N4 O8 Re2'
_chemical_formula_weight         1202.15
_chemical_absolute_configuration syn
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   12.0797(3)
_cell_length_b                   14.3295(3)
_cell_length_c                   14.5093(3)
_cell_angle_alpha                116.153(2)
_cell_angle_beta                 95.311(2)
_cell_angle_gamma                91.952(2)
_cell_volume                     2236.81(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    104377
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      69.92
_cell_measurement_theta_min      3.61
_shelx_estimated_absorpt_T_max   0.488
_shelx_estimated_absorpt_T_min   0.352
_exptl_absorpt_coefficient_mu    11.980
_exptl_absorpt_correction_T_max  0.4314
_exptl_absorpt_correction_T_min  0.2668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1172
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
15 0 -2 0.3253
21 16 30 0.1831
4 -12 15 0.1499
9 5 -30 0.1893
6 19 -30 0.1522
2 30 -21 0.1580
-1 30 20 0.1592
0 -1 5 0.1534
-1 -19 30 0.1564
-6 -15 8 0.2163
-17 -30 -14 0.2045
-21 5 -30 0.2017
-12 23 -30 0.1650
-8 15 8 0.1709
-1 -30 14 0.1197
4 -30 -17 0.1662
-1 0 -10 0.1594

_exptl_crystal_recrystallization_method 
'crystallized by diffusion of DCM, ethanol and petroleum ether'
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            64439
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         69.132
_diffrn_reflns_theta_min         5.079
_diffrn_ambient_temperature      250(2)
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
 6310 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  180
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Primux 100 micro'
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_diffrn_special_details          ?
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.979
_reflns_Friedel_fraction_max     0.967
_reflns_number_gt                10649
_reflns_number_total             11433
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.1, Darmstadt 2022
;
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         3.038
_refine_diff_density_min         -1.534
_refine_diff_density_rms         0.184
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.17(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     794
_refine_ls_number_reflns         11433
_refine_ls_number_restraints     168
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0666
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1359P)²+8.2332P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1903
_refine_ls_wR_factor_ref         0.1954
_refine_special_details          
;
refined as inversion twin
contraints and restraints were applied
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.83(2)
 0.17(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C22-C23
 1.44 with sigma of 0.05
4. Rigid bond restraints
 C2, C3, C4, C5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N3, C18, C19, C20, C21, C22
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C43, C44, C45, C46, C47, C48
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C60, C65, C66
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Uiso/Uaniso restraints and constraints
N3 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002 within 2A
C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
C60 \\sim C65 \\sim C66: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
Uanis(C50) = Uanis(C51) = Uanis(C34) = Uanis(C30) = Uanis(C13) = Uanis(C17) =
Uanis(C68) = Uanis(C67)
Uanis(C74) = Uanis(C73) = Uanis(C71) = Uanis(C70)
Uanis(C8) = Uanis(C7) = Uanis(C4) = Uanis(C3) = Uanis(C20) = Uanis(C21) =
Uanis(C24) = Uanis(C25) = Uanis(C42) = Uanis(C41) = Uanis(C38) = Uanis(C37) =
Uanis(C54) = Uanis(C55) = Uanis(C58) = Uanis(C59)
6. Rigid body (RIGU) restrains
 N2, C1, C2, C3, C4, C5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
7.a Everything fixed:
 H17A, H17B, H17C, H34A, H34B, H34C
7.b Ternary CH refined with riding coordinates:
 C12(H12), C14(H14), C29(H29), C31(H31), C46(H46), C48(H48), C63(H63), C65(H65)
7.c Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C13(H13A,H13B), C28(H28A,H28B), C30(H30A,H30B), C45(H45A,
 H45B), C47(H47A,H47B), C62(H62A,H62B), C64(H64A,H64B)
7.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C7(H7), C8(H8), C18(H18), C20(H20), C21(H21),
 C24(H24), C25(H25), C41(H41), C42(H42), C35(H35), C37(H37), C38(H38), C52(H52),
  C54(H54), C55(H55), C58(H58), C59(H59)
7.e Fitted hexagon refined as free rotating group:
 N2(C1,C2,C3,C4,C5), C10(N1,C6,C7,C8,C9), N5(C40,C41,C42,C43,C44)
7.f Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C33(H33A,H33B,H33C), C50(H50A,H50B,H50C), C51(H51A,H51B,
 H51C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.30622(7) 1.28932(6) 0.81659(6) 0.0567(3) Uani 1 1 d . . . . .
Re2 Re 0.30454(7) 0.67300(6) 0.50995(6) 0.0586(3) Uani 1 1 d . . . . .
Cl1 Cl 0.1128(6) 0.6491(6) 0.5435(5) 0.0727(18) Uani 1 1 d . . . . .
Cl2 Cl 0.1171(6) 1.2555(5) 0.8579(5) 0.0654(16) Uani 1 1 d . . . . .
O1 O 0.5356(15) 1.3286(15) 0.7597(15) 0.075(5) Uani 1 1 d . . . . .
O2 O 0.3924(16) 1.4085(18) 1.0444(13) 0.088(6) Uani 1 1 d . . . . .
O3 O 0.396(2) 1.1029(17) 0.836(2) 0.122(9) Uani 1 1 d . . . . .
O4 O 0.377(3) 0.8500(14) 0.7217(15) 0.113(9) Uani 1 1 d . . . . .
O5 O 0.381(2) 0.5359(14) 0.6115(13) 0.104(8) Uani 1 1 d . . . . .
O12 O 0.5431(14) 0.6943(18) 0.4557(17) 0.086(6) Uani 1 1 d . . . . .
N2 N 0.2244(11) 1.2017(10) 0.6584(8) 0.055(4) Uani 1 1 d G . . . .
C1 C 0.2235(12) 1.0940(10) 0.6021(10) 0.060(4) Uani 1 1 d G . . . .
H1 H 0.266604 1.055995 0.628623 0.071 Uiso 1 1 calc R U . . .
C2 C 0.1590(15) 1.0427(8) 0.5066(9) 0.063(4) Uani 1 1 d G U . . .
C3 C 0.0953(13) 1.0990(10) 0.4673(9) 0.0687(7) Uani 1 1 d G U . . .
H3 H 0.051602 1.064238 0.402743 0.082 Uiso 1 1 calc R U . . .
C4 C 0.0961(13) 1.2066(10) 0.5236(10) 0.0687(7) Uani 1 1 d G U . . .
H4 H 0.053020 1.244621 0.497088 0.082 Uiso 1 1 calc R U . . .
C5 C 0.1607(13) 1.2579(8) 0.6191(9) 0.054(4) Uani 1 1 d G U . . .
N3 N 0.227(2) 0.7675(17) 0.4430(16) 0.0681(10) Uani 1 1 d . U . . .
N4 N 0.2442(15) 0.5591(13) 0.3467(12) 0.050(4) Uani 1 1 d . . . . .
C10 C 0.2144(12) 1.5120(9) 0.8506(7) 0.063(5) Uani 1 1 d G . . . .
N1 N 0.2175(11) 1.4074(9) 0.7822(9) 0.053(4) Uani 1 1 d G . . . .
C6 C 0.1648(13) 1.3685(7) 0.6816(8) 0.056(5) Uani 1 1 d G . . . .
C7 C 0.1090(13) 1.4342(10) 0.6494(7) 0.0687(7) Uani 1 1 d G . . . .
H7 H 0.073364 1.407926 0.581423 0.082 Uiso 1 1 calc R U . . .
C8 C 0.1059(13) 1.5388(9) 0.7178(10) 0.0687(7) Uani 1 1 d G . . . .
H8 H 0.068157 1.583265 0.696029 0.082 Uiso 1 1 calc R U . . .
C9 C 0.1586(13) 1.5777(7) 0.8184(9) 0.064(5) Uani 1 1 d G . . . .
C11 C 0.2748(17) 1.5544(14) 0.9560(13) 0.052(4) Uani 1 1 d . . . . .
H11A H 0.355354 1.551528 0.952507 0.063 Uiso 1 1 calc R U . . .
H11B H 0.251908 1.512679 0.990480 0.063 Uiso 1 1 calc R U . . .
C12 C 0.247(2) 1.671(2) 1.0192(16) 0.077(7) Uani 1 1 d . . . . .
H12 H 0.277133 1.705300 1.093281 0.092 Uiso 1 1 calc R U . . .
C13 C 0.112(3) 1.671(3) 0.995(3) 0.096(3) Uani 1 1 d . . . . .
H13A H 0.069967 1.604685 0.979035 0.115 Uiso 1 1 calc R U . . .
H13B H 0.078994 1.730806 1.045787 0.115 Uiso 1 1 calc R U . . .
C14 C 0.146(2) 1.6831(17) 0.8993(17) 0.073(6) Uani 1 1 d . . . . .
H14 H 0.101419 1.728243 0.877637 0.088 Uiso 1 1 calc R U . . .
C15 C 0.269(2) 1.7321(18) 0.961(2) 0.076(6) Uani 1 1 d . . . . .
C16 C 0.373(2) 1.713(2) 0.905(2) 0.088(8) Uani 1 1 d . . . . .
H16A H 0.438917 1.737637 0.956103 0.133 Uiso 1 1 calc R U . . .
H16B H 0.372329 1.751371 0.864157 0.133 Uiso 1 1 calc R U . . .
H16C H 0.374286 1.639482 0.860882 0.133 Uiso 1 1 calc R U . . .
C17 C 0.273(3) 1.854(2) 1.035(2) 0.096(3) Uani 1 1 d . . . . .
H17A H 0.215930 1.866280 1.079130 0.143 Uiso 1 1 d . U . . .
H17B H 0.264010 1.890640 0.994630 0.143 Uiso 1 1 d . U . . .
H17C H 0.345230 1.875630 1.076890 0.143 Uiso 1 1 d . U . . .
C18 C 0.222(3) 0.871(2) 0.4913(19) 0.0681(10) Uani 1 1 d . U . . .
H18 H 0.260730 0.906378 0.558318 0.082 Uiso 1 1 calc R U . . .
C19 C 0.165(2) 0.934(2) 0.4520(18) 0.0683(10) Uani 1 1 d . U . . .
C20 C 0.108(2) 0.8678(19) 0.3460(17) 0.0687(7) Uani 1 1 d . U . . .
H20 H 0.068550 0.899778 0.310468 0.082 Uiso 1 1 calc R U . . .
C21 C 0.112(2) 0.7632(19) 0.2993(18) 0.0687(7) Uani 1 1 d . U . . .
H21 H 0.069959 0.723337 0.234561 0.082 Uiso 1 1 calc R U . . .
C22 C 0.174(2) 0.7154(19) 0.3444(18) 0.0684(9) Uani 1 1 d D U . . .
C23 C 0.182(2) 0.5963(16) 0.2902(15) 0.059(6) Uani 1 1 d D . . . .
C24 C 0.139(2) 0.5387(19) 0.1901(17) 0.0687(7) Uani 1 1 d . . . . .
H24 H 0.099127 0.570482 0.154406 0.082 Uiso 1 1 calc R U . . .
C25 C 0.153(2) 0.4354(18) 0.1412(17) 0.0687(7) Uani 1 1 d . . . . .
H25 H 0.118918 0.393747 0.073305 0.082 Uiso 1 1 calc R U . . .
C26 C 0.2188(18) 0.3927(15) 0.1945(15) 0.058(5) Uani 1 1 d . . . . .
C27 C 0.255(2) 0.4546(18) 0.2966(15) 0.061(5) Uani 1 1 d . . . . .
C28 C 0.3227(18) 0.409(2) 0.3590(15) 0.068(6) Uani 1 1 d . . . . .
H28A H 0.395919 0.447772 0.386826 0.082 Uiso 1 1 calc R U . . .
H28B H 0.283790 0.413693 0.417218 0.082 Uiso 1 1 calc R U . . .
C29 C 0.3372(19) 0.2965(18) 0.290(2) 0.074(6) Uani 1 1 d . . . . .
H29 H 0.381521 0.260280 0.323387 0.089 Uiso 1 1 calc R U . . .
C30 C 0.367(3) 0.280(3) 0.188(2) 0.096(3) Uani 1 1 d . . . . .
H30A H 0.397447 0.213094 0.150014 0.115 Uiso 1 1 calc R U . . .
H30B H 0.415491 0.337770 0.190919 0.115 Uiso 1 1 calc R U . . .
C31 C 0.242(2) 0.2821(17) 0.1518(16) 0.077(7) Uani 1 1 d . . . . .
H31 H 0.216982 0.238219 0.077495 0.092 Uiso 1 1 calc R U . . .
C32 C 0.221(2) 0.235(2) 0.2251(17) 0.072(6) Uani 1 1 d . . . . .
C33 C 0.106(2) 0.2610(19) 0.276(2) 0.083(8) Uani 1 1 d . . . . .
H33A H 0.102352 0.230832 0.324025 0.124 Uiso 1 1 calc R U . . .
H33B H 0.043652 0.232089 0.222374 0.124 Uiso 1 1 calc R U . . .
H33C H 0.104343 0.336088 0.313120 0.124 Uiso 1 1 calc R U . . .
C34 C 0.224(3) 0.114(2) 0.171(2) 0.096(3) Uani 1 1 d . . . . .
H34A H 0.175970 0.078300 0.107760 0.143 Uiso 1 1 d . U . . .
H34B H 0.186720 0.082820 0.218180 0.143 Uiso 1 1 d . U . . .
H34C H 0.294190 0.086170 0.166500 0.143 Uiso 1 1 d . U . . .
C69 C 0.439(2) 1.316(2) 0.781(2) 0.067(7) Uani 1 1 d . . . . .
C70 C 0.366(2) 1.3648(19) 0.958(2) 0.071(4) Uani 1 1 d . . . . .
C71 C 0.362(2) 1.1672(19) 0.827(2) 0.071(4) Uani 1 1 d . . . . .
C72 C 0.449(2) 0.687(2) 0.477(2) 0.072(8) Uani 1 1 d . . . . .
C73 C 0.341(2) 0.7895(18) 0.6458(19) 0.071(4) Uani 1 1 d . . . . .
C74 C 0.356(3) 0.583(2) 0.572(2) 0.071(4) Uani 1 1 d . . . . .
Re3 Re -0.32555(7) 0.68596(6) 0.16915(6) 0.0608(3) Uani 1 1 d . . . . .
Re4 Re -0.30992(7) 1.30758(6) 0.46357(6) 0.0588(3) Uani 1 1 d . . . . .
Cl3 Cl -0.1397(7) 0.6998(7) 0.1146(6) 0.084(2) Uani 1 1 d . . . . .
Cl4 Cl -0.1172(7) 1.3081(6) 0.4166(6) 0.0741(17) Uani 1 1 d . . . . .
O6 O -0.543(3) 0.661(3) 0.238(3) 0.160(14) Uani 1 1 d . . . . .
O7 O -0.411(2) 0.8701(17) 0.1360(18) 0.110(8) Uani 1 1 d . . . . .
O8 O -0.4317(17) 0.5597(14) -0.0602(14) 0.083(5) Uani 1 1 d . . . . .
O9 O -0.532(2) 1.304(2) 0.534(2) 0.103(8) Uani 1 1 d . . . . .
O10 O -0.3999(17) 1.1186(17) 0.2529(14) 0.088(6) Uani 1 1 d . . . . .
O11 O -0.3967(15) 1.4345(15) 0.3532(13) 0.078(5) Uani 1 1 d . . . . .
N5 N -0.2504(10) 0.5705(9) 0.2109(10) 0.056(4) Uani 1 1 d G . . . .
C40 C -0.1755(12) 0.6158(8) 0.3007(9) 0.063(6) Uani 1 1 d G . . . .
C41 C -0.1128(12) 0.5533(11) 0.3323(9) 0.0687(7) Uani 1 1 d G . . . .
H41 H -0.062148 0.583862 0.392973 0.082 Uiso 1 1 calc R U . . .
C42 C -0.1250(13) 0.4455(10) 0.2742(11) 0.0687(7) Uani 1 1 d G . . . .
H42 H -0.082583 0.403163 0.295565 0.082 Uiso 1 1 calc R U . . .
C43 C -0.1999(14) 0.4002(8) 0.1844(11) 0.073(2) Uani 1 1 d G U . . .
C44 C -0.2626(12) 0.4627(10) 0.1528(9) 0.073(2) Uani 1 1 d G U . . .
N6 N -0.2430(19) 0.7778(15) 0.3236(13) 0.072(6) Uani 1 1 d . . . . .
N7 N -0.2377(15) 1.2186(13) 0.5377(13) 0.048(4) Uani 1 1 d . . . . .
N8 N -0.2313(16) 1.4249(16) 0.6185(14) 0.057(4) Uani 1 1 d . . . . .
C35 C -0.244(3) 0.8786(17) 0.3755(18) 0.079(8) Uani 1 1 d . . . . .
H35 H -0.288358 0.913118 0.346030 0.095 Uiso 1 1 calc R U . . .
C36 C -0.1815(18) 0.9398(16) 0.4731(16) 0.063(6) Uani 1 1 d . . . . .
C37 C -0.110(2) 0.8869(17) 0.5118(16) 0.0687(7) Uani 1 1 d . . . . .
H37 H -0.062240 0.923127 0.573730 0.082 Uiso 1 1 calc R U . . .
C38 C -0.112(2) 0.7814(18) 0.4570(16) 0.0687(7) Uani 1 1 d . . . . .
H38 H -0.069426 0.743995 0.484512 0.082 Uiso 1 1 calc R U . . .
C39 C -0.174(2) 0.7290(17) 0.3638(16) 0.063(5) Uani 1 1 d . . . . .
C45 C -0.337(2) 0.4150(18) 0.055(2) 0.073(2) Uani 1 1 d . U . . .
H45A H -0.312894 0.441140 0.007821 0.087 Uiso 1 1 calc R U . . .
H45B H -0.413179 0.435273 0.068781 0.087 Uiso 1 1 calc R U . . .
C46 C -0.339(2) 0.2965(18) 0.005(2) 0.073(2) Uani 1 1 d . U . . .
H46 H -0.390871 0.257797 -0.059111 0.088 Uiso 1 1 calc R U . . .
C47 C -0.353(2) 0.2680(19) 0.101(2) 0.073(2) Uani 1 1 d . U . . .
H47A H -0.392338 0.318492 0.155809 0.088 Uiso 1 1 calc R U . . .
H47B H -0.383737 0.196218 0.079888 0.088 Uiso 1 1 calc R U . . .
C48 C -0.228(2) 0.2844(18) 0.122(2) 0.073(2) Uani 1 1 d . U . . .
H48 H -0.189431 0.238585 0.147043 0.087 Uiso 1 1 calc R U . . .
C49 C -0.222(2) 0.2603(18) 0.005(2) 0.073(2) Uani 1 1 d . U . . .
C50 C -0.139(3) 0.306(3) -0.029(2) 0.096(3) Uani 1 1 d . . . . .
H50A H -0.130823 0.259580 -0.100157 0.143 Uiso 1 1 calc R U . . .
H50B H -0.068766 0.316201 0.014038 0.143 Uiso 1 1 calc R U . . .
H50C H -0.161023 0.372153 -0.023248 0.143 Uiso 1 1 calc R U . . .
C51 C -0.231(3) 0.139(2) -0.059(2) 0.096(3) Uani 1 1 d . . . . .
H51A H -0.278248 0.107748 -0.027903 0.143 Uiso 1 1 calc R U . . .
H51B H -0.157161 0.114089 -0.059466 0.143 Uiso 1 1 calc R U . . .
H51C H -0.262846 0.120009 -0.129363 0.143 Uiso 1 1 calc R U . . .
C52 C -0.234(3) 1.1133(19) 0.4872(16) 0.063(6) Uani 1 1 d . . . . .
H52 H -0.271841 1.076612 0.420192 0.076 Uiso 1 1 calc R U . . .
C53 C -0.176(2) 1.0587(15) 0.5310(17) 0.061(5) Uani 1 1 d . . . . .
C54 C -0.127(2) 1.1051(19) 0.6285(17) 0.0687(7) Uani 1 1 d . . . . .
H54 H -0.093500 1.067123 0.660600 0.082 Uiso 1 1 calc R U . . .
C55 C -0.129(2) 1.2165(19) 0.6814(18) 0.0687(7) Uani 1 1 d . . . . .
H55 H -0.091582 1.253160 0.748669 0.082 Uiso 1 1 calc R U . . .
C56 C -0.1863(18) 1.2723(17) 0.6348(14) 0.053(4) Uani 1 1 d . . . . .
C57 C -0.1902(19) 1.377(2) 0.6799(16) 0.063(6) Uani 1 1 d . . . . .
C58 C -0.147(2) 1.4432(19) 0.7806(17) 0.0687(7) Uani 1 1 d . . . . .
H58 H -0.114390 1.415066 0.823061 0.082 Uiso 1 1 calc R U . . .
C59 C -0.151(2) 1.5513(18) 0.8203(17) 0.0687(7) Uani 1 1 d . . . . .
H59 H -0.128749 1.593664 0.891130 0.082 Uiso 1 1 calc R U . . .
C60 C -0.184(2) 1.5939(19) 0.7631(19) 0.077(4) Uani 1 1 d . U . . .
C61 C -0.232(2) 1.5267(17) 0.6542(15) 0.065(6) Uani 1 1 d . . . . .
C62 C -0.281(2) 1.5769(15) 0.5926(16) 0.061(5) Uani 1 1 d . . . . .
H62A H -0.361123 1.557251 0.575769 0.073 Uiso 1 1 calc R U . . .
H62B H -0.247692 1.551688 0.527448 0.073 Uiso 1 1 calc R U . . .
C63 C -0.260(3) 1.700(2) 0.652(2) 0.090(8) Uani 1 1 d . . . . .
H63 H -0.287279 1.737935 0.612630 0.109 Uiso 1 1 calc R U . . .
C64 C -0.147(3) 1.730(2) 0.701(3) 0.087(8) Uani 1 1 d . . . . .
H64A H -0.123492 1.803404 0.722069 0.104 Uiso 1 1 calc R U . . .
H64B H -0.093051 1.684121 0.662007 0.104 Uiso 1 1 calc R U . . .
C65 C -0.180(2) 1.7092(19) 0.7930(19) 0.077(4) Uani 1 1 d . U . . .
H65 H -0.141043 1.755933 0.862314 0.092 Uiso 1 1 calc R U . . .
C66 C -0.290(2) 1.7427(19) 0.7637(19) 0.077(4) Uani 1 1 d . U . . .
C67 C -0.392(3) 1.692(2) 0.782(2) 0.096(3) Uani 1 1 d . . . . .
H67A H -0.457604 1.723754 0.770220 0.143 Uiso 1 1 calc R U . . .
H67B H -0.383326 1.700271 0.852202 0.143 Uiso 1 1 calc R U . . .
H67C H -0.399666 1.617783 0.734081 0.143 Uiso 1 1 calc R U . . .
C68 C -0.298(3) 1.863(2) 0.808(2) 0.096(3) Uani 1 1 d . . . . .
H68A H -0.235297 1.893889 0.791651 0.143 Uiso 1 1 calc R U . . .
H68B H -0.297392 1.892722 0.882673 0.143 Uiso 1 1 calc R U . . .
H68C H -0.367131 1.876256 0.777911 0.143 Uiso 1 1 calc R U . . .
C75 C -0.467(2) 0.662(2) 0.2095(16) 0.063(7) Uani 1 1 d . . . . .
C76 C -0.389(3) 0.600(2) 0.027(2) 0.078(7) Uani 1 1 d . . . . .
C77 C -0.374(2) 0.799(2) 0.147(2) 0.081(8) Uani 1 1 d . . . . .
C78 C -0.454(3) 1.311(3) 0.5104(19) 0.080(10) Uani 1 1 d . . . . .
C79 C -0.367(2) 1.193(2) 0.334(2) 0.073(6) Uani 1 1 d . . . . .
C80 C -0.363(3) 1.3896(19) 0.394(2) 0.074(7) Uani 1 1 d . . . . .


_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 Cl2 2.500(7) . ?
Re1 N2 2.186(9) . ?
Re1 N1 2.243(8) . ?
Re1 C69 1.81(3) . ?
Re1 C70 1.90(2) . ?
Re1 C71 1.96(3) . ?
Re2 Cl1 2.454(7) . ?
Re2 N3 2.18(2) . ?
Re2 N4 2.235(15) . ?
Re2 C72 1.88(3) . ?
Re2 C73 1.94(2) . ?
Re2 C74 1.96(3) . ?
O1 C69 1.26(3) . ?
O2 C70 1.14(3) . ?
O3 C71 1.08(3) . ?
O4 C73 1.09(3) . ?
O5 C74 1.09(3) . ?
O12 C72 1.22(3) . ?
N2 C1 1.3900 . ?
N2 C5 1.3900 . ?
C1 H1 0.9400 . ?
C1 C2 1.3900 . ?
C2 C3 1.3900 . ?
C2 C19 1.41(3) . ?
C3 H3 0.9400 . ?
C3 C4 1.3900 . ?
C4 H4 0.9400 . ?
C4 C5 1.3900 . ?
C5 C6 1.434(13) . ?
N3 C18 1.34(3) . ?
N3 C22 1.37(3) . ?
N4 C23 1.35(3) . ?
N4 C27 1.36(3) . ?
C10 N1 1.3900 . ?
C10 C9 1.3900 . ?
C10 C11 1.479(17) . ?
N1 C6 1.3900 . ?
C6 C7 1.3900 . ?
C7 H7 0.9400 . ?
C7 C8 1.3900 . ?
C8 H8 0.9400 . ?
C8 C9 1.3900 . ?
C9 C14 1.47(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 C12 1.58(3) . ?
C12 H12 0.9900 . ?
C12 C13 1.63(4) . ?
C12 C15 1.49(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 C14 1.57(4) . ?
C14 H14 0.9900 . ?
C14 C15 1.62(3) . ?
C15 C16 1.52(4) . ?
C15 C17 1.60(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 H17A 0.9525 . ?
C17 H17B 0.9455 . ?
C17 H17C 0.9694 . ?
C18 H18 0.9400 . ?
C18 C19 1.42(4) . ?
C19 C20 1.49(3) . ?
C20 H20 0.9400 . ?
C20 C21 1.35(3) . ?
C21 H21 0.9400 . ?
C21 C22 1.34(3) . ?
C22 C23 1.54(3) . ?
C23 C24 1.36(3) . ?
C24 H24 0.9400 . ?
C24 C25 1.35(3) . ?
C25 H25 0.9400 . ?
C25 C26 1.39(3) . ?
C26 C27 1.37(3) . ?
C26 C31 1.48(3) . ?
C27 C28 1.53(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 C29 1.50(3) . ?
C29 H29 0.9900 . ?
C29 C30 1.47(4) . ?
C29 C32 1.61(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 C31 1.55(4) . ?
C31 H31 0.9900 . ?
C31 C32 1.53(3) . ?
C32 C33 1.60(4) . ?
C32 C34 1.56(4) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
C34 H34A 0.9575 . ?
C34 H34B 1.0852 . ?
C34 H34C 0.9390 . ?
Re3 Cl3 2.478(9) . ?
Re3 N5 2.193(10) . ?
Re3 N6 2.155(16) . ?
Re3 C75 1.92(3) . ?
Re3 C76 1.93(3) . ?
Re3 C77 1.89(3) . ?
Re4 Cl4 2.487(8) . ?
Re4 N7 2.157(15) . ?
Re4 N8 2.22(2) . ?
Re4 C78 1.92(3) . ?
Re4 C79 1.91(3) . ?
Re4 C80 1.95(2) . ?
O6 C75 1.05(4) . ?
O7 C77 1.19(3) . ?
O8 C76 1.20(3) . ?
O9 C78 1.05(4) . ?
O10 C79 1.21(3) . ?
O11 C80 1.11(3) . ?
N5 C40 1.3900 . ?
N5 C44 1.3900 . ?
C40 C41 1.3900 . ?
C40 C39 1.47(2) . ?
C41 H41 0.9400 . ?
C41 C42 1.3900 . ?
C42 H42 0.9400 . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C43 C48 1.51(2) . ?
C44 C45 1.47(3) . ?
N6 C35 1.30(3) . ?
N6 C39 1.35(3) . ?
N7 C52 1.36(3) . ?
N7 C56 1.35(3) . ?
N8 C57 1.41(3) . ?
N8 C61 1.32(3) . ?
C35 H35 0.9400 . ?
C35 C36 1.41(3) . ?
C36 C37 1.40(3) . ?
C36 C53 1.53(3) . ?
C37 H37 0.9400 . ?
C37 C38 1.36(3) . ?
C38 H38 0.9400 . ?
C38 C39 1.35(3) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 C46 1.52(3) . ?
C46 H46 0.9900 . ?
C46 C47 1.64(4) . ?
C46 C49 1.52(3) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 C48 1.51(3) . ?
C48 H48 0.9900 . ?
C48 C49 1.58(4) . ?
C49 C50 1.41(4) . ?
C49 C51 1.56(4) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 H50C 0.9700 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 H51C 0.9700 . ?
C52 H52 0.9400 . ?
C52 C53 1.38(3) . ?
C53 C54 1.34(3) . ?
C54 H54 0.9400 . ?
C54 C55 1.44(3) . ?
C55 H55 0.9400 . ?
C55 C56 1.42(3) . ?
C56 C57 1.35(3) . ?
C57 C58 1.38(3) . ?
C58 H58 0.9400 . ?
C58 C59 1.40(3) . ?
C59 H59 0.9400 . ?
C59 C60 1.27(3) . ?
C60 C61 1.49(3) . ?
C60 C65 1.51(3) . ?
C61 C62 1.47(3) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 C63 1.58(3) . ?
C63 H63 0.9900 . ?
C63 C64 1.43(4) . ?
C63 C66 1.55(4) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 C65 1.57(4) . ?
C65 H65 0.9900 . ?
C65 C66 1.52(4) . ?
C66 C67 1.51(4) . ?
C66 C68 1.56(4) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 H67C 0.9700 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 H68C 0.9700 . ?

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
N2 Re1 Cl2 81.7(4) . . ?
N2 Re1 N1 75.2(5) . . ?
N1 Re1 Cl2 81.3(4) . . ?
C69 Re1 Cl2 176.7(8) . . ?
C69 Re1 N2 96.1(10) . . ?
C69 Re1 N1 95.7(8) . . ?
C69 Re1 C70 88.5(14) . . ?
C69 Re1 C71 90.0(12) . . ?
C70 Re1 Cl2 93.7(10) . . ?
C70 Re1 N2 175.4(11) . . ?
C70 Re1 N1 103.8(8) . . ?
C70 Re1 C71 85.4(10) . . ?
C71 Re1 Cl2 92.7(9) . . ?
C71 Re1 N2 95.2(8) . . ?
C71 Re1 N1 169.2(8) . . ?
N3 Re2 Cl1 82.1(6) . . ?
N3 Re2 N4 75.7(8) . . ?
N4 Re2 Cl1 85.1(5) . . ?
C72 Re2 Cl1 176.9(10) . . ?
C72 Re2 N3 96.7(12) . . ?
C72 Re2 N4 91.9(10) . . ?
C72 Re2 C73 91.0(13) . . ?
C72 Re2 C74 90.5(14) . . ?
C73 Re2 Cl1 91.9(9) . . ?
C73 Re2 N3 93.9(9) . . ?
C73 Re2 N4 169.5(9) . . ?
C73 Re2 C74 87.1(10) . . ?
C74 Re2 Cl1 90.7(9) . . ?
C74 Re2 N3 172.8(11) . . ?
C74 Re2 N4 103.0(9) . . ?
C1 N2 Re1 123.6(7) . . ?
C1 N2 C5 120.0 . . ?
C5 N2 Re1 116.0(7) . . ?
N2 C1 H1 120.0 . . ?
C2 C1 N2 120.0 . . ?
C2 C1 H1 120.0 . . ?
C1 C2 C3 120.0 . . ?
C1 C2 C19 117.0(13) . . ?
C3 C2 C19 123.0(13) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
N2 C5 C6 117.0(10) . . ?
C4 C5 N2 120.0 . . ?
C4 C5 C6 123.0(10) . . ?
C18 N3 Re2 125.8(17) . . ?
C18 N3 C22 117(2) . . ?
C22 N3 Re2 116.7(17) . . ?
C23 N4 Re2 116.4(13) . . ?
C23 N4 C27 114.1(16) . . ?
C27 N4 Re2 129.4(14) . . ?
N1 C10 C9 120.0 . . ?
N1 C10 C11 119.9(11) . . ?
C9 C10 C11 120.0(11) . . ?
C10 N1 Re1 125.8(6) . . ?
C6 N1 Re1 114.1(6) . . ?
C6 N1 C10 120.0 . . ?
N1 C6 C5 116.9(9) . . ?
N1 C6 C7 120.0 . . ?
C7 C6 C5 122.8(10) . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C14 116.3(13) . . ?
C8 C9 C10 120.0 . . ?
C8 C9 C14 123.2(13) . . ?
C10 C11 H11A 110.0 . . ?
C10 C11 H11B 110.0 . . ?
C10 C11 C12 108.6(13) . . ?
H11A C11 H11B 108.3 . . ?
C12 C11 H11A 110.0 . . ?
C12 C11 H11B 110.0 . . ?
C11 C12 H12 115.4 . . ?
C11 C12 C13 105.7(19) . . ?
C13 C12 H12 115.4 . . ?
C15 C12 C11 110.1(19) . . ?
C15 C12 H12 115.4 . . ?
C15 C12 C13 92(2) . . ?
C12 C13 H13A 114.9 . . ?
C12 C13 H13B 114.9 . . ?
H13A C13 H13B 112.0 . . ?
C14 C13 C12 82(2) . . ?
C14 C13 H13A 114.9 . . ?
C14 C13 H13B 114.9 . . ?
C9 C14 C13 107(2) . . ?
C9 C14 H14 116.5 . . ?
C9 C14 C15 107.1(18) . . ?
C13 C14 H14 116.5 . . ?
C13 C14 C15 90(2) . . ?
C15 C14 H14 116.5 . . ?
C12 C15 C14 84.7(17) . . ?
C12 C15 C16 118(2) . . ?
C12 C15 C17 110(2) . . ?
C16 C15 C14 122(2) . . ?
C16 C15 C17 107(2) . . ?
C17 C15 C14 113(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 108.9 . . ?
C15 C17 H17B 109.3 . . ?
C15 C17 H17C 108.0 . . ?
H17A C17 H17B 111.4 . . ?
H17A C17 H17C 109.3 . . ?
H17B C17 H17C 109.9 . . ?
N3 C18 H18 116.6 . . ?
N3 C18 C19 127(2) . . ?
C19 C18 H18 116.6 . . ?
C2 C19 C18 125(2) . . ?
C2 C19 C20 124(2) . . ?
C18 C19 C20 110(2) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 C19 122(2) . . ?
C21 C20 H20 119.0 . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 121(2) . . ?
C22 C21 H21 119.6 . . ?
N3 C22 C23 116(2) . . ?
C21 C22 N3 122(2) . . ?
C21 C22 C23 121(2) . . ?
N4 C23 C22 114.4(17) . . ?
N4 C23 C24 124(2) . . ?
C24 C23 C22 121(2) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120(2) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 121.0 . . ?
C24 C25 C26 118(2) . . ?
C26 C25 H25 121.0 . . ?
C25 C26 C31 124.5(19) . . ?
C27 C26 C25 118(2) . . ?
C27 C26 C31 117(2) . . ?
N4 C27 C26 124.5(19) . . ?
N4 C27 C28 115.9(18) . . ?
C26 C27 C28 119(2) . . ?
C27 C28 H28A 109.8 . . ?
C27 C28 H28B 109.8 . . ?
H28A C28 H28B 108.3 . . ?
C29 C28 C27 109.2(16) . . ?
C29 C28 H28A 109.8 . . ?
C29 C28 H28B 109.8 . . ?
C28 C29 H29 115.2 . . ?
C28 C29 C32 111.2(18) . . ?
C30 C29 C28 112(2) . . ?
C30 C29 H29 115.2 . . ?
C30 C29 C32 83.7(19) . . ?
C32 C29 H29 115.2 . . ?
C29 C30 H30A 113.7 . . ?
C29 C30 H30B 113.7 . . ?
C29 C30 C31 90(2) . . ?
H30A C30 H30B 110.9 . . ?
C31 C30 H30A 113.7 . . ?
C31 C30 H30B 113.7 . . ?
C26 C31 C30 107(2) . . ?
C26 C31 H31 116.5 . . ?
C26 C31 C32 112.1(19) . . ?
C30 C31 H31 116.5 . . ?
C32 C31 C30 84(2) . . ?
C32 C31 H31 116.5 . . ?
C31 C32 C29 85.9(19) . . ?
C31 C32 C33 116(2) . . ?
C31 C32 C34 112(2) . . ?
C33 C32 C29 120.4(19) . . ?
C34 C32 C29 113(2) . . ?
C34 C32 C33 108(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 114.7 . . ?
C32 C34 H34B 108.0 . . ?
C32 C34 H34C 118.6 . . ?
H34A C34 H34B 100.1 . . ?
H34A C34 H34C 111.5 . . ?
H34B C34 H34C 101.3 . . ?
O1 C69 Re1 174(2) . . ?
O2 C70 Re1 174(3) . . ?
O3 C71 Re1 177(3) . . ?
O12 C72 Re2 178(3) . . ?
O4 C73 Re2 170(3) . . ?
O5 C74 Re2 176(3) . . ?
N5 Re3 Cl3 83.0(4) . . ?
N6 Re3 Cl3 84.7(7) . . ?
N6 Re3 N5 76.1(7) . . ?
C75 Re3 Cl3 174.4(9) . . ?
C75 Re3 N5 91.9(9) . . ?
C75 Re3 N6 96.3(9) . . ?
C75 Re3 C76 87.5(11) . . ?
C76 Re3 Cl3 91.2(10) . . ?
C76 Re3 N5 101.7(9) . . ?
C76 Re3 N6 175.6(12) . . ?
C77 Re3 Cl3 92.9(10) . . ?
C77 Re3 N5 171.8(9) . . ?
C77 Re3 N6 96.5(9) . . ?
C77 Re3 C75 92.5(13) . . ?
C77 Re3 C76 85.5(12) . . ?
N7 Re4 Cl4 81.1(5) . . ?
N7 Re4 N8 74.5(7) . . ?
N8 Re4 Cl4 83.4(5) . . ?
C78 Re4 Cl4 175.7(7) . . ?
C78 Re4 N7 96.1(9) . . ?
C78 Re4 N8 92.6(10) . . ?
C78 Re4 C80 88.5(12) . . ?
C79 Re4 Cl4 94.2(9) . . ?
C79 Re4 N7 97.7(9) . . ?
C79 Re4 N8 172.1(9) . . ?
C79 Re4 C78 89.5(13) . . ?
C79 Re4 C80 83.0(11) . . ?
C80 Re4 Cl4 94.2(9) . . ?
C80 Re4 N7 175.3(11) . . ?
C80 Re4 N8 104.7(9) . . ?
C40 N5 Re3 112.9(7) . . ?
C40 N5 C44 120.0 . . ?
C44 N5 Re3 126.8(7) . . ?
N5 C40 C39 117.3(12) . . ?
C41 C40 N5 120.0 . . ?
C41 C40 C39 122.4(12) . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 C44 120.0 . . ?
C42 C43 C48 124.2(13) . . ?
C44 C43 C48 115.5(13) . . ?
N5 C44 C45 120.1(12) . . ?
C43 C44 N5 120.0 . . ?
C43 C44 C45 119.8(13) . . ?
C35 N6 Re3 124.8(16) . . ?
C35 N6 C39 117.5(18) . . ?
C39 N6 Re3 117.1(14) . . ?
C52 N7 Re4 122.6(13) . . ?
C56 N7 Re4 117.3(14) . . ?
C56 N7 C52 119.8(18) . . ?
C57 N8 Re4 111.6(15) . . ?
C61 N8 Re4 125.2(15) . . ?
C61 N8 C57 123(2) . . ?
N6 C35 H35 117.6 . . ?
N6 C35 C36 125(2) . . ?
C36 C35 H35 117.6 . . ?
C35 C36 C53 124.7(18) . . ?
C37 C36 C35 116.1(19) . . ?
C37 C36 C53 118.7(17) . . ?
C36 C37 H37 121.0 . . ?
C38 C37 C36 118.0(19) . . ?
C38 C37 H37 121.0 . . ?
C37 C38 H38 119.2 . . ?
C39 C38 C37 122(2) . . ?
C39 C38 H38 119.2 . . ?
N6 C39 C40 115.0(18) . . ?
N6 C39 C38 121.7(19) . . ?
C38 C39 C40 123.2(19) . . ?
C44 C45 H45A 109.4 . . ?
C44 C45 H45B 109.4 . . ?
C44 C45 C46 111.4(19) . . ?
H45A C45 H45B 108.0 . . ?
C46 C45 H45A 109.4 . . ?
C46 C45 H45B 109.4 . . ?
C45 C46 H46 116.7 . . ?
C45 C46 C47 103(2) . . ?
C45 C46 C49 112.0(19) . . ?
C47 C46 H46 116.7 . . ?
C49 C46 H46 116.7 . . ?
C49 C46 C47 87.3(18) . . ?
C46 C47 H47A 114.4 . . ?
C46 C47 H47B 114.4 . . ?
H47A C47 H47B 111.5 . . ?
C48 C47 C46 85.4(19) . . ?
C48 C47 H47A 114.4 . . ?
C48 C47 H47B 114.4 . . ?
C43 C48 C47 106.3(19) . . ?
C43 C48 H48 117.0 . . ?
C43 C48 C49 106.1(18) . . ?
C47 C48 H48 117.0 . . ?
C47 C48 C49 89.9(19) . . ?
C49 C48 H48 117.0 . . ?
C46 C49 C48 87(2) . . ?
C46 C49 C51 108(2) . . ?
C50 C49 C46 118(2) . . ?
C50 C49 C48 124(2) . . ?
C50 C49 C51 110(2) . . ?
C51 C49 C48 107(2) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N7 C52 H52 118.9 . . ?
N7 C52 C53 122(2) . . ?
C53 C52 H52 118.9 . . ?
C52 C53 C36 119.7(19) . . ?
C54 C53 C36 118(2) . . ?
C54 C53 C52 122(2) . . ?
C53 C54 H54 121.9 . . ?
C53 C54 C55 116(2) . . ?
C55 C54 H54 121.9 . . ?
C54 C55 H55 119.2 . . ?
C56 C55 C54 122(2) . . ?
C56 C55 H55 119.2 . . ?
N7 C56 C55 118(2) . . ?
N7 C56 C57 117.2(18) . . ?
C57 C56 C55 124.5(18) . . ?
C56 C57 N8 118.6(19) . . ?
C56 C57 C58 125(2) . . ?
C58 C57 N8 116(2) . . ?
C57 C58 H58 119.5 . . ?
C57 C58 C59 121(2) . . ?
C59 C58 H58 119.5 . . ?
C58 C59 H59 119.2 . . ?
C60 C59 C58 122(2) . . ?
C60 C59 H59 119.2 . . ?
C59 C60 C61 119(2) . . ?
C59 C60 C65 127(2) . . ?
C61 C60 C65 114(2) . . ?
N8 C61 C60 118(2) . . ?
N8 C61 C62 123.2(19) . . ?
C62 C61 C60 119(2) . . ?
C61 C62 H62A 109.2 . . ?
C61 C62 H62B 109.2 . . ?
C61 C62 C63 112.0(18) . . ?
H62A C62 H62B 107.9 . . ?
C63 C62 H62A 109.2 . . ?
C63 C62 H62B 109.2 . . ?
C62 C63 H63 115.6 . . ?
C64 C63 C62 110(2) . . ?
C64 C63 H63 115.6 . . ?
C64 C63 C66 84(2) . . ?
C66 C63 C62 112(2) . . ?
C66 C63 H63 115.6 . . ?
C63 C64 H64A 113.6 . . ?
C63 C64 H64B 113.6 . . ?
C63 C64 C65 90(2) . . ?
H64A C64 H64B 110.9 . . ?
C65 C64 H64A 113.6 . . ?
C65 C64 H64B 113.6 . . ?
C60 C65 C64 110(2) . . ?
C60 C65 H65 116.0 . . ?
C60 C65 C66 113(2) . . ?
C64 C65 H65 116.0 . . ?
C66 C65 C64 81(2) . . ?
C66 C65 H65 116.0 . . ?
C63 C66 C68 109(2) . . ?
C65 C66 C63 88(2) . . ?
C65 C66 C68 116(2) . . ?
C67 C66 C63 118(2) . . ?
C67 C66 C65 114(2) . . ?
C67 C66 C68 110(2) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O6 C75 Re3 171(3) . . ?
O8 C76 Re3 171(2) . . ?
O7 C77 Re3 176(3) . . ?
O9 C78 Re4 174(3) . . ?
O10 C79 Re4 178(2) . . ?
O11 C80 Re4 178(3) . . ?

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
Re1 N2 C1 C2 172.6(10) . . . . ?
Re1 N2 C5 C4 -173.1(9) . . . . ?
Re1 N2 C5 C6 6.4(13) . . . . ?
Re1 N1 C6 C5 8.4(13) . . . . ?
Re1 N1 C6 C7 -178.4(9) . . . . ?
Re2 N3 C18 C19 -175(2) . . . . ?
Re2 N3 C22 C21 172(2) . . . . ?
Re2 N3 C22 C23 -3(3) . . . . ?
Re2 N4 C23 C22 7(2) . . . . ?
Re2 N4 C23 C24 179.9(19) . . . . ?
Re2 N4 C27 C26 -177.0(17) . . . . ?
Re2 N4 C27 C28 -3(3) . . . . ?
N2 C1 C2 C3 0.0 . . . . ?
N2 C1 C2 C19 177.9(18) . . . . ?
N2 C5 C6 N1 -9.9(16) . . . . ?
N2 C5 C6 C7 177.1(9) . . . . ?
C1 N2 C5 C4 0.0 . . . . ?
C1 N2 C5 C6 179.5(14) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C1 C2 C19 C18 7(3) . . . . ?
C1 C2 C19 C20 -176(2) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C19 C20 C21 -176(2) . . . . ?
C3 C2 C19 C18 -175(2) . . . . ?
C3 C2 C19 C20 2(3) . . . . ?
C3 C4 C5 N2 0.0 . . . . ?
C3 C4 C5 C6 -179.5(15) . . . . ?
C4 C5 C6 N1 169.6(9) . . . . ?
C4 C5 C6 C7 -3.4(16) . . . . ?
C5 N2 C1 C2 0.0 . . . . ?
C5 C6 C7 C8 172.8(15) . . . . ?
N3 C18 C19 C2 178(3) . . . . ?
N3 C18 C19 C20 0(4) . . . . ?
N3 C22 C23 N4 -2(3) . . . . ?
N3 C22 C23 C24 -176(2) . . . . ?
N4 C23 C24 C25 3(4) . . . . ?
N4 C27 C28 C29 -174(2) . . . . ?
C10 N1 C6 C5 -173.2(14) . . . . ?
C10 N1 C6 C7 0.0 . . . . ?
C10 C9 C14 C13 -43(2) . . . . ?
C10 C9 C14 C15 52(2) . . . . ?
C10 C11 C12 C13 45(2) . . . . ?
C10 C11 C12 C15 -53(2) . . . . ?
N1 C10 C9 C8 0.0 . . . . ?
N1 C10 C9 C14 171.7(17) . . . . ?
N1 C10 C11 C12 -174.6(14) . . . . ?
N1 C6 C7 C8 0.0 . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C7 C8 C9 C14 -171.1(18) . . . . ?
C8 C9 C14 C13 128.4(19) . . . . ?
C8 C9 C14 C15 -136.5(16) . . . . ?
C9 C10 N1 Re1 178.2(10) . . . . ?
C9 C10 N1 C6 0.0 . . . . ?
C9 C10 C11 C12 8(2) . . . . ?
C9 C14 C15 C12 -82(2) . . . . ?
C9 C14 C15 C16 38(3) . . . . ?
C9 C14 C15 C17 168(2) . . . . ?
C11 C10 N1 Re1 1.1(15) . . . . ?
C11 C10 N1 C6 -177.2(15) . . . . ?
C11 C10 C9 C8 177.2(15) . . . . ?
C11 C10 C9 C14 -11.1(18) . . . . ?
C11 C12 C13 C14 -86(2) . . . . ?
C11 C12 C15 C14 83.0(18) . . . . ?
C11 C12 C15 C16 -41(3) . . . . ?
C11 C12 C15 C17 -164.8(19) . . . . ?
C12 C13 C14 C9 84(2) . . . . ?
C12 C13 C14 C15 -23.5(17) . . . . ?
C13 C12 C15 C14 -24.6(18) . . . . ?
C13 C12 C15 C16 -148(2) . . . . ?
C13 C12 C15 C17 88(2) . . . . ?
C13 C14 C15 C12 26(2) . . . . ?
C13 C14 C15 C16 146(2) . . . . ?
C13 C14 C15 C17 -84(3) . . . . ?
C15 C12 C13 C14 25.7(19) . . . . ?
C18 N3 C22 C21 -6(4) . . . . ?
C18 N3 C22 C23 179(2) . . . . ?
C18 C19 C20 C21 1(4) . . . . ?
C19 C2 C3 C4 -177.8(19) . . . . ?
C19 C20 C21 C22 -5(4) . . . . ?
C20 C21 C22 N3 7(4) . . . . ?
C20 C21 C22 C23 -178(2) . . . . ?
C21 C22 C23 N4 -177(2) . . . . ?
C21 C22 C23 C24 9(4) . . . . ?
C22 N3 C18 C19 2(4) . . . . ?
C22 C23 C24 C25 176(2) . . . . ?
C23 N4 C27 C26 8(3) . . . . ?
C23 N4 C27 C28 -178.6(19) . . . . ?
C23 C24 C25 C26 -4(4) . . . . ?
C24 C25 C26 C27 7(3) . . . . ?
C24 C25 C26 C31 -180(2) . . . . ?
C25 C26 C27 N4 -9(4) . . . . ?
C25 C26 C27 C28 177(2) . . . . ?
C25 C26 C31 C30 140(2) . . . . ?
C25 C26 C31 C32 -130(2) . . . . ?
C26 C27 C28 C29 0(3) . . . . ?
C26 C31 C32 C29 -77(2) . . . . ?
C26 C31 C32 C33 45(3) . . . . ?
C26 C31 C32 C34 169(2) . . . . ?
C27 N4 C23 C22 -177(2) . . . . ?
C27 N4 C23 C24 -4(3) . . . . ?
C27 C26 C31 C30 -47(3) . . . . ?
C27 C26 C31 C32 43(3) . . . . ?
C27 C28 C29 C30 44(3) . . . . ?
C27 C28 C29 C32 -48(3) . . . . ?
C28 C29 C30 C31 -81(2) . . . . ?
C28 C29 C32 C31 81(2) . . . . ?
C28 C29 C32 C33 -36(3) . . . . ?
C28 C29 C32 C34 -167(2) . . . . ?
C29 C30 C31 C26 80(2) . . . . ?
C29 C30 C31 C32 -32(2) . . . . ?
C30 C29 C32 C31 -30(2) . . . . ?
C30 C29 C32 C33 -148(3) . . . . ?
C30 C29 C32 C34 81(2) . . . . ?
C30 C31 C32 C29 28.7(18) . . . . ?
C30 C31 C32 C33 151(2) . . . . ?
C30 C31 C32 C34 -85(2) . . . . ?
C31 C26 C27 N4 177(2) . . . . ?
C31 C26 C27 C28 3(3) . . . . ?
C32 C29 C30 C31 29.8(19) . . . . ?
Re3 N5 C40 C41 -173.9(9) . . . . ?
Re3 N5 C40 C39 11.9(15) . . . . ?
Re3 N5 C44 C43 172.9(10) . . . . ?
Re3 N5 C44 C45 -4.0(18) . . . . ?
Re3 N6 C35 C36 -174(2) . . . . ?
Re3 N6 C39 C40 -7(3) . . . . ?
Re3 N6 C39 C38 175.0(19) . . . . ?
Re4 N7 C52 C53 172(2) . . . . ?
Re4 N7 C56 C55 -174.1(17) . . . . ?
Re4 N7 C56 C57 4(3) . . . . ?
Re4 N8 C57 C56 10(3) . . . . ?
Re4 N8 C57 C58 -175.3(18) . . . . ?
Re4 N8 C61 C60 174.8(17) . . . . ?
Re4 N8 C61 C62 -4(3) . . . . ?
N5 C40 C41 C42 0.0 . . . . ?
N5 C40 C39 N6 -4(3) . . . . ?
N5 C40 C39 C38 174.4(19) . . . . ?
N5 C44 C45 C46 -179.6(16) . . . . ?
C40 N5 C44 C43 0.0 . . . . ?
C40 N5 C44 C45 -176.9(18) . . . . ?
C40 C41 C42 C43 0.0 . . . . ?
C41 C40 C39 N6 -177.7(16) . . . . ?
C41 C40 C39 C38 0(3) . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C41 C42 C43 C48 -173.5(19) . . . . ?
C42 C43 C44 N5 0.0 . . . . ?
C42 C43 C44 C45 176.9(18) . . . . ?
C42 C43 C48 C47 132.2(17) . . . . ?
C42 C43 C48 C49 -133.1(16) . . . . ?
C43 C44 C45 C46 3(3) . . . . ?
C43 C48 C49 C46 -81.3(19) . . . . ?
C43 C48 C49 C50 41(3) . . . . ?
C43 C48 C49 C51 170.8(19) . . . . ?
C44 N5 C40 C41 0.0 . . . . ?
C44 N5 C40 C39 -174.2(16) . . . . ?
C44 C43 C48 C47 -42(2) . . . . ?
C44 C43 C48 C49 53(2) . . . . ?
C44 C45 C46 C47 47(3) . . . . ?
C44 C45 C46 C49 -46(3) . . . . ?
N6 C35 C36 C37 4(4) . . . . ?
N6 C35 C36 C53 176(3) . . . . ?
N7 C52 C53 C36 176(2) . . . . ?
N7 C52 C53 C54 5(4) . . . . ?
N7 C56 C57 N8 -10(3) . . . . ?
N7 C56 C57 C58 177(2) . . . . ?
N8 C57 C58 C59 4(4) . . . . ?
N8 C61 C62 C63 -175(2) . . . . ?
C35 N6 C39 C40 -179(2) . . . . ?
C35 N6 C39 C38 3(4) . . . . ?
C35 C36 C37 C38 -5(4) . . . . ?
C35 C36 C53 C52 -1(4) . . . . ?
C35 C36 C53 C54 171(3) . . . . ?
C36 C37 C38 C39 5(4) . . . . ?
C36 C53 C54 C55 -177(2) . . . . ?
C37 C36 C53 C52 171(2) . . . . ?
C37 C36 C53 C54 -17(4) . . . . ?
C37 C38 C39 C40 178(2) . . . . ?
C37 C38 C39 N6 -4(4) . . . . ?
C39 C40 C41 C42 173.9(17) . . . . ?
C39 N6 C35 C36 -3(4) . . . . ?
C45 C46 C47 C48 -87(2) . . . . ?
C45 C46 C49 C48 80(2) . . . . ?
C45 C46 C49 C50 -48(3) . . . . ?
C45 C46 C49 C51 -174(2) . . . . ?
C46 C47 C48 C43 83(2) . . . . ?
C46 C47 C48 C49 -23.8(16) . . . . ?
C47 C46 C49 C48 -23.5(16) . . . . ?
C47 C46 C49 C50 -151(2) . . . . ?
C47 C46 C49 C51 83(2) . . . . ?
C47 C48 C49 C46 25.7(17) . . . . ?
C47 C48 C49 C50 148(3) . . . . ?
C47 C48 C49 C51 -82(2) . . . . ?
C48 C43 C44 N5 174.1(17) . . . . ?
C48 C43 C44 C45 -9(2) . . . . ?
C49 C46 C47 C48 24.8(17) . . . . ?
C52 N7 C56 C55 0(3) . . . . ?
C52 N7 C56 C57 178(2) . . . . ?
C52 C53 C54 C55 -6(4) . . . . ?
C53 C36 C37 C38 -177(2) . . . . ?
C53 C54 C55 C56 4(4) . . . . ?
C54 C55 C56 N7 -1(4) . . . . ?
C54 C55 C56 C57 -179(2) . . . . ?
C55 C56 C57 N8 168(2) . . . . ?
C55 C56 C57 C58 -6(4) . . . . ?
C56 N7 C52 C53 -2(4) . . . . ?
C56 C57 C58 C59 178(2) . . . . ?
C57 N8 C61 C60 2(3) . . . . ?
C57 N8 C61 C62 -176(2) . . . . ?
C57 C58 C59 C60 -7(4) . . . . ?
C58 C59 C60 C61 7(4) . . . . ?
C58 C59 C60 C65 -173(2) . . . . ?
C59 C60 C61 N8 -5(4) . . . . ?
C59 C60 C61 C62 174(3) . . . . ?
C59 C60 C65 C64 141(3) . . . . ?
C59 C60 C65 C66 -131(3) . . . . ?
C60 C61 C62 C63 7(3) . . . . ?
C60 C65 C66 C63 -79(3) . . . . ?
C60 C65 C66 C67 40(3) . . . . ?
C60 C65 C66 C68 170(2) . . . . ?
C61 N8 C57 C56 -176(2) . . . . ?
C61 N8 C57 C58 -2(3) . . . . ?
C61 C60 C65 C64 -39(3) . . . . ?
C61 C60 C65 C66 49(3) . . . . ?
C61 C62 C63 C64 43(3) . . . . ?
C61 C62 C63 C66 -48(3) . . . . ?
C62 C63 C64 C65 -81(2) . . . . ?
C62 C63 C66 C65 78(2) . . . . ?
C62 C63 C66 C67 -39(3) . . . . ?
C62 C63 C66 C68 -165(2) . . . . ?
C63 C64 C65 C60 80(2) . . . . ?
C63 C64 C65 C66 -31.2(19) . . . . ?
C64 C63 C66 C65 -31(2) . . . . ?
C64 C63 C66 C67 -148(3) . . . . ?
C64 C63 C66 C68 85(2) . . . . ?
C64 C65 C66 C63 28.7(18) . . . . ?
C64 C65 C66 C67 148(2) . . . . ?
C64 C65 C66 C68 -82(3) . . . . ?
C65 C60 C61 N8 175(2) . . . . ?
C65 C60 C61 C62 -6(3) . . . . ?
C66 C63 C64 C65 30.3(18) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 122 electrons were 
found in a volume of 454Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2[C2H6O] per Formula Unit 
which account for 104 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.519 -0.010 -0.209 453.9 121.6 '4 ethanol'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_exptl_crystal_mounting_method 'mounted on loop with oil'
_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '60.0 mm'
_STOE_detector_pixelsize_x       '0.172 mm'
_STOE_detector_pixelsize_y       '0.172 mm'
_STOE_detector_size_x            '8.4 cm'
_STOE_detector_size_y            '10.6 cm'
_STOE_evaluation_integration_A   10.0
_STOE_evaluation_integration_B   2.5
_STOE_evaluation_integration_EMS 0.022
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max 4
_STOE_evaluation_LANA_BOS_l_odd_max 1
_STOE_evaluation_LANA_completeness 68.5
_STOE_evaluation_LANA_DXS_max_order 1
_STOE_evaluation_LANA_DYS_max_order 1
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 138.3
_STOE_evaluation_LANA_max_2theta_desired 138.3
_STOE_evaluation_LANA_mean_redundancy 4.9
_STOE_evaluation_LANA_number_refls_after_OR 55900
_STOE_evaluation_LANA_number_refls_outliers 8576
_STOE_evaluation_LANA_number_refls_total 64476
_STOE_evaluation_LANA_number_refls_unique 11447
_STOE_evaluation_LANA_number_refls_written 64476
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group 1
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta          13.3   28.1   42.9   57.7   72.5   87.3  102.1  116.9  131.7
#----------------------------------------------------------------------------
<Resolution>    5.11   2.98   2.08   1.59   1.28   1.12   0.99   0.91   0.85
N(total)         237   1323   2927   4131  10876  14583  13450  11227   5722
<Redundancy>     2.0    2.3    2.4    2.2    4.5    6.4    6.9    6.2    4.7
Complet. [%%]    76.6   95.4   96.3   93.7   90.5   72.5   58.1   53.6   43.0
<I/sigma>      151.6   80.5   55.7   32.2   17.5   12.7    9.7    7.7    6.6
R(int)         0.023  0.019  0.022  0.027  0.030  0.034  0.041  0.052  0.056
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     DCM_EtOH_PE
_STOE_measurement_max_exposure_per_frame '5.0 s'
_STOE_measurement_mean_exposure_per_frame '4.2 s'
_STOE_measurement_min_exposure_per_frame '1.0 s'
_STOE_measurement_total_exposure_time '7.4 h'
_STOE_measurement_total_frame_number 6310
_STOE_measurement_total_run_number 99
_STOE_measurement_tube_power     '50.0 W'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.83(2)
2 0.17(2)

_vrf_PLAT342_dcm_etoh_pe         
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03338 Ang.  
RESPONSE: low crystal quality with multiple twinning
;
_vrf_PLAT915_dcm_etoh_pe         
;
PROBLEM: No Flack x Check Done: Low Friedel Pair Coverage         40 %     
RESPONSE: low crystal quality with multiple twinning
;
_vrf_PLAT971_dcm_etoh_pe         
;
PROBLEM: Check Calcd Resid. Dens.  0.92Ang From Re1             3.09 eA-3  
RESPONSE: low crystal quality with multiple twinning
;
####################################################################### 
# 
# 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_ate515-d1-pe
_database_code_depnum_ccdc_archive 'CCDC 2310574'
loop_
_audit_author_name
_audit_author_address
'Aurelien Crochet'
;University of Fribourg, Chemistry Department
Switzerland
;
_audit_update_record             
;
2024-06-27 deposited with the CCDC.	2024-07-18 downloaded from the CCDC.
;
_audit_creation_date             2024-06-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
loop_
_audit_author_email
atena.solea@epfl.ch
aurelien.crochet@unifr.ch
_chemical_formula_moiety         'C40 H34 Cl2 N4 O6 Re2'
_chemical_formula_sum            'C40 H34 Cl2 N4 O6 Re2'
_chemical_formula_weight         1110.058
_chemical_absolute_configuration syn
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00130 0.00090 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cl 0.10090 0.09920 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00300 0.00200 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.00580 0.00360 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Re -0.37490 4.91890 28.76210 15.71890 14.55640 5.44174 1.67191 9.09227 0.35050
52.08610 10.47200 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           ' P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,z+1/2

_symmetry_Int_Tables_number      19
_cell_length_a                   13.8365(2)
_cell_length_b                   16.5716(4)
_cell_length_c                   17.2135(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3946.93(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    77055
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      26.52
_cell_measurement_theta_min      2.26
_exptl_absorpt_coefficient_mu    3.390
_exptl_absorpt_correction_T_max  0.5231
_exptl_absorpt_correction_T_min  0.1481
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.868
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2135.501
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.3906
4 -11 15 0.1238
10 23 -30 0.1289
-1 30 27 0.1289
-2 -5 0 0.1806
-12 -30 -25 0.1583
-5 15 13 0.1398
-9 5 30 0.1493
-1 -30 0 0.1332
-5 -23 -30 0.1260
1 1 -30 0.1118
-1 26 -30 0.1250

_exptl_crystal_recrystallization_method 
'crystallized by layering of methanol and petroleum ether'
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.363
_exptl_crystal_size_min          0.19
_diffrn_reflns_av_R_equivalents  0.0912
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_Laue_measured_fraction_full 0.9975
_diffrn_reflns_Laue_measured_fraction_max 0.9035
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            73035
_diffrn_reflns_point_group_measured_fraction_full 0.9983
_diffrn_reflns_point_group_measured_fraction_max 0.8692
_diffrn_reflns_theta_full        19.6637
_diffrn_reflns_theta_max         26.57
_diffrn_reflns_theta_min         2.26
_diffrn_ambient_temperature      250(2)
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.9975
_diffrn_measured_fraction_theta_max 0.9035
_diffrn_measurement_details      
;
 761 frames, detector distance = 85 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  180
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.56083
_diffrn_source                   'Axo Ag'
_diffrn_source_current           0.670
_diffrn_source_power             0.044
_diffrn_source_voltage           65
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.828
_reflns_limit_h_max              21
_reflns_limit_h_min              -21
_reflns_limit_k_max              26
_reflns_limit_k_min              -25
_reflns_limit_l_max              27
_reflns_limit_l_min              -27
_reflns_number_gt                12012
_reflns_number_total             14575
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.1, Darmstadt 2022
;
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.4842
_refine_diff_density_min         -1.2046
_refine_diff_density_rms         0.1987
_refine_ls_abs_structure_details 
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   -0.009(7)
_refine_ls_d_res_high            0.6270
_refine_ls_d_res_low             7.1087
_refine_ls_goodness_of_fit_ref   1.0282
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    59
_refine_ls_number_parameters     507
_refine_ls_number_reflns         14575
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0351
_refine_ls_restrained_S_all      1.0279
_refine_ls_shift/su_max          -0.0007
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0302P)²+1.3484P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0741
_refine_special_details          
'Cl1 and C35O1 were splitted and refine, restrains were applied'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Re1-Cl1 \\sim Re1-Cl1A
 with sigma of 0.02
 Re1-C35 \\sim Re1-C35A
 with sigma of 0.02
 O1-C35 \\sim O1A-C35A
 with sigma of 0.02
 Re1-O1 \\sim Re1-O1A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C35) = Uanis(C35A)
Uanis(O1) = Uanis(O1A)
4. Others
 Sof(Cl1A)=Sof(O1A)=Sof(C35A)=1-FVAR(1)
 Sof(Cl1)=Sof(O1)=Sof(C35)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C12(H12), C14(H14), C29(H29), C31(H31)
5.b Secondary CH2 refined with riding coordinates:
 C11(H11a,H11b), C15(H15a,H15b), C28(H28a,H28b), C32(H32a,H32b)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C19(H19), C20(H20), C21(H21),
 C24(H24), C25(H25)
5.d Idealised Me refined as rotating group:
 C16(H16a,H16b,H16c), C17(H17a,H17b,H17c), C33(H33a,H33b,H33c), C34(H34a,H34b,
 H34c)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Re1 Re 0.754571(12) 0.404842(10) 0.192246(9) 0.02362(4) Uani 1.000000 D . .
Re2 Re 0.441525(14) 0.355866(11) 0.346440(12) 0.02958(4) Uani 1.000000 . . .
Cl1 Cl 0.87193(15) 0.50896(12) 0.22827(13) 0.0445(7) Uani 0.798(9) D P 1
Cl1A Cl 0.6563(8) 0.2846(6) 0.1686(6) 0.044(3) Uani 0.202(9) D P 2
Cl2 Cl 0.44186(12) 0.37016(9) 0.48942(8) 0.0476(3) Uani 1.000000 . . .
O1 O 0.6157(5) 0.2708(4) 0.1446(4) 0.0500(15) Uani 0.798(9) D P 1
O1A O 0.8840(17) 0.5451(17) 0.2276(15) 0.0500(15) Uani 0.202(9) D P 2
O2 O 0.7650(4) 0.4453(3) 0.0198(2) 0.0585(13) Uani 1.000000 . . .
O3 O 0.5791(3) 0.5162(3) 0.1751(2) 0.0484(11) Uani 1.000000 . . .
O4 O 0.4205(4) 0.3508(4) 0.1701(2) 0.0629(13) Uani 1.000000 . . .
O5 O 0.5971(4) 0.2253(3) 0.3342(3) 0.0608(13) Uani 1.000000 . . .
O6 O 0.3185(4) 0.2027(3) 0.3433(4) 0.0678(15) Uani 1.000000 . . .
N1 N 0.7473(3) 0.3740(2) 0.31718(18) 0.0250(6) Uani 1.000000 . . .
N2 N 0.8758(3) 0.3191(2) 0.2116(2) 0.0284(8) Uani 1.000000 . . .
N3 N 0.5282(3) 0.4686(2) 0.3450(2) 0.0241(7) Uani 1.000000 . . .
N4 N 0.3331(3) 0.4539(2) 0.3524(3) 0.0337(9) Uani 1.000000 . . .
C1 C 0.6838(3) 0.4050(3) 0.3699(2) 0.0254(8) Uani 1.000000 . . .
C2 C 0.6796(4) 0.3777(3) 0.4456(3) 0.0378(12) Uani 1.000000 . . .
H2 H 0.6371(4) 0.4017(3) 0.4813(3) 0.0454(14) Uiso 1.000000 R . .
C3 C 0.7379(5) 0.3154(4) 0.4678(3) 0.0449(13) Uani 1.000000 . . .
H3 H 0.7338(5) 0.2945(4) 0.5184(3) 0.0539(16) Uiso 1.000000 R . .
C4 C 0.8027(4) 0.2834(4) 0.4155(3) 0.0429(13) Uani 1.000000 . . .
H4 H 0.8450(4) 0.2419(4) 0.4307(3) 0.0515(16) Uiso 1.000000 R . .
C5 C 0.8050(3) 0.3130(3) 0.3403(3) 0.0291(9) Uani 1.000000 . . .
C6 C 0.8760(3) 0.2847(3) 0.2835(3) 0.0289(9) Uani 1.000000 . . .
C7 C 0.9448(4) 0.2270(3) 0.3039(3) 0.0394(11) Uani 1.000000 . . .
H7 H 0.9421(4) 0.2021(3) 0.3529(3) 0.0473(13) Uiso 1.000000 R . .
C8 C 1.0184(4) 0.2061(4) 0.2512(4) 0.0453(13) Uani 1.000000 . . .
H8 H 1.0660(4) 0.1680(4) 0.2646(4) 0.0544(16) Uiso 1.000000 R . .
C9 C 1.0189(4) 0.2423(4) 0.1800(3) 0.0432(13) Uani 1.000000 . . .
C10 C 0.9461(3) 0.2990(3) 0.1603(3) 0.0309(9) Uani 1.000000 . . .
C11 C 0.9495(4) 0.3371(4) 0.0817(3) 0.0406(12) Uani 1.000000 . . .
H11a H 0.8891(4) 0.3259(4) 0.0540(3) 0.0487(14) Uiso 1.000000 R . .
H11b H 0.9559(4) 0.3957(4) 0.0872(3) 0.0487(14) Uiso 1.000000 R . .
C12 C 1.0349(4) 0.3041(4) 0.0347(3) 0.0459(13) Uani 1.000000 . . .
H12 H 1.0404(4) 0.3252(4) -0.0189(3) 0.0551(16) Uiso 1.000000 R . .
C13 C 1.1309(4) 0.3032(5) 0.0822(4) 0.0532(16) Uani 1.000000 . . .
C14 C 1.0926(5) 0.2237(4) 0.1180(4) 0.0522(16) Uani 1.000000 . . .
H14 H 1.1416(5) 0.1823(4) 0.1309(4) 0.0627(19) Uiso 1.000000 R . .
C15 C 1.0361(5) 0.2110(4) 0.0421(4) 0.0571(17) Uani 1.000000 . . .
H15a H 0.9722(5) 0.1866(4) 0.0491(4) 0.069(2) Uiso 1.000000 R . .
H15b H 1.0728(5) 0.1835(4) 0.0012(4) 0.069(2) Uiso 1.000000 R . .
C16 C 1.1528(5) 0.3777(5) 0.1353(4) 0.063(2) Uani 1.000000 . . .
H16a H 1.204(3) 0.3640(12) 0.172(2) 0.095(3) Uiso 1.000000 GR . .
H16b H 1.173(4) 0.4228(11) 0.1034(5) 0.095(3) Uiso 1.000000 GR . .
H16c H 1.0949(12) 0.392(2) 0.164(2) 0.095(3) Uiso 1.000000 GR . .
C17 C 1.2198(5) 0.2903(6) 0.0319(4) 0.066(2) Uani 1.000000 . . .
H17a H 1.214(2) 0.2397(18) 0.004(3) 0.098(3) Uiso 1.000000 GR . .
H17b H 1.226(2) 0.3343(19) -0.005(2) 0.098(3) Uiso 1.000000 GR . .
H17c H 1.2769(6) 0.288(4) 0.0645(5) 0.098(3) Uiso 1.000000 GR . .
C18 C 0.6245(3) 0.4768(3) 0.3504(3) 0.0271(8) Uani 1.000000 . . .
C19 C 0.6718(4) 0.5503(3) 0.3438(3) 0.0333(9) Uani 1.000000 . . .
H19 H 0.7395(4) 0.5535(3) 0.3475(3) 0.0399(11) Uiso 1.000000 R . .
C20 C 0.6165(4) 0.6186(3) 0.3316(3) 0.0386(12) Uani 1.000000 . . .
H20 H 0.6462(4) 0.6695(3) 0.3281(3) 0.0464(14) Uiso 1.000000 R . .
C21 C 0.5187(4) 0.6119(3) 0.3248(3) 0.0398(13) Uani 1.000000 . . .
H21 H 0.4808(4) 0.6578(3) 0.3151(3) 0.0478(15) Uiso 1.000000 R . .
C22 C 0.4751(3) 0.5362(3) 0.3322(3) 0.0292(10) Uani 1.000000 . . .
C23 C 0.3692(4) 0.5275(3) 0.3320(3) 0.0339(11) Uani 1.000000 . . .
C24 C 0.3094(4) 0.5913(4) 0.3154(4) 0.0481(14) Uani 1.000000 . . .
H24 H 0.3346(4) 0.6393(4) 0.2947(4) 0.0577(17) Uiso 1.000000 R . .
C25 C 0.2103(4) 0.5838(4) 0.3298(4) 0.0521(17) Uani 1.000000 . . .
H25 H 0.1682(4) 0.6270(4) 0.3195(4) 0.062(2) Uiso 1.000000 R . .
C26 C 0.1755(4) 0.5127(4) 0.3589(3) 0.0390(12) Uani 1.000000 . . .
C27 C 0.2388(4) 0.4475(3) 0.3676(3) 0.0351(10) Uani 1.000000 . . .
C28 C 0.1972(4) 0.3700(4) 0.3976(4) 0.0421(13) Uani 1.000000 . . .
H28a H 0.2055(4) 0.3277(4) 0.3584(4) 0.0505(16) Uiso 1.000000 R . .
H28b H 0.2324(4) 0.3535(4) 0.4444(4) 0.0505(16) Uiso 1.000000 R . .
C29 C 0.0896(4) 0.3787(4) 0.4170(4) 0.0474(14) Uani 1.000000 . . .
H29 H 0.0577(4) 0.3296(4) 0.4374(4) 0.0569(17) Uiso 1.000000 R . .
C30 C 0.0688(4) 0.4580(4) 0.4625(4) 0.0507(15) Uani 1.000000 . . .
C31 C 0.0719(4) 0.4996(4) 0.3812(3) 0.0434(13) Uani 1.000000 . . .
H31 H 0.0272(4) 0.5456(4) 0.3731(3) 0.0521(15) Uiso 1.000000 R . .
C32 C 0.0408(4) 0.4180(4) 0.3472(4) 0.0542(16) Uani 1.000000 . . .
H32a H 0.0710(4) 0.4050(4) 0.2973(4) 0.0650(19) Uiso 1.000000 R . .
H32b H -0.0294(4) 0.4101(4) 0.3453(4) 0.0650(19) Uiso 1.000000 R . .
C33 C 0.1395(6) 0.4826(6) 0.5266(4) 0.074(3) Uani 1.000000 . . .
H33a H 0.140(4) 0.442(2) 0.5671(19) 0.112(4) Uiso 1.000000 GR . .
H33b H 0.2040(11) 0.488(4) 0.5049(9) 0.112(4) Uiso 1.000000 GR . .
H33c H 0.120(3) 0.534(2) 0.548(3) 0.112(4) Uiso 1.000000 GR . .
C34 C -0.0385(5) 0.4606(6) 0.4929(5) 0.076(3) Uani 1.000000 . . .
H34a H -0.0825(5) 0.451(4) 0.4500(8) 0.114(4) Uiso 1.000000 GR . .
H34b H -0.0476(13) 0.419(3) 0.532(3) 0.114(4) Uiso 1.000000 GR . .
H34c H -0.0514(15) 0.5131(14) 0.516(3) 0.114(4) Uiso 1.000000 GR . .
C35 C 0.6673(5) 0.3213(6) 0.1650(4) 0.0281(13) Uani 0.798(9) D P 1
C35A C 0.8376(17) 0.4916(14) 0.2082(15) 0.0281(13) Uani 0.202(9) D P 2
C36 C 0.7639(4) 0.4296(3) 0.0841(3) 0.0354(11) Uani 1.000000 . . .
C37 C 0.6462(4) 0.4760(3) 0.1844(3) 0.0327(10) Uani 1.000000 . . .
C38 C 0.4313(4) 0.3542(4) 0.2367(3) 0.0434(12) Uani 1.000000 . . .
C39 C 0.5431(4) 0.2774(3) 0.3393(3) 0.0363(11) Uani 1.000000 . . .
C40 C 0.3635(4) 0.2617(3) 0.3473(4) 0.0427(12) Uani 1.000000 . . .


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 Cl1 2.449(2) . ?
Re1 Cl1A 2.446(10) . ?
Re1 N1 2.213(3) . ?
Re1 N2 2.223(4) . ?
Re1 C35 1.896(8) . ?
Re1 C35A 1.86(2) . ?
Re1 C36 1.911(5) . ?
Re1 C37 1.912(5) . ?
Re2 Cl2 2.4726(13) . ?
Re2 N3 2.220(4) . ?
Re2 N4 2.214(4) . ?
Re2 C38 1.894(5) . ?
Re2 C39 1.919(5) . ?
Re2 C40 1.897(5) . ?
O1 C35 1.155(10) . ?
O1A C35A 1.14(3) . ?
O2 C36 1.137(6) . ?
O3 C37 1.154(6) . ?
O4 C38 1.158(7) . ?
O5 C39 1.145(7) . ?
O6 C40 1.161(7) . ?
N1 C1 1.364(6) . ?
N1 C5 1.347(5) . ?
N2 C6 1.363(6) . ?
N2 C10 1.355(6) . ?
N3 C18 1.342(6) . ?
N3 C22 1.357(6) . ?
N4 C23 1.364(6) . ?
N4 C27 1.335(6) . ?
C1 C2 1.380(6) . ?
C1 C18 1.484(6) . ?
C2 H2 0.9400 . ?
C2 C3 1.364(8) . ?
C3 H3 0.9400 . ?
C3 C4 1.377(8) . ?
C4 H4 0.9400 . ?
C4 C5 1.385(7) . ?
C5 C6 1.463(7) . ?
C6 C7 1.395(7) . ?
C7 H7 0.9400 . ?
C7 C8 1.407(8) . ?
C8 H8 0.9400 . ?
C8 C9 1.364(8) . ?
C9 C10 1.419(7) . ?
C9 C14 1.508(8) . ?
C10 C11 1.493(7) . ?
C11 H11a 0.9800 . ?
C11 H11b 0.9800 . ?
C11 C12 1.532(8) . ?
C12 H12 0.9900 . ?
C12 C13 1.561(8) . ?
C12 C15 1.548(10) . ?
C13 C14 1.548(10) . ?
C13 C16 1.564(9) . ?
C13 C17 1.520(8) . ?
C14 H14 0.9900 . ?
C14 C15 1.537(10) . ?
C15 H15a 0.9800 . ?
C15 H15b 0.9800 . ?
C16 H16a 0.9700 . ?
C16 H16b 0.9700 . ?
C16 H16c 0.9700 . ?
C17 H17a 0.9700 . ?
C17 H17b 0.9700 . ?
C17 H17c 0.9700 . ?
C18 C19 1.388(6) . ?
C19 H19 0.9400 . ?
C19 C20 1.382(7) . ?
C20 H20 0.9400 . ?
C20 C21 1.363(8) . ?
C21 H21 0.9400 . ?
C21 C22 1.397(6) . ?
C22 C23 1.472(7) . ?
C23 C24 1.372(7) . ?
C24 H24 0.9400 . ?
C24 C25 1.399(8) . ?
C25 H25 0.9400 . ?
C25 C26 1.368(9) . ?
C26 C27 1.398(7) . ?
C26 C31 1.501(7) . ?
C27 C28 1.499(7) . ?
C28 H28a 0.9800 . ?
C28 H28b 0.9800 . ?
C28 C29 1.533(7) . ?
C29 H29 0.9900 . ?
C29 C30 1.556(9) . ?
C29 C32 1.524(10) . ?
C30 C31 1.561(9) . ?
C30 C33 1.531(9) . ?
C30 C34 1.574(8) . ?
C31 H31 0.9900 . ?
C31 C32 1.536(8) . ?
C32 H32a 0.9800 . ?
C32 H32b 0.9800 . ?
C33 H33a 0.9700 . ?
C33 H33b 0.9700 . ?
C33 H33c 0.9700 . ?
C34 H34a 0.9700 . ?
C34 H34b 0.9700 . ?
C34 H34c 0.9700 . ?

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
Cl1A Re1 Cl1 169.9(3) . . ?
N1 Re1 Cl1 86.94(11) . . ?
N1 Re1 Cl1A 87.0(3) . . ?
N2 Re1 Cl1 84.98(11) . . ?
N2 Re1 Cl1A 85.6(3) . . ?
N2 Re1 N1 74.99(14) . . ?
C35 Re1 Cl1 177.9(2) . . ?
C35 Re1 Cl1A 8.2(4) . . ?
C35 Re1 N1 92.5(2) . . ?
C35 Re1 N2 92.9(3) . . ?
C35A Re1 Cl1 7.7(8) . . ?
C35A Re1 Cl1A 175.6(8) . . ?
C35A Re1 N1 93.6(8) . . ?
C35A Re1 N2 90.4(8) . . ?
C35A Re1 C35 173.7(8) . . ?
C36 Re1 Cl1 92.90(17) . . ?
C36 Re1 Cl1A 92.9(3) . . ?
C36 Re1 N1 178.41(19) . . ?
C36 Re1 N2 103.41(19) . . ?
C36 Re1 C35 87.6(3) . . ?
C36 Re1 C35A 86.4(8) . . ?
C37 Re1 Cl1 95.91(17) . . ?
C37 Re1 Cl1A 93.1(3) . . ?
C37 Re1 N1 100.13(17) . . ?
C37 Re1 N2 175.01(18) . . ?
C37 Re1 C35 86.2(3) . . ?
C37 Re1 C35A 91.0(8) . . ?
C37 Re1 C36 81.5(2) . . ?
N3 Re2 Cl2 85.96(11) . . ?
N4 Re2 Cl2 83.40(13) . . ?
N4 Re2 N3 75.45(14) . . ?
C38 Re2 Cl2 173.76(19) . . ?
C38 Re2 N3 92.4(2) . . ?
C38 Re2 N4 90.4(2) . . ?
C39 Re2 Cl2 97.34(18) . . ?
C39 Re2 N3 100.00(18) . . ?
C39 Re2 N4 175.36(18) . . ?
C39 Re2 C38 88.9(3) . . ?
C40 Re2 Cl2 94.1(2) . . ?
C40 Re2 N3 178.0(2) . . ?
C40 Re2 N4 102.5(2) . . ?
C40 Re2 C38 87.3(3) . . ?
C40 Re2 C39 82.0(2) . . ?
C1 N1 Re1 126.1(3) . . ?
C5 N1 Re1 115.7(3) . . ?
C5 N1 C1 117.9(4) . . ?
C6 N2 Re1 113.9(3) . . ?
C10 N2 Re1 126.9(3) . . ?
C10 N2 C6 119.2(4) . . ?
C18 N3 Re2 128.4(3) . . ?
C22 N3 Re2 113.9(3) . . ?
C22 N3 C18 117.7(4) . . ?
C23 N4 Re2 113.3(3) . . ?
C27 N4 Re2 127.8(3) . . ?
C27 N4 C23 118.7(4) . . ?
C2 C1 N1 122.1(4) . . ?
C18 C1 N1 120.5(4) . . ?
C18 C1 C2 116.9(4) . . ?
H2 C2 C1 120.4(3) . . ?
C3 C2 C1 119.2(5) . . ?
C3 C2 H2 120.4(3) . . ?
H3 C3 C2 120.2(3) . . ?
C4 C3 C2 119.6(5) . . ?
C4 C3 H3 120.2(3) . . ?
H4 C4 C3 120.4(3) . . ?
C5 C4 C3 119.3(5) . . ?
C5 C4 H4 120.4(3) . . ?
C4 C5 N1 121.9(5) . . ?
C6 C5 N1 116.2(4) . . ?
C6 C5 C4 121.7(4) . . ?
C5 C6 N2 118.1(4) . . ?
C7 C6 N2 121.1(5) . . ?
C7 C6 C5 120.7(4) . . ?
H7 C7 C6 120.0(3) . . ?
C8 C7 C6 120.1(5) . . ?
C8 C7 H7 120.0(3) . . ?
H8 C8 C7 120.8(3) . . ?
C9 C8 C7 118.3(5) . . ?
C9 C8 H8 120.8(4) . . ?
C10 C9 C8 120.2(5) . . ?
C14 C9 C8 123.3(5) . . ?
C14 C9 C10 116.5(5) . . ?
C9 C10 N2 121.1(5) . . ?
C11 C10 N2 120.6(4) . . ?
C11 C10 C9 118.3(5) . . ?
H11a C11 C10 109.5(3) . . ?
H11b C11 C10 109.5(3) . . ?
H11b C11 H11a 108.1 . . ?
C12 C11 C10 110.6(5) . . ?
C12 C11 H11a 109.5(3) . . ?
C12 C11 H11b 109.5(3) . . ?
H12 C12 C11 115.2(3) . . ?
C13 C12 C11 112.5(5) . . ?
C13 C12 H12 115.2(3) . . ?
C15 C12 C11 108.7(5) . . ?
C15 C12 H12 115.2(3) . . ?
C15 C12 C13 86.4(5) . . ?
C14 C13 C12 85.7(5) . . ?
C16 C13 C12 117.6(6) . . ?
C16 C13 C14 120.4(5) . . ?
C17 C13 C12 113.1(5) . . ?
C17 C13 C14 112.6(6) . . ?
C17 C13 C16 106.7(6) . . ?
C13 C14 C9 109.8(5) . . ?
H14 C14 C9 116.4(3) . . ?
H14 C14 C13 116.4(3) . . ?
C15 C14 C9 106.6(5) . . ?
C15 C14 C13 87.3(5) . . ?
C15 C14 H14 116.4(3) . . ?
C14 C15 C12 86.5(5) . . ?
H15a C15 C12 114.2(4) . . ?
H15a C15 C14 114.2(4) . . ?
H15b C15 C12 114.2(3) . . ?
H15b C15 C14 114.2(3) . . ?
H15b C15 H15a 111.4 . . ?
H16a C16 C13 109.5 . . ?
H16b C16 C13 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 C13 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?
H17a C17 C13 109.5 . . ?
H17b C17 C13 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 C13 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
C1 C18 N3 118.9(4) . . ?
C19 C18 N3 123.5(4) . . ?
C19 C18 C1 117.4(4) . . ?
H19 C19 C18 121.0(3) . . ?
C20 C19 C18 118.0(4) . . ?
C20 C19 H19 121.0(3) . . ?
H20 C20 C19 120.1(3) . . ?
C21 C20 C19 119.7(5) . . ?
C21 C20 H20 120.1(3) . . ?
H21 C21 C20 120.2(3) . . ?
C22 C21 C20 119.6(5) . . ?
C22 C21 H21 120.2(3) . . ?
C21 C22 N3 121.5(4) . . ?
C23 C22 N3 117.2(4) . . ?
C23 C22 C21 121.2(5) . . ?
C22 C23 N4 116.9(4) . . ?
C24 C23 N4 121.4(5) . . ?
C24 C23 C22 121.7(5) . . ?
H24 C24 C23 120.4(3) . . ?
C25 C24 C23 119.1(6) . . ?
C25 C24 H24 120.4(4) . . ?
H25 C25 C24 120.5(4) . . ?
C26 C25 C24 119.0(6) . . ?
C26 C25 H25 120.5(3) . . ?
C27 C26 C25 119.0(5) . . ?
C31 C26 C25 123.6(5) . . ?
C31 C26 C27 117.4(5) . . ?
C26 C27 N4 122.0(5) . . ?
C28 C27 N4 120.7(5) . . ?
C28 C27 C26 117.3(5) . . ?
H28a C28 C27 109.3(3) . . ?
H28b C28 C27 109.3(3) . . ?
H28b C28 H28a 108.0 . . ?
C29 C28 C27 111.5(5) . . ?
C29 C28 H28a 109.3(3) . . ?
C29 C28 H28b 109.3(4) . . ?
H29 C29 C28 115.7(4) . . ?
C30 C29 C28 111.6(5) . . ?
C30 C29 H29 115.7(3) . . ?
C32 C29 C28 107.4(5) . . ?
C32 C29 H29 115.7(3) . . ?
C32 C29 C30 87.3(5) . . ?
C31 C30 C29 85.3(4) . . ?
C33 C30 C29 118.0(6) . . ?
C33 C30 C31 120.7(6) . . ?
C34 C30 C29 111.4(6) . . ?
C34 C30 C31 108.2(6) . . ?
C34 C30 C33 110.8(6) . . ?
C30 C31 C26 108.6(5) . . ?
H31 C31 C26 116.7(3) . . ?
H31 C31 C30 116.7(3) . . ?
C32 C31 C26 107.3(5) . . ?
C32 C31 C30 86.8(5) . . ?
C32 C31 H31 116.7(3) . . ?
C31 C32 C29 87.3(5) . . ?
H32a C32 C29 114.1(3) . . ?
H32a C32 C31 114.1(3) . . ?
H32b C32 C29 114.1(3) . . ?
H32b C32 C31 114.1(3) . . ?
H32b C32 H32a 111.3 . . ?
H33a C33 C30 109.5 . . ?
H33b C33 C30 109.5 . . ?
H33b C33 H33a 109.5 . . ?
H33c C33 C30 109.5 . . ?
H33c C33 H33a 109.5 . . ?
H33c C33 H33b 109.5 . . ?
H34a C34 C30 109.5 . . ?
H34b C34 C30 109.5 . . ?
H34b C34 H34a 109.5 . . ?
H34c C34 C30 109.5 . . ?
H34c C34 H34a 109.5 . . ?
H34c C34 H34b 109.5 . . ?
O1 C35 Re1 176.6(7) . . ?
O1A C35A Re1 171(2) . . ?
O2 C36 Re1 176.8(5) . . ?
O3 C37 Re1 175.4(5) . . ?
O4 C38 Re2 176.3(6) . . ?
O5 C39 Re2 173.6(5) . . ?
O6 C40 Re2 175.5(6) . . ?

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
Re1 N1 C1 C2 174.9(4) . . . . ?
Re1 N1 C1 C18 -12.7(4) . . . . ?
Re1 N1 C5 C4 -175.2(4) . . . . ?
Re1 N1 C5 C6 10.0(3) . . . . ?
Re1 N2 C6 C5 -5.8(3) . . . . ?
Re1 N2 C6 C7 177.4(4) . . . . ?
Re1 N2 C10 C9 -179.2(4) . . . . ?
Re1 N2 C10 C11 1.6(4) . . . . ?
Re2 N3 C18 C1 -8.7(4) . . . . ?
Re2 N3 C18 C19 175.6(4) . . . . ?
Re2 N3 C22 C21 -176.1(3) . . . . ?
Re2 N3 C22 C23 8.1(4) . . . . ?
Re2 N4 C23 C22 -17.5(4) . . . . ?
Re2 N4 C23 C24 165.2(4) . . . . ?
Re2 N4 C27 C26 -170.8(4) . . . . ?
Re2 N4 C27 C28 11.3(5) . . . . ?
N1 C1 C2 C3 -2.8(6) . . . . ?
N1 C1 C18 N3 114.2(4) . . . . ?
N1 C1 C18 C19 -69.9(5) . . . . ?
N1 C5 C4 C3 2.0(6) . . . . ?
N1 C5 C6 N2 -2.8(5) . . . . ?
N1 C5 C6 C7 174.1(4) . . . . ?
N2 C6 C5 C4 -177.5(5) . . . . ?
N2 C6 C7 C8 2.9(6) . . . . ?
N2 C10 C9 C8 0.9(6) . . . . ?
N2 C10 C9 C14 179.1(5) . . . . ?
N2 C10 C11 C12 -179.6(5) . . . . ?
N3 C18 C1 C2 -73.0(5) . . . . ?
N3 C18 C19 C20 0.6(6) . . . . ?
N3 C22 C21 C20 -1.0(6) . . . . ?
N3 C22 C23 N4 6.4(5) . . . . ?
N3 C22 C23 C24 -176.4(5) . . . . ?
N4 C23 C22 C21 -169.4(5) . . . . ?
N4 C23 C24 C25 8.7(7) . . . . ?
N4 C27 C26 C25 3.8(6) . . . . ?
N4 C27 C26 C31 -177.3(5) . . . . ?
N4 C27 C28 C29 175.5(6) . . . . ?
C1 C2 C3 C4 2.9(7) . . . . ?
C1 C18 C19 C20 -175.1(5) . . . . ?
C2 C3 C4 C5 -2.5(7) . . . . ?
C3 C4 C5 C6 176.4(5) . . . . ?
C4 C5 C6 C7 -0.7(6) . . . . ?
C5 C6 C7 C8 -173.9(5) . . . . ?
C6 C7 C8 C9 -1.2(6) . . . . ?
C7 C8 C9 C10 -0.6(7) . . . . ?
C7 C8 C9 C14 -178.7(6) . . . . ?
C8 C9 C10 C11 -179.9(6) . . . . ?
C8 C9 C14 C13 -134.1(7) . . . . ?
C8 C9 C14 C15 132.7(7) . . . . ?
C9 C10 C11 C12 1.2(6) . . . . ?
C9 C14 C13 C12 -78.9(6) . . . . ?
C9 C14 C13 C16 40.7(6) . . . . ?
C9 C14 C13 C17 167.9(5) . . . . ?
C9 C14 C15 C12 81.8(6) . . . . ?
C10 C11 C12 C13 -47.2(6) . . . . ?
C10 C11 C12 C15 46.7(5) . . . . ?
C11 C12 C13 C14 81.1(6) . . . . ?
C11 C12 C13 C16 -41.0(6) . . . . ?
C11 C12 C13 C17 -166.2(6) . . . . ?
C11 C12 C15 C14 -84.8(5) . . . . ?
C12 C13 C14 C15 27.9(5) . . . . ?
C12 C15 C14 C13 -28.1(5) . . . . ?
C18 C19 C20 C21 -1.5(6) . . . . ?
C19 C20 C21 C22 1.7(6) . . . . ?
C20 C21 C22 C23 174.6(5) . . . . ?
C21 C22 C23 C24 7.8(6) . . . . ?
C22 C23 C24 C25 -168.4(6) . . . . ?
C23 C24 C25 C26 -0.9(8) . . . . ?
C24 C25 C26 C27 -5.1(8) . . . . ?
C24 C25 C26 C31 176.0(6) . . . . ?
C25 C26 C27 C28 -178.3(6) . . . . ?
C25 C26 C31 C30 -133.5(7) . . . . ?
C25 C26 C31 C32 134.1(7) . . . . ?
C26 C27 C28 C29 -2.5(5) . . . . ?
C26 C31 C30 C29 -80.4(5) . . . . ?
C26 C31 C30 C33 39.5(7) . . . . ?
C26 C31 C30 C34 168.6(6) . . . . ?
C26 C31 C32 C29 81.2(5) . . . . ?
C27 C28 C29 C30 -44.7(6) . . . . ?
C27 C28 C29 C32 49.4(5) . . . . ?
C28 C29 C30 C31 80.7(6) . . . . ?
C28 C29 C30 C33 -41.7(6) . . . . ?
C28 C29 C30 C34 -171.6(6) . . . . ?
C28 C29 C32 C31 -84.5(5) . . . . ?
C29 C30 C31 C32 26.8(4) . . . . ?
C29 C32 C31 C30 -27.3(4) . . . . ?



_olex2_exptl_crystal_mounting_method 'mounted on loop with oil'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
Re1 Cl1 1 1
Re1 Cl1A 1 1
Re1 O1 1 4
Re1 O1A 1 4
Re1 C35 1 2
Re1 C35A 1 2
O1 C35 1 3
O1A C35A 1 3

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 2.4478 0.0014 0.0014
2 0.0200 1.8786 0.0176 0.0176
3 0.0200 1.1497 0.0051 0.0051
4 0.0400 3.0235 0.0262 0.0262

_STOE_detector_distance          '85.0 mm'
_STOE_detector_pixelsize_x       '0.172 mm'
_STOE_detector_pixelsize_y       '0.172 mm'
_STOE_detector_size_x            '8.4 cm'
_STOE_detector_size_y            '10.6 cm'
_STOE_evaluation_integration_A   7.0
_STOE_evaluation_integration_B   0.5
_STOE_evaluation_integration_EMS 0.012
_STOE_evaluation_LANA_BIS_l_even_max 4
_STOE_evaluation_LANA_BIS_l_odd_max 1
_STOE_evaluation_LANA_BOS_l_even_max 4
_STOE_evaluation_LANA_BOS_l_odd_max 1
_STOE_evaluation_LANA_completeness 86.7
_STOE_evaluation_LANA_DXS_max_order 1
_STOE_evaluation_LANA_DYS_max_order 1
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 53.2
_STOE_evaluation_LANA_max_2theta_desired 53.2
_STOE_evaluation_LANA_mean_redundancy 4.0
_STOE_evaluation_LANA_number_refls_after_OR 58275
_STOE_evaluation_LANA_number_refls_outliers 14760
_STOE_evaluation_LANA_number_refls_total 73035
_STOE_evaluation_LANA_number_refls_unique 14577
_STOE_evaluation_LANA_number_refls_written 73035
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group 222
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta           6.5   12.1   17.7   23.3   28.9   34.5   40.1   45.7   51.3
#----------------------------------------------------------------------------
<Resolution>    4.20   2.60   1.80   1.38   1.12   0.94   0.82   0.73   0.66
N(total)         572   2145   4414   6261  10201  14263  16653  15301   3225
<Redundancy>     4.5    5.2    4.8    4.1    4.6    4.7    4.5    3.6    1.8
Complet. [%%]   100.0  100.0  100.0  100.0  100.0  100.0  100.0   96.5   45.1
<I/sigma>       96.9   59.9   43.8   31.0   17.9   10.4    5.5    3.0    1.7
R(int)         0.029  0.023  0.032  0.033  0.047  0.058  0.085  0.126  0.187
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     ATE515-D1-PE
_STOE_measurement_max_exposure_per_frame '10.0 s'
_STOE_measurement_mean_exposure_per_frame '10.0 s'
_STOE_measurement_min_exposure_per_frame '10.0 s'
_STOE_measurement_total_exposure_time '2.1 h'
_STOE_measurement_total_frame_number 761
_STOE_measurement_total_run_number 16
_STOE_measurement_tube_power     '43.6 W'
