# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_ava
_database_code_depnum_ccdc_archive 'CCDC 2431031'
loop_
_audit_author_name
_audit_author_address
'Konstantin Lyssenko'
;Chemical Department MSU
Russia
;
_audit_update_record             
;
2025-03-13 deposited with the CCDC.	2026-02-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H30 N3, C H Cl3, Cl'
_chemical_formula_sum            'C22 H31 Cl4 N3'
_chemical_formula_weight         479.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.8314(4)
_cell_length_b                   13.3665(6)
_cell_length_c                   18.6866(9)
_cell_angle_alpha                90
_cell_angle_beta                 91.067(2)
_cell_angle_gamma                90
_cell_volume                     2455.21(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    129(2)
_cell_measurement_reflns_used    584
_cell_measurement_theta_max      20.77
_cell_measurement_theta_min      2.18

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_F_000             1008
_exptl_transmission_factor_min   0.694
_exptl_transmission_factor_max   0.831
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.496
_shelx_estimated_absorpt_T_min   0.903
_shelx_estimated_absorpt_T_max   0.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1152 before and 0.0584 after correction.
The Ratio of minimum to maximum transmission is 0.8868.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      129(2)
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23698
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.180
_diffrn_reflns_theta_max         28.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6540
_reflns_number_gt                5193
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0432P)²+1.4112P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6540
_refine_ls_number_parameters     264
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0503
_refine_ls_wR_factor_ref         0.1228
_refine_ls_wR_factor_gt          0.1131
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.62776(5) 0.40257(3) 0.34463(2) 0.02224(11) Uani 1 1 d . . . . .
Cl1S Cl 0.60750(6) 0.43245(4) 0.57813(3) 0.03534(14) Uani 1 1 d . . . . .
Cl2S Cl 0.87975(6) 0.42255(6) 0.52324(4) 0.05128(19) Uani 1 1 d . . . . .
Cl3S Cl 0.73061(8) 0.24116(5) 0.54375(4) 0.0546(2) Uani 1 1 d . . . . .
N1 N 0.66558(15) 0.75626(12) 0.22643(9) 0.0212(3) Uani 1 1 d . . . . .
H1 H 0.727922 0.801575 0.217470 0.025 Uiso 1 1 calc R U . . .
N2 N 0.63121(16) 0.58380(12) 0.23898(9) 0.0224(3) Uani 1 1 d . . . . .
H2 H 0.639372 0.535856 0.271051 0.027 Uiso 1 1 calc R U . . .
N3 N 0.82664(16) 0.65840(12) 0.28402(9) 0.0235(3) Uani 1 1 d . . . . .
C1 C 0.70757(19) 0.66601(14) 0.24938(10) 0.0209(4) Uani 1 1 d . . . . .
C8 C 0.53888(19) 0.56714(13) 0.18125(10) 0.0210(4) Uani 1 1 d . . . . .
C2 C 0.52700(18) 0.78327(13) 0.21570(10) 0.0203(4) Uani 1 1 d . . . . .
C7 C 0.4890(2) 0.83320(14) 0.15344(11) 0.0247(4) Uani 1 1 d . . . . .
H7 H 0.555409 0.850752 0.119366 0.030 Uiso 1 1 calc R U . . .
C13 C 0.5603(2) 0.60657(15) 0.11376(11) 0.0253(4) Uani 1 1 d . . . . .
H13 H 0.638425 0.646208 0.105015 0.030 Uiso 1 1 calc R U . . .
C9 C 0.42618(19) 0.50727(15) 0.19343(11) 0.0257(4) Uani 1 1 d . . . . .
H9 H 0.411595 0.480106 0.239634 0.031 Uiso 1 1 calc R U . . .
C14 C 0.9066(2) 0.56527(16) 0.28463(12) 0.0289(4) Uani 1 1 d . . . . .
H14A H 0.850917 0.510599 0.263580 0.035 Uiso 1 1 calc R U . . .
H14B H 0.929680 0.546898 0.334723 0.035 Uiso 1 1 calc R U . . .
C10 C 0.3350(2) 0.48741(16) 0.13759(12) 0.0305(5) Uani 1 1 d . . . . .
H10 H 0.258574 0.445592 0.145444 0.037 Uiso 1 1 calc R U . . .
C3 C 0.4314(2) 0.76052(15) 0.26663(11) 0.0265(4) Uani 1 1 d . . . . .
H3 H 0.458278 0.728683 0.310098 0.032 Uiso 1 1 calc R U . . .
C6 C 0.3535(2) 0.85731(16) 0.14125(12) 0.0321(5) Uani 1 1 d . . . . .
H6 H 0.327233 0.891756 0.098731 0.038 Uiso 1 1 calc R U . . .
C18 C 0.8868(2) 0.74525(16) 0.32255(12) 0.0290(4) Uani 1 1 d . . . . .
H18A H 0.905161 0.799212 0.287756 0.035 Uiso 1 1 calc R U . . .
H18B H 0.974671 0.725030 0.344842 0.035 Uiso 1 1 calc R U . . .
C12 C 0.4668(2) 0.58762(16) 0.05942(12) 0.0314(5) Uani 1 1 d . . . . .
H12 H 0.479874 0.616055 0.013465 0.038 Uiso 1 1 calc R U . . .
C4 C 0.2962(2) 0.78466(16) 0.25357(13) 0.0329(5) Uani 1 1 d . . . . .
H4 H 0.230143 0.768824 0.288243 0.039 Uiso 1 1 calc R U . . .
C11 C 0.3549(2) 0.52818(17) 0.07072(12) 0.0339(5) Uani 1 1 d . . . . .
H11 H 0.291731 0.515282 0.032743 0.041 Uiso 1 1 calc R U . . .
C19 C 0.7943(2) 0.78537(16) 0.38019(12) 0.0324(5) Uani 1 1 d . . . . .
H19A H 0.710462 0.812109 0.357043 0.039 Uiso 1 1 calc R U . . .
H19B H 0.840749 0.841612 0.404943 0.039 Uiso 1 1 calc R U . . .
C15 C 1.0373(2) 0.57615(17) 0.24255(13) 0.0337(5) Uani 1 1 d . . . . .
H15A H 1.096406 0.625993 0.266997 0.040 Uiso 1 1 calc R U . . .
H15B H 1.085996 0.511310 0.243486 0.040 Uiso 1 1 calc R U . . .
C1S C 0.7159(2) 0.36825(17) 0.52067(11) 0.0292(4) Uani 1 1 d . . . . .
H1S H 0.678227 0.373205 0.470730 0.035 Uiso 1 1 calc R U . . .
C5 C 0.2563(2) 0.83161(16) 0.19053(14) 0.0359(5) Uani 1 1 d . . . . .
H5 H 0.162986 0.846015 0.181235 0.043 Uiso 1 1 calc R U . . .
C20 C 0.7544(2) 0.70746(19) 0.43582(13) 0.0394(5) Uani 1 1 d . . . . .
H20A H 0.711449 0.649692 0.411143 0.047 Uiso 1 1 calc R U . . .
H20B H 0.837542 0.683134 0.460979 0.047 Uiso 1 1 calc R U . . .
C16 C 1.0164(2) 0.60801(18) 0.16505(14) 0.0399(6) Uani 1 1 d . . . . .
H16A H 0.962749 0.670663 0.163851 0.048 Uiso 1 1 calc R U . . .
H16B H 1.106290 0.622671 0.144407 0.048 Uiso 1 1 calc R U . . .
C21 C 0.6565(3) 0.7489(2) 0.49055(14) 0.0468(6) Uani 1 1 d . . . . .
H21A H 0.577474 0.778301 0.465692 0.070 Uiso 1 1 calc R U . . .
H21B H 0.702615 0.800452 0.519358 0.070 Uiso 1 1 calc R U . . .
H21C H 0.626435 0.694737 0.521833 0.070 Uiso 1 1 calc R U . . .
C17 C 0.9448(3) 0.5309(2) 0.11868(16) 0.0532(7) Uani 1 1 d . . . . .
H17A H 0.940901 0.554393 0.069017 0.080 Uiso 1 1 calc R U . . .
H17B H 0.852178 0.520705 0.135789 0.080 Uiso 1 1 calc R U . . .
H17C H 0.994841 0.467526 0.121201 0.080 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
Cl1S C1S 1.752(2) . ?
Cl2S C1S 1.766(2) . ?
Cl3S C1S 1.758(2) . ?
N1 C1 1.343(2) . ?
N1 C2 1.420(2) . ?
N1 H1 0.8800 . ?
N2 C1 1.343(2) . ?
N2 C8 1.415(2) . ?
N2 H2 0.8800 . ?
N3 C1 1.331(2) . ?
N3 C14 1.472(3) . ?
N3 C18 1.483(3) . ?
C8 C13 1.386(3) . ?
C8 C9 1.389(3) . ?
C2 C3 1.383(3) . ?
C2 C7 1.387(3) . ?
C7 C6 1.385(3) . ?
C7 H7 0.9500 . ?
C13 C12 1.380(3) . ?
C13 H13 0.9500 . ?
C9 C10 1.389(3) . ?
C9 H9 0.9500 . ?
C14 C15 1.526(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C10 C11 1.380(3) . ?
C10 H10 0.9500 . ?
C3 C4 1.385(3) . ?
C3 H3 0.9500 . ?
C6 C5 1.383(3) . ?
C6 H6 0.9500 . ?
C18 C19 1.520(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C12 C11 1.377(3) . ?
C12 H12 0.9500 . ?
C4 C5 1.385(3) . ?
C4 H4 0.9500 . ?
C11 H11 0.9500 . ?
C19 C20 1.528(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C15 C16 1.520(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C1S H1S 1.0000 . ?
C5 H5 0.9500 . ?
C20 C21 1.522(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C16 C17 1.512(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 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
C1 N1 C2 124.19(16) . . ?
C1 N1 H1 117.9 . . ?
C2 N1 H1 117.9 . . ?
C1 N2 C8 126.03(16) . . ?
C1 N2 H2 117.0 . . ?
C8 N2 H2 117.0 . . ?
C1 N3 C14 122.20(17) . . ?
C1 N3 C18 121.01(16) . . ?
C14 N3 C18 116.77(16) . . ?
N3 C1 N1 119.11(17) . . ?
N3 C1 N2 119.48(17) . . ?
N1 C1 N2 121.41(17) . . ?
C13 C8 C9 120.20(18) . . ?
C13 C8 N2 121.86(17) . . ?
C9 C8 N2 117.92(17) . . ?
C3 C2 C7 120.47(18) . . ?
C3 C2 N1 120.60(17) . . ?
C7 C2 N1 118.94(17) . . ?
C6 C7 C2 119.57(19) . . ?
C6 C7 H7 120.2 . . ?
C2 C7 H7 120.2 . . ?
C12 C13 C8 119.29(19) . . ?
C12 C13 H13 120.4 . . ?
C8 C13 H13 120.4 . . ?
C10 C9 C8 119.5(2) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
N3 C14 C15 111.71(17) . . ?
N3 C14 H14A 109.3 . . ?
C15 C14 H14A 109.3 . . ?
N3 C14 H14B 109.3 . . ?
C15 C14 H14B 109.3 . . ?
H14A C14 H14B 107.9 . . ?
C11 C10 C9 120.3(2) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C2 C3 C4 119.3(2) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C6 C7 120.5(2) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
N3 C18 C19 112.44(17) . . ?
N3 C18 H18A 109.1 . . ?
C19 C18 H18A 109.1 . . ?
N3 C18 H18B 109.1 . . ?
C19 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
C11 C12 C13 121.1(2) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C5 C4 C3 120.8(2) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C12 C11 C10 119.6(2) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C18 C19 C20 113.95(19) . . ?
C18 C19 H19A 108.8 . . ?
C20 C19 H19A 108.8 . . ?
C18 C19 H19B 108.8 . . ?
C20 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C16 C15 C14 114.68(18) . . ?
C16 C15 H15A 108.6 . . ?
C14 C15 H15A 108.6 . . ?
C16 C15 H15B 108.6 . . ?
C14 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
Cl1S C1S Cl3S 111.78(12) . . ?
Cl1S C1S Cl2S 110.31(12) . . ?
Cl3S C1S Cl2S 108.65(12) . . ?
Cl1S C1S H1S 108.7 . . ?
Cl3S C1S H1S 108.7 . . ?
Cl2S C1S H1S 108.7 . . ?
C6 C5 C4 119.35(19) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C21 C20 C19 112.5(2) . . ?
C21 C20 H20A 109.1 . . ?
C19 C20 H20A 109.1 . . ?
C21 C20 H20B 109.1 . . ?
C19 C20 H20B 109.1 . . ?
H20A C20 H20B 107.8 . . ?
C17 C16 C15 114.1(2) . . ?
C17 C16 H16A 108.7 . . ?
C15 C16 H16A 108.7 . . ?
C17 C16 H16B 108.7 . . ?
C15 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 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
C14 N3 C1 N1 -153.90(18) . . . . ?
C18 N3 C1 N1 24.5(3) . . . . ?
C14 N3 C1 N2 27.0(3) . . . . ?
C18 N3 C1 N2 -154.58(18) . . . . ?
C2 N1 C1 N3 -153.64(18) . . . . ?
C2 N1 C1 N2 25.4(3) . . . . ?
C8 N2 C1 N3 -150.97(18) . . . . ?
C8 N2 C1 N1 30.0(3) . . . . ?
C1 N2 C8 C13 31.8(3) . . . . ?
C1 N2 C8 C9 -149.83(19) . . . . ?
C1 N1 C2 C3 46.0(3) . . . . ?
C1 N1 C2 C7 -134.23(19) . . . . ?
C3 C2 C7 C6 -2.2(3) . . . . ?
N1 C2 C7 C6 178.05(18) . . . . ?
C9 C8 C13 C12 1.5(3) . . . . ?
N2 C8 C13 C12 179.85(18) . . . . ?
C13 C8 C9 C10 -0.2(3) . . . . ?
N2 C8 C9 C10 -178.54(17) . . . . ?
C1 N3 C14 C15 111.4(2) . . . . ?
C18 N3 C14 C15 -67.1(2) . . . . ?
C8 C9 C10 C11 -1.1(3) . . . . ?
C7 C2 C3 C4 2.5(3) . . . . ?
N1 C2 C3 C4 -177.74(18) . . . . ?
C2 C7 C6 C5 -0.3(3) . . . . ?
C1 N3 C18 C19 58.7(2) . . . . ?
C14 N3 C18 C19 -122.81(19) . . . . ?
C8 C13 C12 C11 -1.7(3) . . . . ?
C2 C3 C4 C5 -0.4(3) . . . . ?
C13 C12 C11 C10 0.5(3) . . . . ?
C9 C10 C11 C12 0.9(3) . . . . ?
N3 C18 C19 C20 56.8(2) . . . . ?
N3 C14 C15 C16 -56.9(3) . . . . ?
C7 C6 C5 C4 2.3(3) . . . . ?
C3 C4 C5 C6 -2.0(3) . . . . ?
C18 C19 C20 C21 -177.26(19) . . . . ?
C14 C15 C16 C17 -66.7(3) . . . . ?

_refine_diff_density_max         0.558
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_16
_database_code_depnum_ccdc_archive 'CCDC 2431034'
loop_
_audit_author_name
_audit_author_address
'Konstantin Lyssenko'
;Chemical Department MSU
Russia
;
_audit_update_record             
;
2025-03-13 deposited with the CCDC.	2026-02-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(O4 Re), (C19 H26 N3)'
_chemical_formula_sum            'C19 H26 N3 O4 Re'
_chemical_formula_weight         546.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.268(2)
_cell_length_b                   15.741(4)
_cell_length_c                   28.086(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.410(7)
_cell_angle_gamma                90
_cell_volume                     4063.4(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    104(2)
_cell_measurement_reflns_used    4243
_cell_measurement_theta_max      29.98
_cell_measurement_theta_min      2.589

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_F_000             2144
_shelx_estimated_absorpt_T_max   0.532
_shelx_estimated_absorpt_T_min   0.446
_exptl_transmission_factor_max   0.672
_exptl_transmission_factor_min   0.364
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    6.009
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1507 before and 0.0590 after correction.
The Ratio of minimum to maximum transmission is 0.4709.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      104(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Bruker D8 Quest with Photon III detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25239
_diffrn_reflns_av_unetI/netI     0.0827
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.486
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7965
_reflns_number_gt                5077
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+66.1372P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7965
_refine_ls_number_parameters     467
_refine_ls_number_restraints     149
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0699
_refine_ls_wR_factor_ref         0.1411
_refine_ls_wR_factor_gt          0.1252
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.34101(5) 0.38858(3) 0.50407(2) 0.02057(13) Uani 1 1 d . . . . .
Re2 Re 0.84433(5) 0.10915(4) 0.50044(2) 0.02957(16) Uani 1 1 d . . . . .
O1 O 0.1993(7) 0.3224(5) 0.4801(3) 0.0230(18) Uani 1 1 d . . . . .
O2 O 0.2765(9) 0.4541(5) 0.5451(3) 0.030(2) Uani 1 1 d . . . . .
O3 O 0.4022(8) 0.4468(5) 0.4592(3) 0.0268(19) Uani 1 1 d . . . . .
O4 O 0.4846(8) 0.3268(6) 0.5314(3) 0.029(2) Uani 1 1 d . . . . .
O5 O 0.7275(9) 0.1721(6) 0.5289(3) 0.035(2) Uani 1 1 d . . . . .
O6 O 0.9428(10) 0.0457(8) 0.5430(4) 0.068(4) Uani 1 1 d . . . . .
O7 O 0.7411(9) 0.0482(6) 0.4576(4) 0.039(2) Uani 1 1 d . . . . .
O8 O 0.9629(9) 0.1735(6) 0.4743(3) 0.034(2) Uani 1 1 d . . . . .
N1 N -0.0951(9) 0.3567(7) 0.4360(3) 0.023(2) Uani 1 1 d . . . . .
H1A H -0.016753 0.339402 0.454506 0.028 Uiso 1 1 calc R U . . .
N2 N -0.3514(10) 0.3577(6) 0.4301(3) 0.023(2) Uani 1 1 d . . . . .
H2A H -0.421676 0.384599 0.442092 0.027 Uiso 1 1 calc R U . . .
N3 N -0.2113(11) 0.3631(7) 0.5034(4) 0.030(3) Uani 1 1 d . . . . .
H3B H -0.291958 0.355775 0.516342 0.036 Uiso 1 1 calc R U . . .
C1 C -0.2189(12) 0.3585(8) 0.4561(4) 0.023(3) Uani 1 1 d . . . . .
C2 C -0.0764(11) 0.3795(8) 0.3888(4) 0.0297(14) Uani 1 1 d D . . . .
C3 C -0.1526(12) 0.4465(8) 0.3646(5) 0.0297(14) Uani 1 1 d D . . . .
H3A H -0.223552 0.476582 0.379501 0.036 Uiso 1 1 calc R U . . .
C4 C -0.1247(12) 0.4691(8) 0.3190(5) 0.0297(14) Uani 1 1 d D . . . .
H4A H -0.203788 0.493866 0.298140 0.036 Uiso 1 1 d R U . A .
C5 C -0.032(2) 0.4144(15) 0.2977(10) 0.0297(14) Uani 0.52(3) 1 d D . P A 1
H5A H -0.017646 0.426137 0.265501 0.036 Uiso 0.52(3) 1 calc R U P A 1
C6 C 0.042(3) 0.3438(18) 0.3197(8) 0.0297(14) Uani 0.52(3) 1 d D . P A 1
H6A H 0.107204 0.310718 0.303797 0.036 Uiso 0.52(3) 1 calc R U P A 1
C7 C 0.015(3) 0.3253(17) 0.3662(8) 0.0297(14) Uani 0.52(3) 1 d D . P A 1
H7A H 0.057092 0.276621 0.382501 0.036 Uiso 0.52(3) 1 calc R U P A 1
C5' C -0.009(2) 0.4373(19) 0.2979(11) 0.0297(14) Uani 0.48(3) 1 d D . P A 2
H5'A H 0.011207 0.455149 0.267122 0.036 Uiso 0.48(3) 1 calc R U P A 2
C6' C 0.070(3) 0.382(2) 0.3232(8) 0.0297(14) Uani 0.48(3) 1 d D . P A 2
H6'A H 0.149509 0.357007 0.309706 0.036 Uiso 0.48(3) 1 calc R U P A 2
C7' C 0.047(2) 0.356(2) 0.3689(8) 0.0297(14) Uani 0.48(3) 1 d D . P A 2
H7'A H 0.117202 0.321014 0.387049 0.036 Uiso 0.48(3) 1 calc R U P A 2
C8 C -0.3882(12) 0.3171(7) 0.3848(4) 0.023(3) Uani 1 1 d . . . . .
C9 C -0.5011(13) 0.3529(9) 0.3541(5) 0.031(3) Uani 1 1 d . . . . .
H9A H -0.547077 0.403735 0.362418 0.038 Uiso 1 1 calc R U . . .
C10 C -0.5456(13) 0.3114(9) 0.3098(5) 0.040(4) Uani 1 1 d . . . . .
H10A H -0.622991 0.334884 0.288382 0.048 Uiso 1 1 calc R U . . .
C11 C -0.4808(16) 0.2395(10) 0.2975(5) 0.045(4) Uani 1 1 d . . . . .
H11A H -0.511903 0.212280 0.267752 0.054 Uiso 1 1 calc R U . . .
C12 C -0.3686(18) 0.2063(10) 0.3289(6) 0.050(4) Uani 1 1 d . . . . .
H12A H -0.320747 0.156459 0.320066 0.060 Uiso 1 1 calc R U . . .
C13 C -0.3233(16) 0.2435(9) 0.3732(5) 0.038(3) Uani 1 1 d . . . . .
H13A H -0.248628 0.218255 0.395006 0.046 Uiso 1 1 calc R U . . .
C14 C -0.0787(12) 0.3793(9) 0.5351(4) 0.032(3) Uani 1 1 d D . . . .
H14A H -0.023244 0.425232 0.521638 0.038 Uiso 0.545(12) 1 d R U P B 1
H14B H -0.017674 0.327502 0.538098 0.038 Uiso 0.545(12) 1 d R U P B 1
H14C H -0.049254 0.438912 0.530588 0.038 Uiso 0.455(12) 1 d R U P B 2
H14D H -0.001494 0.342262 0.525248 0.038 Uiso 0.455(12) 1 d R U P B 2
C15 C -0.116(4) 0.4051(14) 0.5836(7) 0.034(7) Uani 0.545(12) 1 d D . P B 1
H15A H -0.188015 0.451798 0.579516 0.040 Uiso 0.545(12) 1 calc R U P B 1
H15B H -0.027135 0.427079 0.603134 0.040 Uiso 0.545(12) 1 calc R U P B 1
C16 C -0.177(2) 0.3325(13) 0.6102(7) 0.024(4) Uani 0.545(12) 1 d D . P B 1
H16A H -0.269056 0.312321 0.591907 0.028 Uiso 0.545(12) 1 calc R U P B 1
H16B H -0.107207 0.284653 0.613484 0.028 Uiso 0.545(12) 1 calc R U P B 1
C17 C -0.205(3) 0.362(2) 0.6595(8) 0.035(8) Uani 0.545(12) 1 d D . P B 1
H17A H -0.115787 0.390222 0.675321 0.042 Uiso 0.545(12) 1 calc R U P B 1
H17B H -0.223255 0.311820 0.678894 0.042 Uiso 0.545(12) 1 calc R U P B 1
C18 C -0.331(3) 0.4231(15) 0.6595(8) 0.032(5) Uani 0.545(12) 1 d D . P B 1
H18A H -0.309792 0.475762 0.642500 0.039 Uiso 0.545(12) 1 calc R U P B 1
H18B H -0.419371 0.397114 0.641599 0.039 Uiso 0.545(12) 1 calc R U P B 1
C19 C -0.363(3) 0.446(2) 0.7095(8) 0.045(6) Uani 0.545(12) 1 d D . P B 1
H19A H -0.445259 0.485214 0.707277 0.067 Uiso 0.545(12) 1 calc R U P B 1
H19B H -0.386524 0.394164 0.726303 0.067 Uiso 0.545(12) 1 calc R U P B 1
H19C H -0.276883 0.472856 0.727204 0.067 Uiso 0.545(12) 1 calc R U P B 1
C15' C -0.090(4) 0.366(2) 0.5879(7) 0.034(7) Uani 0.455(12) 1 d D . P B 2
H15C H 0.007538 0.377981 0.605585 0.040 Uiso 0.455(12) 1 calc R U P B 2
H15D H -0.107490 0.304189 0.592200 0.040 Uiso 0.455(12) 1 calc R U P B 2
C16' C -0.200(2) 0.4132(16) 0.6134(8) 0.024(4) Uani 0.455(12) 1 d D . P B 2
H16C H -0.182974 0.474927 0.610310 0.028 Uiso 0.455(12) 1 calc R U P B 2
H16D H -0.298668 0.400806 0.596800 0.028 Uiso 0.455(12) 1 calc R U P B 2
C17' C -0.197(4) 0.392(3) 0.6661(9) 0.035(8) Uani 0.455(12) 1 d D . P B 2
H17C H -0.098760 0.405259 0.682775 0.042 Uiso 0.455(12) 1 calc R U P B 2
H17D H -0.212698 0.330297 0.669223 0.042 Uiso 0.455(12) 1 calc R U P B 2
C18' C -0.308(2) 0.439(2) 0.6917(12) 0.032(5) Uani 0.455(12) 1 d D . P B 2
H18C H -0.290243 0.424413 0.726280 0.039 Uiso 0.455(12) 1 calc R U P B 2
H18D H -0.292831 0.500442 0.688530 0.039 Uiso 0.455(12) 1 calc R U P B 2
C19' C -0.466(2) 0.418(2) 0.6734(12) 0.045(6) Uani 0.455(12) 1 d D . P B 2
H19D H -0.529485 0.451029 0.691797 0.067 Uiso 0.455(12) 1 calc R U P B 2
H19E H -0.485700 0.433794 0.639365 0.067 Uiso 0.455(12) 1 calc R U P B 2
H19F H -0.483106 0.357608 0.677193 0.067 Uiso 0.455(12) 1 calc R U P B 2
N4' N 0.2162(16) 0.1489(12) 0.5758(6) 0.015(3) Uani 0.584(13) 1 d D U P C 2
H4'A H 0.135906 0.121904 0.564390 0.019 Uiso 0.584(13) 1 calc R U P C 2
N5 N 0.2995(10) 0.1384(7) 0.5013(3) 0.028(2) Uani 1 1 d D U . . .
H5B H 0.209185 0.146391 0.488071 0.033 Uiso 1 1 calc R U . . .
N6 N 0.4640(9) 0.1379(6) 0.5707(4) 0.024(2) Uani 1 1 d D . . . .
H6B H 0.533679 0.152131 0.553682 0.028 Uiso 1 1 calc R U . . .
C20 C 0.3254(9) 0.1396(8) 0.5485(4) 0.028(3) Uani 1 1 d D . . . .
N4 N 0.202(2) 0.1272(16) 0.5673(9) 0.015(3) Uani 0.416(13) 1 d D U P C 1
H4B H 0.130788 0.097041 0.551802 0.019 Uiso 0.416(13) 1 calc R U P C 1
C21 C 0.188(4) 0.162(2) 0.6115(14) 0.030(2) Uani 0.416(13) 1 d . . P C 1
C22 C 0.093(3) 0.119(2) 0.6393(11) 0.030(2) Uani 0.416(13) 1 d . . P C 1
H22A H 0.049555 0.066571 0.628433 0.036 Uiso 0.416(13) 1 calc R U P C 1
C23 C 0.064(3) 0.153(2) 0.6811(11) 0.030(2) Uani 0.416(13) 1 d . . P C 1
H23A H 0.002509 0.123783 0.700169 0.036 Uiso 0.416(13) 1 calc R U P C 1
C24 C 0.126(4) 0.233(3) 0.6969(16) 0.030(2) Uani 0.416(13) 1 d . . P C 1
H24A H 0.103590 0.257946 0.725971 0.036 Uiso 0.416(13) 1 calc R U P C 1
C25 C 0.216(3) 0.274(2) 0.6709(12) 0.030(2) Uani 0.416(13) 1 d . . P C 1
H25A H 0.260439 0.326068 0.681383 0.036 Uiso 0.416(13) 1 calc R U P C 1
C26 C 0.243(4) 0.236(3) 0.6276(13) 0.030(2) Uani 0.416(13) 1 d . . P C 1
H26A H 0.304238 0.265972 0.608601 0.036 Uiso 0.416(13) 1 calc R U P C 1
C27 C 0.5046(12) 0.1147(8) 0.6192(5) 0.029(3) Uani 1 1 d . . . . .
C28 C 0.4379(14) 0.0493(9) 0.6413(6) 0.044(4) Uani 1 1 d . . . . .
H28A H 0.361823 0.017233 0.623972 0.053 Uiso 1 1 calc R U . . .
C29 C 0.4833(16) 0.0320(9) 0.6884(6) 0.052(5) Uani 1 1 d . . . . .
H29A H 0.439052 -0.013334 0.703465 0.063 Uiso 1 1 calc R U . . .
C30 C 0.5913(14) 0.0783(9) 0.7146(6) 0.043(4) Uani 1 1 d . . . . .
H30A H 0.617589 0.067749 0.747932 0.052 Uiso 1 1 calc R U . . .
C31 C 0.6599(15) 0.1396(11) 0.6918(6) 0.050(4) Uani 1 1 d . . . . .
H31A H 0.737348 0.170929 0.708959 0.060 Uiso 1 1 calc R U . . .
C32 C 0.6190(15) 0.1561(9) 0.6454(5) 0.041(4) Uani 1 1 d . . . . .
H32A H 0.670712 0.197891 0.629924 0.050 Uiso 1 1 calc R U . . .
C21' C 0.206(3) 0.1940(18) 0.6195(10) 0.030(2) Uani 0.584(13) 1 d . . P C 2
C22' C 0.103(2) 0.1706(17) 0.6486(8) 0.030(2) Uani 0.584(13) 1 d . . P C 2
H22B H 0.038998 0.124753 0.639499 0.036 Uiso 0.584(13) 1 calc R U P C 2
C23' C 0.094(3) 0.2136(18) 0.6912(11) 0.030(2) Uani 0.584(13) 1 d . . P C 2
H23B H 0.027661 0.195724 0.712200 0.036 Uiso 0.584(13) 1 calc R U P C 2
C24' C 0.186(2) 0.2846(15) 0.7027(8) 0.030(2) Uani 0.584(13) 1 d . . P C 2
H24B H 0.177726 0.316649 0.730932 0.036 Uiso 0.584(13) 1 calc R U P C 2
C25' C 0.286(2) 0.3069(16) 0.6732(8) 0.030(2) Uani 0.584(13) 1 d . . P C 2
H25B H 0.349768 0.353221 0.682041 0.036 Uiso 0.584(13) 1 calc R U P C 2
C26' C 0.298(3) 0.2644(16) 0.6312(9) 0.030(2) Uani 0.584(13) 1 d . . P C 2
H26B H 0.365753 0.281811 0.610543 0.036 Uiso 0.584(13) 1 calc R U P C 2
C33 C 0.4157(12) 0.1239(10) 0.4676(4) 0.042(3) Uani 1 1 d D U . . .
H33C H 0.493058 0.089599 0.483506 0.050 Uiso 0.5 1 d R U P D 2
H33D H 0.455548 0.177329 0.459246 0.050 Uiso 0.5 1 d R U P D 2
H33A H 0.445478 0.065429 0.468736 0.050 Uiso 0.5 1 d R U P E 1
H33B H 0.499198 0.158359 0.478176 0.050 Uiso 0.5 1 d R U P E 1
C34 C 0.355(3) 0.1467(19) 0.4167(7) 0.061(3) Uani 0.624(13) 1 d D . P F 1
H34A H 0.317142 0.205569 0.417113 0.073 Uiso 0.624(13) 1 calc R U P F 1
H34D H 0.436756 0.147369 0.397384 0.073 Uiso 0.624(13) 1 calc R U P F 1
C35 C 0.238(3) 0.0929(19) 0.3909(8) 0.061(3) Uani 0.624(13) 1 d D . P F 1
H35A H 0.148522 0.103294 0.406088 0.073 Uiso 0.624(13) 1 calc R U P F 1
H35D H 0.265567 0.033017 0.397581 0.073 Uiso 0.624(13) 1 calc R U P F 1
C36 C 0.196(3) 0.100(2) 0.3380(8) 0.061(3) Uani 0.624(13) 1 d D . P F 1
H36A H 0.170821 0.160644 0.331106 0.073 Uiso 0.624(13) 1 calc R U P F 1
H36D H 0.283543 0.087786 0.322678 0.073 Uiso 0.624(13) 1 calc R U P F 1
C37 C 0.075(2) 0.0484(19) 0.3129(10) 0.061(3) Uani 0.624(13) 1 d D . P F 1
H37A H 0.100665 -0.012591 0.316264 0.073 Uiso 0.624(13) 1 calc R U P F 1
H37B H 0.061850 0.062544 0.278281 0.073 Uiso 0.624(13) 1 calc R U P F 1
C38 C -0.064(2) 0.064(2) 0.3333(10) 0.061(3) Uani 0.624(13) 1 d D . P F 1
H38A H -0.141507 0.029454 0.316186 0.091 Uiso 0.624(13) 1 calc R U P F 1
H38B H -0.051147 0.049465 0.367429 0.091 Uiso 0.624(13) 1 calc R U P F 1
H38C H -0.089915 0.124508 0.329493 0.091 Uiso 0.624(13) 1 calc R U P F 1
C34' C 0.347(4) 0.082(3) 0.4232(11) 0.061(3) Uani 0.376(13) 1 d D . P F 2
H34B H 0.276409 0.037824 0.430308 0.073 Uiso 0.376(13) 1 calc R U P F 2
H34C H 0.420559 0.055735 0.405159 0.073 Uiso 0.376(13) 1 calc R U P F 2
C35' C 0.272(5) 0.155(3) 0.3961(14) 0.061(3) Uani 0.376(13) 1 d D . P F 2
H35B H 0.189916 0.174771 0.412627 0.073 Uiso 0.376(13) 1 calc R U P F 2
H35C H 0.340917 0.202667 0.395070 0.073 Uiso 0.376(13) 1 calc R U P F 2
C36' C 0.216(5) 0.128(4) 0.3461(15) 0.061(3) Uani 0.376(13) 1 d D . P F 2
H36B H 0.207798 0.177912 0.324738 0.073 Uiso 0.376(13) 1 calc R U P F 2
H36C H 0.286302 0.087824 0.334444 0.073 Uiso 0.376(13) 1 calc R U P F 2
C37' C 0.072(4) 0.086(3) 0.3437(15) 0.061(3) Uani 0.376(13) 1 d D . P F 2
H37C H 0.034329 0.086886 0.375138 0.073 Uiso 0.376(13) 1 calc R U P F 2
H37D H 0.075817 0.025967 0.332694 0.073 Uiso 0.376(13) 1 calc R U P F 2
C38' C -0.019(4) 0.139(3) 0.3076(15) 0.061(3) Uani 0.376(13) 1 d D . P F 2
H38D H -0.118752 0.116982 0.302839 0.091 Uiso 0.376(13) 1 calc R U P F 2
H38E H -0.019473 0.197664 0.319162 0.091 Uiso 0.376(13) 1 calc R U P F 2
H38F H 0.021650 0.137281 0.277092 0.091 Uiso 0.376(13) 1 calc R U P F 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 O2 1.710(8) . ?
Re1 O3 1.713(8) . ?
Re1 O1 1.742(7) . ?
Re1 O4 1.744(8) . ?
Re2 O6 1.725(9) . ?
Re2 O8 1.727(8) . ?
Re2 O7 1.727(9) . ?
Re2 O5 1.737(9) . ?
N1 C1 1.343(14) . ?
N1 C2 1.407(15) . ?
N1 H1A 0.8800 . ?
N2 C1 1.346(14) . ?
N2 C8 1.425(15) . ?
N2 H2A 0.8800 . ?
N3 C1 1.323(15) . ?
N3 C14 1.444(15) . ?
N3 H3B 0.8800 . ?
C2 C7' 1.384(14) . ?
C2 C3 1.395(12) . ?
C2 C7 1.408(14) . ?
C3 C4 1.387(17) . ?
C3 H3A 0.9500 . ?
C4 C5' 1.386(15) . ?
C4 C5 1.405(14) . ?
C4 H4A 0.9599 . ?
C5 C6 1.406(15) . ?
C5 H5A 0.9500 . ?
C6 C7 1.393(15) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C5' C6' 1.29(4) . ?
C5' H5'A 0.9500 . ?
C6' C7' 1.391(15) . ?
C6' H6'A 0.9500 . ?
C7' H7'A 0.9500 . ?
C8 C13 1.363(17) . ?
C8 C9 1.386(16) . ?
C9 C10 1.417(19) . ?
C9 H9A 0.9500 . ?
C10 C11 1.35(2) . ?
C10 H10A 0.9500 . ?
C11 C12 1.38(2) . ?
C11 H11A 0.9500 . ?
C12 C13 1.391(19) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C15 1.503(15) . ?
C14 C15' 1.516(15) . ?
C14 H14A 0.9901 . ?
C14 H14B 0.9898 . ?
C14 H14C 0.9901 . ?
C14 H14D 0.9899 . ?
C15 C16 1.516(15) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.512(15) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.514(15) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.512(15) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C15' C16' 1.521(15) . ?
C15' H15C 0.9900 . ?
C15' H15D 0.9900 . ?
C16' C17' 1.515(16) . ?
C16' H16C 0.9900 . ?
C16' H16D 0.9900 . ?
C17' C18' 1.516(16) . ?
C17' H17C 0.9900 . ?
C17' H17D 0.9900 . ?
C18' C19' 1.516(16) . ?
C18' H18C 0.9900 . ?
C18' H18D 0.9900 . ?
C19' H19D 0.9800 . ?
C19' H19E 0.9800 . ?
C19' H19F 0.9800 . ?
N4' C20 1.354(13) . ?
N4' C21' 1.43(3) . ?
N4' H4'A 0.8800 . ?
N5 C20 1.316(10) . ?
N5 C33 1.5397(11) . ?
N5 H5B 0.8800 . ?
N6 C20 1.353(10) . ?
N6 C27 1.414(16) . ?
N6 H6B 0.8800 . ?
C20 N4 1.336(14) . ?
N4 C21 1.38(4) . ?
N4 H4B 0.8800 . ?
C21 C26 1.33(5) . ?
C21 C22 1.43(5) . ?
C22 C23 1.35(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.44(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.34(5) . ?
C24 H24A 0.9500 . ?
C25 C26 1.40(5) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 C32 1.375(17) . ?
C27 C28 1.388(19) . ?
C28 C29 1.36(2) . ?
C28 H28A 0.9500 . ?
C29 C30 1.373(19) . ?
C29 H29A 0.9500 . ?
C30 C31 1.36(2) . ?
C30 H30A 0.9500 . ?
C31 C32 1.34(2) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C21' C22' 1.38(3) . ?
C21' C26' 1.41(3) . ?
C22' C23' 1.38(4) . ?
C22' H22B 0.9500 . ?
C23' C24' 1.42(3) . ?
C23' H23B 0.9500 . ?
C24' C25' 1.37(3) . ?
C24' H24B 0.9500 . ?
C25' C26' 1.37(3) . ?
C25' H25B 0.9500 . ?
C26' H26B 0.9500 . ?
C33 C34' 1.483(17) . ?
C33 C34 1.511(16) . ?
C33 H33C 0.9599 . ?
C33 H33D 0.9602 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C34 C35 1.490(16) . ?
C34 H34A 0.9900 . ?
C34 H34D 0.9900 . ?
C35 C36 1.490(16) . ?
C35 H35A 0.9900 . ?
C35 H35D 0.9900 . ?
C36 C37 1.486(16) . ?
C36 H36A 0.9900 . ?
C36 H36D 0.9900 . ?
C37 C38 1.497(16) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C34' C35' 1.500(18) . ?
C34' H34B 0.9900 . ?
C34' H34C 0.9900 . ?
C35' C36' 1.495(17) . ?
C35' H35B 0.9900 . ?
C35' H35C 0.9900 . ?
C36' C37' 1.487(18) . ?
C36' H36B 0.9900 . ?
C36' H36C 0.9900 . ?
C37' C38' 1.488(18) . ?
C37' H37C 0.9900 . ?
C37' H37D 0.9900 . ?
C38' H38D 0.9800 . ?
C38' H38E 0.9800 . ?
C38' H38F 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
O2 Re1 O3 110.5(4) . . ?
O2 Re1 O1 108.0(4) . . ?
O3 Re1 O1 109.8(4) . . ?
O2 Re1 O4 110.7(4) . . ?
O3 Re1 O4 108.4(4) . . ?
O1 Re1 O4 109.4(4) . . ?
O6 Re2 O8 109.0(4) . . ?
O6 Re2 O7 110.9(6) . . ?
O8 Re2 O7 110.8(4) . . ?
O6 Re2 O5 108.5(5) . . ?
O8 Re2 O5 109.3(4) . . ?
O7 Re2 O5 108.3(4) . . ?
C1 N1 C2 127.4(10) . . ?
C1 N1 H1A 116.3 . . ?
C2 N1 H1A 116.3 . . ?
C1 N2 C8 125.9(10) . . ?
C1 N2 H2A 117.1 . . ?
C8 N2 H2A 117.1 . . ?
C1 N3 C14 124.0(10) . . ?
C1 N3 H3B 118.0 . . ?
C14 N3 H3B 118.0 . . ?
N3 C1 N1 119.0(10) . . ?
N3 C1 N2 118.2(10) . . ?
N1 C1 N2 122.7(11) . . ?
C7' C2 C3 113.5(15) . . ?
C3 C2 C7 122.4(14) . . ?
C7' C2 N1 121.4(13) . . ?
C3 C2 N1 122.3(10) . . ?
C7 C2 N1 115.1(13) . . ?
C4 C3 C2 120.0(11) . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C5' C4 C3 123.3(17) . . ?
C3 C4 C5 115.6(16) . . ?
C5' C4 H4A 117.3 . . ?
C3 C4 H4A 116.8 . . ?
C5 C4 H4A 116.8 . . ?
C4 C5 C6 126(2) . . ?
C4 C5 H5A 116.9 . . ?
C6 C5 H5A 116.9 . . ?
C7 C6 C5 116(2) . . ?
C7 C6 H6A 122.0 . . ?
C5 C6 H6A 122.0 . . ?
C6 C7 C2 119(2) . . ?
C6 C7 H7A 120.4 . . ?
C2 C7 H7A 120.4 . . ?
C6' C5' C4 115(2) . . ?
C6' C5' H5'A 122.4 . . ?
C4 C5' H5'A 122.4 . . ?
C5' C6' C7' 124(2) . . ?
C5' C6' H6'A 118.1 . . ?
C7' C6' H6'A 118.1 . . ?
C2 C7' C6' 122(2) . . ?
C2 C7' H7'A 119.0 . . ?
C6' C7' H7'A 119.0 . . ?
C13 C8 C9 121.2(12) . . ?
C13 C8 N2 122.1(11) . . ?
C9 C8 N2 116.6(11) . . ?
C8 C9 C10 118.0(12) . . ?
C8 C9 H9A 121.0 . . ?
C10 C9 H9A 121.0 . . ?
C11 C10 C9 121.6(13) . . ?
C11 C10 H10A 119.2 . . ?
C9 C10 H10A 119.2 . . ?
C10 C11 C12 118.6(14) . . ?
C10 C11 H11A 120.7 . . ?
C12 C11 H11A 120.7 . . ?
C11 C12 C13 122.0(15) . . ?
C11 C12 H12A 119.0 . . ?
C13 C12 H12A 119.0 . . ?
C8 C13 C12 118.6(14) . . ?
C8 C13 H13A 120.7 . . ?
C12 C13 H13A 120.7 . . ?
N3 C14 C15 109.3(16) . . ?
N3 C14 C15' 114.8(18) . . ?
N3 C14 H14A 109.7 . . ?
C15 C14 H14A 109.8 . . ?
N3 C14 H14B 109.8 . . ?
C15 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
N3 C14 H14C 108.4 . . ?
C15' C14 H14C 108.3 . . ?
N3 C14 H14D 108.2 . . ?
C15' C14 H14D 109.3 . . ?
H14C C14 H14D 107.5 . . ?
C14 C15 C16 112.8(17) . . ?
C14 C15 H15A 109.0 . . ?
C16 C15 H15A 109.0 . . ?
C14 C15 H15B 109.0 . . ?
C16 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C17 C16 C15 110(2) . . ?
C17 C16 H16A 109.7 . . ?
C15 C16 H16A 109.7 . . ?
C17 C16 H16B 109.7 . . ?
C15 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
C16 C17 C18 115(2) . . ?
C16 C17 H17A 108.6 . . ?
C18 C17 H17A 108.6 . . ?
C16 C17 H17B 108.6 . . ?
C18 C17 H17B 108.6 . . ?
H17A C17 H17B 107.5 . . ?
C19 C18 C17 113(2) . . ?
C19 C18 H18A 109.0 . . ?
C17 C18 H18A 109.0 . . ?
C19 C18 H18B 109.0 . . ?
C17 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C15' C16' 122(2) . . ?
C14 C15' H15C 106.9 . . ?
C16' C15' H15C 106.9 . . ?
C14 C15' H15D 106.9 . . ?
C16' C15' H15D 106.9 . . ?
H15C C15' H15D 106.7 . . ?
C17' C16' C15' 115(2) . . ?
C17' C16' H16C 108.5 . . ?
C15' C16' H16C 108.5 . . ?
C17' C16' H16D 108.5 . . ?
C15' C16' H16D 108.5 . . ?
H16C C16' H16D 107.5 . . ?
C16' C17' C18' 115(3) . . ?
C16' C17' H17C 108.4 . . ?
C18' C17' H17C 108.4 . . ?
C16' C17' H17D 108.4 . . ?
C18' C17' H17D 108.4 . . ?
H17C C17' H17D 107.5 . . ?
C19' C18' C17' 115(3) . . ?
C19' C18' H18C 108.5 . . ?
C17' C18' H18C 108.5 . . ?
C19' C18' H18D 108.5 . . ?
C17' C18' H18D 108.5 . . ?
H18C C18' H18D 107.5 . . ?
C18' C19' H19D 109.5 . . ?
C18' C19' H19E 109.5 . . ?
H19D C19' H19E 109.5 . . ?
C18' C19' H19F 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
C20 N4' C21' 132.6(17) . . ?
C20 N4' H4'A 113.7 . . ?
C21' N4' H4'A 113.7 . . ?
C20 N5 C33 124.7(9) . . ?
C20 N5 H5B 117.6 . . ?
C33 N5 H5B 117.6 . . ?
C20 N6 C27 124.6(9) . . ?
C20 N6 H6B 117.7 . . ?
C27 N6 H6B 117.7 . . ?
N5 C20 N4 109.9(14) . . ?
N5 C20 N6 120.1(9) . . ?
N4 C20 N6 128.8(14) . . ?
N5 C20 N4' 121.2(11) . . ?
N6 C20 N4' 118.5(11) . . ?
C20 N4 C21 119(2) . . ?
C20 N4 H4B 120.6 . . ?
C21 N4 H4B 120.6 . . ?
C26 C21 N4 126(3) . . ?
C26 C21 C22 118(3) . . ?
N4 C21 C22 116(3) . . ?
C23 C22 C21 119(3) . . ?
C23 C22 H22A 120.3 . . ?
C21 C22 H22A 120.3 . . ?
C22 C23 C24 120(3) . . ?
C22 C23 H23A 119.9 . . ?
C24 C23 H23A 119.9 . . ?
C25 C24 C23 120(4) . . ?
C25 C24 H24A 119.9 . . ?
C23 C24 H24A 119.9 . . ?
C24 C25 C26 118(4) . . ?
C24 C25 H25A 121.0 . . ?
C26 C25 H25A 121.0 . . ?
C21 C26 C25 124(4) . . ?
C21 C26 H26A 118.0 . . ?
C25 C26 H26A 118.0 . . ?
C32 C27 C28 118.0(13) . . ?
C32 C27 N6 118.9(12) . . ?
C28 C27 N6 123.0(12) . . ?
C29 C28 C27 118.9(13) . . ?
C29 C28 H28A 120.5 . . ?
C27 C28 H28A 120.5 . . ?
C28 C29 C30 121.8(15) . . ?
C28 C29 H29A 119.1 . . ?
C30 C29 H29A 119.1 . . ?
C31 C30 C29 118.3(15) . . ?
C31 C30 H30A 120.8 . . ?
C29 C30 H30A 120.8 . . ?
C32 C31 C30 120.5(13) . . ?
C32 C31 H31A 119.7 . . ?
C30 C31 H31A 119.7 . . ?
C31 C32 C27 122.1(14) . . ?
C31 C32 H32A 118.9 . . ?
C27 C32 H32A 118.9 . . ?
C22' C21' C26' 121(2) . . ?
C22' C21' N4' 120(2) . . ?
C26' C21' N4' 119(2) . . ?
C21' C22' C23' 120(3) . . ?
C21' C22' H22B 119.9 . . ?
C23' C22' H22B 119.9 . . ?
C22' C23' C24' 119(3) . . ?
C22' C23' H23B 120.6 . . ?
C24' C23' H23B 120.6 . . ?
C25' C24' C23' 120(2) . . ?
C25' C24' H24B 120.1 . . ?
C23' C24' H24B 120.1 . . ?
C24' C25' C26' 122(2) . . ?
C24' C25' H25B 119.0 . . ?
C26' C25' H25B 119.0 . . ?
C25' C26' C21' 118(2) . . ?
C25' C26' H26B 121.0 . . ?
C21' C26' H26B 121.0 . . ?
C34' C33 N5 108.9(19) . . ?
C34 C33 N5 109.9(13) . . ?
C34' C33 H33C 110.8 . . ?
N5 C33 H33C 109.7 . . ?
C34' C33 H33D 108.8 . . ?
N5 C33 H33D 110.0 . . ?
H33C C33 H33D 108.6 . . ?
C34 C33 H33A 109.2 . . ?
N5 C33 H33A 110.1 . . ?
C34 C33 H33B 110.2 . . ?
N5 C33 H33B 109.1 . . ?
H33A C33 H33B 108.4 . . ?
C35 C34 C33 119(2) . . ?
C35 C34 H34A 107.6 . . ?
C33 C34 H34A 107.6 . . ?
C35 C34 H34D 107.6 . . ?
C33 C34 H34D 107.6 . . ?
H34A C34 H34D 107.0 . . ?
C34 C35 C36 121(2) . . ?
C34 C35 H35A 107.0 . . ?
C36 C35 H35A 107.0 . . ?
C34 C35 H35D 107.0 . . ?
C36 C35 H35D 107.0 . . ?
H35A C35 H35D 106.7 . . ?
C37 C36 C35 121(2) . . ?
C37 C36 H36A 107.1 . . ?
C35 C36 H36A 107.1 . . ?
C37 C36 H36D 107.1 . . ?
C35 C36 H36D 107.1 . . ?
H36A C36 H36D 106.8 . . ?
C36 C37 C38 111(2) . . ?
C36 C37 H37A 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 108.0 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C33 C34' C35' 102(3) . . ?
C33 C34' H34B 111.4 . . ?
C35' C34' H34B 111.4 . . ?
C33 C34' H34C 111.4 . . ?
C35' C34' H34C 111.4 . . ?
H34B C34' H34C 109.3 . . ?
C36' C35' C34' 110(4) . . ?
C36' C35' H35B 109.7 . . ?
C34' C35' H35B 109.7 . . ?
C36' C35' H35C 109.7 . . ?
C34' C35' H35C 109.7 . . ?
H35B C35' H35C 108.2 . . ?
C37' C36' C35' 112(4) . . ?
C37' C36' H36B 109.3 . . ?
C35' C36' H36B 109.3 . . ?
C37' C36' H36C 109.2 . . ?
C35' C36' H36C 109.2 . . ?
H36B C36' H36C 107.9 . . ?
C36' C37' C38' 102(4) . . ?
C36' C37' H37C 111.4 . . ?
C38' C37' H37C 111.4 . . ?
C36' C37' H37D 111.4 . . ?
C38' C37' H37D 111.4 . . ?
H37C C37' H37D 109.3 . . ?
C37' C38' H38D 109.5 . . ?
C37' C38' H38E 109.5 . . ?
H38D C38' H38E 109.5 . . ?
C37' C38' H38F 109.5 . . ?
H38D C38' H38F 109.5 . . ?
H38E C38' H38F 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
C14 N3 C1 N1 10(2) . . . . ?
C14 N3 C1 N2 -168.7(11) . . . . ?
C2 N1 C1 N3 -157.4(12) . . . . ?
C2 N1 C1 N2 21(2) . . . . ?
C8 N2 C1 N3 -150.2(12) . . . . ?
C8 N2 C1 N1 31.4(19) . . . . ?
C1 N1 C2 C7' -164(2) . . . . ?
C1 N1 C2 C3 36(2) . . . . ?
C1 N1 C2 C7 -138.5(18) . . . . ?
C7' C2 C3 C4 16(2) . . . . ?
C7 C2 C3 C4 -9(2) . . . . ?
N1 C2 C3 C4 176.7(11) . . . . ?
C2 C3 C4 C5' -10(2) . . . . ?
C2 C3 C4 C5 8(2) . . . . ?
C3 C4 C5 C6 -5(3) . . . . ?
C4 C5 C6 C7 3(4) . . . . ?
C5 C6 C7 C2 -3(3) . . . . ?
C3 C2 C7 C6 7(3) . . . . ?
N1 C2 C7 C6 -178.6(18) . . . . ?
C3 C4 C5' C6' 3(3) . . . . ?
C4 C5' C6' C7' -2(4) . . . . ?
C3 C2 C7' C6' -15(3) . . . . ?
N1 C2 C7' C6' -177(2) . . . . ?
C5' C6' C7' C2 9(4) . . . . ?
C1 N2 C8 C13 33.4(18) . . . . ?
C1 N2 C8 C9 -151.0(12) . . . . ?
C13 C8 C9 C10 -1.0(19) . . . . ?
N2 C8 C9 C10 -176.6(11) . . . . ?
C8 C9 C10 C11 0(2) . . . . ?
C9 C10 C11 C12 0(2) . . . . ?
C10 C11 C12 C13 2(2) . . . . ?
C9 C8 C13 C12 2(2) . . . . ?
N2 C8 C13 C12 177.9(12) . . . . ?
C11 C12 C13 C8 -3(2) . . . . ?
C1 N3 C14 C15 163.7(14) . . . . ?
C1 N3 C14 C15' -169.1(17) . . . . ?
N3 C14 C15 C16 70(3) . . . . ?
C14 C15 C16 C17 177(2) . . . . ?
C15 C16 C17 C18 71(3) . . . . ?
C16 C17 C18 C19 176(2) . . . . ?
N3 C14 C15' C16' -58(4) . . . . ?
C14 C15' C16' C17' 180(3) . . . . ?
C15' C16' C17' C18' -179(3) . . . . ?
C16' C17' C18' C19' 64(4) . . . . ?
C33 N5 C20 N4 -160.9(16) . . . . ?
C33 N5 C20 N6 7.9(19) . . . . ?
C33 N5 C20 N4' -176.9(14) . . . . ?
C27 N6 C20 N5 -160.9(11) . . . . ?
C27 N6 C20 N4 6(2) . . . . ?
C27 N6 C20 N4' 23.8(19) . . . . ?
C21' N4' C20 N5 -142(2) . . . . ?
C21' N4' C20 N6 33(3) . . . . ?
N5 C20 N4 C21 -151(2) . . . . ?
N6 C20 N4 C21 41(3) . . . . ?
C20 N4 C21 C26 35(5) . . . . ?
C20 N4 C21 C22 -152(3) . . . . ?
C26 C21 C22 C23 -1(5) . . . . ?
N4 C21 C22 C23 -175(3) . . . . ?
C21 C22 C23 C24 1(5) . . . . ?
C22 C23 C24 C25 -2(5) . . . . ?
C23 C24 C25 C26 2(5) . . . . ?
N4 C21 C26 C25 174(3) . . . . ?
C22 C21 C26 C25 2(5) . . . . ?
C24 C25 C26 C21 -2(5) . . . . ?
C20 N6 C27 C32 -143.9(12) . . . . ?
C20 N6 C27 C28 38.7(18) . . . . ?
C32 C27 C28 C29 3(2) . . . . ?
N6 C27 C28 C29 -179.4(13) . . . . ?
C27 C28 C29 C30 1(2) . . . . ?
C28 C29 C30 C31 -4(2) . . . . ?
C29 C30 C31 C32 2(2) . . . . ?
C30 C31 C32 C27 2(2) . . . . ?
C28 C27 C32 C31 -5(2) . . . . ?
N6 C27 C32 C31 177.6(13) . . . . ?
C20 N4' C21' C22' -157(2) . . . . ?
C20 N4' C21' C26' 25(4) . . . . ?
C26' C21' C22' C23' -3(4) . . . . ?
N4' C21' C22' C23' 179(2) . . . . ?
C21' C22' C23' C24' 3(4) . . . . ?
C22' C23' C24' C25' -3(3) . . . . ?
C23' C24' C25' C26' 3(3) . . . . ?
C24' C25' C26' C21' -2(3) . . . . ?
C22' C21' C26' C25' 2(3) . . . . ?
N4' C21' C26' C25' -180(2) . . . . ?
C20 N5 C33 C34' 150(2) . . . . ?
C20 N5 C33 C34 -166.8(15) . . . . ?
N5 C33 C34 C35 -68(3) . . . . ?
C33 C34 C35 C36 -167(3) . . . . ?
C34 C35 C36 C37 -178(3) . . . . ?
C35 C36 C37 C38 58(4) . . . . ?
N5 C33 C34' C35' 79(3) . . . . ?
C33 C34' C35' C36' 171(3) . . . . ?
C34' C35' C36' C37' 84(5) . . . . ?
C35' C36' C37' C38' 123(5) . . . . ?

_refine_diff_density_max         1.445
_refine_diff_density_min         -1.538
_refine_diff_density_rms         0.179

####################################################################### 
# 
# 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_lum
_database_code_depnum_ccdc_archive 'CCDC 2431033'
loop_
_audit_author_name
_audit_author_address
'Konstantin Lyssenko'
;Chemical Department MSU
Russia
;
_audit_update_record             
;
2025-03-13 deposited with the CCDC.	2026-02-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(Cl O4), (C19 H26 N3)'
_chemical_formula_sum            'C19 H26 Cl N3 O4'
_chemical_formula_weight         395.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.0266(15)
_cell_length_b                   28.876(5)
_cell_length_c                   17.378(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.200(5)
_cell_angle_gamma                90
_cell_volume                     4021.5(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    1951
_cell_measurement_theta_max      22.26
_cell_measurement_theta_min      2.42

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_F_000             1680
_exptl_transmission_factor_max   0.972
_exptl_transmission_factor_min   0.964
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.219
_shelx_estimated_absorpt_T_min   0.964
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1451 before and 0.0652 after correction.
The Ratio of minimum to maximum transmission is 0.7872.
The λ/2 correction factor is Not present.
;


_diffrn_ambient_temperature      103(2)
_diffrn_measurement_device_type  'Bruker D8 Quest with Photon III detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30456
_diffrn_reflns_av_unetI/netI     0.1647
_diffrn_reflns_av_R_equivalents  0.1663
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.835
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8772
_reflns_number_gt                4758
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0512P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8772
_refine_ls_number_parameters     488
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1499
_refine_ls_R_factor_gt           0.0717
_refine_ls_wR_factor_ref         0.1792
_refine_ls_wR_factor_gt          0.1492
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.52748(11) 0.73916(3) 0.54012(5) 0.0243(2) Uani 1 1 d . . . . .
Cl2 Cl 0.05889(11) 0.76838(4) 0.79295(5) 0.0277(2) Uani 1 1 d . . . . .
O1 O 0.6839(4) 0.72644(13) 0.57713(17) 0.0517(9) Uani 1 1 d . . . . .
O2 O 0.5511(4) 0.77311(11) 0.48164(16) 0.0448(8) Uani 1 1 d . . . . .
O3 O 0.4452(5) 0.69953(11) 0.50578(17) 0.0568(10) Uani 1 1 d . . . . .
O4 O 0.4227(3) 0.75801(10) 0.59716(14) 0.0336(7) Uani 1 1 d . . . . .
O5 O -0.1071(4) 0.78365(15) 0.7992(3) 0.0844(14) Uani 1 1 d . . . . .
O6 O 0.0618(5) 0.71918(11) 0.79049(17) 0.0525(9) Uani 1 1 d . . . . .
O7 O 0.1553(3) 0.78508(11) 0.85839(15) 0.0403(8) Uani 1 1 d . . . . .
O8 O 0.1312(5) 0.78539(13) 0.72488(16) 0.0646(12) Uani 1 1 d . . . . .
N5 N 0.0162(4) 0.67645(10) 0.50140(16) 0.0206(7) Uani 1 1 d . . . . .
H5 H 0.034433 0.690070 0.457354 0.025 Uiso 1 1 calc R U . . .
N1 N 0.4963(3) 0.83145(11) 0.85078(16) 0.0211(7) Uani 1 1 d . . . . .
H1 H 0.527436 0.823218 0.898169 0.025 Uiso 1 1 calc R U . . .
N6 N 0.0614(4) 0.74572(11) 0.56451(16) 0.0230(7) Uani 1 1 d . . . . .
H6 H 0.106211 0.759954 0.605384 0.028 Uiso 1 1 calc R U . . .
N2 N 0.5557(4) 0.81329(11) 0.72348(16) 0.0223(7) Uani 1 1 d . . . . .
H2 H 0.536689 0.792461 0.687074 0.027 Uiso 1 1 calc R U . . .
N4 N 0.0919(4) 0.67918(11) 0.63439(16) 0.0234(7) Uani 1 1 d . . . . .
H4 H 0.071093 0.695076 0.675965 0.028 Uiso 1 1 calc R U . . .
N3 N 0.5127(4) 0.75614(12) 0.81253(16) 0.0261(7) Uani 1 1 d . . . . .
H3 H 0.473403 0.749191 0.857372 0.031 Uiso 1 1 calc R U . . .
C1 C 0.5211(4) 0.80033(14) 0.7951(2) 0.0221(8) Uani 1 1 d . . . . .
C2 C 0.4248(4) 0.87628(13) 0.84120(19) 0.0210(8) Uani 1 1 d . . . . .
C3 C 0.4737(5) 0.90956(14) 0.8957(2) 0.0263(9) Uani 1 1 d . . . . .
H3A H 0.550674 0.901878 0.937258 0.032 Uiso 1 1 calc R U . . .
C4 C 0.4099(5) 0.95360(14) 0.8892(2) 0.0287(9) Uani 1 1 d . . . . .
H4A H 0.441298 0.976234 0.926906 0.034 Uiso 1 1 calc R U . . .
C5 C 0.3009(5) 0.96520(14) 0.8283(2) 0.0267(9) Uani 1 1 d . . . . .
H5A H 0.259394 0.995929 0.823297 0.032 Uiso 1 1 calc R U . . .
C6 C 0.2520(4) 0.93206(14) 0.7746(2) 0.0257(9) Uani 1 1 d . . . . .
H6A H 0.176598 0.940160 0.732658 0.031 Uiso 1 1 calc R U . . .
C7 C 0.3112(4) 0.88732(13) 0.7808(2) 0.0213(8) Uani 1 1 d . . . . .
H7 H 0.274819 0.864420 0.744394 0.026 Uiso 1 1 calc R U . . .
C8 C 0.6192(4) 0.85648(14) 0.6994(2) 0.0234(8) Uani 1 1 d . . . . .
C9 C 0.7266(4) 0.88280(14) 0.7479(2) 0.0264(9) Uani 1 1 d . . . . .
H9 H 0.764205 0.871440 0.797124 0.032 Uiso 1 1 calc R U . . .
C10 C 0.7773(5) 0.92582(15) 0.7227(2) 0.0330(10) Uani 1 1 d . . . . .
H10 H 0.847857 0.944406 0.755761 0.040 Uiso 1 1 calc R U . . .
C11 C 0.7270(5) 0.94210(15) 0.6506(2) 0.0360(10) Uani 1 1 d . . . . .
H11 H 0.760481 0.971936 0.634313 0.043 Uiso 1 1 calc R U . . .
C12 C 0.6271(5) 0.91439(15) 0.6021(2) 0.0315(10) Uani 1 1 d . . . . .
H12 H 0.595586 0.924974 0.551612 0.038 Uiso 1 1 calc R U . . .
C13 C 0.5727(4) 0.87176(14) 0.6258(2) 0.0238(8) Uani 1 1 d . . . . .
H13 H 0.504142 0.853060 0.592050 0.029 Uiso 1 1 calc R U . . .
C14 C 0.5619(5) 0.71757(14) 0.7650(2) 0.0271(9) Uani 1 1 d . . . . .
H14A H 0.657800 0.726938 0.735091 0.033 Uiso 1 1 calc R U . . .
H14B H 0.468271 0.709339 0.727983 0.033 Uiso 1 1 calc R U . . .
C15 C 0.6096(5) 0.67577(14) 0.8139(2) 0.0298(9) Uani 1 1 d . . . . .
H15A H 0.516479 0.667727 0.846462 0.036 Uiso 1 1 calc R U . . .
H15B H 0.708178 0.683364 0.848417 0.036 Uiso 1 1 calc R U . . .
C16 C 0.6495(5) 0.63463(14) 0.7642(2) 0.0331(10) Uani 1 1 d . . . . .
H16A H 0.736499 0.643956 0.729055 0.040 Uiso 1 1 calc R U . . .
H16B H 0.548194 0.626471 0.731889 0.040 Uiso 1 1 calc R U . . .
C17 C 0.7095(5) 0.59160(15) 0.8083(2) 0.0368(10) Uani 1 1 d . . . . .
H17A H 0.736286 0.567335 0.770665 0.044 Uiso 1 1 calc R U . . .
H17B H 0.813925 0.599301 0.838604 0.044 Uiso 1 1 calc R U . . .
C18 C 0.5859(5) 0.57208(15) 0.8622(2) 0.0341(10) Uani 1 1 d . . . . .
H18A H 0.475403 0.569575 0.834209 0.041 Uiso 1 1 calc R U . . .
H18B H 0.574907 0.593890 0.905556 0.041 Uiso 1 1 calc R U . . .
C19 C 0.6355(6) 0.52485(15) 0.8943(2) 0.0428(11) Uani 1 1 d . . . . .
H19A H 0.641639 0.502677 0.851848 0.064 Uiso 1 1 calc R U . . .
H19B H 0.552213 0.514361 0.929562 0.064 Uiso 1 1 calc R U . . .
H19C H 0.744770 0.527027 0.922195 0.064 Uiso 1 1 calc R U . . .
C20 C 0.0563(4) 0.70023(13) 0.5663(2) 0.0208(8) Uani 1 1 d . . . . .
C21 C 0.1594(4) 0.63419(13) 0.64643(19) 0.0214(8) Uani 1 1 d . . . . .
C22 C 0.2652(4) 0.61385(13) 0.59564(19) 0.0208(8) Uani 1 1 d . . . . .
H22 H 0.296272 0.630485 0.551502 0.025 Uiso 1 1 calc R U . . .
C23 C 0.3254(5) 0.56979(14) 0.6088(2) 0.0269(9) Uani 1 1 d . . . . .
H23 H 0.396222 0.556007 0.573215 0.032 Uiso 1 1 calc R U . . .
C24 C 0.2832(5) 0.54525(15) 0.6739(2) 0.0291(9) Uani 1 1 d . . . . .
H24 H 0.323336 0.514635 0.682625 0.035 Uiso 1 1 calc R U . . .
C25 C 0.1820(5) 0.56610(15) 0.7259(2) 0.0318(10) Uani 1 1 d . . . . .
H25 H 0.155301 0.550035 0.771319 0.038 Uiso 1 1 calc R U . . .
C26 C 0.1195(5) 0.61013(14) 0.7121(2) 0.0260(9) Uani 1 1 d . . . . .
H26 H 0.048938 0.623982 0.747698 0.031 Uiso 1 1 calc R U . . .
C27 C -0.0531(4) 0.63135(13) 0.4979(2) 0.0200(8) Uani 1 1 d . . . . .
C28 C -0.0058(4) 0.60145(14) 0.4398(2) 0.0249(9) Uani 1 1 d . . . . .
H28 H 0.066437 0.611799 0.401898 0.030 Uiso 1 1 calc R U . . .
C29 C -0.0658(5) 0.55661(14) 0.4383(2) 0.0265(9) Uani 1 1 d . . . . .
H29 H -0.036117 0.536193 0.398464 0.032 Uiso 1 1 calc R U . . .
C30 C -0.1686(4) 0.54110(14) 0.4941(2) 0.0259(9) Uani 1 1 d . . . . .
H30 H -0.204382 0.509736 0.494207 0.031 Uiso 1 1 calc R U . . .
C31 C -0.2192(4) 0.57145(14) 0.5500(2) 0.0257(9) Uani 1 1 d . . . . .
H31 H -0.292135 0.561049 0.587558 0.031 Uiso 1 1 calc R U . . .
C32 C -0.1638(4) 0.61694(14) 0.55125(19) 0.0227(8) Uani 1 1 d . . . . .
H32 H -0.201587 0.638030 0.588441 0.027 Uiso 1 1 calc R U . . .
C33 C -0.0012(5) 0.77450(14) 0.5003(2) 0.0265(9) Uani 1 1 d . . . . .
H33A H -0.107744 0.761585 0.478252 0.032 Uiso 1 1 calc R U . . .
H33B H 0.079974 0.774408 0.459437 0.032 Uiso 1 1 calc R U . . .
C34 C -0.0286(5) 0.82362(15) 0.5269(2) 0.0313(10) Uani 1 1 d . . . . .
H34A H -0.100060 0.823100 0.571539 0.038 Uiso 1 1 calc R U . . .
H34B H -0.088533 0.841119 0.484942 0.038 Uiso 1 1 calc R U . . .
C35 C 0.1348(5) 0.84873(15) 0.5501(2) 0.0332(10) Uani 1 1 d D . . . .
H35A H 0.193737 0.831134 0.592300 0.040 Uiso 0.875(4) 1 d R U P A 1
H35B H 0.206497 0.848534 0.505590 0.040 Uiso 0.875(4) 1 d R U P A 1
H35C H 0.205037 0.827304 0.582420 0.040 Uiso 0.125(4) 1 d R U P A 2
H35D H 0.107417 0.875314 0.583110 0.040 Uiso 0.125(4) 1 d R U P A 2
C36 C 0.1145(6) 0.89766(16) 0.5758(2) 0.0321(7) Uani 0.875(4) 1 d D . P A 1
H36A H 0.225552 0.909986 0.592887 0.039 Uiso 0.875(4) 1 calc R U P A 1
H36B H 0.044594 0.897832 0.620997 0.039 Uiso 0.875(4) 1 calc R U P A 1
C37 C 0.0360(6) 0.93007(17) 0.5149(2) 0.0321(7) Uani 0.875(4) 1 d D . P A 1
H37A H -0.075666 0.918043 0.498081 0.039 Uiso 0.875(4) 1 calc R U P A 1
H37B H 0.020380 0.960876 0.538403 0.039 Uiso 0.875(4) 1 calc R U P A 1
C38 C 0.1381(6) 0.93577(17) 0.4446(3) 0.0321(7) Uani 0.875(4) 1 d D . P A 1
H38A H 0.082623 0.957927 0.408950 0.048 Uiso 0.875(4) 1 calc R U P A 1
H38B H 0.147974 0.905791 0.418832 0.048 Uiso 0.875(4) 1 calc R U P A 1
H38C H 0.249498 0.947281 0.460637 0.048 Uiso 0.875(4) 1 calc R U P A 1
C36' C 0.230(3) 0.8665(11) 0.4877(13) 0.0321(7) Uani 0.125(4) 1 d D . P A 2
H36C H 0.290989 0.840505 0.464958 0.039 Uiso 0.125(4) 1 calc R U P A 2
H36D H 0.313565 0.888879 0.509075 0.039 Uiso 0.125(4) 1 calc R U P A 2
C37' C 0.125(4) 0.8896(9) 0.4256(16) 0.0321(7) Uani 0.125(4) 1 d D . P A 2
H37C H 0.026895 0.869821 0.412265 0.039 Uiso 0.125(4) 1 calc R U P A 2
H37D H 0.190374 0.892165 0.379117 0.039 Uiso 0.125(4) 1 calc R U P A 2
C38' C 0.066(4) 0.9367(10) 0.447(2) 0.0321(7) Uani 0.125(4) 1 d D . P A 2
H38D H -0.022732 0.946585 0.408932 0.048 Uiso 0.125(4) 1 calc R U P A 2
H38E H 0.158848 0.958583 0.446341 0.048 Uiso 0.125(4) 1 calc R U P A 2
H38F H 0.021861 0.935731 0.498017 0.048 Uiso 0.125(4) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 O1 1.426(3) . ?
Cl1 O2 1.432(3) . ?
Cl1 O3 1.434(3) . ?
Cl1 O4 1.442(3) . ?
Cl2 O5 1.414(3) . ?
Cl2 O6 1.422(3) . ?
Cl2 O7 1.423(3) . ?
Cl2 O8 1.433(3) . ?
N5 C20 1.344(4) . ?
N5 C27 1.416(5) . ?
N5 H5 0.8800 . ?
N1 C1 1.343(5) . ?
N1 C2 1.422(5) . ?
N1 H1 0.8800 . ?
N6 C20 1.315(5) . ?
N6 C33 1.458(4) . ?
N6 H6 0.8800 . ?
N2 C1 1.344(4) . ?
N2 C8 1.419(5) . ?
N2 H2 0.8800 . ?
N4 C20 1.347(4) . ?
N4 C21 1.418(5) . ?
N4 H4 0.8800 . ?
N3 C1 1.314(5) . ?
N3 C14 1.454(5) . ?
N3 H3 0.8800 . ?
C2 C7 1.388(5) . ?
C2 C3 1.390(5) . ?
C3 C4 1.373(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.376(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.378(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.379(5) . ?
C6 H6A 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.384(5) . ?
C8 C9 1.396(5) . ?
C9 C10 1.385(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.378(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.377(5) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.514(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.514(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.524(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.511(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.518(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 C26 1.389(5) . ?
C21 C22 1.389(5) . ?
C22 C23 1.375(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.394(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.384(5) . ?
C27 C28 1.397(5) . ?
C28 C29 1.381(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.385(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.386(5) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.512(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.533(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36' 1.454(15) . ?
C35 C36 1.493(6) . ?
C35 H35A 0.9901 . ?
C35 H35B 0.9899 . ?
C35 H35C 0.9901 . ?
C35 H35D 0.9899 . ?
C36 C37 1.523(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.517(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C36' C37' 1.489(15) . ?
C36' H36C 0.9900 . ?
C36' H36D 0.9900 . ?
C37' C38' 1.492(16) . ?
C37' H37C 0.9900 . ?
C37' H37D 0.9900 . ?
C38' H38D 0.9800 . ?
C38' H38E 0.9800 . ?
C38' H38F 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
O1 Cl1 O2 110.4(2) . . ?
O1 Cl1 O3 110.8(2) . . ?
O2 Cl1 O3 109.08(19) . . ?
O1 Cl1 O4 108.63(17) . . ?
O2 Cl1 O4 109.55(19) . . ?
O3 Cl1 O4 108.34(19) . . ?
O5 Cl2 O6 109.4(2) . . ?
O5 Cl2 O7 107.8(2) . . ?
O6 Cl2 O7 110.7(2) . . ?
O5 Cl2 O8 112.6(3) . . ?
O6 Cl2 O8 108.0(2) . . ?
O7 Cl2 O8 108.43(19) . . ?
C20 N5 C27 125.5(3) . . ?
C20 N5 H5 117.2 . . ?
C27 N5 H5 117.2 . . ?
C1 N1 C2 126.9(3) . . ?
C1 N1 H1 116.6 . . ?
C2 N1 H1 116.6 . . ?
C20 N6 C33 125.3(3) . . ?
C20 N6 H6 117.4 . . ?
C33 N6 H6 117.4 . . ?
C1 N2 C8 127.9(3) . . ?
C1 N2 H2 116.1 . . ?
C8 N2 H2 116.1 . . ?
C20 N4 C21 127.1(3) . . ?
C20 N4 H4 116.4 . . ?
C21 N4 H4 116.4 . . ?
C1 N3 C14 126.4(3) . . ?
C1 N3 H3 116.8 . . ?
C14 N3 H3 116.8 . . ?
N3 C1 N1 118.2(3) . . ?
N3 C1 N2 120.0(3) . . ?
N1 C1 N2 121.8(4) . . ?
C7 C2 C3 120.3(4) . . ?
C7 C2 N1 122.8(3) . . ?
C3 C2 N1 116.9(3) . . ?
C4 C3 C2 119.6(4) . . ?
C4 C3 H3A 120.2 . . ?
C2 C3 H3A 120.2 . . ?
C3 C4 C5 120.5(4) . . ?
C3 C4 H4A 119.8 . . ?
C5 C4 H4A 119.8 . . ?
C4 C5 C6 119.8(4) . . ?
C4 C5 H5A 120.1 . . ?
C6 C5 H5A 120.1 . . ?
C5 C6 C7 120.9(3) . . ?
C5 C6 H6A 119.5 . . ?
C7 C6 H6A 119.5 . . ?
C6 C7 C2 118.9(4) . . ?
C6 C7 H7 120.5 . . ?
C2 C7 H7 120.5 . . ?
C13 C8 C9 120.6(4) . . ?
C13 C8 N2 118.0(3) . . ?
C9 C8 N2 121.3(3) . . ?
C10 C9 C8 118.7(4) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C11 C10 C9 121.1(4) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C12 119.1(4) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C13 C12 C11 121.2(4) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C8 119.2(4) . . ?
C12 C13 H13 120.4 . . ?
C8 C13 H13 120.4 . . ?
N3 C14 C15 111.1(3) . . ?
N3 C14 H14A 109.4 . . ?
C15 C14 H14A 109.4 . . ?
N3 C14 H14B 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C14 C15 C16 111.1(3) . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C16 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C15 C16 C17 115.0(3) . . ?
C15 C16 H16A 108.5 . . ?
C17 C16 H16A 108.5 . . ?
C15 C16 H16B 108.5 . . ?
C17 C16 H16B 108.5 . . ?
H16A C16 H16B 107.5 . . ?
C18 C17 C16 114.6(4) . . ?
C18 C17 H17A 108.6 . . ?
C16 C17 H17A 108.6 . . ?
C18 C17 H17B 108.6 . . ?
C16 C17 H17B 108.6 . . ?
H17A C17 H17B 107.6 . . ?
C17 C18 C19 113.3(3) . . ?
C17 C18 H18A 108.9 . . ?
C19 C18 H18A 108.9 . . ?
C17 C18 H18B 108.9 . . ?
C19 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N6 C20 N5 119.8(3) . . ?
N6 C20 N4 117.8(3) . . ?
N5 C20 N4 122.4(3) . . ?
C26 C21 C22 119.2(4) . . ?
C26 C21 N4 118.4(3) . . ?
C22 C21 N4 122.4(3) . . ?
C23 C22 C21 120.5(3) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 120.4(4) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C25 C24 C23 119.1(4) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C26 C25 C24 120.4(4) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C21 120.3(4) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C32 C27 C28 120.6(4) . . ?
C32 C27 N5 120.9(3) . . ?
C28 C27 N5 118.5(3) . . ?
C29 C28 C27 119.0(3) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C28 C29 C30 120.8(4) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C29 C30 C31 119.7(4) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C30 C31 C32 120.3(3) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C27 C32 C31 119.4(3) . . ?
C27 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
N6 C33 C34 110.5(3) . . ?
N6 C33 H33A 109.6 . . ?
C34 C33 H33A 109.6 . . ?
N6 C33 H33B 109.6 . . ?
C34 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
C33 C34 C35 112.8(3) . . ?
C33 C34 H34A 109.0 . . ?
C35 C34 H34A 109.0 . . ?
C33 C34 H34B 109.0 . . ?
C35 C34 H34B 109.0 . . ?
H34A C34 H34B 107.8 . . ?
C36' C35 C34 116.6(13) . . ?
C36 C35 C34 114.8(4) . . ?
C36 C35 H35A 108.7 . . ?
C34 C35 H35A 108.6 . . ?
C36 C35 H35B 108.5 . . ?
C34 C35 H35B 108.5 . . ?
H35A C35 H35B 107.5 . . ?
C36' C35 H35C 109.7 . . ?
C34 C35 H35C 107.8 . . ?
C36' C35 H35D 107.6 . . ?
C34 C35 H35D 107.7 . . ?
H35C C35 H35D 107.1 . . ?
C35 C36 C37 114.9(4) . . ?
C35 C36 H36A 108.5 . . ?
C37 C36 H36A 108.5 . . ?
C35 C36 H36B 108.5 . . ?
C37 C36 H36B 108.5 . . ?
H36A C36 H36B 107.5 . . ?
C38 C37 C36 113.9(4) . . ?
C38 C37 H37A 108.8 . . ?
C36 C37 H37A 108.8 . . ?
C38 C37 H37B 108.8 . . ?
C36 C37 H37B 108.8 . . ?
H37A C37 H37B 107.7 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C36' C37' 114(2) . . ?
C35 C36' H36C 108.9 . . ?
C37' C36' H36C 108.9 . . ?
C35 C36' H36D 108.9 . . ?
C37' C36' H36D 108.9 . . ?
H36C C36' H36D 107.7 . . ?
C36' C37' C38' 114(3) . . ?
C36' C37' H37C 108.7 . . ?
C38' C37' H37C 108.7 . . ?
C36' C37' H37D 108.7 . . ?
C38' C37' H37D 108.7 . . ?
H37C C37' H37D 107.6 . . ?
C37' C38' H38D 109.5 . . ?
C37' C38' H38E 109.5 . . ?
H38D C38' H38E 109.5 . . ?
C37' C38' H38F 109.5 . . ?
H38D C38' H38F 109.5 . . ?
H38E C38' H38F 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
C14 N3 C1 N1 -169.3(3) . . . . ?
C14 N3 C1 N2 10.0(5) . . . . ?
C2 N1 C1 N3 -148.6(3) . . . . ?
C2 N1 C1 N2 32.1(5) . . . . ?
C8 N2 C1 N3 -159.1(3) . . . . ?
C8 N2 C1 N1 20.2(5) . . . . ?
C1 N1 C2 C7 27.4(5) . . . . ?
C1 N1 C2 C3 -152.7(3) . . . . ?
C7 C2 C3 C4 -0.6(5) . . . . ?
N1 C2 C3 C4 179.5(3) . . . . ?
C2 C3 C4 C5 -1.3(5) . . . . ?
C3 C4 C5 C6 1.6(6) . . . . ?
C4 C5 C6 C7 -0.1(6) . . . . ?
C5 C6 C7 C2 -1.7(5) . . . . ?
C3 C2 C7 C6 2.0(5) . . . . ?
N1 C2 C7 C6 -178.0(3) . . . . ?
C1 N2 C8 C13 -149.0(4) . . . . ?
C1 N2 C8 C9 31.6(5) . . . . ?
C13 C8 C9 C10 4.0(5) . . . . ?
N2 C8 C9 C10 -176.5(3) . . . . ?
C8 C9 C10 C11 -1.7(6) . . . . ?
C9 C10 C11 C12 -1.4(6) . . . . ?
C10 C11 C12 C13 2.3(6) . . . . ?
C11 C12 C13 C8 -0.1(6) . . . . ?
C9 C8 C13 C12 -3.2(5) . . . . ?
N2 C8 C13 C12 177.4(3) . . . . ?
C1 N3 C14 C15 154.1(4) . . . . ?
N3 C14 C15 C16 176.1(3) . . . . ?
C14 C15 C16 C17 176.4(3) . . . . ?
C15 C16 C17 C18 60.6(5) . . . . ?
C16 C17 C18 C19 169.7(4) . . . . ?
C33 N6 C20 N5 11.4(5) . . . . ?
C33 N6 C20 N4 -168.5(3) . . . . ?
C27 N5 C20 N6 -155.3(3) . . . . ?
C27 N5 C20 N4 24.5(5) . . . . ?
C21 N4 C20 N6 -152.4(3) . . . . ?
C21 N4 C20 N5 27.7(5) . . . . ?
C20 N4 C21 C26 -151.0(4) . . . . ?
C20 N4 C21 C22 30.0(6) . . . . ?
C26 C21 C22 C23 2.2(5) . . . . ?
N4 C21 C22 C23 -178.8(3) . . . . ?
C21 C22 C23 C24 -1.1(6) . . . . ?
C22 C23 C24 C25 -1.0(6) . . . . ?
C23 C24 C25 C26 2.0(6) . . . . ?
C24 C25 C26 C21 -0.8(6) . . . . ?
C22 C21 C26 C25 -1.2(6) . . . . ?
N4 C21 C26 C25 179.7(4) . . . . ?
C20 N5 C27 C32 34.8(5) . . . . ?
C20 N5 C27 C28 -144.6(3) . . . . ?
C32 C27 C28 C29 -2.7(5) . . . . ?
N5 C27 C28 C29 176.6(3) . . . . ?
C27 C28 C29 C30 -1.2(5) . . . . ?
C28 C29 C30 C31 3.4(5) . . . . ?
C29 C30 C31 C32 -1.6(5) . . . . ?
C28 C27 C32 C31 4.4(5) . . . . ?
N5 C27 C32 C31 -174.9(3) . . . . ?
C30 C31 C32 C27 -2.2(5) . . . . ?
C20 N6 C33 C34 161.0(3) . . . . ?
N6 C33 C34 C35 68.2(4) . . . . ?
C33 C34 C35 C36' 78.6(14) . . . . ?
C33 C34 C35 C36 179.1(3) . . . . ?
C34 C35 C36 C37 -62.2(5) . . . . ?
C35 C36 C37 C38 -62.6(6) . . . . ?
C34 C35 C36' C37' 43(3) . . . . ?
C35 C36' C37' C38' 75(3) . . . . ?

_refine_diff_density_max         0.320
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.073

####################################################################### 
# 
# 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_sad_a
_database_code_depnum_ccdc_archive 'CCDC 2431032'
loop_
_audit_author_name
_audit_author_address
'Konstantin Lyssenko'
;Chemical Department MSU
Russia
;
_audit_update_record             
;
2025-03-13 deposited with the CCDC.	2026-02-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H30 N3, O4 Re, C H Cl3'
_chemical_formula_sum            'C40 H62 Cl6 N6 O8 Re2'
_chemical_formula_weight         1340.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.4110(16)
_cell_length_b                   13.5417(17)
_cell_length_c                   16.3201(19)
_cell_angle_alpha                105.781(3)
_cell_angle_beta                 105.390(3)
_cell_angle_gamma                105.550(4)
_cell_volume                     2558.3(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9916
_cell_measurement_theta_max      31.363
_cell_measurement_theta_min      2.35


_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_F_000             1320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    5.093
_shelx_estimated_absorpt_T_min   0.580
_shelx_estimated_absorpt_T_max   0.657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0098
_exptl_absorpt_correction_T_max  0.0338
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_measurement_device_type  'Bruker D8 Quest with Photon III detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20030
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.393
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             11037
_reflns_number_gt                8829
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0301P)²+36.1360P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11037
_refine_ls_number_parameters     577
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0613
_refine_ls_wR_factor_ref         0.1481
_refine_ls_wR_factor_gt          0.1414
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.003

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 0.30861(3) 0.69476(3) 0.74950(3) 0.03014(11) Uani 1 1 d . . . . .
O1 O 0.4432(7) 0.6973(6) 0.7717(6) 0.048(2) Uani 1 1 d . . . . .
O2 O 0.2710(8) 0.7355(8) 0.6601(7) 0.063(3) Uani 1 1 d . . . . .
O3 O 0.2179(7) 0.5626(7) 0.7186(6) 0.055(2) Uani 1 1 d . . . . .
O4 O 0.2996(8) 0.7777(9) 0.8447(7) 0.069(3) Uani 1 1 d . . . . .
O5 O 0.0014(8) 0.1245(7) 0.3439(5) 0.0547(13) Uani 1 1 d D . . . .
O7 O -0.1402(7) -0.0184(7) 0.1635(5) 0.0547(13) Uani 1 1 d D . . . .
Re2 Re -0.01558(16) 0.0211(2) 0.24746(12) 0.0258(3) Uani 0.885(17) 1 d D . P A
1
O6 O 0.0887(9) 0.0655(10) 0.2093(7) 0.0547(13) Uani 0.885(17) 1 d D . P A 1
O8 O -0.0012(10) -0.0891(8) 0.2745(7) 0.0547(13) Uani 0.885(17) 1 d D . P A 1
Re2' Re -0.0254(10) 0.0074(10) 0.2548(7) 0.0258(3) Uani 0.115(17) 1 d D . P A 2
O6' O 0.046(7) 0.056(7) 0.192(5) 0.0547(13) Uani 0.115(17) 1 d D . P A 2
O8' O -0.057(8) -0.093(6) 0.289(5) 0.0547(13) Uani 0.115(17) 1 d . . P A 2
N1 N 0.8227(7) 1.0200(8) 0.9223(6) 0.041(2) Uani 1 1 d . . . . .
H1N H 0.838896 1.007675 0.872540 0.050 Uiso 1 1 calc R U . . .
N2 N 0.7030(7) 0.9472(7) 0.9885(5) 0.0359(19) Uani 1 1 d . . . . .
H2N H 0.755435 0.992120 1.041556 0.043 Uiso 1 1 calc R U . . .
N3 N 0.6495(7) 0.8808(8) 0.8321(6) 0.041(2) Uani 1 1 d . . . . .
H3N H 0.594283 0.826353 0.830048 0.050 Uiso 1 1 calc R U . . .
N4 N -0.0507(8) 0.1678(7) 0.5829(6) 0.038(2) Uani 1 1 d . . . . .
H4N H -0.045615 0.155893 0.633926 0.046 Uiso 1 1 calc R U . . .
N5 N 0.0239(8) 0.2829(7) 0.5141(6) 0.037(2) Uani 1 1 d . . . . .
H5N H -0.017325 0.227413 0.461963 0.045 Uiso 1 1 calc R U . . .
N6 N 0.0735(8) 0.3444(7) 0.6719(5) 0.0359(19) Uani 1 1 d . . . . .
H6N H 0.121553 0.404251 0.673264 0.043 Uiso 1 1 calc R U . . .
C1 C 0.7230(8) 0.9491(9) 0.9145(7) 0.037(2) Uani 1 1 d . . . . .
C2 C 0.9024(9) 1.1103(9) 1.0002(7) 0.034(2) Uani 1 1 d . . . . .
C3 C 0.8732(10) 1.1770(9) 1.0616(8) 0.043(3) Uani 1 1 d . . . . .
H3A H 0.797053 1.162506 1.053138 0.052 Uiso 1 1 calc R U . . .
C4 C 0.9558(10) 1.2664(9) 1.1364(8) 0.042(3) Uani 1 1 d . . . . .
H4 H 0.936477 1.309947 1.181437 0.051 Uiso 1 1 calc R U . . .
C5 C 1.0657(11) 1.2917(10) 1.1451(8) 0.054(3) Uani 1 1 d . . . . .
H5 H 1.121711 1.354342 1.194817 0.065 Uiso 1 1 calc R U . . .
C6 C 1.0948(10) 1.2258(9) 1.0812(7) 0.044(3) Uani 1 1 d . . . . .
H6 H 1.170429 1.243142 1.086825 0.053 Uiso 1 1 calc R U . . .
C7 C 1.0127(9) 1.1349(8) 1.0096(7) 0.034(2) Uani 1 1 d . . . . .
H7 H 1.032152 1.088864 0.966212 0.041 Uiso 1 1 calc R U . . .
C8 C 0.5986(9) 0.8751(9) 0.9898(7) 0.038(2) Uani 1 1 d . . . . .
H8 H 0.534964 0.862699 0.934595 0.045 Uiso 1 1 calc R U . . .
C9 C 0.6064(10) 0.7642(9) 0.9878(7) 0.042(3) Uani 1 1 d . . . . .
H9A H 0.672597 0.776409 1.039847 0.051 Uiso 1 1 calc R U . . .
H9B H 0.615502 0.726997 0.930544 0.051 Uiso 1 1 calc R U . . .
C10 C 0.5020(11) 0.6901(10) 0.9938(8) 0.048(3) Uani 1 1 d . . . . .
H10A H 0.437335 0.670275 0.937867 0.058 Uiso 1 1 calc R U . . .
H10B H 0.511634 0.621159 0.997147 0.058 Uiso 1 1 calc R U . . .
C11 C 0.4795(11) 0.7470(11) 1.0769(8) 0.053(3) Uani 1 1 d . . . . .
H11A H 0.408915 0.699055 1.076387 0.063 Uiso 1 1 calc R U . . .
H11B H 0.539939 0.758899 1.133122 0.063 Uiso 1 1 calc R U . . .
C12 C 0.4717(10) 0.8566(10) 1.0779(8) 0.048(3) Uani 1 1 d . . . . .
H12A H 0.459914 0.893349 1.133923 0.058 Uiso 1 1 calc R U . . .
H12B H 0.407436 0.844407 1.024349 0.058 Uiso 1 1 calc R U . . .
C13 C 0.5795(10) 0.9315(10) 1.0752(7) 0.042(3) Uani 1 1 d . . . . .
H13A H 0.573176 1.002708 1.075263 0.050 Uiso 1 1 calc R U . . .
H13B H 0.643395 0.946700 1.130257 0.050 Uiso 1 1 calc R U . . .
C14 C 0.6515(9) 0.8873(9) 0.7431(7) 0.040(2) Uani 1 1 d . . . . .
H14 H 0.721138 0.947754 0.753743 0.048 Uiso 1 1 calc R U . . .
C15 C 0.5506(10) 0.9126(10) 0.6983(7) 0.048(3) Uani 1 1 d . . . . .
H15A H 0.554493 0.984129 0.738499 0.057 Uiso 1 1 calc R U . . .
H15B H 0.481687 0.854703 0.690599 0.057 Uiso 1 1 calc R U . . .
C16 C 0.5469(11) 0.9175(11) 0.6038(8) 0.052(3) Uani 1 1 d . . . . .
H16A H 0.480004 0.931568 0.574806 0.062 Uiso 1 1 calc R U . . .
H16B H 0.613315 0.978565 0.611615 0.062 Uiso 1 1 calc R U . . .
C17 C 0.5440(12) 0.8075(13) 0.5426(9) 0.066(4) Uani 1 1 d . . . . .
H17A H 0.474377 0.747604 0.530728 0.079 Uiso 1 1 calc R U . . .
H17B H 0.545027 0.811562 0.483131 0.079 Uiso 1 1 calc R U . . .
C18 C 0.6432(11) 0.7813(12) 0.5878(8) 0.057(3) Uani 1 1 d . . . . .
H18A H 0.712541 0.837981 0.594848 0.069 Uiso 1 1 calc R U . . .
H18B H 0.638234 0.709002 0.548064 0.069 Uiso 1 1 calc R U . . .
C19 C 0.6480(10) 0.7779(10) 0.6821(7) 0.043(3) Uani 1 1 d . . . . .
H19A H 0.581904 0.717090 0.674954 0.052 Uiso 1 1 calc R U . . .
H19B H 0.715103 0.763916 0.710792 0.052 Uiso 1 1 calc R U . . .
C20 C 0.0166(9) 0.2659(8) 0.5902(7) 0.037(2) Uani 1 1 d . . . . .
C21 C -0.1289(8) 0.0818(8) 0.5007(6) 0.031(2) Uani 1 1 d . . . . .
C22 C -0.2004(9) 0.1010(9) 0.4338(7) 0.040(2) Uani 1 1 d . . . . .
H22 H -0.198676 0.173704 0.442022 0.048 Uiso 1 1 calc R U . . .
C23 C -0.2749(9) 0.0129(10) 0.3542(7) 0.044(3) Uani 1 1 d . . . . .
H23 H -0.321815 0.026308 0.306981 0.053 Uiso 1 1 calc R U . . .
C24 C -0.2814(9) -0.0913(10) 0.3432(8) 0.047(3) Uani 1 1 d . . . . .
H24 H -0.333776 -0.151065 0.289280 0.057 Uiso 1 1 calc R U . . .
C25 C -0.2122(9) -0.1106(9) 0.4103(7) 0.038(2) Uani 1 1 d . . . . .
H25 H -0.217611 -0.184318 0.401983 0.046 Uiso 1 1 calc R U . . .
C26 C -0.1342(8) -0.0257(8) 0.4900(7) 0.032(2) Uani 1 1 d . . . . .
H26 H -0.086081 -0.040195 0.535755 0.038 Uiso 1 1 calc R U . . .
C27 C 0.0917(9) 0.3820(9) 0.5081(6) 0.036(2) Uani 1 1 d . . . . .
H27 H 0.097968 0.446524 0.559595 0.043 Uiso 1 1 calc R U . . .
C28 C 0.2095(10) 0.3864(9) 0.5173(7) 0.042(3) Uani 1 1 d . . . . .
H28A H 0.248011 0.387702 0.578651 0.050 Uiso 1 1 calc R U . . .
H28B H 0.205020 0.318668 0.471314 0.050 Uiso 1 1 calc R U . . .
C29 C 0.2762(10) 0.4845(10) 0.5046(8) 0.047(3) Uani 1 1 d . . . . .
H29A H 0.349286 0.480016 0.506580 0.056 Uiso 1 1 calc R U . . .
H29B H 0.289645 0.552149 0.555452 0.056 Uiso 1 1 calc R U . . .
C30 C 0.2181(12) 0.4919(11) 0.4147(8) 0.051(3) Uani 1 1 d . . . . .
H30A H 0.211588 0.428280 0.363416 0.061 Uiso 1 1 calc R U . . .
H30B H 0.262362 0.560283 0.410213 0.061 Uiso 1 1 calc R U . . .
C31 C 0.1030(10) 0.4924(10) 0.4081(8) 0.045(3) Uani 1 1 d . . . . .
H31A H 0.064951 0.494582 0.348027 0.054 Uiso 1 1 calc R U . . .
H31B H 0.110526 0.559927 0.456199 0.054 Uiso 1 1 calc R U . . .
C32 C 0.0318(10) 0.3918(9) 0.4188(7) 0.039(2) Uani 1 1 d . . . . .
H32A H 0.016257 0.324480 0.366653 0.047 Uiso 1 1 calc R U . . .
H32B H -0.039995 0.398352 0.418540 0.047 Uiso 1 1 calc R U . . .
C33 C 0.0676(10) 0.3457(8) 0.7597(7) 0.038(2) Uani 1 1 d . . . . .
H33 H 0.006005 0.277259 0.749400 0.046 Uiso 1 1 calc R U . . .
C34 C 0.0430(10) 0.4455(9) 0.8059(8) 0.043(3) Uani 1 1 d . . . . .
H34A H -0.029972 0.440705 0.766890 0.052 Uiso 1 1 calc R U . . .
H34B H 0.100198 0.513272 0.811328 0.052 Uiso 1 1 calc R U . . .
C35 C 0.0413(11) 0.4543(10) 0.9010(8) 0.047(3) Uani 1 1 d . . . . .
H35A H 0.030724 0.523156 0.929978 0.056 Uiso 1 1 calc R U . . .
H35B H -0.021454 0.391215 0.895565 0.056 Uiso 1 1 calc R U . . .
C36 C 0.1489(12) 0.4544(11) 0.9592(8) 0.054(3) Uani 1 1 d . . . . .
H36A H 0.145961 0.456216 1.019518 0.064 Uiso 1 1 calc R U . . .
H36B H 0.210666 0.521382 0.969236 0.064 Uiso 1 1 calc R U . . .
C37 C 0.1712(14) 0.3521(12) 0.9138(8) 0.065(4) Uani 1 1 d . . . . .
H37A H 0.242580 0.354230 0.953267 0.077 Uiso 1 1 calc R U . . .
H37B H 0.111411 0.285009 0.906348 0.077 Uiso 1 1 calc R U . . .
C38 C 0.1759(12) 0.3474(10) 0.8211(8) 0.051(3) Uani 1 1 d . . . . .
H38A H 0.189366 0.280416 0.792123 0.062 Uiso 1 1 calc R U . . .
H38B H 0.238309 0.412535 0.828964 0.062 Uiso 1 1 calc R U . . .
C2S C 1.4722(8) 1.5052(10) 1.2474(6) 0.056(3) Uani 1 1 d D U . . .
H2S H 1.479431 1.431726 1.238003 0.068 Uiso 0.889(5) 1 calc R U P B 1
H2SA H 1.545180 1.495491 1.256788 0.068 Uiso 0.111(5) 1 d R U P B 2
Cl4 Cl 1.448(3) 1.531(3) 1.1461(13) 0.062(5) Uani 0.111(5) 1 d D U P B 2
Cl5 Cl 1.400(2) 1.3990(19) 1.2711(18) 0.062(5) Uani 0.111(5) 1 d D U P B 2
Cl6 Cl 1.511(3) 1.6363(19) 1.3340(16) 0.062(5) Uani 0.111(5) 1 d D . P B 2
Cl4' Cl 1.3468(3) 1.4823(3) 1.1625(2) 0.0543(6) Uani 0.889(5) 1 d D . P B 1
Cl5' Cl 1.4679(3) 1.5533(3) 1.3562(2) 0.0543(6) Uani 0.889(5) 1 d D . P B 1
Cl6' Cl 1.5857(3) 1.5875(3) 1.2366(2) 0.0543(6) Uani 0.889(5) 1 d D . P B 1
C1S C 0.2931(10) 0.7430(17) 1.2598(9) 0.080(5) Uani 0.889(5) 1 d D U P B 1
H1S H 0.268342 0.661209 1.229578 0.095 Uiso 0.889(5) 1 calc R U P B 1
Cl1 Cl 0.2505(4) 0.7724(4) 1.3514(3) 0.0760(15) Uani 0.907(8) 1 d D . P B 1
Cl1' Cl 0.197(2) 0.568(3) 1.2018(19) 0.055(11) Uani 0.093(8) 1 d D . P B 2
Cl2 Cl 0.2350(3) 0.7965(5) 1.1788(4) 0.0772(16) Uani 0.907(8) 1 d D . P B 1
Cl2' Cl 0.223(4) 0.726(5) 1.148(4) 0.084(16) Uani 0.093(8) 1 d D . P B 2
Cl3 Cl 0.4415(3) 0.8027(3) 1.2955(2) 0.0580(8) Uani 1 1 d D U . . .
C1S' C 0.312(5) 0.689(5) 1.226(7) 0.080(5) Uani 0.111(5) 1 d D U P B 2
H1S' H 0.341779 0.651811 1.181179 0.095 Uiso 0.111(5) 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 O2 1.699(9) . ?
Re1 O4 1.707(8) . ?
Re1 O3 1.718(7) . ?
Re1 O1 1.733(8) . ?
O5 Re2' 1.708(11) . ?
O5 Re2 1.711(7) . ?
O7 Re2 1.692(8) . ?
O7 Re2' 1.710(12) . ?
Re2 O6 1.710(9) . ?
Re2 O8 1.710(9) . ?
Re2' O8' 1.61(8) . ?
Re2' O6' 1.710(16) . ?
N1 C1 1.372(14) . ?
N1 C2 1.409(13) . ?
N1 H1N 0.8800 . ?
N2 C1 1.310(13) . ?
N2 C8 1.486(14) . ?
N2 H2N 0.8800 . ?
N3 C1 1.329(13) . ?
N3 C14 1.485(13) . ?
N3 H3N 0.8800 . ?
N4 C20 1.344(14) . ?
N4 C21 1.416(12) . ?
N4 H4N 0.8800 . ?
N5 C20 1.347(13) . ?
N5 C27 1.449(13) . ?
N5 H5N 0.8800 . ?
N6 C20 1.320(13) . ?
N6 C33 1.452(13) . ?
N6 H6N 0.8800 . ?
C2 C3 1.371(15) . ?
C2 C7 1.383(14) . ?
C3 C4 1.394(16) . ?
C3 H3A 0.9500 . ?
C4 C5 1.379(18) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(17) . ?
C5 H5 0.9500 . ?
C6 C7 1.379(14) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.520(14) . ?
C8 C9 1.526(15) . ?
C8 H8 1.0000 . ?
C9 C10 1.533(17) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.516(16) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.512(18) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.546(16) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C19 1.525(15) . ?
C14 C15 1.530(17) . ?
C14 H14 1.0000 . ?
C15 C16 1.551(15) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.536(19) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.52(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.536(16) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C21 C22 1.382(14) . ?
C21 C26 1.399(14) . ?
C22 C23 1.392(15) . ?
C22 H22 0.9500 . ?
C23 C24 1.349(17) . ?
C23 H23 0.9500 . ?
C24 C25 1.369(15) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(13) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.526(14) . ?
C27 C28 1.531(16) . ?
C27 H27 1.0000 . ?
C28 C29 1.490(16) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.512(16) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.521(17) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.523(16) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C38 1.520(17) . ?
C33 C34 1.523(15) . ?
C33 H33 1.0000 . ?
C34 C35 1.531(15) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.502(18) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.528(17) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.516(17) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C2S Cl5 1.707(16) . ?
C2S Cl6' 1.711(10) . ?
C2S Cl5' 1.739(9) . ?
C2S Cl4 1.749(15) . ?
C2S Cl4' 1.759(9) . ?
C2S Cl6 1.779(15) . ?
C2S H2S 1.0000 . ?
C2S H2SA 1.0000 . ?
C1S Cl1 1.723(13) . ?
C1S Cl2 1.776(12) . ?
C1S Cl3 1.794(12) . ?
C1S H1S 1.0000 . ?
Cl1' C1S' 1.793(17) . ?
Cl2' C1S' 1.783(18) . ?
Cl3 C1S' 1.798(18) . ?
C1S' H1S' 1.0000 . ?

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
O2 Re1 O4 111.1(5) . . ?
O2 Re1 O3 107.4(5) . . ?
O4 Re1 O3 108.7(5) . . ?
O2 Re1 O1 109.4(4) . . ?
O4 Re1 O1 110.1(4) . . ?
O3 Re1 O1 110.1(4) . . ?
O7 Re2 O6 109.6(5) . . ?
O7 Re2 O5 112.2(4) . . ?
O6 Re2 O5 108.9(5) . . ?
O7 Re2 O8 110.1(5) . . ?
O6 Re2 O8 106.5(6) . . ?
O5 Re2 O8 109.3(4) . . ?
O8' Re2' O5 106(3) . . ?
O8' Re2' O7 106(3) . . ?
O5 Re2' O7 111.5(8) . . ?
O8' Re2' O6' 143(5) . . ?
O5 Re2' O6' 103(3) . . ?
O7 Re2' O6' 84(3) . . ?
C1 N1 C2 128.0(9) . . ?
C1 N1 H1N 116.0 . . ?
C2 N1 H1N 116.0 . . ?
C1 N2 C8 125.0(9) . . ?
C1 N2 H2N 117.5 . . ?
C8 N2 H2N 117.5 . . ?
C1 N3 C14 126.5(9) . . ?
C1 N3 H3N 116.8 . . ?
C14 N3 H3N 116.8 . . ?
C20 N4 C21 126.2(9) . . ?
C20 N4 H4N 116.9 . . ?
C21 N4 H4N 116.9 . . ?
C20 N5 C27 127.6(8) . . ?
C20 N5 H5N 116.2 . . ?
C27 N5 H5N 116.2 . . ?
C20 N6 C33 128.9(9) . . ?
C20 N6 H6N 115.6 . . ?
C33 N6 H6N 115.6 . . ?
N2 C1 N3 121.0(10) . . ?
N2 C1 N1 119.5(9) . . ?
N3 C1 N1 119.5(9) . . ?
C3 C2 C7 120.2(10) . . ?
C3 C2 N1 122.3(10) . . ?
C7 C2 N1 117.3(9) . . ?
C2 C3 C4 119.6(11) . . ?
C2 C3 H3A 120.2 . . ?
C4 C3 H3A 120.2 . . ?
C5 C4 C3 120.0(11) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.2(11) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C7 C6 C5 119.2(11) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C6 C7 C2 120.6(10) . . ?
C6 C7 H7 119.7 . . ?
C2 C7 H7 119.7 . . ?
N2 C8 C13 109.3(9) . . ?
N2 C8 C9 109.8(9) . . ?
C13 C8 C9 110.4(9) . . ?
N2 C8 H8 109.1 . . ?
C13 C8 H8 109.1 . . ?
C9 C8 H8 109.1 . . ?
C8 C9 C10 111.0(10) . . ?
C8 C9 H9A 109.4 . . ?
C10 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C11 C10 C9 111.5(10) . . ?
C11 C10 H10A 109.3 . . ?
C9 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C12 C11 C10 111.1(10) . . ?
C12 C11 H11A 109.4 . . ?
C10 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C10 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C11 C12 C13 110.4(10) . . ?
C11 C12 H12A 109.6 . . ?
C13 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
C13 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C8 C13 C12 109.8(9) . . ?
C8 C13 H13A 109.7 . . ?
C12 C13 H13A 109.7 . . ?
C8 C13 H13B 109.7 . . ?
C12 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
N3 C14 C19 109.5(10) . . ?
N3 C14 C15 108.5(9) . . ?
C19 C14 C15 110.6(9) . . ?
N3 C14 H14 109.4 . . ?
C19 C14 H14 109.4 . . ?
C15 C14 H14 109.4 . . ?
C14 C15 C16 110.7(10) . . ?
C14 C15 H15A 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C17 C16 C15 109.3(11) . . ?
C17 C16 H16A 109.8 . . ?
C15 C16 H16A 109.8 . . ?
C17 C16 H16B 109.8 . . ?
C15 C16 H16B 109.8 . . ?
H16A C16 H16B 108.3 . . ?
C18 C17 C16 110.8(11) . . ?
C18 C17 H17A 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C17 C18 C19 111.7(11) . . ?
C17 C18 H18A 109.3 . . ?
C19 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
C19 C18 H18B 109.3 . . ?
H18A C18 H18B 107.9 . . ?
C14 C19 C18 109.9(10) . . ?
C14 C19 H19A 109.7 . . ?
C18 C19 H19A 109.7 . . ?
C14 C19 H19B 109.7 . . ?
C18 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
N6 C20 N4 119.5(10) . . ?
N6 C20 N5 121.1(10) . . ?
N4 C20 N5 119.4(9) . . ?
C22 C21 C26 120.3(9) . . ?
C22 C21 N4 122.3(9) . . ?
C26 C21 N4 117.4(9) . . ?
C21 C22 C23 119.5(10) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C24 C23 C22 120.8(10) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 119.6(10) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C26 122.1(10) . . ?
C24 C25 H25 119.0 . . ?
C26 C25 H25 119.0 . . ?
C25 C26 C21 117.6(9) . . ?
C25 C26 H26 121.2 . . ?
C21 C26 H26 121.2 . . ?
N5 C27 C32 108.8(9) . . ?
N5 C27 C28 113.1(9) . . ?
C32 C27 C28 111.6(9) . . ?
N5 C27 H27 107.7 . . ?
C32 C27 H27 107.7 . . ?
C28 C27 H27 107.7 . . ?
C29 C28 C27 112.9(9) . . ?
C29 C28 H28A 109.0 . . ?
C27 C28 H28A 109.0 . . ?
C29 C28 H28B 109.0 . . ?
C27 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
C28 C29 C30 111.8(10) . . ?
C28 C29 H29A 109.3 . . ?
C30 C29 H29A 109.3 . . ?
C28 C29 H29B 109.3 . . ?
C30 C29 H29B 109.3 . . ?
H29A C29 H29B 107.9 . . ?
C29 C30 C31 110.1(9) . . ?
C29 C30 H30A 109.6 . . ?
C31 C30 H30A 109.6 . . ?
C29 C30 H30B 109.6 . . ?
C31 C30 H30B 109.6 . . ?
H30A C30 H30B 108.2 . . ?
C30 C31 C32 112.5(9) . . ?
C30 C31 H31A 109.1 . . ?
C32 C31 H31A 109.1 . . ?
C30 C31 H31B 109.1 . . ?
C32 C31 H31B 109.1 . . ?
H31A C31 H31B 107.8 . . ?
C31 C32 C27 110.4(9) . . ?
C31 C32 H32A 109.6 . . ?
C27 C32 H32A 109.6 . . ?
C31 C32 H32B 109.6 . . ?
C27 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
N6 C33 C38 110.4(10) . . ?
N6 C33 C34 110.3(8) . . ?
C38 C33 C34 110.0(9) . . ?
N6 C33 H33 108.7 . . ?
C38 C33 H33 108.7 . . ?
C34 C33 H33 108.7 . . ?
C33 C34 C35 112.7(10) . . ?
C33 C34 H34A 109.0 . . ?
C35 C34 H34A 109.0 . . ?
C33 C34 H34B 109.0 . . ?
C35 C34 H34B 109.0 . . ?
H34A C34 H34B 107.8 . . ?
C36 C35 C34 109.7(10) . . ?
C36 C35 H35A 109.7 . . ?
C34 C35 H35A 109.7 . . ?
C36 C35 H35B 109.7 . . ?
C34 C35 H35B 109.7 . . ?
H35A C35 H35B 108.2 . . ?
C35 C36 C37 111.2(10) . . ?
C35 C36 H36A 109.4 . . ?
C37 C36 H36A 109.4 . . ?
C35 C36 H36B 109.4 . . ?
C37 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
C38 C37 C36 110.3(11) . . ?
C38 C37 H37A 109.6 . . ?
C36 C37 H37A 109.6 . . ?
C38 C37 H37B 109.6 . . ?
C36 C37 H37B 109.6 . . ?
H37A C37 H37B 108.1 . . ?
C37 C38 C33 110.5(11) . . ?
C37 C38 H38A 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
Cl6' C2S Cl5' 112.7(6) . . ?
Cl5 C2S Cl4 130.7(16) . . ?
Cl6' C2S Cl4' 112.4(6) . . ?
Cl5' C2S Cl4' 111.3(5) . . ?
Cl5 C2S Cl6 112.8(16) . . ?
Cl4 C2S Cl6 104.1(16) . . ?
Cl6' C2S H2S 106.7 . . ?
Cl5' C2S H2S 106.7 . . ?
Cl4' C2S H2S 106.7 . . ?
Cl5 C2S H2SA 101.7 . . ?
Cl4 C2S H2SA 101.6 . . ?
Cl6 C2S H2SA 101.8 . . ?
Cl1 C1S Cl2 110.9(8) . . ?
Cl1 C1S Cl3 111.4(8) . . ?
Cl2 C1S Cl3 107.5(8) . . ?
Cl1 C1S H1S 109.0 . . ?
Cl2 C1S H1S 109.0 . . ?
Cl3 C1S H1S 109.0 . . ?
Cl2' C1S' Cl1' 89(3) . . ?
Cl2' C1S' Cl3 111(3) . . ?
Cl1' C1S' Cl3 156(5) . . ?
Cl2' C1S' H1S' 95.7 . . ?
Cl1' C1S' H1S' 95.5 . . ?
Cl3 C1S' H1S' 95.5 . . ?

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
C8 N2 C1 N3 -2.5(17) . . . . ?
C8 N2 C1 N1 179.6(10) . . . . ?
C14 N3 C1 N2 168.0(11) . . . . ?
C14 N3 C1 N1 -14.1(17) . . . . ?
C2 N1 C1 N2 -14.0(18) . . . . ?
C2 N1 C1 N3 168.1(11) . . . . ?
C1 N1 C2 C3 -36.8(17) . . . . ?
C1 N1 C2 C7 148.0(11) . . . . ?
C7 C2 C3 C4 -3.7(16) . . . . ?
N1 C2 C3 C4 -178.7(10) . . . . ?
C2 C3 C4 C5 4.4(17) . . . . ?
C3 C4 C5 C6 -2.4(19) . . . . ?
C4 C5 C6 C7 -0.2(19) . . . . ?
C5 C6 C7 C2 1.0(18) . . . . ?
C3 C2 C7 C6 1.0(16) . . . . ?
N1 C2 C7 C6 176.3(10) . . . . ?
C1 N2 C8 C13 -151.3(10) . . . . ?
C1 N2 C8 C9 87.5(12) . . . . ?
N2 C8 C9 C10 177.2(8) . . . . ?
C13 C8 C9 C10 56.6(12) . . . . ?
C8 C9 C10 C11 -54.8(13) . . . . ?
C9 C10 C11 C12 55.2(14) . . . . ?
C10 C11 C12 C13 -57.1(13) . . . . ?
N2 C8 C13 C12 -179.3(9) . . . . ?
C9 C8 C13 C12 -58.4(12) . . . . ?
C11 C12 C13 C8 58.8(12) . . . . ?
C1 N3 C14 C19 125.0(12) . . . . ?
C1 N3 C14 C15 -114.3(12) . . . . ?
N3 C14 C15 C16 -178.7(9) . . . . ?
C19 C14 C15 C16 -58.6(13) . . . . ?
C14 C15 C16 C17 57.6(13) . . . . ?
C15 C16 C17 C18 -56.7(15) . . . . ?
C16 C17 C18 C19 57.2(16) . . . . ?
N3 C14 C19 C18 176.8(9) . . . . ?
C15 C14 C19 C18 57.3(13) . . . . ?
C17 C18 C19 C14 -56.9(14) . . . . ?
C33 N6 C20 N4 -6.3(17) . . . . ?
C33 N6 C20 N5 172.8(10) . . . . ?
C21 N4 C20 N6 169.9(10) . . . . ?
C21 N4 C20 N5 -9.3(17) . . . . ?
C27 N5 C20 N6 1.2(17) . . . . ?
C27 N5 C20 N4 -179.7(10) . . . . ?
C20 N4 C21 C22 -45.4(16) . . . . ?
C20 N4 C21 C26 136.4(11) . . . . ?
C26 C21 C22 C23 -2.3(16) . . . . ?
N4 C21 C22 C23 179.6(10) . . . . ?
C21 C22 C23 C24 2.8(18) . . . . ?
C22 C23 C24 C25 -1.5(19) . . . . ?
C23 C24 C25 C26 -0.2(19) . . . . ?
C24 C25 C26 C21 0.6(17) . . . . ?
C22 C21 C26 C25 0.7(15) . . . . ?
N4 C21 C26 C25 178.9(9) . . . . ?
C20 N5 C27 C32 -148.5(10) . . . . ?
C20 N5 C27 C28 86.8(13) . . . . ?
N5 C27 C28 C29 176.0(9) . . . . ?
C32 C27 C28 C29 52.8(12) . . . . ?
C27 C28 C29 C30 -54.7(13) . . . . ?
C28 C29 C30 C31 55.8(14) . . . . ?
C29 C30 C31 C32 -56.7(13) . . . . ?
C30 C31 C32 C27 55.1(12) . . . . ?
N5 C27 C32 C31 -177.5(9) . . . . ?
C28 C27 C32 C31 -52.0(12) . . . . ?
C20 N6 C33 C38 113.9(12) . . . . ?
C20 N6 C33 C34 -124.2(12) . . . . ?
N6 C33 C34 C35 -177.3(9) . . . . ?
C38 C33 C34 C35 -55.2(13) . . . . ?
C33 C34 C35 C36 55.1(13) . . . . ?
C34 C35 C36 C37 -56.2(14) . . . . ?
C35 C36 C37 C38 59.0(17) . . . . ?
C36 C37 C38 C33 -58.5(15) . . . . ?
N6 C33 C38 C37 178.4(10) . . . . ?
C34 C33 C38 C37 56.3(13) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1N O6^a 0.88 2.05 2.847(14) 150.6 2_666 yes
N1 H1N O6'^b 0.88 2.31 3.06(7) 142.6 2_666 yes
N2 H2N O7 0.88 2.17 2.891(11) 138.4 1_666 yes
N3 H3N O1 0.88 2.06 2.887(12) 156.6 . yes
N4 H4N O8^a 0.88 2.00 2.816(13) 154.2 2_556 yes
N4 H4N O8'^b 0.88 2.11 2.79(8) 133.1 2_556 yes
N5 H5N O5 0.88 2.17 2.895(11) 139.5 . yes
N6 H6N O3 0.88 1.99 2.826(11) 158.1 . yes

_refine_diff_density_max         1.727
_refine_diff_density_min         -1.909
_refine_diff_density_rms         0.196

