# Supplementary Information (SI) for Biomaterials Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2369603'
loop_
_audit_author_name
_audit_author_address
"Alexander Smol'yakov"
;Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2024-07-10 deposited with the CCDC.	2024-12-09 downloaded from the CCDC.
;
_audit_creation_date             2024-07-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H29 N5'
_chemical_formula_sum            'C45 H29 N5'
_chemical_formula_weight         639.73
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   20.4485(13)
_cell_length_b                   15.3439(9)
_cell_length_c                   13.7172(16)
_cell_angle_alpha                90
_cell_angle_beta                 131.020(3)
_cell_angle_gamma                90
_cell_volume                     3247.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5393
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.564
_cell_measurement_theta_min      2.640
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.982
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0955 before and 0.0642 after correction.
The Ratio of minimum to maximum transmission is 0.7599.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0746
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16071
_diffrn_reflns_point_group_measured_fraction_full 0.906
_diffrn_reflns_point_group_measured_fraction_max 0.887
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.787
_diffrn_reflns_theta_min         1.968
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.742
_reflns_Friedel_fraction_full    0.804
_reflns_Friedel_fraction_max     0.783
_reflns_number_gt                5257
_reflns_number_total             8254
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.254
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -4(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         8254
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.1346
_refine_ls_R_factor_gt           0.0914
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1770P)²+2.4265P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2540
_refine_ls_wR_factor_ref         0.2982
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 4.67704
 -3.67704
2. Uiso/Uaniso restraints and constraints
Uanis(C46) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N45) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Aromatic/amide H refined with riding coordinates:
 N21(H21), N23(H23), C2(H2), C3(H3), C7(H7), C8(H8), C12(H12), C13(H13),
 C17(H17), C18(H18), C22(H22), C23(H23A), C25(H25), C26(H26), C28(H28),
 C29(H29), C30(H30), C31(H31), C32(H32), C34(H34), C35(H35), C36(H36), C37(H37),
  C38(H38), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N21 N 0.6360(3) 0.5675(3) 0.2593(5) 0.0381(10) Uani 1 1 d . . . . .
H21 H 0.684765 0.537832 0.303737 0.046 Uiso 1 1 calc R U . . .
N22 N 0.6840(3) 0.3864(3) 0.3103(5) 0.0382(10) Uani 1 1 d . . . . .
N23 N 0.8647(3) 0.4331(3) 0.4853(5) 0.0408(11) Uani 1 1 d . . . . .
H23 H 0.816175 0.462874 0.432696 0.049 Uiso 1 1 calc R U . . .
N24 N 0.8169(3) 0.6136(3) 0.4477(5) 0.0383(10) Uani 1 1 d . . . . .
N45 N 0.2061(8) 0.3223(9) -0.0533(11) 0.117(3) Uani 1 1 d . U . . .
C1 C 0.6282(4) 0.6552(4) 0.2408(5) 0.0386(11) Uani 1 1 d . . . . .
C2 C 0.5380(4) 0.6788(4) 0.1635(6) 0.0442(13) Uani 1 1 d . . . . .
H2 H 0.514048 0.735655 0.134910 0.053 Uiso 1 1 calc R U . . .
C3 C 0.4940(4) 0.6039(4) 0.1395(6) 0.0430(12) Uani 1 1 d . . . . .
H3 H 0.433670 0.598963 0.093049 0.052 Uiso 1 1 calc R U . . .
C4 C 0.5559(4) 0.5330(4) 0.1977(5) 0.0377(11) Uani 1 1 d . . . . .
C5 C 0.5359(3) 0.4450(4) 0.1877(5) 0.0360(11) Uani 1 1 d . . . . .
C6 C 0.5962(4) 0.3759(4) 0.2346(5) 0.0388(11) Uani 1 1 d . . . . .
C7 C 0.5739(4) 0.2867(4) 0.2009(6) 0.0428(12) Uani 1 1 d . . . . .
H7 H 0.517388 0.262707 0.150821 0.051 Uiso 1 1 calc R U . . .
C8 C 0.6469(4) 0.2422(4) 0.2521(6) 0.0450(13) Uani 1 1 d . . . . .
H8 H 0.651409 0.181639 0.242755 0.054 Uiso 1 1 calc R U . . .
C9 C 0.7168(4) 0.3043(4) 0.3238(6) 0.0413(12) Uani 1 1 d . . . . .
C10 C 0.8054(4) 0.2849(4) 0.4011(5) 0.0383(11) Uani 1 1 d . . . . .
C11 C 0.8741(4) 0.3446(4) 0.4828(6) 0.0409(12) Uani 1 1 d . . . . .
C12 C 0.9632(4) 0.3225(4) 0.5821(6) 0.0466(13) Uani 1 1 d . . . . .
H12 H 0.987652 0.266054 0.598896 0.056 Uiso 1 1 calc R U . . .
C13 C 1.0068(4) 0.3958(4) 0.6479(6) 0.0472(13) Uani 1 1 d . . . . .
H13 H 1.066669 0.400351 0.721759 0.057 Uiso 1 1 calc R U . . .
C14 C 0.9443(4) 0.4663(4) 0.5841(6) 0.0411(12) Uani 1 1 d . . . . .
C15 C 0.9637(3) 0.5550(4) 0.6156(5) 0.0367(11) Uani 1 1 d . . . . .
C16 C 0.9042(4) 0.6236(4) 0.5446(5) 0.0384(11) Uani 1 1 d . . . . .
C17 C 0.9277(4) 0.7139(4) 0.5574(6) 0.0453(13) Uani 1 1 d . . . . .
H17 H 0.984011 0.738029 0.619985 0.054 Uiso 1 1 calc R U . . .
C18 C 0.8545(4) 0.7579(4) 0.4635(6) 0.0457(13) Uani 1 1 d . . . . .
H18 H 0.850067 0.818344 0.445127 0.055 Uiso 1 1 calc R U . . .
C19 C 0.7843(4) 0.6957(4) 0.3962(6) 0.0394(12) Uani 1 1 d . . . . .
C20 C 0.6962(3) 0.7154(4) 0.2966(6) 0.0393(11) Uani 1 1 d . . . . .
C21 C 0.4443(3) 0.4188(4) 0.1218(5) 0.0387(11) Uani 1 1 d . . . . .
C22 C 0.3800(4) 0.4242(5) -0.0111(6) 0.0510(16) Uani 1 1 d . . . . .
H22 H 0.392326 0.447086 -0.061860 0.061 Uiso 1 1 calc R U . . .
C23 C 0.2962(4) 0.3955(6) -0.0697(6) 0.0562(17) Uani 1 1 d . . . . .
H23A H 0.251352 0.398090 -0.160968 0.067 Uiso 1 1 calc R U . . .
C24 C 0.2795(4) 0.3639(5) 0.0048(7) 0.0570(17) Uani 1 1 d . . . . .
C25 C 0.3419(4) 0.3600(6) 0.1360(7) 0.062(2) Uani 1 1 d . . . . .
H25 H 0.328718 0.337773 0.185980 0.074 Uiso 1 1 calc R U . . .
C26 C 0.4247(4) 0.3888(5) 0.1954(6) 0.0498(14) Uani 1 1 d . . . . .
H26 H 0.468331 0.388116 0.286993 0.060 Uiso 1 1 calc R U . . .
C27 C 0.8315(4) 0.1937(4) 0.4020(5) 0.0402(12) Uani 1 1 d . . . . .
C28 C 0.8294(6) 0.1276(5) 0.4691(7) 0.0586(18) Uani 1 1 d . . . . .
H28 H 0.809689 0.139788 0.514017 0.070 Uiso 1 1 calc R U . . .
C29 C 0.8556(6) 0.0441(5) 0.4709(7) 0.0604(18) Uani 1 1 d . . . . .
H29 H 0.855418 -0.000172 0.519022 0.073 Uiso 1 1 calc R U . . .
C30 C 0.8822(5) 0.0247(5) 0.4032(7) 0.0555(16) Uani 1 1 d . . . . .
H30 H 0.900727 -0.032575 0.405443 0.067 Uiso 1 1 calc R U . . .
C31 C 0.8817(6) 0.0883(5) 0.3331(9) 0.068(2) Uani 1 1 d . . . . .
H31 H 0.898883 0.074815 0.285168 0.082 Uiso 1 1 calc R U . . .
C32 C 0.8560(5) 0.1730(5) 0.3316(7) 0.0529(15) Uani 1 1 d . . . . .
H32 H 0.855417 0.216786 0.281946 0.064 Uiso 1 1 calc R U . . .
C33 C 1.0554(4) 0.5800(4) 0.7317(6) 0.0408(12) Uani 1 1 d . . . . .
C34 C 1.1205(4) 0.5769(6) 0.7274(6) 0.0596(19) Uani 1 1 d . . . . .
H34 H 1.108711 0.558607 0.651025 0.071 Uiso 1 1 calc R U . . .
C35 C 1.2052(4) 0.6013(6) 0.8376(7) 0.0585(18) Uani 1 1 d . . . . .
H35 H 1.250062 0.601627 0.834049 0.070 Uiso 1 1 calc R U . . .
C36 C 1.2232(4) 0.6240(6) 0.9474(7) 0.0603(18) Uani 1 1 d . . . . .
H36 H 1.280907 0.638656 1.021485 0.072 Uiso 1 1 calc R U . . .
C37 C 1.1583(5) 0.6262(7) 0.9536(7) 0.074(3) Uani 1 1 d . . . . .
H37 H 1.171182 0.643270 1.031118 0.089 Uiso 1 1 calc R U . . .
C38 C 1.0736(4) 0.6032(6) 0.8445(7) 0.0588(18) Uani 1 1 d . . . . .
H38 H 1.028824 0.603586 0.848214 0.071 Uiso 1 1 calc R U . . .
C39 C 0.6708(4) 0.8077(4) 0.2484(6) 0.0404(12) Uani 1 1 d . . . . .
C40 C 0.6776(5) 0.8738(5) 0.3217(8) 0.0530(16) Uani 1 1 d . . . . .
H40 H 0.699711 0.861611 0.406470 0.064 Uiso 1 1 calc R U . . .
C41 C 0.6525(5) 0.9591(5) 0.2737(8) 0.0570(17) Uani 1 1 d . . . . .
H41 H 0.657913 1.004806 0.325295 0.068 Uiso 1 1 calc R U . . .
C42 C 0.6195(5) 0.9753(5) 0.1487(8) 0.0611(18) Uani 1 1 d . . . . .
H42 H 0.601442 1.032612 0.114427 0.073 Uiso 1 1 calc R U . . .
C43 C 0.6128(6) 0.9109(5) 0.0753(8) 0.069(2) Uani 1 1 d . . . . .
H43 H 0.590908 0.923296 -0.009415 0.082 Uiso 1 1 calc R U . . .
C44 C 0.6383(5) 0.8257(4) 0.1243(7) 0.0576(17) Uani 1 1 d . . . . .
H44 H 0.633382 0.780405 0.072611 0.069 Uiso 1 1 calc R U . . .
C46 C 0.1335(13) 0.2842(14) -0.1006(19) 0.156(6) Uani 1 1 d . 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
N21 H21 0.8800 . ?
N21 C1 1.359(7) . ?
N21 C4 1.365(7) . ?
N22 C6 1.372(7) . ?
N22 C9 1.382(8) . ?
N23 H23 0.8800 . ?
N23 C11 1.376(8) . ?
N23 C14 1.360(8) . ?
N24 C16 1.366(7) . ?
N24 C19 1.384(8) . ?
N45 C24 1.314(13) . ?
N45 C46 1.31(2) . ?
C1 C2 1.447(8) . ?
C1 C20 1.405(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.360(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.447(8) . ?
C4 C5 1.393(8) . ?
C5 C6 1.420(8) . ?
C5 C21 1.505(7) . ?
C6 C7 1.420(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.346(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.440(8) . ?
C9 C10 1.405(8) . ?
C10 C11 1.414(8) . ?
C10 C27 1.496(8) . ?
C11 C12 1.426(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.348(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.449(9) . ?
C14 C15 1.405(8) . ?
C15 C16 1.407(8) . ?
C15 C33 1.510(8) . ?
C16 C17 1.439(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.351(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.443(8) . ?
C19 C20 1.404(8) . ?
C20 C39 1.503(8) . ?
C21 C22 1.384(9) . ?
C21 C26 1.385(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.402(9) . ?
C23 H23A 0.9500 . ?
C23 C24 1.362(10) . ?
C24 C25 1.362(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.385(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(9) . ?
C27 C32 1.387(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.382(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.381(10) . ?
C30 H30 0.9500 . ?
C30 C31 1.364(11) . ?
C31 H31 0.9500 . ?
C31 C32 1.397(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.373(9) . ?
C33 C38 1.379(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.409(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.340(11) . ?
C36 H36 0.9500 . ?
C36 C37 1.383(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.401(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.369(9) . ?
C39 C44 1.390(9) . ?
C40 H40 0.9500 . ?
C40 C41 1.403(10) . ?
C41 H41 0.9500 . ?
C41 C42 1.392(11) . ?
C42 H42 0.9500 . ?
C42 C43 1.352(11) . ?
C43 H43 0.9500 . ?
C43 C44 1.405(9) . ?
C44 H44 0.9500 . ?

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 N21 H21 125.6 . . ?
C1 N21 C4 108.8(5) . . ?
C4 N21 H21 125.6 . . ?
C6 N22 C9 105.9(5) . . ?
C11 N23 H23 126.3 . . ?
C14 N23 H23 126.3 . . ?
C14 N23 C11 107.4(5) . . ?
C16 N24 C19 106.2(5) . . ?
C46 N45 C24 173.6(14) . . ?
N21 C1 C2 108.8(5) . . ?
N21 C1 C20 126.6(5) . . ?
C20 C1 C2 124.3(5) . . ?
C1 C2 H2 126.6 . . ?
C3 C2 C1 106.7(5) . . ?
C3 C2 H2 126.6 . . ?
C2 C3 H3 126.2 . . ?
C2 C3 C4 107.6(5) . . ?
C4 C3 H3 126.2 . . ?
N21 C4 C3 108.1(5) . . ?
N21 C4 C5 126.3(5) . . ?
C5 C4 C3 125.5(5) . . ?
C4 C5 C6 124.6(5) . . ?
C4 C5 C21 119.2(5) . . ?
C6 C5 C21 116.2(5) . . ?
N22 C6 C5 124.8(5) . . ?
N22 C6 C7 109.9(5) . . ?
C7 C6 C5 125.1(5) . . ?
C6 C7 H7 125.9 . . ?
C8 C7 C6 108.2(5) . . ?
C8 C7 H7 125.9 . . ?
C7 C8 H8 126.8 . . ?
C7 C8 C9 106.4(6) . . ?
C9 C8 H8 126.8 . . ?
N22 C9 C8 109.6(5) . . ?
N22 C9 C10 124.5(5) . . ?
C10 C9 C8 125.8(5) . . ?
C9 C10 C11 125.4(5) . . ?
C9 C10 C27 118.7(5) . . ?
C11 C10 C27 115.8(5) . . ?
N23 C11 C10 125.2(5) . . ?
N23 C11 C12 108.8(5) . . ?
C10 C11 C12 125.9(6) . . ?
C11 C12 H12 126.0 . . ?
C13 C12 C11 108.1(6) . . ?
C13 C12 H12 126.0 . . ?
C12 C13 H13 126.7 . . ?
C12 C13 C14 106.6(5) . . ?
C14 C13 H13 126.7 . . ?
N23 C14 C13 109.1(5) . . ?
N23 C14 C15 125.5(5) . . ?
C15 C14 C13 125.4(6) . . ?
C14 C15 C16 124.8(5) . . ?
C14 C15 C33 118.4(5) . . ?
C16 C15 C33 116.8(5) . . ?
N24 C16 C15 125.0(5) . . ?
N24 C16 C17 110.2(5) . . ?
C15 C16 C17 124.6(5) . . ?
C16 C17 H17 126.5 . . ?
C18 C17 C16 107.0(5) . . ?
C18 C17 H17 126.5 . . ?
C17 C18 H18 126.4 . . ?
C17 C18 C19 107.1(6) . . ?
C19 C18 H18 126.4 . . ?
N24 C19 C18 109.4(5) . . ?
N24 C19 C20 125.0(5) . . ?
C20 C19 C18 125.6(5) . . ?
C1 C20 C39 116.6(5) . . ?
C19 C20 C1 124.5(5) . . ?
C19 C20 C39 118.8(5) . . ?
C22 C21 C5 120.5(5) . . ?
C22 C21 C26 120.1(5) . . ?
C26 C21 C5 119.4(5) . . ?
C21 C22 H22 120.5 . . ?
C21 C22 C23 118.9(6) . . ?
C23 C22 H22 120.5 . . ?
C22 C23 H23A 120.2 . . ?
C24 C23 C22 119.7(6) . . ?
C24 C23 H23A 120.2 . . ?
N45 C24 C23 117.9(8) . . ?
N45 C24 C25 119.1(8) . . ?
C23 C24 C25 121.9(6) . . ?
C24 C25 H25 120.4 . . ?
C24 C25 C26 119.1(6) . . ?
C26 C25 H25 120.4 . . ?
C21 C26 C25 120.2(6) . . ?
C21 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C28 C27 C10 121.6(5) . . ?
C32 C27 C10 119.8(5) . . ?
C32 C27 C28 118.6(6) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.5(6) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.5(7) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.7(7) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.3(7) . . ?
C32 C31 H31 119.8 . . ?
C27 C32 C31 120.4(6) . . ?
C27 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C15 120.9(6) . . ?
C34 C33 C38 120.1(6) . . ?
C38 C33 C15 118.9(5) . . ?
C33 C34 H34 120.4 . . ?
C33 C34 C35 119.2(6) . . ?
C35 C34 H34 120.4 . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.8(6) . . ?
C36 C35 H35 119.6 . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.5(7) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 H37 120.3 . . ?
C36 C37 C38 119.4(7) . . ?
C38 C37 H37 120.3 . . ?
C33 C38 C37 119.8(6) . . ?
C33 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C40 C39 C20 122.3(6) . . ?
C40 C39 C44 119.2(6) . . ?
C44 C39 C20 118.5(5) . . ?
C39 C40 H40 119.4 . . ?
C39 C40 C41 121.2(7) . . ?
C41 C40 H40 119.4 . . ?
C40 C41 H41 120.8 . . ?
C42 C41 C40 118.5(7) . . ?
C42 C41 H41 120.8 . . ?
C41 C42 H42 119.4 . . ?
C43 C42 C41 121.2(7) . . ?
C43 C42 H42 119.4 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 119.9(7) . . ?
C44 C43 H43 120.0 . . ?
C39 C44 C43 120.1(7) . . ?
C39 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N21 C1 C2 C3 1.0(7) . . . . ?
N21 C1 C20 C19 -9.9(9) . . . . ?
N21 C1 C20 C39 172.6(5) . . . . ?
N21 C4 C5 C6 -3.8(9) . . . . ?
N21 C4 C5 C21 176.8(5) . . . . ?
N22 C6 C7 C8 -1.6(7) . . . . ?
N22 C9 C10 C11 4.6(9) . . . . ?
N22 C9 C10 C27 -177.3(5) . . . . ?
N23 C11 C12 C13 2.8(7) . . . . ?
N23 C14 C15 C16 -3.9(9) . . . . ?
N23 C14 C15 C33 177.9(5) . . . . ?
N24 C16 C17 C18 -2.9(7) . . . . ?
N24 C19 C20 C1 4.1(9) . . . . ?
N24 C19 C20 C39 -178.5(5) . . . . ?
N45 C24 C25 C26 167.5(10) . . . . ?
C1 N21 C4 C3 -1.6(6) . . . . ?
C1 N21 C4 C5 176.1(5) . . . . ?
C1 C2 C3 C4 -1.9(7) . . . . ?
C1 C20 C39 C40 108.2(7) . . . . ?
C1 C20 C39 C44 -70.9(7) . . . . ?
C2 C1 C20 C19 163.4(6) . . . . ?
C2 C1 C20 C39 -14.1(8) . . . . ?
C2 C3 C4 N21 2.2(7) . . . . ?
C2 C3 C4 C5 -175.5(6) . . . . ?
C3 C4 C5 C6 173.5(5) . . . . ?
C3 C4 C5 C21 -5.9(8) . . . . ?
C4 N21 C1 C2 0.4(6) . . . . ?
C4 N21 C1 C20 174.5(5) . . . . ?
C4 C5 C6 N22 8.8(9) . . . . ?
C4 C5 C6 C7 -165.2(6) . . . . ?
C4 C5 C21 C22 73.6(7) . . . . ?
C4 C5 C21 C26 -106.5(7) . . . . ?
C5 C6 C7 C8 173.2(5) . . . . ?
C5 C21 C22 C23 177.1(6) . . . . ?
C5 C21 C26 C25 -176.5(7) . . . . ?
C6 N22 C9 C8 1.3(6) . . . . ?
C6 N22 C9 C10 -176.0(5) . . . . ?
C6 C5 C21 C22 -105.8(7) . . . . ?
C6 C5 C21 C26 74.0(7) . . . . ?
C6 C7 C8 C9 2.3(7) . . . . ?
C7 C8 C9 N22 -2.3(7) . . . . ?
C7 C8 C9 C10 174.9(6) . . . . ?
C8 C9 C10 C11 -172.3(6) . . . . ?
C8 C9 C10 C27 5.8(9) . . . . ?
C9 N22 C6 C5 -174.6(5) . . . . ?
C9 N22 C6 C7 0.2(6) . . . . ?
C9 C10 C11 N23 -10.0(10) . . . . ?
C9 C10 C11 C12 165.1(6) . . . . ?
C9 C10 C27 C28 -75.8(8) . . . . ?
C9 C10 C27 C32 102.2(7) . . . . ?
C10 C11 C12 C13 -172.9(6) . . . . ?
C10 C27 C28 C29 -178.6(7) . . . . ?
C10 C27 C32 C31 179.1(7) . . . . ?
C11 N23 C14 C13 -0.6(6) . . . . ?
C11 N23 C14 C15 176.7(5) . . . . ?
C11 C10 C27 C28 102.5(7) . . . . ?
C11 C10 C27 C32 -79.5(7) . . . . ?
C11 C12 C13 C14 -3.1(7) . . . . ?
C12 C13 C14 N23 2.4(7) . . . . ?
C12 C13 C14 C15 -175.0(6) . . . . ?
C13 C14 C15 C16 173.1(6) . . . . ?
C13 C14 C15 C33 -5.2(9) . . . . ?
C14 N23 C11 C10 174.5(6) . . . . ?
C14 N23 C11 C12 -1.3(6) . . . . ?
C14 C15 C16 N24 10.7(9) . . . . ?
C14 C15 C16 C17 -164.4(6) . . . . ?
C14 C15 C33 C34 74.3(8) . . . . ?
C14 C15 C33 C38 -103.5(7) . . . . ?
C15 C16 C17 C18 172.9(5) . . . . ?
C15 C33 C34 C35 179.6(7) . . . . ?
C15 C33 C38 C37 179.7(8) . . . . ?
C16 N24 C19 C18 0.5(6) . . . . ?
C16 N24 C19 C20 -177.7(5) . . . . ?
C16 C15 C33 C34 -104.1(7) . . . . ?
C16 C15 C33 C38 78.1(7) . . . . ?
C16 C17 C18 C19 3.1(7) . . . . ?
C17 C18 C19 N24 -2.3(7) . . . . ?
C17 C18 C19 C20 175.9(6) . . . . ?
C18 C19 C20 C1 -173.9(6) . . . . ?
C18 C19 C20 C39 3.6(9) . . . . ?
C19 N24 C16 C15 -174.3(5) . . . . ?
C19 N24 C16 C17 1.4(6) . . . . ?
C19 C20 C39 C40 -69.4(8) . . . . ?
C19 C20 C39 C44 111.4(7) . . . . ?
C20 C1 C2 C3 -173.3(6) . . . . ?
C20 C39 C40 C41 -179.2(6) . . . . ?
C20 C39 C44 C43 179.1(7) . . . . ?
C21 C5 C6 N22 -171.8(5) . . . . ?
C21 C5 C6 C7 14.2(8) . . . . ?
C21 C22 C23 C24 0.8(12) . . . . ?
C22 C21 C26 C25 3.4(11) . . . . ?
C22 C23 C24 N45 -167.1(9) . . . . ?
C22 C23 C24 C25 0.7(13) . . . . ?
C23 C24 C25 C26 -0.1(13) . . . . ?
C24 C25 C26 C21 -1.9(12) . . . . ?
C26 C21 C22 C23 -2.8(10) . . . . ?
C27 C10 C11 N23 171.9(5) . . . . ?
C27 C10 C11 C12 -13.0(9) . . . . ?
C27 C28 C29 C30 -1.7(12) . . . . ?
C28 C27 C32 C31 -2.8(11) . . . . ?
C28 C29 C30 C31 -0.6(13) . . . . ?
C29 C30 C31 C32 1.2(13) . . . . ?
C30 C31 C32 C27 0.5(13) . . . . ?
C32 C27 C28 C29 3.4(11) . . . . ?
C33 C15 C16 N24 -171.0(5) . . . . ?
C33 C15 C16 C17 13.9(8) . . . . ?
C33 C34 C35 C36 2.6(12) . . . . ?
C34 C33 C38 C37 2.0(12) . . . . ?
C34 C35 C36 C37 -1.8(13) . . . . ?
C35 C36 C37 C38 1.0(14) . . . . ?
C36 C37 C38 C33 -1.1(14) . . . . ?
C38 C33 C34 C35 -2.7(11) . . . . ?
C39 C40 C41 C42 0.6(11) . . . . ?
C40 C39 C44 C43 -0.1(11) . . . . ?
C40 C41 C42 C43 -1.0(12) . . . . ?
C41 C42 C43 C44 0.8(13) . . . . ?
C42 C43 C44 C39 -0.3(13) . . . . ?
C44 C39 C40 C41 -0.1(10) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 4.67704
2 -3.67704

# start Validation Reply Form
_vrf_PLAT097_a                   
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       1.25 eA-3  
RESPONSE: 
The best available crystal was small, twinned and of low reflective power.
;
_vrf_PLAT230_a                   
;
PROBLEM: Hirshfeld Test Diff for    N45      --C24      .       16.2 s.u.  
RESPONSE: 
The best available crystal was small, twinned and of low reflective power.
;
_vrf_PLAT315_a                   
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).        C46 Check 
RESPONSE:
The best available crystal was small, twinned and of low reflective power.
;
_vrf_PLAT340_a                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01106 Ang.  
RESPONSE:
The absence of a proton on the C 46 atom is completely consistent 
with chemical logic
;
####################################################################### 
# 
# 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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2369604'
loop_
_audit_author_name
_audit_author_address
"Alexander Smol'yakov"
;Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2024-07-10 deposited with the CCDC.	2024-12-09 downloaded from the CCDC.
;
_audit_creation_date             2024-07-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.5(C54 H30 N5 O9 Re2), 0.25(C108 H58 N10 O18 Re4)'
_chemical_formula_sum            'C54 H29.50 N5 O9 Re2'
_chemical_formula_weight         1264.72
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2059(6)
_cell_length_b                   12.6546(10)
_cell_length_c                   40.362(3)
_cell_angle_alpha                96.231(5)
_cell_angle_beta                 93.349(4)
_cell_angle_gamma                90.525(4)
_cell_volume                     4665.7(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9701
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.535
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.817
_shelx_estimated_absorpt_T_min   0.366
_exptl_absorpt_coefficient_mu    5.249
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.3273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1692 before and 0.1024 after correction.
The Ratio of minimum to maximum transmission is 0.4388.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2442
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1134
_diffrn_reflns_av_unetI/netI     0.0969
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            99241
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.716
_diffrn_reflns_theta_min         2.004
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_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    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                21618
_reflns_number_total             26136
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         11.997
_refine_diff_density_min         -12.263
_refine_diff_density_rms         0.683
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1208
_refine_ls_number_reflns         26136
_refine_ls_number_restraints     246
_refine_ls_R_factor_all          0.1822
_refine_ls_R_factor_gt           0.1646
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1014P)²+1314.0702P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4063
_refine_ls_wR_factor_ref         0.4161
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0
 1
2. Uiso/Uaniso restraints and constraints
Uanis(C52A) \\sim Ueq, Uanis(C51A) \\sim Ueq, Uanis(C47B) \\sim Ueq,
Uanis(C52B) \\sim Ueq, Uanis(C53B) \\sim Ueq, Uanis(C56B) \\sim Ueq: with sigma
of 0.1 and sigma for terminal atoms of 0.2
Uanis(C47B) \\sim Ueq, Uanis(C53B) \\sim Ueq, Uanis(C52B) \\sim Ueq,
Uanis(C56B) \\sim Ueq, Uanis(C52A) \\sim Ueq, Uanis(C51A) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(C50A) \\sim Ueq, Uanis(C55B) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C14B) \\sim Ueq, Uanis(C33B) \\sim Ueq, Uanis(C41B) \\sim Ueq,
Uanis(C13A) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C26A) \\sim Ueq, Uanis(N21B)
\\sim Ueq, Uanis(C10A) \\sim Ueq, Uanis(C36A) \\sim Ueq, Uanis(C14A) \\sim Ueq,
Uanis(C50A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C21A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C28B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C26B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C42A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C50B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O4A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C2A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C10B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C51B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C16A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O1A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C21B) \\sim Ueq, Uanis(C40B) \\sim Ueq, Uanis(C39B) \\sim Ueq,
Uanis(C37B) \\sim Ueq, Uanis(C40A) \\sim Ueq, Uanis(C24A) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(C54B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N22B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C22A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C27B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O9B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C01G) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Secondary CH2 refined with riding coordinates:
 C2A(H2AA,H2AB)
3.b Aromatic/amide H refined with riding coordinates:
 N21A(H21A), N23A(H23A), C3A(H3A), C7A(H7A), C8A(H8A), C12A(H12A), C13A(H13A),
 C17A(H17A), C18A(H18A), C22A(H22A), C23A(H23B), C25A(H25A), C26A(H26A),
 C28A(H28A), C29A(H29A), C30A(H30A), C31A(H31A), C32A(H32A), C34A(H34A),
 C35A(H35A), C36A(H36A), C37A(H37A), C38A(H38A), C40A(H40A), C41A(H41A),
 C42A(H42A), C43A(H43A), C44A(H44A), N21B(H21B), N23B(H23C), C2B(H2B), C3B(H3B),
  C7B(H7B), C8B(H8B), C12B(H12B), C13B(H13B), C17B(H17B), C18B(H18B),
 C22B(H22B), C23B(H23D), C25B(H25B), C26B(H26B), C28B(H28B), C29B(H29B),
 C30B(H30B), C31B(H31B), C32B(H32B), C34B(H34B), C35B(H35B), C36B(H36B),
 C37B(H37B), C38B(H38B), C40B(H40B), C41B(H41B), C42B(H42B), C43B(H43B),
 C44B(H44B)
3.c Fitted hexagon refined as free rotating group:
 C39A(C40A,C41A,C42A,C43A,C44A), C22B(C23B,C24B,C25B,C26B,C21B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1A Re 0.72652(10) 1.32246(7) 0.43355(2) 0.0119(2) Uani 1 1 d . . . . .
Re2A Re 0.41855(10) 1.36096(7) 0.40692(2) 0.0141(2) Uani 1 1 d . . . . .
O1A O 1.039(3) 1.282(2) 0.4611(6) 0.038(5) Uani 1 1 d . U . . .
O2A O 0.649(2) 1.4505(19) 0.5006(5) 0.029(5) Uani 1 1 d . . . . .
O3A O 0.809(3) 1.5338(18) 0.4054(6) 0.034(5) Uani 1 1 d . . . . .
O4A O 0.598(2) 1.1051(16) 0.4513(5) 0.023(4) Uani 1 1 d . U . . .
O5A O 0.424(3) 1.1230(17) 0.3753(6) 0.035(5) Uani 1 1 d . . . . .
O6A O 0.565(3) 1.4305(18) 0.3455(5) 0.033(5) Uani 1 1 d . . . . .
O7A O 0.345(2) 1.3067(16) 0.4784(5) 0.025(4) Uani 1 1 d . . . . .
O8A O 0.485(2) 1.5969(17) 0.4364(5) 0.026(4) Uiso 1 1 d . . . . .
O9A O 0.102(3) 1.395(2) 0.3810(7) 0.037(6) Uani 1 1 d . . . . .
N21A N 0.965(3) 0.9757(17) 0.1829(5) 0.018(4) Uani 1 1 d . . . . .
H21A H 1.007325 0.914872 0.177192 0.021 Uiso 1 1 calc R U . . .
N22A N 1.047(3) 0.7925(17) 0.2175(5) 0.017(4) Uani 1 1 d . . . . .
N23A N 1.126(2) 0.6766(16) 0.1553(5) 0.016(4) Uani 1 1 d . . . . .
H23A H 1.079895 0.735912 0.161155 0.019 Uiso 1 1 calc R U . . .
N24A N 1.047(3) 0.8598(17) 0.1212(5) 0.019(4) Uani 1 1 d . . . . .
N45A N 0.789(2) 1.1952(17) 0.3630(5) 0.016(4) Uani 1 1 d . . . . .
C00H C 0.647(2) 1.1823(19) 0.4452(6) 0.015(4) Uani 1 1 d . . . . .
C1 C 0.928(3) 1.050(2) 0.1616(6) 0.020(5) Uani 1 1 d . . . . .
C2A C 0.860(3) 1.139(2) 0.1807(7) 0.019(5) Uani 1 1 d . U . . .
H2AA H 0.916044 1.205914 0.179923 0.023 Uiso 1 1 calc R U . . .
H2AB H 0.758915 1.148792 0.171895 0.023 Uiso 1 1 calc R U . . .
C3A C 0.862(3) 1.110(2) 0.2142(6) 0.017(4) Uani 1 1 d . U . . .
H3A H 0.826531 1.151682 0.232901 0.021 Uiso 1 1 calc R U . . .
C4A C 0.925(3) 1.012(2) 0.2148(7) 0.022(5) Uani 1 1 d . . . . .
C5A C 0.943(3) 0.959(2) 0.2433(6) 0.015(4) Uani 1 1 d . . . . .
C6A C 0.997(2) 0.8575(17) 0.2446(5) 0.011(4) Uani 1 1 d . . . . .
C7A C 1.011(3) 0.805(2) 0.2743(6) 0.018(5) Uani 1 1 d . . . . .
H7A H 0.985284 0.832527 0.295929 0.022 Uiso 1 1 calc R U . . .
C8A C 1.068(3) 0.7066(19) 0.2657(6) 0.019(5) Uani 1 1 d . . . . .
H8A H 1.090158 0.653693 0.280112 0.023 Uiso 1 1 calc R U . . .
C9A C 1.088(3) 0.6998(19) 0.2296(6) 0.014(4) Uani 1 1 d . . . . .
C10A C 1.141(2) 0.6143(17) 0.2107(6) 0.010(4) Uani 1 1 d . U . . .
C11A C 1.165(3) 0.6023(19) 0.1768(6) 0.014(4) Uani 1 1 d . . . . .
C12A C 1.228(3) 0.514(2) 0.1579(7) 0.024(6) Uani 1 1 d . . . . .
H12A H 1.265039 0.451218 0.166223 0.029 Uiso 1 1 calc R U . . .
C13A C 1.225(3) 0.536(2) 0.1255(6) 0.017(4) Uani 1 1 d . U . . .
H13A H 1.255767 0.489992 0.107179 0.021 Uiso 1 1 calc R U . . .
C14A C 1.167(3) 0.646(2) 0.1235(7) 0.023(5) Uani 1 1 d . U . . .
C15A C 1.153(3) 0.691(2) 0.0953(6) 0.016(4) Uani 1 1 d . . . . .
C16A C 1.098(3) 0.7955(19) 0.0942(6) 0.013(4) Uani 1 1 d . U . . .
C17A C 1.085(3) 0.851(2) 0.0646(6) 0.020(5) Uani 1 1 d . . . . .
H17A H 1.110668 0.824584 0.042819 0.024 Uiso 1 1 calc R U . . .
C18A C 1.032(3) 0.9470(19) 0.0738(6) 0.015(4) Uani 1 1 d . . . . .
H18A H 1.013763 1.001532 0.059733 0.018 Uiso 1 1 calc R U . . .
C19A C 1.005(3) 0.9534(19) 0.1090(6) 0.017(5) Uani 1 1 d . . . . .
C20A C 0.947(3) 1.044(2) 0.1274(6) 0.020(5) Uani 1 1 d . . . . .
C21A C 0.915(3) 1.0208(19) 0.2752(6) 0.014(4) Uani 1 1 d . U . . .
C22A C 0.977(3) 1.115(2) 0.2875(6) 0.016(4) Uani 1 1 d . U . . .
H22A H 1.049281 1.143286 0.274893 0.019 Uiso 1 1 calc R U . . .
C23A C 0.944(3) 1.173(2) 0.3168(6) 0.020(5) Uani 1 1 d . . . . .
H23B H 0.997108 1.236110 0.325273 0.024 Uiso 1 1 calc R U . . .
C24A C 0.828(3) 1.136(2) 0.3338(6) 0.017(4) Uani 1 1 d . U . . .
C25A C 0.751(3) 1.041(2) 0.3227(7) 0.021(5) Uani 1 1 d . . . . .
H25A H 0.674595 1.016269 0.334818 0.026 Uiso 1 1 calc R U . . .
C26A C 0.793(3) 0.983(2) 0.2921(7) 0.020(5) Uani 1 1 d . U . . .
H26A H 0.741434 0.920221 0.283082 0.024 Uiso 1 1 calc R U . . .
C27A C 1.179(3) 0.518(2) 0.2289(6) 0.017(5) Uani 1 1 d . . . . .
C28A C 1.288(2) 0.5265(18) 0.2547(6) 0.012(4) Uani 1 1 d . . . . .
H28A H 1.341622 0.591018 0.260136 0.014 Uiso 1 1 calc R U . . .
C29A C 1.316(4) 0.437(2) 0.2727(7) 0.028(6) Uani 1 1 d . . . . .
H29A H 1.386956 0.442476 0.290959 0.033 Uiso 1 1 calc R U . . .
C30A C 1.242(3) 0.343(2) 0.2635(7) 0.024(6) Uani 1 1 d . . . . .
H30A H 1.264747 0.283231 0.274878 0.028 Uiso 1 1 calc R U . . .
C31A C 1.134(3) 0.334(2) 0.2382(8) 0.025(6) Uani 1 1 d . . . . .
H31A H 1.079837 0.269237 0.232924 0.030 Uiso 1 1 calc R U . . .
C32A C 1.107(3) 0.421(2) 0.2205(7) 0.022(5) Uani 1 1 d . . . . .
H32A H 1.036548 0.413389 0.202087 0.026 Uiso 1 1 calc R U . . .
C33A C 1.198(3) 0.632(2) 0.0631(6) 0.019(5) Uani 1 1 d . . . . .
C34A C 1.127(3) 0.542(2) 0.0497(7) 0.021(5) Uani 1 1 d . . . . .
H34A H 1.047252 0.515744 0.060665 0.026 Uiso 1 1 calc R U . . .
C35A C 1.169(4) 0.487(3) 0.0203(7) 0.031(7) Uani 1 1 d . . . . .
H35A H 1.123262 0.420958 0.011844 0.037 Uiso 1 1 calc R U . . .
C36A C 1.281(3) 0.530(3) 0.0032(8) 0.028(6) Uani 1 1 d . U . . .
H36A H 1.305886 0.495896 -0.017681 0.034 Uiso 1 1 calc R U . . .
C37A C 1.354(4) 0.623(3) 0.0167(7) 0.033(7) Uani 1 1 d . . . . .
H37A H 1.433323 0.649390 0.005859 0.040 Uiso 1 1 calc R U . . .
C38A C 1.309(3) 0.677(2) 0.0464(6) 0.024(6) Uani 1 1 d . . . . .
H38A H 1.352994 0.743549 0.055154 0.029 Uiso 1 1 calc R U . . .
C39A C 0.9118(19) 1.1372(11) 0.1092(4) 0.021(5) Uani 1 1 d G . . . .
C40A C 0.8043(18) 1.1286(11) 0.0834(4) 0.021(5) Uani 1 1 d G U . . .
H40A H 0.753510 1.063035 0.077351 0.025 Uiso 1 1 calc R U . . .
C41A C 0.7712(18) 1.2159(14) 0.0664(4) 0.023(5) Uani 1 1 d G . . . .
H41A H 0.697757 1.210064 0.048721 0.027 Uiso 1 1 calc R U . . .
C42A C 0.846(2) 1.3119(11) 0.0752(4) 0.023(5) Uani 1 1 d G U . . .
H42A H 0.822916 1.371578 0.063610 0.028 Uiso 1 1 calc R U . . .
C43A C 0.9530(18) 1.3205(10) 0.1011(4) 0.022(5) Uani 1 1 d G . . . .
H43A H 1.003830 1.386065 0.107130 0.026 Uiso 1 1 calc R U . . .
C44A C 0.9861(17) 1.2332(13) 0.1181(4) 0.020(5) Uani 1 1 d G . . . .
H44A H 1.059586 1.239036 0.135761 0.024 Uiso 1 1 calc R U . . .
C46A C 0.766(3) 1.242(2) 0.3877(6) 0.017(5) Uani 1 1 d . . . . .
C47A C 0.680(3) 1.399(2) 0.4766(6) 0.022(6) Uani 1 1 d . . . . .
C50A C 0.778(3) 1.458(2) 0.4152(6) 0.017(4) Uani 1 1 d . U . . .
C51A C 0.511(3) 1.4063(18) 0.3669(6) 0.013(4) Uani 1 1 d . U . . .
C52A C 0.369(3) 1.3238(19) 0.4520(6) 0.014(4) Uani 1 1 d . U . . .
C53A C 0.218(4) 1.383(3) 0.3902(9) 0.036(8) Uani 1 1 d . . . . .
C54A C 0.454(3) 1.510(2) 0.4265(7) 0.019(5) Uiso 1 1 d . . . . .
C55A C 0.423(3) 1.215(2) 0.3876(7) 0.022(5) Uani 1 1 d . . . . .
C55B C 0.923(3) 1.2966(19) 0.4525(6) 0.015(4) Uani 1 1 d . U . . .
Re1B Re 1.00269(10) 1.17735(7) 0.56436(2) 0.0123(2) Uani 1 1 d . . . . .
Re2B Re 0.70645(10) 1.13940(7) 0.59011(2) 0.0135(2) Uani 1 1 d . . . . .
O1B O 1.306(3) 1.201(2) 0.5388(7) 0.044(6) Uiso 1 1 d . . . . .
O2B O 1.079(2) 0.9574(18) 0.5880(6) 0.030(5) Uiso 1 1 d . . . . .
O3B O 0.875(3) 1.079(2) 0.4942(5) 0.034(6) Uani 1 1 d . . . . .
O4B O 0.893(3) 1.4000(18) 0.5481(8) 0.046(7) Uani 1 1 d . . . . .
O5B O 0.607(2) 1.2170(16) 0.5213(5) 0.025(4) Uani 1 1 d . . . . .
O6B O 0.400(3) 1.104(2) 0.6140(6) 0.040(6) Uani 1 1 d . . . . .
O7B O 0.747(3) 1.3686(17) 0.6272(6) 0.033(5) Uani 1 1 d . . . . .
O8B O 0.879(3) 1.0551(19) 0.6512(5) 0.039(6) Uani 1 1 d . . . . .
O9B O 0.735(3) 0.9117(18) 0.5520(6) 0.030(5) Uani 1 1 d . U . . .
N6 N 1.103(2) 1.2933(18) 0.6364(6) 0.018(4) Uiso 1 1 d . . . . .
C01G C 0.721(3) 1.284(2) 0.6120(7) 0.022(5) Uani 1 1 d . U . . .
C47B C 0.929(3) 1.122(2) 0.5194(7) 0.022(5) Uani 1 1 d . U . . .
C48B C 0.932(3) 1.318(2) 0.5539(6) 0.017(5) Uani 1 1 d . . . . .
C49B C 1.197(3) 1.194(2) 0.5492(7) 0.024(5) Uiso 1 1 d . . . . .
C50B C 1.054(2) 1.0386(18) 0.5800(6) 0.012(4) Uani 1 1 d . U . . .
C51B C 1.061(3) 1.245(2) 0.6123(7) 0.020(5) Uani 1 1 d . U . . .
C52B C 0.809(3) 1.0882(19) 0.6283(6) 0.015(4) Uani 1 1 d . U . . .
C53B C 0.513(3) 1.119(2) 0.6060(6) 0.017(4) Uani 1 1 d . U . . .
C54B C 0.644(3) 1.195(2) 0.5474(6) 0.016(4) Uani 1 1 d . U . . .
C56B C 0.717(3) 0.996(2) 0.5644(6) 0.017(4) Uani 1 1 d . U . . .
N21B N 0.639(2) 0.4785(17) 0.1827(5) 0.016(4) Uani 1 1 d . U . . .
H21B H 0.597610 0.415486 0.177149 0.019 Uiso 1 1 calc R U . . .
N22B N 0.580(2) 0.2942(16) 0.2175(5) 0.014(4) Uani 1 1 d . U . . .
N23B N 0.461(2) 0.1759(17) 0.1552(5) 0.016(4) Uani 1 1 d . . . . .
H23C H 0.504139 0.237985 0.160868 0.019 Uiso 1 1 calc R U . . .
N24B N 0.522(2) 0.3606(16) 0.1212(5) 0.015(4) Uani 1 1 d . . . . .
C1B C 0.662(3) 0.5553(19) 0.1621(6) 0.017(5) Uani 1 1 d . . . . .
C2B C 0.736(3) 0.642(2) 0.1807(7) 0.022(5) Uani 1 1 d . . . . .
H2B H 0.768958 0.705284 0.172623 0.026 Uiso 1 1 calc R U . . .
C3B C 0.751(3) 0.616(2) 0.2131(6) 0.021(6) Uani 1 1 d . . . . .
H3B H 0.796965 0.659520 0.231542 0.026 Uiso 1 1 calc R U . . .
C4B C 0.693(3) 0.521(3) 0.2146(7) 0.027(6) Uani 1 1 d . . . . .
C5B C 0.692(3) 0.466(2) 0.2422(6) 0.019(5) Uani 1 1 d . . . . .
C6B C 0.639(3) 0.360(2) 0.2435(6) 0.021(5) Uani 1 1 d . . . . .
C7B C 0.645(3) 0.3052(18) 0.2738(6) 0.015(4) Uani 1 1 d . . . . .
H7B H 0.684318 0.332754 0.295344 0.018 Uiso 1 1 calc R U . . .
C8B C 0.583(3) 0.208(2) 0.2651(6) 0.018(5) Uani 1 1 d . . . . .
H8B H 0.569699 0.154246 0.279454 0.022 Uiso 1 1 calc R U . . .
C9B C 0.541(3) 0.201(2) 0.2290(6) 0.015(4) Uani 1 1 d . . . . .
C10B C 0.475(2) 0.1125(18) 0.2106(6) 0.012(4) Uani 1 1 d . U . . .
C11B C 0.441(3) 0.104(2) 0.1770(7) 0.019(5) Uani 1 1 d . . . . .
C12B C 0.362(3) 0.016(2) 0.1579(6) 0.024(6) Uani 1 1 d . . . . .
H12B H 0.331823 -0.047465 0.166452 0.028 Uiso 1 1 calc R U . . .
C13B C 0.338(3) 0.037(2) 0.1259(6) 0.019(5) Uani 1 1 d . . . . .
H13B H 0.287858 -0.006910 0.108263 0.023 Uiso 1 1 calc R U . . .
C14B C 0.406(3) 0.143(2) 0.1237(7) 0.024(5) Uani 1 1 d . U . . .
C15B C 0.402(3) 0.189(2) 0.0955(6) 0.021(5) Uani 1 1 d . . . . .
C16B C 0.453(3) 0.297(2) 0.0942(6) 0.018(5) Uani 1 1 d . . . . .
C17B C 0.448(3) 0.3521(19) 0.0648(6) 0.018(5) Uani 1 1 d . . . . .
H17B H 0.410101 0.325457 0.043062 0.022 Uiso 1 1 calc R U . . .
C18B C 0.507(3) 0.448(2) 0.0740(6) 0.020(5) Uani 1 1 d . . . . .
H18B H 0.517054 0.503377 0.060091 0.024 Uiso 1 1 calc R U . . .
C19B C 0.554(3) 0.453(2) 0.1091(6) 0.020(5) Uani 1 1 d . . . . .
C20B C 0.621(3) 0.546(2) 0.1273(6) 0.018(5) Uani 1 1 d . . . . .
C22B C 0.6799(17) 0.6203(14) 0.2864(4) 0.019(5) Uani 1 1 d G . . . .
H22B H 0.597997 0.644246 0.274017 0.023 Uiso 1 1 calc R U . . .
C23B C 0.7277(18) 0.6763(11) 0.3167(4) 0.021(5) Uani 1 1 d G . . . .
H23D H 0.678523 0.738436 0.324985 0.025 Uiso 1 1 calc R U . . .
C24B C 0.8474(18) 0.6413(14) 0.3348(3) 0.020(5) Uani 1 1 d G . . . .
C25B C 0.9194(16) 0.5504(14) 0.3227(4) 0.021(5) Uani 1 1 d G . . . .
H25B H 1.001234 0.526493 0.335069 0.026 Uiso 1 1 calc R U . . .
C26B C 0.8715(19) 0.4944(12) 0.2924(4) 0.018(5) Uani 1 1 d G U . . .
H26B H 0.920711 0.432301 0.284101 0.022 Uiso 1 1 calc R U . . .
C21B C 0.752(2) 0.5294(14) 0.2743(4) 0.042(8) Uani 1 1 d G U . . .
C27B C 0.453(3) 0.0175(19) 0.2288(6) 0.014(4) Uani 1 1 d . U . . .
C28B C 0.365(3) 0.0235(19) 0.2561(6) 0.013(4) Uani 1 1 d . U . . .
H28B H 0.322499 0.090032 0.262802 0.016 Uiso 1 1 calc R U . . .
C29B C 0.335(3) -0.060(3) 0.2737(7) 0.029(6) Uani 1 1 d . . . . .
H29B H 0.270774 -0.052855 0.291346 0.035 Uiso 1 1 calc R U . . .
C30B C 0.402(4) -0.157(3) 0.2647(7) 0.029(6) Uani 1 1 d . . . . .
H30B H 0.387567 -0.215974 0.276899 0.035 Uiso 1 1 calc R U . . .
C31B C 0.493(4) -0.166(2) 0.2371(7) 0.027(6) Uani 1 1 d . . . . .
H31B H 0.537718 -0.231830 0.230614 0.033 Uiso 1 1 calc R U . . .
C32B C 0.518(3) -0.0795(19) 0.2194(7) 0.018(5) Uani 1 1 d . . . . .
H32B H 0.578169 -0.086540 0.201065 0.021 Uiso 1 1 calc R U . . .
C33B C 0.341(3) 0.134(2) 0.0634(7) 0.019(5) Uani 1 1 d . U . . .
C34B C 0.399(4) 0.045(2) 0.0496(6) 0.025(6) Uani 1 1 d . . . . .
H34B H 0.485257 0.019898 0.060095 0.029 Uiso 1 1 calc R U . . .
C35B C 0.339(4) -0.012(3) 0.0202(6) 0.031(7) Uani 1 1 d . . . . .
H35B H 0.380280 -0.076838 0.011569 0.037 Uiso 1 1 calc R U . . .
C36B C 0.215(5) 0.030(3) 0.0036(7) 0.036(8) Uani 1 1 d . . . . .
H36B H 0.173921 -0.007263 -0.016651 0.043 Uiso 1 1 calc R U . . .
C37B C 0.155(3) 0.120(2) 0.0163(7) 0.025(5) Uani 1 1 d . U . . .
H37B H 0.073492 0.146276 0.004619 0.030 Uiso 1 1 calc R U . . .
C38B C 0.211(3) 0.177(3) 0.0466(7) 0.025(6) Uani 1 1 d . . . . .
H38B H 0.166021 0.239556 0.055762 0.031 Uiso 1 1 calc R U . . .
C39B C 0.648(3) 0.6375(19) 0.1093(6) 0.013(4) Uani 1 1 d . U . . .
C40B C 0.741(3) 0.631(2) 0.0834(7) 0.021(5) Uani 1 1 d . U . . .
H40B H 0.793034 0.567925 0.078227 0.025 Uiso 1 1 calc R U . . .
C41B C 0.760(3) 0.716(2) 0.0647(7) 0.024(5) Uani 1 1 d . U . . .
H41B H 0.818748 0.709338 0.046039 0.029 Uiso 1 1 calc R U . . .
C42B C 0.689(4) 0.814(2) 0.0743(7) 0.026(6) Uani 1 1 d . . . . .
H42B H 0.702092 0.874453 0.062441 0.031 Uiso 1 1 calc R U . . .
C43B C 0.603(4) 0.820(2) 0.1006(7) 0.029(6) Uani 1 1 d . . . . .
H43B H 0.556427 0.884817 0.107179 0.035 Uiso 1 1 calc R U . . .
C44B C 0.579(3) 0.732(2) 0.1187(7) 0.024(6) Uani 1 1 d . . . . .
H44B H 0.516966 0.737218 0.136824 0.029 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
Re1A Re2A 3.0353(13) . ?
Re1A C00H 2.02(3) . ?
Re1A C46A 2.07(2) . ?
Re1A C47A 1.97(2) . ?
Re1A C50A 2.00(3) . ?
Re1A C55B 1.97(2) . ?
Re2A C51A 2.00(2) . ?
Re2A C52A 2.00(2) . ?
Re2A C53A 1.96(3) . ?
Re2A C54A 1.99(3) . ?
Re2A C55A 1.93(3) . ?
O1A C55B 1.12(3) . ?
O2A C47A 1.16(3) . ?
O3A C50A 1.12(3) . ?
O4A C00H 1.13(3) . ?
O5A C55A 1.21(4) . ?
O6A C51A 1.09(3) . ?
O7A C52A 1.14(3) . ?
O8A C54A 1.15(3) . ?
O9A C53A 1.12(4) . ?
N21A H21A 0.8800 . ?
N21A C1 1.38(3) . ?
N21A C4A 1.39(3) . ?
N22A C6A 1.40(3) . ?
N22A C9A 1.36(3) . ?
N23A H23A 0.8800 . ?
N23A C11A 1.38(3) . ?
N23A C14A 1.38(3) . ?
N24A C16A 1.39(3) . ?
N24A C19A 1.38(3) . ?
N45A C24A 1.40(3) . ?
N45A C46A 1.13(3) . ?
C1 C2A 1.46(4) . ?
C1 C20A 1.40(3) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C3A 1.44(4) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.38(3) . ?
C4A C5A 1.40(3) . ?
C5A C6A 1.39(3) . ?
C5A C21A 1.47(3) . ?
C6A C7A 1.43(3) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.37(3) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.47(3) . ?
C9A C10A 1.37(3) . ?
C10A C11A 1.39(3) . ?
C10A C27A 1.53(3) . ?
C11A C12A 1.44(3) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.36(4) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.50(4) . ?
C14A C15A 1.33(4) . ?
C15A C16A 1.42(3) . ?
C15A C33A 1.51(3) . ?
C16A C17A 1.45(3) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.34(3) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.45(3) . ?
C19A C20A 1.42(3) . ?
C20A C39A 1.48(3) . ?
C21A C22A 1.35(3) . ?
C21A C26A 1.45(4) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.38(3) . ?
C23A H23B 0.9500 . ?
C23A C24A 1.41(4) . ?
C24A C25A 1.40(4) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.44(4) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.39(3) . ?
C27A C32A 1.39(3) . ?
C28A H28A 0.9500 . ?
C28A C29A 1.43(4) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.37(5) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.37(4) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.39(4) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.36(4) . ?
C33A C38A 1.41(4) . ?
C34A H34A 0.9500 . ?
C34A C35A 1.39(4) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.41(5) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.39(5) . ?
C37A H37A 0.9500 . ?
C37A C38A 1.40(4) . ?
C38A H38A 0.9500 . ?
C39A C40A 1.3900 . ?
C39A C44A 1.3900 . ?
C40A H40A 0.9500 . ?
C40A C41A 1.3900 . ?
C41A H41A 0.9500 . ?
C41A C42A 1.3900 . ?
C42A H42A 0.9500 . ?
C42A C43A 1.3900 . ?
C43A H43A 0.9500 . ?
C43A C44A 1.3900 . ?
C44A H44A 0.9500 . ?
Re1B Re2B 3.0271(13) . ?
Re1B C47B 1.95(3) . ?
Re1B C48B 1.99(3) . ?
Re1B C49B 1.94(3) . ?
Re1B C50B 1.98(2) . ?
Re1B C51B 2.07(3) . ?
Re2B C01G 1.94(3) . ?
Re2B C52B 1.94(2) . ?
Re2B C53B 1.95(3) . ?
Re2B C54B 1.99(3) . ?
Re2B C56B 1.99(2) . ?
O1B C49B 1.11(4) . ?
O2B C50B 1.13(3) . ?
O3B C47B 1.18(4) . ?
O4B C48B 1.14(3) . ?
O5B C54B 1.15(3) . ?
O6B C53B 1.13(4) . ?
O7B C01G 1.19(3) . ?
O8B C52B 1.21(3) . ?
O9B C56B 1.15(3) . ?
N6 C51B 1.14(4) . ?
N6 C24B 1.40(4) 2_776 ?
N21B H21B 0.8800 . ?
N21B C1B 1.37(3) . ?
N21B C4B 1.40(3) . ?
N22B C6B 1.35(3) . ?
N22B C9B 1.37(3) . ?
N23B H23C 0.8800 . ?
N23B C11B 1.36(3) . ?
N23B C14B 1.36(3) . ?
N24B C16B 1.40(3) . ?
N24B C19B 1.35(3) . ?
C1B C2B 1.40(4) . ?
C1B C20B 1.42(3) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.39(4) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.31(5) . ?
C4B C5B 1.38(4) . ?
C5B C6B 1.43(4) . ?
C5B C21B 1.52(2) . ?
C6B C7B 1.47(4) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.35(3) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.48(3) . ?
C9B C10B 1.39(3) . ?
C10B C11B 1.37(3) . ?
C10B C27B 1.49(3) . ?
C11B C12B 1.45(4) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.35(4) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.48(4) . ?
C14B C15B 1.34(4) . ?
C15B C16B 1.44(4) . ?
C15B C33B 1.48(4) . ?
C16B C17B 1.44(4) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.33(4) . ?
C18B H18B 0.9500 . ?
C18B C19B 1.45(3) . ?
C19B C20B 1.44(4) . ?
C20B C39B 1.46(3) . ?
C22B H22B 0.9500 . ?
C22B C23B 1.3900 . ?
C22B C21B 1.3900 . ?
C23B H23D 0.9500 . ?
C23B C24B 1.3900 . ?
C24B C25B 1.3900 . ?
C25B H25B 0.9500 . ?
C25B C26B 1.3900 . ?
C26B H26B 0.9500 . ?
C26B C21B 1.3900 . ?
C27B C28B 1.40(3) . ?
C27B C32B 1.39(3) . ?
C28B H28B 0.9500 . ?
C28B C29B 1.37(4) . ?
C29B H29B 0.9500 . ?
C29B C30B 1.40(5) . ?
C30B H30B 0.9500 . ?
C30B C31B 1.43(4) . ?
C31B H31B 0.9500 . ?
C31B C32B 1.39(4) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.33(4) . ?
C33B C38B 1.47(4) . ?
C34B H34B 0.9500 . ?
C34B C35B 1.40(4) . ?
C35B H35B 0.9500 . ?
C35B C36B 1.43(5) . ?
C36B H36B 0.9500 . ?
C36B C37B 1.33(5) . ?
C37B H37B 0.9500 . ?
C37B C38B 1.42(4) . ?
C38B H38B 0.9500 . ?
C39B C40B 1.39(3) . ?
C39B C44B 1.38(3) . ?
C40B H40B 0.9500 . ?
C40B C41B 1.39(4) . ?
C41B H41B 0.9500 . ?
C41B C42B 1.43(4) . ?
C42B H42B 0.9500 . ?
C42B C43B 1.36(4) . ?
C43B H43B 0.9500 . ?
C43B C44B 1.42(4) . ?
C44B H44B 0.9500 . ?

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
C00H Re1A Re2A 85.7(7) . . ?
C00H Re1A C46A 86.2(10) . . ?
C46A Re1A Re2A 88.8(7) . . ?
C47A Re1A Re2A 88.7(8) . . ?
C47A Re1A C00H 93.2(11) . . ?
C47A Re1A C46A 177.5(11) . . ?
C47A Re1A C50A 91.9(12) . . ?
C50A Re1A Re2A 85.5(7) . . ?
C50A Re1A C00H 169.7(10) . . ?
C50A Re1A C46A 88.3(10) . . ?
C55B Re1A Re2A 177.7(7) . . ?
C55B Re1A C00H 93.0(10) . . ?
C55B Re1A C46A 93.0(10) . . ?
C55B Re1A C47A 89.5(11) . . ?
C55B Re1A C50A 95.9(10) . . ?
C51A Re2A Re1A 85.8(7) . . ?
C52A Re2A Re1A 82.5(7) . . ?
C52A Re2A C51A 167.3(10) . . ?
C53A Re2A Re1A 178.5(12) . . ?
C53A Re2A C51A 95.4(14) . . ?
C53A Re2A C52A 96.4(14) . . ?
C53A Re2A C54A 95.5(12) . . ?
C54A Re2A Re1A 85.5(8) . . ?
C54A Re2A C51A 85.1(10) . . ?
C54A Re2A C52A 89.0(10) . . ?
C55A Re2A Re1A 84.8(7) . . ?
C55A Re2A C51A 89.7(11) . . ?
C55A Re2A C52A 94.2(11) . . ?
C55A Re2A C53A 94.3(12) . . ?
C55A Re2A C54A 169.3(11) . . ?
C1 N21A H21A 125.5 . . ?
C1 N21A C4A 109(2) . . ?
C4A N21A H21A 125.5 . . ?
C9A N22A C6A 106.0(19) . . ?
C11A N23A H23A 124.4 . . ?
C14A N23A H23A 124.4 . . ?
C14A N23A C11A 111(2) . . ?
C19A N24A C16A 106(2) . . ?
C46A N45A C24A 176(3) . . ?
O4A C00H Re1A 178(2) . . ?
N21A C1 C2A 108(2) . . ?
N21A C1 C20A 127(2) . . ?
C20A C1 C2A 124(2) . . ?
C1 C2A H2AA 110.9 . . ?
C1 C2A H2AB 110.9 . . ?
H2AA C2A H2AB 108.9 . . ?
C3A C2A C1 104(2) . . ?
C3A C2A H2AA 110.9 . . ?
C3A C2A H2AB 110.9 . . ?
C2A C3A H3A 125.6 . . ?
C4A C3A C2A 109(2) . . ?
C4A C3A H3A 125.6 . . ?
N21A C4A C5A 127(2) . . ?
C3A C4A N21A 109(2) . . ?
C3A C4A C5A 124(2) . . ?
C4A C5A C21A 117(2) . . ?
C6A C5A C4A 126(2) . . ?
C6A C5A C21A 117(2) . . ?
N22A C6A C7A 110(2) . . ?
C5A C6A N22A 125(2) . . ?
C5A C6A C7A 124(2) . . ?
C6A C7A H7A 126.3 . . ?
C8A C7A C6A 107(2) . . ?
C8A C7A H7A 126.3 . . ?
C7A C8A H8A 126.9 . . ?
C7A C8A C9A 106(2) . . ?
C9A C8A H8A 126.9 . . ?
N22A C9A C8A 110(2) . . ?
N22A C9A C10A 124(2) . . ?
C10A C9A C8A 125(2) . . ?
C9A C10A C11A 129(2) . . ?
C9A C10A C27A 116(2) . . ?
C11A C10A C27A 115(2) . . ?
N23A C11A C10A 124(2) . . ?
N23A C11A C12A 108(2) . . ?
C10A C11A C12A 128(2) . . ?
C11A C12A H12A 126.6 . . ?
C13A C12A C11A 107(3) . . ?
C13A C12A H12A 126.6 . . ?
C12A C13A H13A 125.4 . . ?
C12A C13A C14A 109(2) . . ?
C14A C13A H13A 125.4 . . ?
N23A C14A C13A 104(2) . . ?
C15A C14A N23A 132(3) . . ?
C15A C14A C13A 123(3) . . ?
C14A C15A C16A 122(2) . . ?
C14A C15A C33A 120(2) . . ?
C16A C15A C33A 118(2) . . ?
N24A C16A C15A 125(2) . . ?
N24A C16A C17A 109(2) . . ?
C15A C16A C17A 125(2) . . ?
C16A C17A H17A 126.5 . . ?
C18A C17A C16A 107(2) . . ?
C18A C17A H17A 126.5 . . ?
C17A C18A H18A 125.9 . . ?
C17A C18A C19A 108(2) . . ?
C19A C18A H18A 125.9 . . ?
N24A C19A C18A 109.1(19) . . ?
N24A C19A C20A 127(2) . . ?
C20A C19A C18A 124(2) . . ?
C1 C20A C19A 123(2) . . ?
C1 C20A C39A 119(2) . . ?
C19A C20A C39A 118(2) . . ?
C22A C21A C5A 126(2) . . ?
C22A C21A C26A 118(2) . . ?
C26A C21A C5A 115(2) . . ?
C21A C22A H22A 117.4 . . ?
C21A C22A C23A 125(2) . . ?
C23A C22A H22A 117.4 . . ?
C22A C23A H23B 121.5 . . ?
C22A C23A C24A 117(2) . . ?
C24A C23A H23B 121.5 . . ?
N45A C24A C23A 118(2) . . ?
N45A C24A C25A 119(2) . . ?
C25A C24A C23A 123(2) . . ?
C24A C25A H25A 121.5 . . ?
C24A C25A C26A 117(2) . . ?
C26A C25A H25A 121.5 . . ?
C21A C26A H26A 120.1 . . ?
C25A C26A C21A 120(2) . . ?
C25A C26A H26A 120.1 . . ?
C28A C27A C10A 120(2) . . ?
C32A C27A C10A 121(2) . . ?
C32A C27A C28A 119(3) . . ?
C27A C28A H28A 120.5 . . ?
C27A C28A C29A 119(2) . . ?
C29A C28A H28A 120.5 . . ?
C28A C29A H29A 120.2 . . ?
C30A C29A C28A 120(3) . . ?
C30A C29A H29A 120.2 . . ?
C29A C30A H30A 119.1 . . ?
C29A C30A C31A 122(3) . . ?
C31A C30A H30A 119.1 . . ?
C30A C31A H31A 120.8 . . ?
C30A C31A C32A 118(3) . . ?
C32A C31A H31A 120.8 . . ?
C27A C32A C31A 122(3) . . ?
C27A C32A H32A 119.1 . . ?
C31A C32A H32A 119.1 . . ?
C34A C33A C15A 120(2) . . ?
C34A C33A C38A 121(2) . . ?
C38A C33A C15A 118(2) . . ?
C33A C34A H34A 119.7 . . ?
C33A C34A C35A 121(3) . . ?
C35A C34A H34A 119.7 . . ?
C34A C35A H35A 120.6 . . ?
C34A C35A C36A 119(3) . . ?
C36A C35A H35A 120.6 . . ?
C35A C36A H36A 119.7 . . ?
C37A C36A C35A 121(3) . . ?
C37A C36A H36A 119.7 . . ?
C36A C37A H37A 120.4 . . ?
C36A C37A C38A 119(3) . . ?
C38A C37A H37A 120.4 . . ?
C33A C38A H38A 120.6 . . ?
C37A C38A C33A 119(3) . . ?
C37A C38A H38A 120.6 . . ?
C40A C39A C20A 119.9(14) . . ?
C40A C39A C44A 120.0 . . ?
C44A C39A C20A 120.1(14) . . ?
C39A C40A H40A 120.0 . . ?
C39A C40A C41A 120.0 . . ?
C41A C40A H40A 120.0 . . ?
C40A C41A H41A 120.0 . . ?
C42A C41A C40A 120.0 . . ?
C42A C41A H41A 120.0 . . ?
C41A C42A H42A 120.0 . . ?
C41A C42A C43A 120.0 . . ?
C43A C42A H42A 120.0 . . ?
C42A C43A H43A 120.0 . . ?
C42A C43A C44A 120.0 . . ?
C44A C43A H43A 120.0 . . ?
C39A C44A H44A 120.0 . . ?
C43A C44A C39A 120.0 . . ?
C43A C44A H44A 120.0 . . ?
N45A C46A Re1A 178(2) . . ?
O2A C47A Re1A 175(3) . . ?
O3A C50A Re1A 179(3) . . ?
O6A C51A Re2A 178(2) . . ?
O7A C52A Re2A 177(2) . . ?
O9A C53A Re2A 179(4) . . ?
O8A C54A Re2A 174(2) . . ?
O5A C55A Re2A 179(2) . . ?
O1A C55B Re1A 175(2) . . ?
C47B Re1B Re2B 89.9(8) . . ?
C47B Re1B C48B 86.9(11) . . ?
C47B Re1B C50B 97.1(11) . . ?
C47B Re1B C51B 173.8(11) . . ?
C48B Re1B Re2B 87.5(8) . . ?
C48B Re1B C51B 88.3(10) . . ?
C49B Re1B Re2B 176.4(9) . . ?
C49B Re1B C47B 91.1(12) . . ?
C49B Re1B C48B 96.0(12) . . ?
C49B Re1B C50B 90.9(11) . . ?
C49B Re1B C51B 93.3(12) . . ?
C50B Re1B Re2B 85.5(7) . . ?
C50B Re1B C48B 172.0(10) . . ?
C50B Re1B C51B 87.2(10) . . ?
C51B Re1B Re2B 85.9(8) . . ?
C01G Re2B Re1B 86.9(8) . . ?
C01G Re2B C53B 91.9(11) . . ?
C01G Re2B C54B 89.7(11) . . ?
C01G Re2B C56B 171.7(11) . . ?
C52B Re2B Re1B 86.7(7) . . ?
C52B Re2B C01G 90.2(11) . . ?
C52B Re2B C53B 95.0(11) . . ?
C52B Re2B C54B 167.5(10) . . ?
C52B Re2B C56B 90.5(10) . . ?
C53B Re2B Re1B 177.9(8) . . ?
C53B Re2B C54B 97.4(11) . . ?
C53B Re2B C56B 96.2(11) . . ?
C54B Re2B Re1B 80.9(7) . . ?
C54B Re2B C56B 87.8(10) . . ?
C56B Re2B Re1B 84.9(7) . . ?
C51B N6 C24B 176(8) . 2_776 ?
O7B C01G Re2B 171(2) . . ?
O3B C47B Re1B 171(3) . . ?
O4B C48B Re1B 179(3) . . ?
O1B C49B Re1B 176(3) . . ?
O2B C50B Re1B 177(2) . . ?
N6 C51B Re1B 170(3) . . ?
O8B C52B Re2B 177(2) . . ?
O6B C53B Re2B 177(3) . . ?
O5B C54B Re2B 173(2) . . ?
O9B C56B Re2B 173(2) . . ?
C1B N21B H21B 127.2 . . ?
C1B N21B C4B 106(2) . . ?
C4B N21B H21B 127.2 . . ?
C6B N22B C9B 108(2) . . ?
C11B N23B H23C 123.5 . . ?
C11B N23B C14B 113(2) . . ?
C14B N23B H23C 123.5 . . ?
C19B N24B C16B 105(2) . . ?
N21B C1B C2B 109(2) . . ?
N21B C1B C20B 125(2) . . ?
C2B C1B C20B 126(2) . . ?
C1B C2B H2B 127.1 . . ?
C3B C2B C1B 106(2) . . ?
C3B C2B H2B 127.1 . . ?
C2B C3B H3B 125.3 . . ?
C4B C3B C2B 109(2) . . ?
C4B C3B H3B 125.3 . . ?
C3B C4B N21B 110(3) . . ?
C3B C4B C5B 127(3) . . ?
C5B C4B N21B 123(3) . . ?
C4B C5B C6B 127(2) . . ?
C4B C5B C21B 114(2) . . ?
C6B C5B C21B 119(2) . . ?
N22B C6B C5B 126(2) . . ?
N22B C6B C7B 110(2) . . ?
C5B C6B C7B 124(2) . . ?
C6B C7B H7B 126.7 . . ?
C8B C7B C6B 107(2) . . ?
C8B C7B H7B 126.7 . . ?
C7B C8B H8B 126.6 . . ?
C7B C8B C9B 107(2) . . ?
C9B C8B H8B 126.6 . . ?
N22B C9B C8B 109(2) . . ?
N22B C9B C10B 127(2) . . ?
C10B C9B C8B 124(2) . . ?
C9B C10B C27B 117(2) . . ?
C11B C10B C9B 125(2) . . ?
C11B C10B C27B 118(2) . . ?
N23B C11B C10B 129(2) . . ?
N23B C11B C12B 105(2) . . ?
C10B C11B C12B 126(3) . . ?
C11B C12B H12B 125.2 . . ?
C13B C12B C11B 110(3) . . ?
C13B C12B H12B 125.2 . . ?
C12B C13B H13B 126.7 . . ?
C12B C13B C14B 107(2) . . ?
C14B C13B H13B 126.7 . . ?
N23B C14B C13B 105(2) . . ?
C15B C14B N23B 132(3) . . ?
C15B C14B C13B 123(3) . . ?
C14B C15B C16B 123(2) . . ?
C14B C15B C33B 122(3) . . ?
C16B C15B C33B 115(2) . . ?
N24B C16B C15B 125(2) . . ?
N24B C16B C17B 110(2) . . ?
C15B C16B C17B 125(2) . . ?
C16B C17B H17B 126.7 . . ?
C18B C17B C16B 107(2) . . ?
C18B C17B H17B 126.7 . . ?
C17B C18B H18B 126.3 . . ?
C17B C18B C19B 107(2) . . ?
C19B C18B H18B 126.3 . . ?
N24B C19B C18B 111(2) . . ?
N24B C19B C20B 127(2) . . ?
C20B C19B C18B 122(2) . . ?
C1B C20B C19B 124(2) . . ?
C1B C20B C39B 118(2) . . ?
C19B C20B C39B 118(2) . . ?
C23B C22B H22B 120.0 . . ?
C23B C22B C21B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C22B C23B H23D 120.0 . . ?
C24B C23B C22B 120.0 . . ?
C24B C23B H23D 120.0 . . ?
C23B C24B N6 116.8(14) . 2_776 ?
C23B C24B C25B 120.0 . . ?
C25B C24B N6 122.9(14) . 2_776 ?
C24B C25B H25B 120.0 . . ?
C26B C25B C24B 120.0 . . ?
C26B C25B H25B 120.0 . . ?
C25B C26B H26B 120.0 . . ?
C25B C26B C21B 120.0 . . ?
C21B C26B H26B 120.0 . . ?
C22B C21B C5B 118.9(15) . . ?
C26B C21B C5B 121.0(15) . . ?
C26B C21B C22B 120.0 . . ?
C28B C27B C10B 120(2) . . ?
C32B C27B C10B 122(2) . . ?
C32B C27B C28B 118(2) . . ?
C27B C28B H28B 117.8 . . ?
C29B C28B C27B 124(2) . . ?
C29B C28B H28B 117.8 . . ?
C28B C29B H29B 121.1 . . ?
C28B C29B C30B 118(3) . . ?
C30B C29B H29B 121.1 . . ?
C29B C30B H30B 120.4 . . ?
C29B C30B C31B 119(3) . . ?
C31B C30B H30B 120.4 . . ?
C30B C31B H31B 119.5 . . ?
C32B C31B C30B 121(3) . . ?
C32B C31B H31B 119.5 . . ?
C27B C32B H32B 120.1 . . ?
C31B C32B C27B 120(2) . . ?
C31B C32B H32B 120.1 . . ?
C34B C33B C15B 121(3) . . ?
C34B C33B C38B 119(3) . . ?
C38B C33B C15B 120(2) . . ?
C33B C34B H34B 118.8 . . ?
C33B C34B C35B 122(3) . . ?
C35B C34B H34B 118.8 . . ?
C34B C35B H35B 120.6 . . ?
C34B C35B C36B 119(3) . . ?
C36B C35B H35B 120.6 . . ?
C35B C36B H36B 119.9 . . ?
C37B C36B C35B 120(3) . . ?
C37B C36B H36B 119.9 . . ?
C36B C37B H37B 119.0 . . ?
C36B C37B C38B 122(3) . . ?
C38B C37B H37B 119.0 . . ?
C33B C38B H38B 121.3 . . ?
C37B C38B C33B 117(3) . . ?
C37B C38B H38B 121.3 . . ?
C40B C39B C20B 121(2) . . ?
C44B C39B C20B 119(2) . . ?
C44B C39B C40B 120(2) . . ?
C39B C40B H40B 119.2 . . ?
C41B C40B C39B 122(3) . . ?
C41B C40B H40B 119.2 . . ?
C40B C41B H41B 120.7 . . ?
C40B C41B C42B 119(3) . . ?
C42B C41B H41B 120.7 . . ?
C41B C42B H42B 120.7 . . ?
C43B C42B C41B 119(3) . . ?
C43B C42B H42B 120.7 . . ?
C42B C43B H43B 118.7 . . ?
C42B C43B C44B 123(3) . . ?
C44B C43B H43B 118.7 . . ?
C39B C44B C43B 118(2) . . ?
C39B C44B H44B 120.8 . . ?
C43B C44B H44B 120.8 . . ?

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
N21A C1 C2A C3A 0(3) . . . . ?
N21A C1 C20A C19A 3(5) . . . . ?
N21A C1 C20A C39A -174(3) . . . . ?
N21A C4A C5A C6A -4(5) . . . . ?
N21A C4A C5A C21A 170(3) . . . . ?
N22A C6A C7A C8A -1(3) . . . . ?
N22A C9A C10A C11A 0(4) . . . . ?
N22A C9A C10A C27A -179(2) . . . . ?
N23A C11A C12A C13A 0(3) . . . . ?
N23A C14A C15A C16A 7(5) . . . . ?
N23A C14A C15A C33A -174(3) . . . . ?
N24A C16A C17A C18A 1(3) . . . . ?
N24A C19A C20A C1 2(5) . . . . ?
N24A C19A C20A C39A 179(3) . . . . ?
N45A C24A C25A C26A 179(2) . . . . ?
C1 N21A C4A C3A 0(3) . . . . ?
C1 N21A C4A C5A 179(3) . . . . ?
C1 C2A C3A C4A 0(3) . . . . ?
C1 C20A C39A C40A -119(2) . . . . ?
C1 C20A C39A C44A 61(3) . . . . ?
C2A C1 C20A C19A -176(3) . . . . ?
C2A C1 C20A C39A 7(4) . . . . ?
C2A C3A C4A N21A 0(3) . . . . ?
C2A C3A C4A C5A -179(3) . . . . ?
C3A C4A C5A C6A 176(3) . . . . ?
C3A C4A C5A C21A -11(4) . . . . ?
C4A N21A C1 C2A 0(3) . . . . ?
C4A N21A C1 C20A -179(3) . . . . ?
C4A C5A C6A N22A 2(4) . . . . ?
C4A C5A C6A C7A -178(3) . . . . ?
C4A C5A C21A C22A -55(4) . . . . ?
C4A C5A C21A C26A 116(3) . . . . ?
C5A C6A C7A C8A 180(2) . . . . ?
C5A C21A C22A C23A 177(3) . . . . ?
C5A C21A C26A C25A -177(2) . . . . ?
C6A N22A C9A C8A -2(3) . . . . ?
C6A N22A C9A C10A 179(2) . . . . ?
C6A C5A C21A C22A 120(3) . . . . ?
C6A C5A C21A C26A -70(3) . . . . ?
C6A C7A C8A C9A -1(3) . . . . ?
C7A C8A C9A N22A 2(3) . . . . ?
C7A C8A C9A C10A -179(2) . . . . ?
C8A C9A C10A C11A -179(2) . . . . ?
C8A C9A C10A C27A 2(4) . . . . ?
C9A N22A C6A C5A -179(2) . . . . ?
C9A N22A C6A C7A 2(3) . . . . ?
C9A C10A C11A N23A -5(4) . . . . ?
C9A C10A C11A C12A 176(3) . . . . ?
C9A C10A C27A C28A -63(3) . . . . ?
C9A C10A C27A C32A 117(3) . . . . ?
C10A C11A C12A C13A 179(2) . . . . ?
C10A C27A C28A C29A 177(2) . . . . ?
C10A C27A C32A C31A -176(2) . . . . ?
C11A N23A C14A C13A 6(3) . . . . ?
C11A N23A C14A C15A -180(3) . . . . ?
C11A C10A C27A C28A 118(2) . . . . ?
C11A C10A C27A C32A -62(3) . . . . ?
C11A C12A C13A C14A 4(3) . . . . ?
C12A C13A C14A N23A -6(3) . . . . ?
C12A C13A C14A C15A 179(3) . . . . ?
C13A C14A C15A C16A -180(2) . . . . ?
C13A C14A C15A C33A -1(4) . . . . ?
C14A N23A C11A C10A 178(2) . . . . ?
C14A N23A C11A C12A -4(3) . . . . ?
C14A C15A C16A N24A -3(4) . . . . ?
C14A C15A C16A C17A 177(3) . . . . ?
C14A C15A C33A C34A 65(4) . . . . ?
C14A C15A C33A C38A -119(3) . . . . ?
C15A C16A C17A C18A -179(2) . . . . ?
C15A C33A C34A C35A -179(3) . . . . ?
C15A C33A C38A C37A 179(3) . . . . ?
C16A N24A C19A C18A -1(3) . . . . ?
C16A N24A C19A C20A -180(3) . . . . ?
C16A C15A C33A C34A -116(3) . . . . ?
C16A C15A C33A C38A 60(3) . . . . ?
C16A C17A C18A C19A -2(3) . . . . ?
C17A C18A C19A N24A 1(3) . . . . ?
C17A C18A C19A C20A -180(3) . . . . ?
C18A C19A C20A C1 -177(3) . . . . ?
C18A C19A C20A C39A 0(4) . . . . ?
C19A N24A C16A C15A 180(2) . . . . ?
C19A N24A C16A C17A 0(3) . . . . ?
C19A C20A C39A C40A 64(3) . . . . ?
C19A C20A C39A C44A -116(2) . . . . ?
C20A C1 C2A C3A 179(3) . . . . ?
C20A C39A C40A C41A 180.0(19) . . . . ?
C20A C39A C44A C43A 180.0(19) . . . . ?
C21A C5A C6A N22A -172(2) . . . . ?
C21A C5A C6A C7A 8(4) . . . . ?
C21A C22A C23A C24A -6(4) . . . . ?
C22A C21A C26A C25A -5(4) . . . . ?
C22A C23A C24A N45A -178(2) . . . . ?
C22A C23A C24A C25A 3(4) . . . . ?
C23A C24A C25A C26A -1(4) . . . . ?
C24A C25A C26A C21A 3(4) . . . . ?
C26A C21A C22A C23A 7(4) . . . . ?
C27A C10A C11A N23A 174(2) . . . . ?
C27A C10A C11A C12A -4(4) . . . . ?
C27A C28A C29A C30A 3(4) . . . . ?
C28A C27A C32A C31A 4(4) . . . . ?
C28A C29A C30A C31A -3(4) . . . . ?
C29A C30A C31A C32A 3(4) . . . . ?
C30A C31A C32A C27A -4(4) . . . . ?
C32A C27A C28A C29A -3(4) . . . . ?
C33A C15A C16A N24A 178(2) . . . . ?
C33A C15A C16A C17A -2(4) . . . . ?
C33A C34A C35A C36A -4(5) . . . . ?
C34A C33A C38A C37A -5(4) . . . . ?
C34A C35A C36A C37A 4(5) . . . . ?
C35A C36A C37A C38A -4(5) . . . . ?
C36A C37A C38A C33A 5(4) . . . . ?
C38A C33A C34A C35A 5(4) . . . . ?
C39A C40A C41A C42A 0.0 . . . . ?
C40A C39A C44A C43A 0.0 . . . . ?
C40A C41A C42A C43A 0.0 . . . . ?
C41A C42A C43A C44A 0.0 . . . . ?
C42A C43A C44A C39A 0.0 . . . . ?
C44A C39A C40A C41A 0.0 . . . . ?
N6 C24B C25B C26B -174(2) 2_776 . . . ?
N21B C1B C2B C3B -2(3) . . . . ?
N21B C1B C20B C19B -2(4) . . . . ?
N21B C1B C20B C39B 177(2) . . . . ?
N21B C4B C5B C6B 1(4) . . . . ?
N21B C4B C5B C21B -178(2) . . . . ?
N22B C6B C7B C8B -2(3) . . . . ?
N22B C9B C10B C11B 1(4) . . . . ?
N22B C9B C10B C27B 175(2) . . . . ?
N23B C11B C12B C13B 0(3) . . . . ?
N23B C14B C15B C16B -4(5) . . . . ?
N23B C14B C15B C33B 177(3) . . . . ?
N24B C16B C17B C18B -2(3) . . . . ?
N24B C19B C20B C1B -2(5) . . . . ?
N24B C19B C20B C39B 180(3) . . . . ?
C1B N21B C4B C3B -2(3) . . . . ?
C1B N21B C4B C5B -178(3) . . . . ?
C1B C2B C3B C4B 0(3) . . . . ?
C1B C20B C39B C40B 118(3) . . . . ?
C1B C20B C39B C44B -62(3) . . . . ?
C2B C1B C20B C19B 176(3) . . . . ?
C2B C1B C20B C39B -5(4) . . . . ?
C2B C3B C4B N21B 1(3) . . . . ?
C2B C3B C4B C5B 177(3) . . . . ?
C3B C4B C5B C6B -174(3) . . . . ?
C3B C4B C5B C21B 7(4) . . . . ?
C4B N21B C1B C2B 3(3) . . . . ?
C4B N21B C1B C20B -179(2) . . . . ?
C4B C5B C6B N22B 0(5) . . . . ?
C4B C5B C6B C7B 178(3) . . . . ?
C4B C5B C21B C22B 63(3) . . . . ?
C4B C5B C21B C26B -120(2) . . . . ?
C5B C6B C7B C8B 179(2) . . . . ?
C6B N22B C9B C8B -2(3) . . . . ?
C6B N22B C9B C10B 179(2) . . . . ?
C6B C5B C21B C22B -116(2) . . . . ?
C6B C5B C21B C26B 61(3) . . . . ?
C6B C7B C8B C9B 1(3) . . . . ?
C7B C8B C9B N22B 1(3) . . . . ?
C7B C8B C9B C10B 179(2) . . . . ?
C8B C9B C10B C11B -177(2) . . . . ?
C8B C9B C10B C27B -3(4) . . . . ?
C9B N22B C6B C5B -179(2) . . . . ?
C9B N22B C6B C7B 3(3) . . . . ?
C9B C10B C11B N23B -1(4) . . . . ?
C9B C10B C11B C12B -175(3) . . . . ?
C9B C10B C27B C28B 62(3) . . . . ?
C9B C10B C27B C32B -119(3) . . . . ?
C10B C11B C12B C13B 175(2) . . . . ?
C10B C27B C28B C29B 178(2) . . . . ?
C10B C27B C32B C31B -180(2) . . . . ?
C11B N23B C14B C13B 2(3) . . . . ?
C11B N23B C14B C15B 180(3) . . . . ?
C11B C10B C27B C28B -124(3) . . . . ?
C11B C10B C27B C32B 56(3) . . . . ?
C11B C12B C13B C14B 1(3) . . . . ?
C12B C13B C14B N23B -2(3) . . . . ?
C12B C13B C14B C15B -180(3) . . . . ?
C13B C14B C15B C16B 173(3) . . . . ?
C13B C14B C15B C33B -5(4) . . . . ?
C14B N23B C11B C10B -176(3) . . . . ?
C14B N23B C11B C12B -2(3) . . . . ?
C14B C15B C16B N24B 5(4) . . . . ?
C14B C15B C16B C17B -178(3) . . . . ?
C14B C15B C33B C34B -62(4) . . . . ?
C14B C15B C33B C38B 116(3) . . . . ?
C15B C16B C17B C18B -179(3) . . . . ?
C15B C33B C34B C35B 176(3) . . . . ?
C15B C33B C38B C37B -179(3) . . . . ?
C16B N24B C19B C18B -1(3) . . . . ?
C16B N24B C19B C20B 178(3) . . . . ?
C16B C15B C33B C34B 119(3) . . . . ?
C16B C15B C33B C38B -62(4) . . . . ?
C16B C17B C18B C19B 2(3) . . . . ?
C17B C18B C19B N24B -1(3) . . . . ?
C17B C18B C19B C20B -179(3) . . . . ?
C18B C19B C20B C1B 177(3) . . . . ?
C18B C19B C20B C39B -2(4) . . . . ?
C19B N24B C16B C15B 179(3) . . . . ?
C19B N24B C16B C17B 2(3) . . . . ?
C19B C20B C39B C40B -63(4) . . . . ?
C19B C20B C39B C44B 117(3) . . . . ?
C20B C1B C2B C3B 180(3) . . . . ?
C20B C39B C40B C41B 176(3) . . . . ?
C20B C39B C44B C43B -179(3) . . . . ?
C22B C23B C24B N6 174.5(19) . . . 2_776 ?
C22B C23B C24B C25B 0.0 . . . . ?
C23B C22B C21B C5B 176(2) . . . . ?
C23B C22B C21B C26B 0.0 . . . . ?
C23B C24B C25B C26B 0.0 . . . . ?
C24B C25B C26B C21B 0.0 . . . . ?
C25B C26B C21B C5B -176(2) . . . . ?
C25B C26B C21B C22B 0.0 . . . . ?
C21B C5B C6B N22B 179(2) . . . . ?
C21B C5B C6B C7B -3(4) . . . . ?
C21B C22B C23B C24B 0.0 . . . . ?
C27B C10B C11B N23B -175(2) . . . . ?
C27B C10B C11B C12B 11(4) . . . . ?
C27B C28B C29B C30B 3(4) . . . . ?
C28B C27B C32B C31B 0(4) . . . . ?
C28B C29B C30B C31B -3(5) . . . . ?
C29B C30B C31B C32B 1(5) . . . . ?
C30B C31B C32B C27B 0(4) . . . . ?
C32B C27B C28B C29B -1(4) . . . . ?
C33B C15B C16B N24B -177(2) . . . . ?
C33B C15B C16B C17B 0(4) . . . . ?
C33B C34B C35B C36B 3(4) . . . . ?
C34B C33B C38B C37B 0(4) . . . . ?
C34B C35B C36B C37B -2(5) . . . . ?
C35B C36B C37B C38B -1(5) . . . . ?
C36B C37B C38B C33B 2(5) . . . . ?
C38B C33B C34B C35B -2(4) . . . . ?
C39B C40B C41B C42B 4(4) . . . . ?
C40B C39B C44B C43B 2(4) . . . . ?
C40B C41B C42B C43B -2(4) . . . . ?
C41B C42B C43B C44B -1(5) . . . . ?
C42B C43B C44B C39B 1(5) . . . . ?
C44B C39B C40B C41B -4(4) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0
2 1

# start Validation Reply Form
_vrf_DIFMN02_a                   
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PROBLEM: The minimum difference density is < -0.1*ZMAX*1.00
RESPONSE: The best available crystal was small, twinned and of low reflective power.
;
_vrf_PLAT082_a                   
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PROBLEM: High R1 Value ..................................       0.16 Report
RESPONSE: The best available crystal was small, twinned and of low reflective power.
;
_vrf_PLAT084_a                   
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.42 Report
RESPONSE: The best available crystal was small, twinned and of low reflective power.
;
_vrf_PLAT097_a                   
;
PROBLEM: Large Reported Max.  (Positive) Residual Density      11.99 eA-3  
RESPONSE: The best available crystal was small, twinned and of low reflective power.
;
_vrf_PLAT098_a                   
;
PROBLEM: Large Reported Min.  (Negative) Residual Density     -12.28 eA-3  
RESPONSE: The best available crystal was small, twinned and of low reflective power.
;
_vrf_PLAT201_a                   
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          4 Report
RESPONSE: The best available crystal was small, twinned and of low reflective power.
;
_vrf_PLAT213_a                   
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PROBLEM: Atom C02Z            has ADP max/min Ratio .....        6.0 oblate
RESPONSE: The best available crystal was small, twinned and of low reflective power.
;
_vrf_PLAT214_a                   
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PROBLEM: Atom C026      (Anion/Solvent) ADP max/min Ratio        6.9 oblate
RESPONSE: The best available crystal was small, twinned and of low reflective power.
;
_vrf_PLAT342_a                   
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PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03573 Ang.  
RESPONSE: The best available crystal was small, twinned and of low reflective power.
;
_vrf_PLAT780_a                   
;
PROBLEM: Coordinates do not Form a Properly Connected Set     Please Do !  
RESPONSE: The best available crystal was small, twinned and of low reflective power.
;
_vrf_PLAT925_a                   
;
PROBLEM: The Reported and Calculated Rho(max) Differ by .       3.91 eA-3  
RESPONSE: The best available crystal was small, twinned and of low reflective power.
;
_vrf_PLAT971_a                   
;
PROBLEM: Check Calcd Resid. Dens.  0.78Ang From Re02           15.90 eA-3  
RESPONSE: The best available crystal was small, twinned and of low reflective power.
;
_vrf_PLAT972_a                   
;
PROBLEM: Check Calcd Resid. Dens.  1.45Ang From C01Y          -14.27 eA-3  
RESPONSE: The best available crystal was small, twinned and of low reflective power.
;
