# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Re2-bpb_100K
_database_code_depnum_ccdc_archive 'CCDC 2329318'
loop_
_audit_author_name
_audit_author_address
'Michal Liberka'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2024-09-13 deposited with the CCDC.	2024-10-02 downloaded from the CCDC.
;

_audit_creation_date             2022-03-06T16:21:01-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C24 H12 N12 Re2, 4(C24 H20 P), 6(C H4 O)'
_chemical_formula_sum            'C126 H116 N12 O6 P4 Re2'
_chemical_formula_weight         2390.61

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2206(6)
_cell_length_b                   12.0308(7)
_cell_length_c                   23.5819(13)
_cell_angle_alpha                104.141(2)
_cell_angle_beta                 95.126(2)
_cell_angle_gamma                100.697(2)
_cell_volume                     2735.2(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    45825
_cell_measurement_theta_min      2.639
_cell_measurement_theta_max      25.681
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.3
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1214

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5001
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0976
_diffrn_reflns_av_unetI/netI     0.052
_diffrn_reflns_number            45825
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.639
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             10412
_reflns_number_gt                9955
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'APEX4 (Bruker, 2021)'
_computing_cell_refinement       'SAINT (Bruker, 2021)'
_computing_data_reduction        'SAINT (Bruker, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 2021.1.0 (Macrae, 2020)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0208P)²+3.0709P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10412
_refine_ls_number_parameters     682
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.029
_refine_ls_R_factor_gt           0.0272
_refine_ls_wR_factor_ref         0.069
_refine_ls_wR_factor_gt          0.0682
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.783
_refine_diff_density_min         -1.363
_refine_diff_density_rms         0.096

# start Validation Reply Form 
_vrf_PLAT910_Re2-bpb_100K        
;
RESPONSE: Missing reflections below Theta(Min) correspond to hkl values for
reflections that the intensity is strongly affected by the X-ray beam.
;
# end Validation Reply Form

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.231 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.57223(2) 0.79594(2) 0.24896(2) 0.01249(5) Uani 1 1 d . . . . .
P1 P 0.09637(7) 0.23704(7) 0.11432(3) 0.01354(15) Uani 1 1 d . . . . .
P2 P 0.21026(7) 0.38051(7) 0.41941(3) 0.01373(15) Uani 1 1 d . . . . .
N6 N 0.7100(2) 0.7041(2) 0.17682(10) 0.0134(5) Uani 1 1 d . . . . .
C2 C 0.5637(3) 0.6306(3) 0.26585(11) 0.0157(6) Uani 1 1 d . . . . .
O2S O 1.1037(2) 0.9944(2) 0.40639(10) 0.0304(5) Uani 1 1 d . . . . .
H2S H 1.027803 0.958099 0.390776 0.046 Uiso 1 1 calc R U . . .
O1S O 0.4736(2) 0.3105(2) 0.20155(12) 0.0419(7) Uani 1 1 d . . . . .
H1S H 0.506866 0.374171 0.225108 0.063 Uiso 1 1 calc R U . . .
N2 N 0.5640(3) 0.5392(2) 0.27282(11) 0.0217(6) Uani 1 1 d . . . . .
C3 C 0.4284(3) 0.7199(3) 0.17298(13) 0.0163(6) Uani 1 1 d . . . . .
N3 N 0.3611(3) 0.6792(3) 0.12767(12) 0.0266(6) Uani 1 1 d . . . . .
C6 C 0.6660(3) 0.5928(3) 0.14406(12) 0.0139(6) Uani 1 1 d . . . . .
H6 H 0.586085 0.549893 0.150706 0.017 Uiso 1 1 calc R U . . .
C5 C 0.7628(3) 0.8514(3) 0.30053(12) 0.0184(6) Uani 1 1 d . . . . .
N5 N 0.8699(3) 0.8810(3) 0.32691(11) 0.0258(6) Uani 1 1 d . . . . .
O3S O 1.1483(2) 0.9737(2) 0.52113(11) 0.0357(6) Uani 1 1 d . . . . .
H3S H 1.128109 0.980716 0.487925 0.054 Uiso 1 1 calc R U . . .
C4 C 0.6233(3) 0.9332(3) 0.20842(12) 0.0169(6) Uani 1 1 d . . . . .
C10 C 0.8271(3) 0.7638(3) 0.16764(12) 0.0148(6) Uani 1 1 d . . . . .
H10 H 0.859536 0.840568 0.190522 0.018 Uiso 1 1 calc R U . . .
C7 C 0.7339(3) 0.5393(3) 0.10102(11) 0.0131(5) Uani 1 1 d . . . . .
H7 H 0.699216 0.462302 0.078846 0.016 Uiso 1 1 calc R U . . .
C9 C 0.9019(3) 0.7160(3) 0.12552(12) 0.0151(6) Uani 1 1 d . . . . .
H9 H 0.982684 0.760272 0.120457 0.018 Uiso 1 1 calc R U . . .
N4 N 0.6537(3) 1.0024(3) 0.18305(12) 0.0254(6) Uani 1 1 d . . . . .
C101 C 0.2149(3) 0.2641(3) 0.06458(12) 0.0152(6) Uani 1 1 d . . . . .
C8 C 0.8552(3) 0.6018(3) 0.09102(11) 0.0133(6) Uani 1 1 d . . . . .
C102 C 0.3070(3) 0.3707(3) 0.07681(12) 0.0168(6) Uani 1 1 d . . . . .
H102 H 0.307394 0.429776 0.110732 0.02 Uiso 1 1 calc R U . . .
C201 C 0.2766(3) 0.5306(3) 0.42214(12) 0.0160(6) Uani 1 1 d . . . . .
C103 C 0.3983(3) 0.3882(3) 0.03787(13) 0.0185(6) Uani 1 1 d . . . . .
H103 H 0.460606 0.459001 0.046231 0.022 Uiso 1 1 calc R U . . .
C205 C 0.4418(3) 0.6789(3) 0.40003(13) 0.0205(6) Uani 1 1 d . . . . .
H205 H 0.519682 0.700084 0.384072 0.025 Uiso 1 1 calc R U . . .
C106 C 0.2136(3) 0.1771(3) 0.01268(13) 0.0205(6) Uani 1 1 d . . . . .
H106 H 0.151672 0.106009 0.004196 0.025 Uiso 1 1 calc R U . . .
C217 C -0.1239(3) 0.1653(3) 0.31570(13) 0.0209(6) Uani 1 1 d . . . . .
H217 H -0.164286 0.085916 0.305906 0.025 Uiso 1 1 calc R U . . .
C107 C -0.0689(3) 0.1851(3) 0.07198(12) 0.0147(6) Uani 1 1 d . . . . .
C104 C 0.3978(3) 0.3019(3) -0.01301(13) 0.0193(6) Uani 1 1 d . . . . .
H104 H 0.46 0.314505 -0.038486 0.023 Uiso 1 1 calc R U . . .
C124 C 0.2086(3) 0.4243(3) 0.21104(12) 0.0206(6) Uani 1 1 d . . . . .
H124 H 0.282309 0.389364 0.212136 0.025 Uiso 1 1 calc R U . . .
C214 C -0.0050(3) 0.4035(3) 0.34531(12) 0.0181(6) Uani 1 1 d . . . . .
H214 H 0.034377 0.483083 0.355147 0.022 Uiso 1 1 calc R U . . .
C206 C 0.3925(3) 0.5621(3) 0.39744(12) 0.0168(6) Uani 1 1 d . . . . .
H206 H 0.436445 0.504825 0.379296 0.02 Uiso 1 1 calc R U . . .
C119 C 0.0941(3) 0.3697(3) 0.16923(12) 0.0160(6) Uani 1 1 d . . . . .
C204 C 0.3758(3) 0.7634(3) 0.42619(14) 0.0231(7) Uani 1 1 d . . . . .
H204 H 0.409012 0.841564 0.427553 0.028 Uiso 1 1 calc R U . . .
C108 C -0.0965(3) 0.2222(3) 0.02110(12) 0.0188(6) Uani 1 1 d . . . . .
H108 H -0.02756 0.265923 0.007321 0.023 Uiso 1 1 calc R U . . .
C13 C 1.1393(3) 0.5229(3) 0.00999(12) 0.0139(6) Uani 1 1 d . . . . .
H13 H 1.232762 0.539053 0.016544 0.017 Uiso 1 1 calc R U . . .
C113 C 0.1409(3) 0.1305(3) 0.15020(12) 0.0173(6) Uani 1 1 d . . . . .
C12 C 1.0694(3) 0.5693(3) 0.05422(12) 0.0135(5) Uani 1 1 d . . . . .
H12 H 1.115994 0.614917 0.090629 0.016 Uiso 1 1 calc R U . . .
C213 C 0.0558(3) 0.3273(3) 0.36944(12) 0.0147(6) Uani 1 1 d . . . . .
C117 C 0.1048(3) 0.0247(3) 0.22387(13) 0.0225(7) Uani 1 1 d . . . . .
H117 H 0.05986 0.009485 0.254647 0.027 Uiso 1 1 calc R U . . .
C202 C 0.2106(3) 0.6173(3) 0.44882(13) 0.0215(6) Uani 1 1 d . . . . .
H202 H 0.133437 0.596905 0.465388 0.026 Uiso 1 1 calc R U . . .
C118 C 0.0744(3) 0.1092(3) 0.19715(13) 0.0200(6) Uani 1 1 d . . . . .
H118 H 0.010306 0.151322 0.210286 0.024 Uiso 1 1 calc R U . . .
C209 C 0.2628(3) 0.4487(3) 0.59786(13) 0.0216(7) Uani 1 1 d . . . . .
H209 H 0.316118 0.505923 0.629511 0.026 Uiso 1 1 calc R U . . .
C112 C -0.1735(3) 0.1213(3) 0.09300(12) 0.0162(6) Uani 1 1 d . . . . .
H112 H -0.156185 0.09659 0.126788 0.019 Uiso 1 1 calc R U . . .
C210 C 0.1779(3) 0.3535(3) 0.60793(13) 0.0218(7) Uani 1 1 d . . . . .
H210 H 0.174939 0.346577 0.64625 0.026 Uiso 1 1 calc R U . . .
C115 C 0.2693(3) -0.0144(3) 0.15944(14) 0.0239(7) Uani 1 1 d . . . . .
H115 H 0.335458 -0.054976 0.147447 0.029 Uiso 1 1 calc R U . . .
C219 C 0.3285(3) 0.2926(3) 0.39374(12) 0.0164(6) Uani 1 1 d . . . . .
C116 C 0.2014(3) -0.0371(3) 0.20522(13) 0.0234(7) Uani 1 1 d . . . . .
H116 H 0.220873 -0.09381 0.223304 0.028 Uiso 1 1 calc R U . . .
C216 C -0.1835(3) 0.2414(3) 0.29183(13) 0.0203(6) Uani 1 1 d . . . . .
H216 H -0.263485 0.212727 0.265863 0.024 Uiso 1 1 calc R U . . .
C207 C 0.1880(3) 0.3732(3) 0.49346(12) 0.0155(6) Uani 1 1 d . . . . .
C208 C 0.2686(3) 0.4588(3) 0.54085(13) 0.0196(6) Uani 1 1 d . . . . .
H208 H 0.326105 0.522466 0.534169 0.023 Uiso 1 1 calc R U . . .
C212 C 0.1014(3) 0.2783(3) 0.50341(13) 0.0189(6) Uani 1 1 d . . . . .
H212 H 0.046608 0.221758 0.471917 0.023 Uiso 1 1 calc R U . . .
C111 C -0.3034(3) 0.0950(3) 0.06318(13) 0.0189(6) Uani 1 1 d . . . . .
H111 H -0.373259 0.053406 0.07739 0.023 Uiso 1 1 calc R U . . .
C114 C 0.2389(3) 0.0684(3) 0.13157(13) 0.0198(6) Uani 1 1 d . . . . .
H114 H 0.283621 0.082522 0.100538 0.024 Uiso 1 1 calc R U . . .
C222 C 0.5118(3) 0.1600(3) 0.35268(15) 0.0270(7) Uani 1 1 d . . . . .
H222 H 0.572576 0.114553 0.338974 0.032 Uiso 1 1 calc R U . . .
C215 C -0.1246(3) 0.3596(3) 0.30647(13) 0.0202(6) Uani 1 1 d . . . . .
H215 H -0.165156 0.41014 0.290296 0.024 Uiso 1 1 calc R U . . .
C223 C 0.4311(3) 0.1960(3) 0.31328(14) 0.0259(7) Uani 1 1 d . . . . .
H223 H 0.438636 0.175631 0.273236 0.031 Uiso 1 1 calc R U . . .
C120 C -0.0172(3) 0.4214(3) 0.16899(12) 0.0179(6) Uani 1 1 d . . . . .
H120 H -0.093146 0.385607 0.141152 0.021 Uiso 1 1 calc R U . . .
C11 C 0.9291(3) 0.5479(2) 0.04452(12) 0.0125(5) Uani 1 1 d . . . . .
C105 C 0.3041(3) 0.1963(3) -0.02609(13) 0.0206(6) Uani 1 1 d . . . . .
H105 H 0.3021 0.138627 -0.06077 0.025 Uiso 1 1 calc R U . . .
C224 C 0.3393(3) 0.2621(3) 0.33356(13) 0.0210(6) Uani 1 1 d . . . . .
H224 H 0.285013 0.286226 0.3072 0.025 Uiso 1 1 calc R U . . .
C109 C -0.2267(3) 0.1938(3) -0.00873(13) 0.0209(6) Uani 1 1 d . . . . .
H109 H -0.244856 0.217202 -0.042848 0.025 Uiso 1 1 calc R U . . .
C121 C -0.0146(3) 0.5260(3) 0.21023(13) 0.0225(7) Uani 1 1 d . . . . .
H121 H -0.089928 0.559088 0.210964 0.027 Uiso 1 1 calc R U . . .
C218 C -0.0040(3) 0.2074(3) 0.35415(13) 0.0188(6) Uani 1 1 d . . . . .
H218 H 0.036508 0.156114 0.369732 0.023 Uiso 1 1 calc R U . . .
C122 C 0.1002(3) 0.5816(3) 0.25050(13) 0.0248(7) Uani 1 1 d . . . . .
H122 H 0.102609 0.653069 0.277374 0.03 Uiso 1 1 calc R U . . .
C211 C 0.0974(3) 0.2685(3) 0.56087(13) 0.0217(6) Uani 1 1 d . . . . .
H211 H 0.04045 0.20473 0.567739 0.026 Uiso 1 1 calc R U . . .
C203 C 0.2597(3) 0.7331(3) 0.45061(15) 0.0248(7) Uani 1 1 d . . . . .
H203 H 0.215437 0.790709 0.468068 0.03 Uiso 1 1 calc R U . . .
C110 C -0.3297(3) 0.1301(3) 0.01263(13) 0.0196(6) Uani 1 1 d . . . . .
H110 H -0.416926 0.111056 -0.007304 0.023 Uiso 1 1 calc R U . . .
C123 C 0.2107(3) 0.5311(3) 0.25077(13) 0.0252(7) Uani 1 1 d . . . . .
H123 H 0.287428 0.568947 0.277811 0.03 Uiso 1 1 calc R U . . .
C220 C 0.4106(3) 0.2584(3) 0.43334(13) 0.0226(7) Uani 1 1 d . . . . .
H220 H 0.404633 0.280048 0.473518 0.027 Uiso 1 1 calc R U . . .
C221 C 0.5018(3) 0.1917(3) 0.41243(16) 0.0305(8) Uani 1 1 d . . . . .
H221 H 0.556739 0.167971 0.438745 0.037 Uiso 1 1 calc R U . . .
C3S C 1.2827(3) 1.0369(3) 0.54378(17) 0.0351(9) Uani 1 1 d . . . . .
H3S1 H 1.285673 1.119616 0.552727 0.053 Uiso 1 1 calc R U . . .
H3S2 H 1.34063 1.016617 0.514799 0.053 Uiso 1 1 calc R U . . .
H3S3 H 1.312272 1.016868 0.579068 0.053 Uiso 1 1 calc R U . . .
C1S C 0.5687(3) 0.2755(3) 0.16509(15) 0.0290(7) Uani 1 1 d . . . . .
H1S1 H 0.652844 0.331216 0.177934 0.044 Uiso 1 1 calc R U . . .
H1S2 H 0.537044 0.271807 0.124962 0.044 Uiso 1 1 calc R U . . .
H1S3 H 0.580936 0.199481 0.167535 0.044 Uiso 1 1 calc R U . . .
C2S C 1.1995(4) 0.9574(4) 0.36947(16) 0.0358(8) Uani 1 1 d . . . . .
H2S1 H 1.208025 1.001556 0.340625 0.054 Uiso 1 1 calc R U . . .
H2S2 H 1.169842 0.875406 0.349781 0.054 Uiso 1 1 calc R U . . .
H2S3 H 1.285133 0.970537 0.39319 0.054 Uiso 1 1 calc R U . . .
N1 N 0.4790(3) 0.8518(2) 0.29782(11) 0.0240(6) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 N1 1.656(3) . ?
Re1 C5 2.101(3) . ?
Re1 C3 2.107(3) . ?
Re1 C2 2.110(3) . ?
Re1 C4 2.111(3) . ?
Re1 N6 2.487(2) . ?
P1 C119 1.799(3) . ?
P1 C107 1.801(3) . ?
P1 C113 1.801(3) . ?
P1 C101 1.801(3) . ?
P2 C201 1.791(3) . ?
P2 C213 1.793(3) . ?
P2 C219 1.799(3) . ?
P2 C207 1.802(3) . ?
N6 C10 1.341(4) . ?
N6 C6 1.341(4) . ?
C2 N2 1.152(4) . ?
O2S C2S 1.428(4) . ?
O2S H2S 0.82 . ?
O1S C1S 1.410(4) . ?
O1S H1S 0.82 . ?
C3 N3 1.159(4) . ?
C6 C7 1.378(4) . ?
C6 H6 0.93 . ?
C5 N5 1.156(4) . ?
O3S C3S 1.426(4) . ?
O3S H3S 0.82 . ?
C4 N4 1.153(4) . ?
C10 C9 1.386(4) . ?
C10 H10 0.93 . ?
C7 C8 1.397(4) . ?
C7 H7 0.93 . ?
C9 C8 1.386(4) . ?
C9 H9 0.93 . ?
C101 C102 1.391(4) . ?
C101 C106 1.400(4) . ?
C8 C11 1.475(4) . ?
C102 C103 1.390(4) . ?
C102 H102 0.93 . ?
C201 C206 1.396(4) . ?
C201 C202 1.399(4) . ?
C103 C104 1.380(4) . ?
C103 H103 0.93 . ?
C205 C204 1.376(5) . ?
C205 C206 1.386(4) . ?
C205 H205 0.93 . ?
C106 C105 1.385(4) . ?
C106 H106 0.93 . ?
C217 C216 1.387(5) . ?
C217 C218 1.388(4) . ?
C217 H217 0.93 . ?
C107 C112 1.398(4) . ?
C107 C108 1.402(4) . ?
C104 C105 1.390(4) . ?
C104 H104 0.93 . ?
C124 C123 1.388(5) . ?
C124 C119 1.402(4) . ?
C124 H124 0.93 . ?
C214 C215 1.392(4) . ?
C214 C213 1.397(4) . ?
C214 H214 0.93 . ?
C206 H206 0.93 . ?
C119 C120 1.394(4) . ?
C204 C203 1.391(4) . ?
C204 H204 0.93 . ?
C108 C109 1.389(4) . ?
C108 H108 0.93 . ?
C13 C12 1.380(4) . ?
C13 C11 1.397(4) 2_765 ?
C13 H13 0.93 . ?
C113 C114 1.397(4) . ?
C113 C118 1.401(4) . ?
C12 C11 1.396(4) . ?
C12 H12 0.93 . ?
C213 C218 1.402(4) . ?
C117 C116 1.382(5) . ?
C117 C118 1.386(4) . ?
C117 H117 0.93 . ?
C202 C203 1.379(5) . ?
C202 H202 0.93 . ?
C118 H118 0.93 . ?
C209 C208 1.385(4) . ?
C209 C210 1.386(5) . ?
C209 H209 0.93 . ?
C112 C111 1.387(4) . ?
C112 H112 0.93 . ?
C210 C211 1.387(5) . ?
C210 H210 0.93 . ?
C115 C114 1.385(5) . ?
C115 C116 1.389(5) . ?
C115 H115 0.93 . ?
C219 C220 1.386(4) . ?
C219 C224 1.396(4) . ?
C116 H116 0.93 . ?
C216 C215 1.382(5) . ?
C216 H216 0.93 . ?
C207 C212 1.392(4) . ?
C207 C208 1.395(4) . ?
C208 H208 0.93 . ?
C212 C211 1.392(4) . ?
C212 H212 0.93 . ?
C111 C110 1.379(4) . ?
C111 H111 0.93 . ?
C114 H114 0.93 . ?
C222 C221 1.385(5) . ?
C222 C223 1.387(5) . ?
C222 H222 0.93 . ?
C215 H215 0.93 . ?
C223 C224 1.383(4) . ?
C223 H223 0.93 . ?
C120 C121 1.384(4) . ?
C120 H120 0.93 . ?
C105 H105 0.93 . ?
C224 H224 0.93 . ?
C109 C110 1.390(4) . ?
C109 H109 0.93 . ?
C121 C122 1.387(5) . ?
C121 H121 0.93 . ?
C218 H218 0.93 . ?
C122 C123 1.378(5) . ?
C122 H122 0.93 . ?
C211 H211 0.93 . ?
C203 H203 0.93 . ?
C110 H110 0.93 . ?
C123 H123 0.93 . ?
C220 C221 1.387(4) . ?
C220 H220 0.93 . ?
C221 H221 0.93 . ?
C3S H3S1 0.96 . ?
C3S H3S2 0.96 . ?
C3S H3S3 0.96 . ?
C1S H1S1 0.96 . ?
C1S H1S2 0.96 . ?
C1S H1S3 0.96 . ?
C2S H2S1 0.96 . ?
C2S H2S2 0.96 . ?
C2S H2S3 0.96 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Re1 C5 100.18(12) . . ?
N1 Re1 C3 101.69(12) . . ?
C5 Re1 C3 158.01(11) . . ?
N1 Re1 C2 99.86(12) . . ?
C5 Re1 C2 87.64(11) . . ?
C3 Re1 C2 90.84(11) . . ?
N1 Re1 C4 101.62(12) . . ?
C5 Re1 C4 89.11(11) . . ?
C3 Re1 C4 84.32(11) . . ?
C2 Re1 C4 158.51(11) . . ?
N1 Re1 N6 177.57(11) . . ?
C5 Re1 N6 79.97(10) . . ?
C3 Re1 N6 78.28(9) . . ?
C2 Re1 N6 77.71(9) . . ?
C4 Re1 N6 80.80(9) . . ?
C119 P1 C107 107.46(13) . . ?
C119 P1 C113 109.42(13) . . ?
C107 P1 C113 111.30(14) . . ?
C119 P1 C101 111.23(14) . . ?
C107 P1 C101 108.03(13) . . ?
C113 P1 C101 109.39(14) . . ?
C201 P2 C213 109.70(14) . . ?
C201 P2 C219 109.72(14) . . ?
C213 P2 C219 108.83(13) . . ?
C201 P2 C207 107.80(14) . . ?
C213 P2 C207 112.29(13) . . ?
C219 P2 C207 108.46(14) . . ?
C10 N6 C6 117.7(2) . . ?
C10 N6 Re1 121.98(18) . . ?
C6 N6 Re1 120.29(17) . . ?
N2 C2 Re1 176.1(3) . . ?
C2S O2S H2S 109.5 . . ?
C1S O1S H1S 109.5 . . ?
N3 C3 Re1 172.4(2) . . ?
N6 C6 C7 123.0(3) . . ?
N6 C6 H6 118.5 . . ?
C7 C6 H6 118.5 . . ?
N5 C5 Re1 177.3(3) . . ?
C3S O3S H3S 109.5 . . ?
N4 C4 Re1 175.1(3) . . ?
N6 C10 C9 122.8(3) . . ?
N6 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
C6 C7 C8 119.3(3) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C8 C9 C10 119.4(3) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C102 C101 C106 119.6(3) . . ?
C102 C101 P1 120.9(2) . . ?
C106 C101 P1 119.5(2) . . ?
C9 C8 C7 117.7(2) . . ?
C9 C8 C11 121.5(2) . . ?
C7 C8 C11 120.8(3) . . ?
C103 C102 C101 119.4(3) . . ?
C103 C102 H102 120.3 . . ?
C101 C102 H102 120.3 . . ?
C206 C201 C202 119.6(3) . . ?
C206 C201 P2 120.9(2) . . ?
C202 C201 P2 119.5(2) . . ?
C104 C103 C102 121.0(3) . . ?
C104 C103 H103 119.5 . . ?
C102 C103 H103 119.5 . . ?
C204 C205 C206 120.1(3) . . ?
C204 C205 H205 120 . . ?
C206 C205 H205 120 . . ?
C105 C106 C101 120.4(3) . . ?
C105 C106 H106 119.8 . . ?
C101 C106 H106 119.8 . . ?
C216 C217 C218 120.2(3) . . ?
C216 C217 H217 119.9 . . ?
C218 C217 H217 119.9 . . ?
C112 C107 C108 119.6(3) . . ?
C112 C107 P1 120.9(2) . . ?
C108 C107 P1 119.0(2) . . ?
C103 C104 C105 119.8(3) . . ?
C103 C104 H104 120.1 . . ?
C105 C104 H104 120.1 . . ?
C123 C124 C119 119.3(3) . . ?
C123 C124 H124 120.4 . . ?
C119 C124 H124 120.4 . . ?
C215 C214 C213 119.7(3) . . ?
C215 C214 H214 120.1 . . ?
C213 C214 H214 120.1 . . ?
C205 C206 C201 119.9(3) . . ?
C205 C206 H206 120.1 . . ?
C201 C206 H206 120.1 . . ?
C120 C119 C124 119.9(3) . . ?
C120 C119 P1 120.9(2) . . ?
C124 C119 P1 119.1(2) . . ?
C205 C204 C203 120.6(3) . . ?
C205 C204 H204 119.7 . . ?
C203 C204 H204 119.7 . . ?
C109 C108 C107 120.0(3) . . ?
C109 C108 H108 120 . . ?
C107 C108 H108 120 . . ?
C12 C13 C11 120.6(3) . 2_765 ?
C12 C13 H13 119.7 . . ?
C11 C13 H13 119.7 2_765 . ?
C114 C113 C118 119.8(3) . . ?
C114 C113 P1 121.2(2) . . ?
C118 C113 P1 119.0(2) . . ?
C13 C12 C11 120.3(3) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C214 C213 C218 119.7(3) . . ?
C214 C213 P2 120.9(2) . . ?
C218 C213 P2 119.3(2) . . ?
C116 C117 C118 120.6(3) . . ?
C116 C117 H117 119.7 . . ?
C118 C117 H117 119.7 . . ?
C203 C202 C201 120.1(3) . . ?
C203 C202 H202 119.9 . . ?
C201 C202 H202 119.9 . . ?
C117 C118 C113 119.5(3) . . ?
C117 C118 H118 120.3 . . ?
C113 C118 H118 120.3 . . ?
C208 C209 C210 120.2(3) . . ?
C208 C209 H209 119.9 . . ?
C210 C209 H209 119.9 . . ?
C111 C112 C107 119.7(3) . . ?
C111 C112 H112 120.2 . . ?
C107 C112 H112 120.2 . . ?
C209 C210 C211 120.0(3) . . ?
C209 C210 H210 120 . . ?
C211 C210 H210 120 . . ?
C114 C115 C116 120.3(3) . . ?
C114 C115 H115 119.8 . . ?
C116 C115 H115 119.8 . . ?
C220 C219 C224 120.3(3) . . ?
C220 C219 P2 120.5(2) . . ?
C224 C219 P2 119.1(2) . . ?
C117 C116 C115 120.0(3) . . ?
C117 C116 H116 120 . . ?
C115 C116 H116 120 . . ?
C215 C216 C217 120.3(3) . . ?
C215 C216 H216 119.8 . . ?
C217 C216 H216 119.8 . . ?
C212 C207 C208 120.2(3) . . ?
C212 C207 P2 120.8(2) . . ?
C208 C207 P2 118.8(2) . . ?
C209 C208 C207 119.8(3) . . ?
C209 C208 H208 120.1 . . ?
C207 C208 H208 120.1 . . ?
C207 C212 C211 119.5(3) . . ?
C207 C212 H212 120.3 . . ?
C211 C212 H212 120.3 . . ?
C110 C111 C112 120.5(3) . . ?
C110 C111 H111 119.7 . . ?
C112 C111 H111 119.7 . . ?
C115 C114 C113 119.8(3) . . ?
C115 C114 H114 120.1 . . ?
C113 C114 H114 120.1 . . ?
C221 C222 C223 120.0(3) . . ?
C221 C222 H222 120 . . ?
C223 C222 H222 120 . . ?
C216 C215 C214 120.3(3) . . ?
C216 C215 H215 119.8 . . ?
C214 C215 H215 119.8 . . ?
C224 C223 C222 120.0(3) . . ?
C224 C223 H223 120 . . ?
C222 C223 H223 120 . . ?
C121 C120 C119 119.9(3) . . ?
C121 C120 H120 120.1 . . ?
C119 C120 H120 120.1 . . ?
C12 C11 C13 119.1(2) . 2_765 ?
C12 C11 C8 120.1(2) . . ?
C13 C11 C8 120.8(2) 2_765 . ?
C106 C105 C104 119.8(3) . . ?
C106 C105 H105 120.1 . . ?
C104 C105 H105 120.1 . . ?
C223 C224 C219 119.8(3) . . ?
C223 C224 H224 120.1 . . ?
C219 C224 H224 120.1 . . ?
C108 C109 C110 119.7(3) . . ?
C108 C109 H109 120.1 . . ?
C110 C109 H109 120.1 . . ?
C120 C121 C122 120.2(3) . . ?
C120 C121 H121 119.9 . . ?
C122 C121 H121 119.9 . . ?
C217 C218 C213 119.8(3) . . ?
C217 C218 H218 120.1 . . ?
C213 C218 H218 120.1 . . ?
C123 C122 C121 120.1(3) . . ?
C123 C122 H122 119.9 . . ?
C121 C122 H122 119.9 . . ?
C210 C211 C212 120.3(3) . . ?
C210 C211 H211 119.9 . . ?
C212 C211 H211 119.9 . . ?
C202 C203 C204 119.8(3) . . ?
C202 C203 H203 120.1 . . ?
C204 C203 H203 120.1 . . ?
C111 C110 C109 120.4(3) . . ?
C111 C110 H110 119.8 . . ?
C109 C110 H110 119.8 . . ?
C122 C123 C124 120.6(3) . . ?
C122 C123 H123 119.7 . . ?
C124 C123 H123 119.7 . . ?
C219 C220 C221 119.3(3) . . ?
C219 C220 H220 120.3 . . ?
C221 C220 H220 120.3 . . ?
C222 C221 C220 120.5(3) . . ?
C222 C221 H221 119.7 . . ?
C220 C221 H221 119.7 . . ?
O3S C3S H3S1 109.5 . . ?
O3S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
O3S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
O2S C2S H2S1 109.5 . . ?
O2S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
O2S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?



# END of CIF
####################################################################### 
# 
# 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_Re2-bpb_140K
_database_code_depnum_ccdc_archive 'CCDC 2329320'
loop_
_audit_author_name
_audit_author_address
'Michal Liberka'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2024-09-13 deposited with the CCDC.	2024-10-02 downloaded from the CCDC.
;

_audit_creation_date             2022-03-06T16:24:17-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C24 H12 N12 Re2, 4(C24 H20 P), 6(C H4 O)'
_chemical_formula_sum            'C126 H116 N12 O6 P4 Re2'
_chemical_formula_weight         2390.61

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2379(5)
_cell_length_b                   12.0651(6)
_cell_length_c                   23.6493(12)
_cell_angle_alpha                104.175(2)
_cell_angle_beta                 95.136(2)
_cell_angle_gamma                100.707(2)
_cell_volume                     2754.8(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    46108
_cell_measurement_theta_min      2.633
_cell_measurement_theta_max      25.681
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.3
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1214

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5001
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_number            46108
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.633
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             10458
_reflns_number_gt                9862
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'APEX4 (Bruker, 2021)'
_computing_cell_refinement       'SAINT (Bruker, 2021)'
_computing_data_reduction        'SAINT (Bruker, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 2021.1.0 (Macrae, 2020)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0192P)²+3.0145P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10458
_refine_ls_number_parameters     682
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0221
_refine_ls_wR_factor_ref         0.0512
_refine_ls_wR_factor_gt          0.0505
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.422
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.074

# start Validation Reply Form 
_vrf_PLAT910_Re2-bpb_140K        
;
RESPONSE: Missing reflections below Theta(Min) correspond to hkl values for
reflections that the intensity is strongly affected by the X-ray beam.
;
# end Validation Reply Form

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.231 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.57289(2) 0.79576(2) 0.24848(2) 0.01707(4) Uani 1 1 d . . . . .
P1 P 0.09608(6) 0.23683(5) 0.11380(3) 0.01837(13) Uani 1 1 d . . . . .
P2 P 0.21104(6) 0.38016(5) 0.41962(3) 0.01856(13) Uani 1 1 d . . . . .
N6 N 0.71116(19) 0.70372(17) 0.17675(9) 0.0178(4) Uani 1 1 d . . . . .
C2 C 0.5636(2) 0.6311(2) 0.26541(10) 0.0214(5) Uani 1 1 d . . . . .
O2S O 1.1046(2) 0.99130(19) 0.40494(10) 0.0422(5) Uani 1 1 d . . . . .
H2S H 1.027958 0.958489 0.389105 0.063 Uiso 1 1 calc R U . . .
O1S O 0.4762(2) 0.3113(2) 0.20224(12) 0.0595(7) Uani 1 1 d . . . . .
H1S H 0.510347 0.373693 0.226467 0.089 Uiso 1 1 calc R U . . .
N2 N 0.5643(2) 0.54026(19) 0.27245(10) 0.0288(5) Uani 1 1 d . . . . .
C3 C 0.4292(2) 0.7193(2) 0.17235(12) 0.0227(5) Uani 1 1 d . . . . .
N3 N 0.3617(2) 0.6792(2) 0.12763(11) 0.0354(6) Uani 1 1 d . . . . .
C6 C 0.6670(2) 0.5934(2) 0.14383(10) 0.0178(5) Uani 1 1 d . . . . .
H6 H 0.586769 0.550752 0.150177 0.021 Uiso 1 1 calc R U . . .
C5 C 0.7632(3) 0.8510(2) 0.30020(11) 0.0239(6) Uani 1 1 d . . . . .
N5 N 0.8700(2) 0.8806(2) 0.32663(11) 0.0355(6) Uani 1 1 d . . . . .
O3S O 1.1489(2) 0.9739(2) 0.52024(12) 0.0558(6) Uani 1 1 d . . . . .
H3S H 1.129171 0.981583 0.487249 0.084 Uiso 1 1 calc R U . . .
C4 C 0.6245(2) 0.9327(2) 0.20806(11) 0.0212(5) Uani 1 1 d . . . . .
C10 C 0.8282(2) 0.7630(2) 0.16740(11) 0.0201(5) Uani 1 1 d . . . . .
H10 H 0.860459 0.839709 0.190059 0.024 Uiso 1 1 calc R U . . .
C7 C 0.7346(2) 0.5399(2) 0.10106(10) 0.0168(5) Uani 1 1 d . . . . .
H7 H 0.699685 0.463106 0.079008 0.02 Uiso 1 1 calc R U . . .
C9 C 0.9027(2) 0.7155(2) 0.12583(11) 0.0190(5) Uani 1 1 d . . . . .
H9 H 0.983779 0.759407 0.121127 0.023 Uiso 1 1 calc R U . . .
N4 N 0.6552(2) 1.0018(2) 0.18308(11) 0.0335(6) Uani 1 1 d . . . . .
C101 C 0.2140(2) 0.2639(2) 0.06412(11) 0.0201(5) Uani 1 1 d . . . . .
C8 C 0.8557(2) 0.6012(2) 0.09088(10) 0.0160(5) Uani 1 1 d . . . . .
C102 C 0.3071(2) 0.3700(2) 0.07648(11) 0.0209(5) Uani 1 1 d . . . . .
H102 H 0.308256 0.42882 0.110455 0.025 Uiso 1 1 calc R U . . .
C201 C 0.2771(2) 0.5303(2) 0.42230(11) 0.0202(5) Uani 1 1 d . . . . .
C103 C 0.3981(2) 0.3871(2) 0.03758(12) 0.0242(6) Uani 1 1 d . . . . .
H103 H 0.460694 0.457554 0.045893 0.029 Uiso 1 1 calc R U . . .
C205 C 0.4412(3) 0.6783(2) 0.40027(11) 0.0267(6) Uani 1 1 d . . . . .
H205 H 0.518313 0.699576 0.383984 0.032 Uiso 1 1 calc R U . . .
C106 C 0.2121(3) 0.1772(2) 0.01210(12) 0.0267(6) Uani 1 1 d . . . . .
H106 H 0.149544 0.106705 0.003378 0.032 Uiso 1 1 calc R U . . .
C217 C -0.1215(3) 0.1650(2) 0.31611(12) 0.0289(6) Uani 1 1 d . . . . .
H217 H -0.161549 0.085749 0.306382 0.035 Uiso 1 1 calc R U . . .
C107 C -0.0693(2) 0.1849(2) 0.07169(11) 0.0202(5) Uani 1 1 d . . . . .
C104 C 0.3967(3) 0.3008(2) -0.01329(12) 0.0254(6) Uani 1 1 d . . . . .
H104 H 0.458672 0.312911 -0.038786 0.03 Uiso 1 1 calc R U . . .
C124 C 0.2083(3) 0.4230(2) 0.21057(11) 0.0275(6) Uani 1 1 d . . . . .
H124 H 0.28196 0.38817 0.211494 0.033 Uiso 1 1 calc R U . . .
C214 C -0.0047(3) 0.4024(2) 0.34589(12) 0.0248(6) Uani 1 1 d . . . . .
H214 H 0.033994 0.482007 0.355881 0.03 Uiso 1 1 calc R U . . .
C206 C 0.3923(2) 0.5614(2) 0.39781(11) 0.0224(5) Uani 1 1 d . . . . .
H206 H 0.43645 0.504387 0.379854 0.027 Uiso 1 1 calc R U . . .
C119 C 0.0943(2) 0.3689(2) 0.16881(11) 0.0206(5) Uani 1 1 d . . . . .
C204 C 0.3755(3) 0.7627(2) 0.42684(13) 0.0309(6) Uani 1 1 d . . . . .
H204 H 0.408668 0.840719 0.428453 0.037 Uiso 1 1 calc R U . . .
C108 C -0.0975(3) 0.2225(2) 0.02134(11) 0.0239(5) Uani 1 1 d . . . . .
H108 H -0.028914 0.266122 0.007535 0.029 Uiso 1 1 calc R U . . .
C13 C 1.1388(2) 0.5224(2) 0.00997(10) 0.0170(5) Uani 1 1 d . . . . .
H13 H 1.232099 0.537948 0.01653 0.02 Uiso 1 1 calc R U . . .
C113 C 0.1407(2) 0.1303(2) 0.14933(11) 0.0214(5) Uani 1 1 d . . . . .
C12 C 1.0696(2) 0.5689(2) 0.05406(10) 0.0169(5) Uani 1 1 d . . . . .
H12 H 1.116354 0.614487 0.090339 0.02 Uiso 1 1 calc R U . . .
C213 C 0.0565(2) 0.3270(2) 0.36969(11) 0.0197(5) Uani 1 1 d . . . . .
C117 C 0.1065(3) 0.0254(2) 0.22317(12) 0.0298(6) Uani 1 1 d . . . . .
H117 H 0.061586 0.00994 0.253801 0.036 Uiso 1 1 calc R U . . .
C202 C 0.2114(3) 0.6163(2) 0.44937(12) 0.0282(6) Uani 1 1 d . . . . .
H202 H 0.134786 0.595609 0.466113 0.034 Uiso 1 1 calc R U . . .
C118 C 0.0763(3) 0.1095(2) 0.19662(11) 0.0253(6) Uani 1 1 d . . . . .
H118 H 0.013321 0.152255 0.210207 0.03 Uiso 1 1 calc R U . . .
C209 C 0.2630(3) 0.4473(3) 0.59749(12) 0.0302(6) Uani 1 1 d . . . . .
H209 H 0.316587 0.503988 0.629131 0.036 Uiso 1 1 calc R U . . .
C112 C -0.1732(2) 0.1213(2) 0.09282(11) 0.0214(5) Uani 1 1 d . . . . .
H112 H -0.155452 0.096762 0.12652 0.026 Uiso 1 1 calc R U . . .
C210 C 0.1777(3) 0.3533(2) 0.60737(12) 0.0286(6) Uani 1 1 d . . . . .
H210 H 0.174356 0.346389 0.645558 0.034 Uiso 1 1 calc R U . . .
C115 C 0.2695(3) -0.0140(2) 0.15839(13) 0.0328(6) Uani 1 1 d . . . . .
H115 H 0.3351 -0.054678 0.146091 0.039 Uiso 1 1 calc R U . . .
C219 C 0.3289(2) 0.2924(2) 0.39393(11) 0.0211(5) Uani 1 1 d . . . . .
C116 C 0.2032(3) -0.0358(2) 0.20431(12) 0.0323(7) Uani 1 1 d . . . . .
H116 H 0.223708 -0.091762 0.222546 0.039 Uiso 1 1 calc R U . . .
C216 C -0.1818(3) 0.2407(2) 0.29233(12) 0.0278(6) Uani 1 1 d . . . . .
H216 H -0.261557 0.211926 0.266361 0.033 Uiso 1 1 calc R U . . .
C207 C 0.1883(2) 0.3728(2) 0.49341(11) 0.0202(5) Uani 1 1 d . . . . .
C208 C 0.2692(3) 0.4579(2) 0.54072(12) 0.0274(6) Uani 1 1 d . . . . .
H208 H 0.32686 0.52136 0.534182 0.033 Uiso 1 1 calc R U . . .
C212 C 0.1014(3) 0.2784(2) 0.50342(12) 0.0264(6) Uani 1 1 d . . . . .
H212 H 0.046695 0.221938 0.472042 0.032 Uiso 1 1 calc R U . . .
C111 C -0.3028(3) 0.0948(2) 0.06330(12) 0.0245(6) Uani 1 1 d . . . . .
H111 H -0.372181 0.052663 0.077379 0.029 Uiso 1 1 calc R U . . .
C114 C 0.2381(3) 0.0685(2) 0.13071(12) 0.0274(6) Uani 1 1 d . . . . .
H114 H 0.282269 0.082556 0.099644 0.033 Uiso 1 1 calc R U . . .
C222 C 0.5109(3) 0.1592(3) 0.35290(14) 0.0366(7) Uani 1 1 d . . . . .
H222 H 0.571026 0.113355 0.339152 0.044 Uiso 1 1 calc R U . . .
C215 C -0.1234(3) 0.3584(2) 0.30723(12) 0.0272(6) Uani 1 1 d . . . . .
H215 H -0.164161 0.408742 0.291188 0.033 Uiso 1 1 calc R U . . .
C223 C 0.4320(3) 0.1963(3) 0.31389(13) 0.0350(7) Uani 1 1 d . . . . .
H223 H 0.440391 0.176846 0.274026 0.042 Uiso 1 1 calc R U . . .
C120 C -0.0165(3) 0.4204(2) 0.16882(11) 0.0238(5) Uani 1 1 d . . . . .
H120 H -0.092576 0.385035 0.141151 0.029 Uiso 1 1 calc R U . . .
C11 C 0.9297(2) 0.5479(2) 0.04448(10) 0.0163(5) Uani 1 1 d . . . . .
C105 C 0.3026(3) 0.1961(2) -0.02624(12) 0.0274(6) Uani 1 1 d . . . . .
H105 H 0.300428 0.138447 -0.06081 0.033 Uiso 1 1 calc R U . . .
C224 C 0.3405(3) 0.2625(2) 0.33407(12) 0.0279(6) Uani 1 1 d . . . . .
H224 H 0.286791 0.286935 0.307767 0.034 Uiso 1 1 calc R U . . .
C109 C -0.2276(3) 0.1946(2) -0.00802(12) 0.0279(6) Uani 1 1 d . . . . .
H109 H -0.246298 0.218797 -0.041742 0.033 Uiso 1 1 calc R U . . .
C121 C -0.0130(3) 0.5250(2) 0.21031(12) 0.0296(6) Uani 1 1 d . . . . .
H121 H -0.087891 0.558446 0.211109 0.036 Uiso 1 1 calc R U . . .
C218 C -0.0023(3) 0.2071(2) 0.35413(12) 0.0254(6) Uani 1 1 d . . . . .
H218 H 0.038898 0.156098 0.369391 0.03 Uiso 1 1 calc R U . . .
C122 C 0.1005(3) 0.5794(2) 0.25025(12) 0.0333(7) Uani 1 1 d . . . . .
H122 H 0.103107 0.650499 0.277239 0.04 Uiso 1 1 calc R U . . .
C211 C 0.0972(3) 0.2692(2) 0.56052(13) 0.0303(6) Uani 1 1 d . . . . .
H211 H 0.039757 0.206037 0.567388 0.036 Uiso 1 1 calc R U . . .
C203 C 0.2601(3) 0.7319(2) 0.45123(14) 0.0341(7) Uani 1 1 d . . . . .
H203 H 0.215784 0.789144 0.468789 0.041 Uiso 1 1 calc R U . . .
C110 C -0.3300(3) 0.1306(2) 0.01315(12) 0.0263(6) Uani 1 1 d . . . . .
H110 H -0.417248 0.111615 -0.006556 0.032 Uiso 1 1 calc R U . . .
C123 C 0.2107(3) 0.5286(3) 0.25034(12) 0.0336(7) Uani 1 1 d . . . . .
H123 H 0.287264 0.565809 0.277454 0.04 Uiso 1 1 calc R U . . .
C220 C 0.4100(3) 0.2571(2) 0.43313(13) 0.0308(6) Uani 1 1 d . . . . .
H220 H 0.403773 0.278226 0.47318 0.037 Uiso 1 1 calc R U . . .
C221 C 0.5007(3) 0.1901(3) 0.41229(15) 0.0399(7) Uani 1 1 d . . . . .
H221 H 0.554908 0.165789 0.438468 0.048 Uiso 1 1 calc R U . . .
C3S C 1.2819(3) 1.0365(3) 0.54323(17) 0.0516(9) Uani 1 1 d . . . . .
H3S1 H 1.283006 1.118495 0.55668 0.077 Uiso 1 1 calc R U . . .
H3S2 H 1.338398 1.023962 0.513003 0.077 Uiso 1 1 calc R U . . .
H3S3 H 1.314606 1.009415 0.575601 0.077 Uiso 1 1 calc R U . . .
C1S C 0.5700(3) 0.2770(3) 0.16597(14) 0.0391(7) Uani 1 1 d . . . . .
H1S1 H 0.655509 0.32981 0.180257 0.059 Uiso 1 1 calc R U . . .
H1S2 H 0.540743 0.278454 0.126486 0.059 Uiso 1 1 calc R U . . .
H1S3 H 0.578087 0.199094 0.166207 0.059 Uiso 1 1 calc R U . . .
C2S C 1.1977(3) 0.9532(3) 0.36736(16) 0.0497(9) Uani 1 1 d . . . . .
H2S1 H 1.20643 0.997688 0.338853 0.075 Uiso 1 1 calc R U . . .
H2S2 H 1.165946 0.871645 0.347436 0.075 Uiso 1 1 calc R U . . .
H2S3 H 1.2835 0.964381 0.390433 0.075 Uiso 1 1 calc R U . . .
N1 N 0.4789(2) 0.8516(2) 0.29694(10) 0.0323(5) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 N1 1.659(2) . ?
Re1 C5 2.104(3) . ?
Re1 C3 2.113(3) . ?
Re1 C2 2.108(3) . ?
Re1 C4 2.113(3) . ?
Re1 N6 2.4912(19) . ?
P1 C119 1.797(3) . ?
P1 C107 1.802(2) . ?
P1 C101 1.800(2) . ?
P1 C113 1.802(2) . ?
P2 C201 1.796(2) . ?
P2 C213 1.796(2) . ?
P2 C219 1.799(2) . ?
P2 C207 1.802(3) . ?
N6 C10 1.342(3) . ?
N6 C6 1.338(3) . ?
C2 N2 1.149(3) . ?
O2S C2S 1.423(4) . ?
O2S H2S 0.82 . ?
O1S C1S 1.396(4) . ?
O1S H1S 0.82 . ?
C3 N3 1.151(3) . ?
C6 C7 1.375(3) . ?
C6 H6 0.93 . ?
C5 N5 1.156(3) . ?
O3S C3S 1.416(4) . ?
O3S H3S 0.82 . ?
C4 N4 1.149(3) . ?
C10 C9 1.378(3) . ?
C10 H10 0.93 . ?
C7 C8 1.393(3) . ?
C7 H7 0.93 . ?
C9 C8 1.393(3) . ?
C9 H9 0.93 . ?
C101 C102 1.395(3) . ?
C101 C106 1.402(4) . ?
C8 C11 1.475(3) . ?
C102 C103 1.390(3) . ?
C102 H102 0.93 . ?
C201 C206 1.390(3) . ?
C201 C202 1.396(4) . ?
C103 C104 1.382(4) . ?
C103 H103 0.93 . ?
C205 C204 1.378(4) . ?
C205 C206 1.391(4) . ?
C205 H205 0.93 . ?
C106 C105 1.380(4) . ?
C106 H106 0.93 . ?
C217 C218 1.380(4) . ?
C217 C216 1.389(4) . ?
C217 H217 0.93 . ?
C107 C112 1.397(3) . ?
C107 C108 1.399(3) . ?
C104 C105 1.387(4) . ?
C104 H104 0.93 . ?
C124 C123 1.380(4) . ?
C124 C119 1.400(4) . ?
C124 H124 0.93 . ?
C214 C215 1.386(4) . ?
C214 C213 1.392(4) . ?
C214 H214 0.93 . ?
C206 H206 0.93 . ?
C119 C120 1.392(4) . ?
C204 C203 1.389(4) . ?
C204 H204 0.93 . ?
C108 C109 1.387(4) . ?
C108 H108 0.93 . ?
C13 C12 1.377(3) . ?
C13 C11 1.397(3) 2_765 ?
C13 H13 0.93 . ?
C113 C114 1.393(4) . ?
C113 C118 1.398(4) . ?
C12 C11 1.396(3) . ?
C12 H12 0.93 . ?
C213 C218 1.402(3) . ?
C117 C116 1.383(4) . ?
C117 C118 1.383(4) . ?
C117 H117 0.93 . ?
C202 C203 1.380(4) . ?
C202 H202 0.93 . ?
C118 H118 0.93 . ?
C209 C208 1.385(4) . ?
C209 C210 1.380(4) . ?
C209 H209 0.93 . ?
C112 C111 1.385(4) . ?
C112 H112 0.93 . ?
C210 C211 1.382(4) . ?
C210 H210 0.93 . ?
C115 C114 1.386(4) . ?
C115 C116 1.384(4) . ?
C115 H115 0.93 . ?
C219 C220 1.385(4) . ?
C219 C224 1.394(4) . ?
C116 H116 0.93 . ?
C216 C215 1.379(4) . ?
C216 H216 0.93 . ?
C207 C212 1.392(4) . ?
C207 C208 1.395(4) . ?
C208 H208 0.93 . ?
C212 C211 1.385(4) . ?
C212 H212 0.93 . ?
C111 C110 1.380(4) . ?
C111 H111 0.93 . ?
C114 H114 0.93 . ?
C222 C221 1.381(4) . ?
C222 C223 1.381(4) . ?
C222 H222 0.93 . ?
C215 H215 0.93 . ?
C223 C224 1.384(4) . ?
C223 H223 0.93 . ?
C120 C121 1.388(4) . ?
C120 H120 0.93 . ?
C105 H105 0.93 . ?
C224 H224 0.93 . ?
C109 C110 1.389(4) . ?
C109 H109 0.93 . ?
C121 C122 1.375(4) . ?
C121 H121 0.93 . ?
C218 H218 0.93 . ?
C122 C123 1.380(4) . ?
C122 H122 0.93 . ?
C211 H211 0.93 . ?
C203 H203 0.93 . ?
C110 H110 0.93 . ?
C123 H123 0.93 . ?
C220 C221 1.387(4) . ?
C220 H220 0.93 . ?
C221 H221 0.93 . ?
C3S H3S1 0.96 . ?
C3S H3S2 0.96 . ?
C3S H3S3 0.96 . ?
C1S H1S1 0.96 . ?
C1S H1S2 0.96 . ?
C1S H1S3 0.96 . ?
C2S H2S1 0.96 . ?
C2S H2S2 0.96 . ?
C2S H2S3 0.96 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Re1 C5 100.44(11) . . ?
N1 Re1 C3 101.49(11) . . ?
C5 Re1 C3 157.97(10) . . ?
N1 Re1 C2 99.79(10) . . ?
C5 Re1 C2 87.65(9) . . ?
C3 Re1 C2 90.71(9) . . ?
N1 Re1 C4 101.60(10) . . ?
C5 Re1 C4 89.12(9) . . ?
C3 Re1 C4 84.44(9) . . ?
C2 Re1 C4 158.60(9) . . ?
N1 Re1 N6 177.53(9) . . ?
C5 Re1 N6 79.88(8) . . ?
C3 Re1 N6 78.30(8) . . ?
C2 Re1 N6 77.76(8) . . ?
C4 Re1 N6 80.84(8) . . ?
C119 P1 C107 107.60(12) . . ?
C119 P1 C101 111.30(11) . . ?
C107 P1 C101 108.08(11) . . ?
C119 P1 C113 109.34(12) . . ?
C107 P1 C113 111.17(11) . . ?
C101 P1 C113 109.35(12) . . ?
C201 P2 C213 109.57(11) . . ?
C201 P2 C219 109.86(11) . . ?
C213 P2 C219 108.77(11) . . ?
C201 P2 C207 107.90(12) . . ?
C213 P2 C207 112.10(11) . . ?
C219 P2 C207 108.63(12) . . ?
C10 N6 C6 117.4(2) . . ?
C10 N6 Re1 122.22(15) . . ?
C6 N6 Re1 120.32(15) . . ?
N2 C2 Re1 175.9(2) . . ?
C2S O2S H2S 109.5 . . ?
C1S O1S H1S 109.5 . . ?
N3 C3 Re1 172.9(2) . . ?
N6 C6 C7 123.1(2) . . ?
N6 C6 H6 118.4 . . ?
C7 C6 H6 118.4 . . ?
N5 C5 Re1 177.4(2) . . ?
C3S O3S H3S 109.5 . . ?
N4 C4 Re1 175.4(2) . . ?
N6 C10 C9 123.1(2) . . ?
N6 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
C6 C7 C8 119.7(2) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C8 C9 C10 119.6(2) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C102 C101 C106 119.4(2) . . ?
C102 C101 P1 121.01(19) . . ?
C106 C101 P1 119.56(19) . . ?
C9 C8 C7 117.1(2) . . ?
C9 C8 C11 121.5(2) . . ?
C7 C8 C11 121.4(2) . . ?
C103 C102 C101 119.4(2) . . ?
C103 C102 H102 120.3 . . ?
C101 C102 H102 120.3 . . ?
C206 C201 C202 120.0(2) . . ?
C206 C201 P2 120.76(19) . . ?
C202 C201 P2 119.24(19) . . ?
C104 C103 C102 120.8(2) . . ?
C104 C103 H103 119.6 . . ?
C102 C103 H103 119.6 . . ?
C204 C205 C206 120.1(3) . . ?
C204 C205 H205 120 . . ?
C206 C205 H205 120 . . ?
C105 C106 C101 120.3(2) . . ?
C105 C106 H106 119.8 . . ?
C101 C106 H106 119.8 . . ?
C218 C217 C216 120.2(2) . . ?
C218 C217 H217 119.9 . . ?
C216 C217 H217 119.9 . . ?
C112 C107 C108 119.7(2) . . ?
C112 C107 P1 120.81(19) . . ?
C108 C107 P1 118.97(19) . . ?
C103 C104 C105 119.8(2) . . ?
C103 C104 H104 120.1 . . ?
C105 C104 H104 120.1 . . ?
C123 C124 C119 119.5(3) . . ?
C123 C124 H124 120.2 . . ?
C119 C124 H124 120.2 . . ?
C215 C214 C213 119.7(2) . . ?
C215 C214 H214 120.2 . . ?
C213 C214 H214 120.2 . . ?
C205 C206 C201 119.6(2) . . ?
C205 C206 H206 120.2 . . ?
C201 C206 H206 120.2 . . ?
C120 C119 C124 119.7(2) . . ?
C120 C119 P1 120.88(19) . . ?
C124 C119 P1 119.4(2) . . ?
C205 C204 C203 120.5(3) . . ?
C205 C204 H204 119.8 . . ?
C203 C204 H204 119.8 . . ?
C109 C108 C107 120.1(2) . . ?
C109 C108 H108 120 . . ?
C107 C108 H108 120 . . ?
C12 C13 C11 120.8(2) . 2_765 ?
C12 C13 H13 119.6 . . ?
C11 C13 H13 119.6 2_765 . ?
C114 C113 C118 119.4(2) . . ?
C114 C113 P1 121.3(2) . . ?
C118 C113 P1 119.3(2) . . ?
C13 C12 C11 120.2(2) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C214 C213 C218 119.7(2) . . ?
C214 C213 P2 121.16(19) . . ?
C218 C213 P2 119.14(19) . . ?
C116 C117 C118 120.2(3) . . ?
C116 C117 H117 119.9 . . ?
C118 C117 H117 119.9 . . ?
C203 C202 C201 119.9(3) . . ?
C203 C202 H202 120 . . ?
C201 C202 H202 120 . . ?
C117 C118 C113 119.9(3) . . ?
C117 C118 H118 120 . . ?
C113 C118 H118 120 . . ?
C208 C209 C210 120.4(3) . . ?
C208 C209 H209 119.8 . . ?
C210 C209 H209 119.8 . . ?
C111 C112 C107 119.6(2) . . ?
C111 C112 H112 120.2 . . ?
C107 C112 H112 120.2 . . ?
C209 C210 C211 120.0(3) . . ?
C209 C210 H210 120 . . ?
C211 C210 H210 120 . . ?
C114 C115 C116 120.1(3) . . ?
C114 C115 H115 120 . . ?
C116 C115 H115 120 . . ?
C220 C219 C224 120.0(2) . . ?
C220 C219 P2 120.7(2) . . ?
C224 C219 P2 119.3(2) . . ?
C117 C116 C115 120.2(3) . . ?
C117 C116 H116 119.9 . . ?
C115 C116 H116 119.9 . . ?
C215 C216 C217 120.0(2) . . ?
C215 C216 H216 120 . . ?
C217 C216 H216 120 . . ?
C212 C207 C208 120.0(2) . . ?
C212 C207 P2 121.0(2) . . ?
C208 C207 P2 118.67(19) . . ?
C209 C208 C207 119.6(3) . . ?
C209 C208 H208 120.2 . . ?
C207 C208 H208 120.2 . . ?
C207 C212 C211 119.4(3) . . ?
C207 C212 H212 120.3 . . ?
C211 C212 H212 120.3 . . ?
C110 C111 C112 120.6(2) . . ?
C110 C111 H111 119.7 . . ?
C112 C111 H111 119.7 . . ?
C115 C114 C113 120.1(3) . . ?
C115 C114 H114 119.9 . . ?
C113 C114 H114 119.9 . . ?
C221 C222 C223 120.1(3) . . ?
C221 C222 H222 119.9 . . ?
C223 C222 H222 119.9 . . ?
C216 C215 C214 120.6(2) . . ?
C216 C215 H215 119.7 . . ?
C214 C215 H215 119.7 . . ?
C224 C223 C222 120.1(3) . . ?
C224 C223 H223 120 . . ?
C222 C223 H223 120 . . ?
C121 C120 C119 119.7(2) . . ?
C121 C120 H120 120.2 . . ?
C119 C120 H120 120.2 . . ?
C12 C11 C13 119.0(2) . 2_765 ?
C12 C11 C8 120.3(2) . . ?
C13 C11 C8 120.7(2) 2_765 . ?
C106 C105 C104 120.1(3) . . ?
C106 C105 H105 120 . . ?
C104 C105 H105 120 . . ?
C223 C224 C219 119.9(3) . . ?
C223 C224 H224 120.1 . . ?
C219 C224 H224 120.1 . . ?
C108 C109 C110 119.7(2) . . ?
C108 C109 H109 120.1 . . ?
C110 C109 H109 120.1 . . ?
C120 C121 C122 120.4(3) . . ?
C120 C121 H121 119.8 . . ?
C122 C121 H121 119.8 . . ?
C217 C218 C213 119.8(2) . . ?
C217 C218 H218 120.1 . . ?
C213 C218 H218 120.1 . . ?
C123 C122 C121 120.1(3) . . ?
C123 C122 H122 119.9 . . ?
C121 C122 H122 119.9 . . ?
C210 C211 C212 120.5(3) . . ?
C210 C211 H211 119.7 . . ?
C212 C211 H211 119.7 . . ?
C202 C203 C204 119.9(3) . . ?
C202 C203 H203 120.1 . . ?
C204 C203 H203 120.1 . . ?
C111 C110 C109 120.3(2) . . ?
C111 C110 H110 119.8 . . ?
C109 C110 H110 119.8 . . ?
C122 C123 C124 120.6(3) . . ?
C122 C123 H123 119.7 . . ?
C124 C123 H123 119.7 . . ?
C219 C220 C221 119.6(3) . . ?
C219 C220 H220 120.2 . . ?
C221 C220 H220 120.2 . . ?
C222 C221 C220 120.4(3) . . ?
C222 C221 H221 119.8 . . ?
C220 C221 H221 119.8 . . ?
O3S C3S H3S1 109.5 . . ?
O3S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
O3S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
O2S C2S H2S1 109.5 . . ?
O2S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
O2S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?



# END of CIF
####################################################################### 
# 
# 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_Re2-bpb_180K
_database_code_depnum_ccdc_archive 'CCDC 2329322'
loop_
_audit_author_name
_audit_author_address
'Michal Liberka'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2024-09-13 deposited with the CCDC.	2024-10-02 downloaded from the CCDC.
;

_audit_creation_date             2022-03-06T16:27:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C24 H12 N12 Re2, 4(C24 H20 P), 6(C H4 O)'
_chemical_formula_sum            'C126 H116 N12 O6 P4 Re2'
_chemical_formula_weight         2390.61

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2522(5)
_cell_length_b                   12.0974(5)
_cell_length_c                   23.6998(10)
_cell_angle_alpha                104.1700(10)
_cell_angle_beta                 95.193(2)
_cell_angle_gamma                100.720(2)
_cell_volume                     2771.5(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    46542
_cell_measurement_theta_min      2.627
_cell_measurement_theta_max      25.682
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.3
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1214

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5001
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0964
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_number            46542
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.627
_diffrn_reflns_theta_max         25.682
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             10534
_reflns_number_gt                9850
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'APEX4 (Bruker, 2021)'
_computing_cell_refinement       'SAINT (Bruker, 2021)'
_computing_data_reduction        'SAINT (Bruker, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 2021.1.0 (Macrae, 2020)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0264P)²+3.1611P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10534
_refine_ls_number_parameters     682
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.034
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_ref         0.0766
_refine_ls_wR_factor_gt          0.0752
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.808
_refine_diff_density_min         -1.115
_refine_diff_density_rms         0.096

# start Validation Reply Form 
_vrf_PLAT910_Re2-bpb_180K        
;
RESPONSE: Missing reflections below Theta(Min) correspond to hkl values for
reflections that the intensity is strongly affected by the X-ray beam.
;
# end Validation Reply Form

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.231 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re01 Re 0.42586(2) 0.20452(2) 0.75216(2) 0.02182(5) Uani 1 1 d . . . . .
P1 P 0.90391(8) 0.76365(8) 0.88681(4) 0.02331(17) Uani 1 1 d . . . . .
P2 P 0.78790(8) 0.62016(8) 0.58028(4) 0.02372(17) Uani 1 1 d . . . . .
N6 N 0.2874(2) 0.2965(2) 0.82361(11) 0.0220(6) Uani 1 1 d . . . . .
C2 C 0.5694(3) 0.2805(3) 0.82773(15) 0.0275(7) Uani 1 1 d . . . . .
C3 C 0.4352(3) 0.3684(3) 0.73491(14) 0.0266(7) Uani 1 1 d . . . . .
N3 N 0.4354(3) 0.4591(3) 0.72766(13) 0.0382(7) Uani 1 1 d . . . . .
C6 C 0.3318(3) 0.4069(3) 0.85636(13) 0.0227(7) Uani 1 1 d . . . . .
H6 H 0.411623 0.449596 0.849868 0.027 Uiso 1 1 calc R U . . .
C5 C 0.3737(3) 0.0680(3) 0.79226(14) 0.0272(7) Uani 1 1 d . . . . .
O2S O -0.1069(3) 0.0131(3) 0.59699(14) 0.0575(8) Uani 1 1 d . . . . .
H2S H -0.030146 0.047679 0.611644 0.086 Uiso 1 1 calc R U . . .
N2 N 0.6370(3) 0.3211(3) 0.87250(15) 0.0446(8) Uani 1 1 d . . . . .
C107 C 0.9052(3) 0.6320(3) 0.83154(14) 0.0248(7) Uani 1 1 d . . . . .
C8 C 0.1430(3) 0.3988(3) 0.90907(13) 0.0198(6) Uani 1 1 d . . . . .
C7 C 0.2641(3) 0.4599(3) 0.89925(13) 0.0214(6) Uani 1 1 d . . . . .
H7 H 0.299271 0.536238 0.921564 0.026 Uiso 1 1 calc R U . . .
C10 C 0.1700(3) 0.2375(3) 0.83255(14) 0.0243(7) Uani 1 1 d . . . . .
H10 H 0.137129 0.161254 0.809645 0.029 Uiso 1 1 calc R U . . .
C13 C -0.1385(3) 0.4784(3) 0.99026(13) 0.0217(6) Uani 1 1 d . . . . .
H13 H -0.23174 0.463518 0.983816 0.026 Uiso 1 1 calc R U . . .
O1S O 0.5212(4) 0.6879(3) 0.79746(19) 0.0808(13) Uani 1 1 d . . . . .
H1S H 0.485125 0.629135 0.771219 0.121 Uiso 1 1 calc R U . . .
C12 C -0.0703(3) 0.4314(3) 0.94602(13) 0.0216(6) Uani 1 1 d . . . . .
H12 H -0.117343 0.385924 0.909885 0.026 Uiso 1 1 calc R U . . .
C4 C 0.2366(4) 0.1493(3) 0.70047(14) 0.0300(8) Uani 1 1 d . . . . .
N5 N 0.3433(3) -0.0010(3) 0.81696(15) 0.0427(8) Uani 1 1 d . . . . .
C119 C 0.8589(3) 0.8700(3) 0.85158(15) 0.0270(7) Uani 1 1 d . . . . .
C104 C 0.6042(3) 0.6996(3) 1.01353(16) 0.0322(8) Uani 1 1 d . . . . .
H104 H 0.542047 0.687393 1.038819 0.039 Uiso 1 1 calc R U . . .
C207 C 0.8104(3) 0.6275(3) 0.50665(14) 0.0261(7) Uani 1 1 d . . . . .
C101 C 0.7866(3) 0.7363(3) 0.93648(14) 0.0251(7) Uani 1 1 d . . . . .
C102 C 0.6935(3) 0.6313(3) 0.92390(15) 0.0270(7) Uani 1 1 d . . . . .
H102 H 0.69187 0.572844 0.889846 0.032 Uiso 1 1 calc R U . . .
C9 C 0.0960(3) 0.2853(3) 0.87434(14) 0.0246(7) Uani 1 1 d . . . . .
H9 H 0.015065 0.241536 0.879165 0.03 Uiso 1 1 calc R U . . .
C205 C 0.5595(4) 0.3225(3) 0.59958(15) 0.0347(8) Uani 1 1 d . . . . .
H205 H 0.482697 0.301038 0.615885 0.042 Uiso 1 1 calc R U . . .
N4 N 0.1301(3) 0.1201(3) 0.67368(15) 0.0456(9) Uani 1 1 d . . . . .
C11 C 0.0698(3) 0.4523(3) 0.95552(13) 0.0199(6) Uani 1 1 d . . . . .
C201 C 0.7221(3) 0.4708(3) 0.57743(14) 0.0259(7) Uani 1 1 d . . . . .
C112 C 0.7909(4) 0.5787(4) 0.79005(15) 0.0356(8) Uani 1 1 d . . . . .
H112 H 0.717655 0.613825 0.789305 0.043 Uiso 1 1 calc R U . . .
C00W C 1.0042(3) 0.5987(3) 0.65350(15) 0.0309(8) Uani 1 1 d . . . . .
H00W H 0.966106 0.519232 0.643153 0.037 Uiso 1 1 calc R U . . .
C222 C 1.1801(4) 0.7599(4) 0.70710(16) 0.0353(8) Uani 1 1 d . . . . .
H222 H 1.260222 0.788487 0.732724 0.042 Uiso 1 1 calc R U . . .
C219 C 0.9423(3) 0.6737(3) 0.63019(14) 0.0247(7) Uani 1 1 d . . . . .
C106 C 0.7888(4) 0.8222(3) 0.98831(16) 0.0336(8) Uani 1 1 d . . . . .
H106 H 0.851367 0.892568 0.997034 0.04 Uiso 1 1 calc R U . . .
C103 C 0.6028(3) 0.6143(3) 0.96262(15) 0.0308(8) Uani 1 1 d . . . . .
H103 H 0.539996 0.544183 0.954113 0.037 Uiso 1 1 calc R U . . .
C124 C 0.9222(4) 0.8906(3) 0.80413(15) 0.0335(8) Uani 1 1 d . . . . .
H124 H 0.985309 0.848391 0.790418 0.04 Uiso 1 1 calc R U . . .
C206 C 0.6085(3) 0.4388(3) 0.60238(14) 0.0289(7) Uani 1 1 d . . . . .
H206 H 0.565053 0.495559 0.621025 0.035 Uiso 1 1 calc R U . . .
C118 C 1.1729(3) 0.8792(3) 0.90771(15) 0.0277(7) Uani 1 1 d . . . . .
H118 H 1.154899 0.904126 0.874269 0.033 Uiso 1 1 calc R U . . .
C204 C 0.6249(4) 0.2389(3) 0.57261(18) 0.0405(9) Uani 1 1 d . . . . .
H204 H 0.592263 0.16097 0.570995 0.049 Uiso 1 1 calc R U . . .
C213 C 0.6706(3) 0.7076(3) 0.60600(15) 0.0276(7) Uani 1 1 d . . . . .
C108 C 1.0154(3) 0.5804(3) 0.83127(15) 0.0296(7) Uani 1 1 d . . . . .
H108 H 1.09151 0.61551 0.858872 0.036 Uiso 1 1 calc R U . . .
C113 C 1.0692(3) 0.8152(3) 0.92855(14) 0.0240(7) Uani 1 1 d . . . . .
C223 C 1.1228(4) 0.6424(4) 0.69219(16) 0.0354(8) Uani 1 1 d . . . . .
H223 H 1.163715 0.592221 0.70812 0.042 Uiso 1 1 calc R U . . .
C123 C 0.8906(4) 0.9739(4) 0.77781(16) 0.0393(9) Uani 1 1 d . . . . .
H123 H 0.934273 0.988691 0.746866 0.047 Uiso 1 1 calc R U . . .
C120 C 0.7616(4) 0.9313(3) 0.87019(16) 0.0350(8) Uani 1 1 d . . . . .
H120 H 0.71785 0.917019 0.901219 0.042 Uiso 1 1 calc R U . . .
C212 C 0.8989(4) 0.7204(3) 0.49695(16) 0.0346(8) Uani 1 1 d . . . . .
H212 H 0.954647 0.775747 0.528337 0.042 Uiso 1 1 calc R U . . .
C114 C 1.0983(3) 0.7770(3) 0.97847(15) 0.0314(8) Uani 1 1 d . . . . .
H114 H 1.030232 0.733029 0.992229 0.038 Uiso 1 1 calc R U . . .
C105 C 0.6986(4) 0.8033(4) 1.02673(16) 0.0349(8) Uani 1 1 d . . . . .
H105 H 0.701433 0.860361 1.061457 0.042 Uiso 1 1 calc R U . . .
C210 C 0.8232(4) 0.6472(4) 0.39334(17) 0.0403(9) Uani 1 1 d . . . . .
H210 H 0.826991 0.65439 0.3553 0.048 Uiso 1 1 calc R U . . .
C218 C 0.6581(4) 0.7366(3) 0.66543(16) 0.0354(8) Uani 1 1 d . . . . .
H218 H 0.711018 0.711411 0.691613 0.042 Uiso 1 1 calc R U . . .
C221 C 1.1195(4) 0.8357(3) 0.68431(17) 0.0369(8) Uani 1 1 d . . . . .
H221 H 1.158755 0.914972 0.694583 0.044 Uiso 1 1 calc R U . . .
C117 C 1.3022(3) 0.9052(3) 0.93679(16) 0.0314(8) Uani 1 1 d . . . . .
H117 H 1.371065 0.94774 0.922753 0.038 Uiso 1 1 calc R U . . .
C202 C 0.7870(4) 0.3848(3) 0.54994(18) 0.0368(9) Uani 1 1 d . . . . .
H202 H 0.863078 0.405383 0.533 0.044 Uiso 1 1 calc R U . . .
C115 C 1.2283(4) 0.8045(3) 1.00738(16) 0.0350(8) Uani 1 1 d . . . . .
H115 H 1.247368 0.779917 1.040838 0.042 Uiso 1 1 calc R U . . .
C121 C 0.7296(4) 1.0133(4) 0.84281(18) 0.0417(9) Uani 1 1 d . . . . .
H121 H 0.664119 1.053736 0.85526 0.05 Uiso 1 1 calc R U . . .
C220 C 0.9999(4) 0.7932(3) 0.64610(16) 0.0328(8) Uani 1 1 d . . . . .
H220 H 0.958106 0.844011 0.631095 0.039 Uiso 1 1 calc R U . . .
C209 C 0.7370(4) 0.5533(4) 0.40273(17) 0.0401(9) Uani 1 1 d . . . . .
H209 H 0.683798 0.496694 0.371076 0.048 Uiso 1 1 calc R U . . .
C109 C 1.0117(4) 0.4769(4) 0.78990(16) 0.0382(9) Uani 1 1 d . . . . .
H109 H 1.086396 0.443438 0.78894 0.046 Uiso 1 1 calc R U . . .
C208 C 0.7302(4) 0.5438(4) 0.45948(16) 0.0356(8) Uani 1 1 d . . . . .
H208 H 0.67153 0.481128 0.465971 0.043 Uiso 1 1 calc R U . . .
C216 C 0.4897(4) 0.8407(4) 0.6469(2) 0.0473(11) Uani 1 1 d . . . . .
H216 H 0.430169 0.886742 0.660829 0.057 Uiso 1 1 calc R U . . .
C110 C 0.8975(4) 0.4228(4) 0.74992(16) 0.0423(10) Uani 1 1 d . . . . .
H110 H 0.894807 0.352071 0.722823 0.051 Uiso 1 1 calc R U . . .
C211 C 0.9034(4) 0.7302(4) 0.43991(18) 0.0403(9) Uani 1 1 d . . . . .
H211 H 0.961006 0.793226 0.43322 0.048 Uiso 1 1 calc R U . . .
C122 C 0.7955(4) 1.0351(3) 0.79659(16) 0.0404(9) Uani 1 1 d . . . . .
H122 H 0.775152 1.091087 0.778468 0.048 Uiso 1 1 calc R U . . .
C217 C 0.5676(4) 0.8024(4) 0.68555(19) 0.0458(10) Uani 1 1 d . . . . .
H217 H 0.558926 0.821128 0.725299 0.055 Uiso 1 1 calc R U . . .
C203 C 0.7386(4) 0.2698(3) 0.5479(2) 0.0440(10) Uani 1 1 d . . . . .
H203 H 0.782359 0.212726 0.529946 0.053 Uiso 1 1 calc R U . . .
C116 C 1.3302(4) 0.8690(3) 0.98642(16) 0.0337(8) Uani 1 1 d . . . . .
H116 H 1.417526 0.887654 1.005916 0.04 Uiso 1 1 calc R U . . .
C214 C 0.5909(4) 0.7439(4) 0.56686(17) 0.0389(9) Uani 1 1 d . . . . .
H214 H 0.597989 0.72369 0.526963 0.047 Uiso 1 1 calc R U . . .
O3S O -0.1495(4) 0.0268(4) 0.4808(2) 0.0861(12) Uani 1 1 d . . . . .
H3S H -0.133164 0.022124 0.514563 0.129 Uiso 1 1 calc R U . . .
C111 C 0.7880(4) 0.4729(4) 0.74998(16) 0.0422(10) Uani 1 1 d . . . . .
H111 H 0.711287 0.435739 0.723025 0.051 Uiso 1 1 calc R U . . .
C3S C -0.2810(5) -0.0363(5) 0.4565(3) 0.0737(17) Uani 1 1 d . . . . .
H3S1 H -0.338133 -0.028645 0.486598 0.111 Uiso 1 1 calc R U . . .
H3S2 H -0.280188 -0.117198 0.440926 0.111 Uiso 1 1 calc R U . . .
H3S3 H -0.314258 -0.005897 0.425623 0.111 Uiso 1 1 calc R U . . .
C1S C 0.4281(4) 0.7214(4) 0.8334(2) 0.0498(11) Uani 1 1 d . . . . .
H1S1 H 0.461655 0.727523 0.873438 0.075 Uiso 1 1 calc R U . . .
H1S2 H 0.345332 0.664191 0.821487 0.075 Uiso 1 1 calc R U . . .
H1S3 H 0.412991 0.795674 0.830114 0.075 Uiso 1 1 calc R U . . .
C215 C 0.5000(4) 0.8110(4) 0.5879(2) 0.0533(12) Uani 1 1 d . . . . .
H215 H 0.446002 0.835714 0.561904 0.064 Uiso 1 1 calc R U . . .
C2S C -0.1979(5) 0.0523(6) 0.6349(2) 0.0675(15) Uani 1 1 d . . . . .
H2S1 H -0.212427 0.003737 0.661246 0.101 Uiso 1 1 calc R U . . .
H2S2 H -0.281601 0.048278 0.611967 0.101 Uiso 1 1 calc R U . . .
H2S3 H -0.161166 0.131598 0.657185 0.101 Uiso 1 1 calc R U . . .
N1 N 0.5190(3) 0.1486(3) 0.70383(14) 0.0404(8) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re01 N1 1.656(3) . ?
Re01 C4 2.097(4) . ?
Re01 C2 2.105(3) . ?
Re01 C3 2.107(4) . ?
Re01 C5 2.110(4) . ?
Re01 N6 2.494(2) . ?
P1 C101 1.800(3) . ?
P1 C113 1.800(3) . ?
P1 C107 1.800(3) . ?
P1 C119 1.801(3) . ?
P2 C201 1.790(4) . ?
P2 C213 1.797(3) . ?
P2 C219 1.797(3) . ?
P2 C207 1.802(3) . ?
N6 C6 1.340(4) . ?
N6 C10 1.343(4) . ?
C2 N2 1.154(5) . ?
C3 N3 1.151(5) . ?
C6 C7 1.378(4) . ?
C6 H6 0.93 . ?
C5 N5 1.145(5) . ?
O2S C2S 1.417(6) . ?
O2S H2S 0.82 . ?
C107 C108 1.389(5) . ?
C107 C112 1.398(5) . ?
C8 C9 1.387(5) . ?
C8 C7 1.392(4) . ?
C8 C11 1.475(4) . ?
C7 H7 0.93 . ?
C10 C9 1.382(4) . ?
C10 H10 0.93 . ?
C13 C12 1.379(4) . ?
C13 C11 1.393(4) 2_567 ?
C13 H13 0.93 . ?
O1S C1S 1.386(5) . ?
O1S H1S 0.82 . ?
C12 C11 1.398(4) . ?
C12 H12 0.93 . ?
C4 N4 1.158(5) . ?
C119 C120 1.390(5) . ?
C119 C124 1.399(5) . ?
C104 C103 1.379(5) . ?
C104 C105 1.381(6) . ?
C104 H104 0.93 . ?
C207 C208 1.386(5) . ?
C207 C212 1.387(5) . ?
C101 C102 1.388(5) . ?
C101 C106 1.397(5) . ?
C102 C103 1.387(5) . ?
C102 H102 0.93 . ?
C9 H9 0.93 . ?
C205 C204 1.376(6) . ?
C205 C206 1.386(5) . ?
C205 H205 0.93 . ?
C201 C206 1.387(5) . ?
C201 C202 1.398(5) . ?
C112 C111 1.388(6) . ?
C112 H112 0.93 . ?
C00W C223 1.385(5) . ?
C00W C219 1.389(5) . ?
C00W H00W 0.93 . ?
C222 C223 1.377(6) . ?
C222 C221 1.383(6) . ?
C222 H222 0.93 . ?
C219 C220 1.398(5) . ?
C106 C105 1.383(5) . ?
C106 H106 0.93 . ?
C103 H103 0.93 . ?
C124 C123 1.379(5) . ?
C124 H124 0.93 . ?
C206 H206 0.93 . ?
C118 C117 1.380(5) . ?
C118 C113 1.396(5) . ?
C118 H118 0.93 . ?
C204 C203 1.381(6) . ?
C204 H204 0.93 . ?
C213 C214 1.384(5) . ?
C213 C218 1.389(5) . ?
C108 C109 1.380(5) . ?
C108 H108 0.93 . ?
C113 C114 1.399(5) . ?
C223 H223 0.93 . ?
C123 C122 1.372(6) . ?
C123 H123 0.93 . ?
C120 C121 1.382(5) . ?
C120 H120 0.93 . ?
C212 C211 1.389(5) . ?
C212 H212 0.93 . ?
C114 C115 1.383(5) . ?
C114 H114 0.93 . ?
C105 H105 0.93 . ?
C210 C211 1.374(6) . ?
C210 C209 1.381(6) . ?
C210 H210 0.93 . ?
C218 C217 1.375(5) . ?
C218 H218 0.93 . ?
C221 C220 1.387(5) . ?
C221 H221 0.93 . ?
C117 C116 1.377(5) . ?
C117 H117 0.93 . ?
C202 C203 1.375(6) . ?
C202 H202 0.93 . ?
C115 C116 1.388(5) . ?
C115 H115 0.93 . ?
C121 C122 1.391(6) . ?
C121 H121 0.93 . ?
C220 H220 0.93 . ?
C209 C208 1.384(5) . ?
C209 H209 0.93 . ?
C109 C110 1.381(6) . ?
C109 H109 0.93 . ?
C208 H208 0.93 . ?
C216 C215 1.375(6) . ?
C216 C217 1.380(6) . ?
C216 H216 0.93 . ?
C110 C111 1.371(6) . ?
C110 H110 0.93 . ?
C211 H211 0.93 . ?
C122 H122 0.93 . ?
C217 H217 0.93 . ?
C203 H203 0.93 . ?
C116 H116 0.93 . ?
C214 C215 1.395(6) . ?
C214 H214 0.93 . ?
O3S C3S 1.412(6) . ?
O3S H3S 0.82 . ?
C111 H111 0.93 . ?
C3S H3S1 0.96 . ?
C3S H3S2 0.96 . ?
C3S H3S3 0.96 . ?
C1S H1S1 0.96 . ?
C1S H1S2 0.96 . ?
C1S H1S3 0.96 . ?
C215 H215 0.93 . ?
C2S H2S1 0.96 . ?
C2S H2S2 0.96 . ?
C2S H2S3 0.96 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Re01 C4 100.11(15) . . ?
N1 Re01 C2 101.48(15) . . ?
C4 Re01 C2 158.31(13) . . ?
N1 Re01 C3 99.72(15) . . ?
C4 Re01 C3 87.59(13) . . ?
C2 Re01 C3 90.85(13) . . ?
N1 Re01 C5 101.54(15) . . ?
C4 Re01 C5 88.95(13) . . ?
C2 Re01 C5 84.70(13) . . ?
C3 Re01 C5 158.74(13) . . ?
N1 Re01 N6 177.60(14) . . ?
C4 Re01 N6 79.95(11) . . ?
C2 Re01 N6 78.57(10) . . ?
C3 Re01 N6 77.88(11) . . ?
C5 Re01 N6 80.86(11) . . ?
C101 P1 C113 108.12(15) . . ?
C101 P1 C107 111.29(16) . . ?
C113 P1 C107 107.63(15) . . ?
C101 P1 C119 109.37(16) . . ?
C113 P1 C119 111.19(16) . . ?
C107 P1 C119 109.23(16) . . ?
C201 P2 C213 109.92(16) . . ?
C201 P2 C219 109.82(16) . . ?
C213 P2 C219 108.51(16) . . ?
C201 P2 C207 107.79(16) . . ?
C213 P2 C207 108.69(16) . . ?
C219 P2 C207 112.10(15) . . ?
C6 N6 C10 117.6(3) . . ?
C6 N6 Re01 120.1(2) . . ?
C10 N6 Re01 122.2(2) . . ?
N2 C2 Re01 172.8(3) . . ?
N3 C3 Re01 176.2(3) . . ?
N6 C6 C7 122.8(3) . . ?
N6 C6 H6 118.6 . . ?
C7 C6 H6 118.6 . . ?
N5 C5 Re01 175.6(3) . . ?
C2S O2S H2S 109.5 . . ?
C108 C107 C112 119.9(3) . . ?
C108 C107 P1 120.9(2) . . ?
C112 C107 P1 119.2(3) . . ?
C9 C8 C7 117.3(3) . . ?
C9 C8 C11 121.6(3) . . ?
C7 C8 C11 121.0(3) . . ?
C6 C7 C8 119.8(3) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
N6 C10 C9 122.8(3) . . ?
N6 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
C12 C13 C11 120.9(3) . 2_567 ?
C12 C13 H13 119.6 . . ?
C11 C13 H13 119.6 2_567 . ?
C1S O1S H1S 109.5 . . ?
C13 C12 C11 120.0(3) . . ?
C13 C12 H12 120 . . ?
C11 C12 H12 120 . . ?
N4 C4 Re01 177.6(3) . . ?
C120 C119 C124 119.3(3) . . ?
C120 C119 P1 121.4(3) . . ?
C124 C119 P1 119.3(3) . . ?
C103 C104 C105 119.6(3) . . ?
C103 C104 H104 120.2 . . ?
C105 C104 H104 120.2 . . ?
C208 C207 C212 119.9(3) . . ?
C208 C207 P2 119.1(3) . . ?
C212 C207 P2 120.8(3) . . ?
C102 C101 C106 119.5(3) . . ?
C102 C101 P1 121.0(3) . . ?
C106 C101 P1 119.5(3) . . ?
C103 C102 C101 119.3(3) . . ?
C103 C102 H102 120.3 . . ?
C101 C102 H102 120.3 . . ?
C10 C9 C8 119.7(3) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C204 C205 C206 119.8(3) . . ?
C204 C205 H205 120.1 . . ?
C206 C205 H205 120.1 . . ?
C13 C11 C12 119.2(3) 2_567 . ?
C13 C11 C8 120.7(3) 2_567 . ?
C12 C11 C8 120.2(3) . . ?
C206 C201 C202 119.4(3) . . ?
C206 C201 P2 121.3(3) . . ?
C202 C201 P2 119.4(3) . . ?
C111 C112 C107 119.4(4) . . ?
C111 C112 H112 120.3 . . ?
C107 C112 H112 120.3 . . ?
C223 C00W C219 120.0(3) . . ?
C223 C00W H00W 120 . . ?
C219 C00W H00W 120 . . ?
C223 C222 C221 120.6(3) . . ?
C223 C222 H222 119.7 . . ?
C221 C222 H222 119.7 . . ?
C00W C219 C220 119.7(3) . . ?
C00W C219 P2 121.1(3) . . ?
C220 C219 P2 119.2(3) . . ?
C105 C106 C101 120.4(3) . . ?
C105 C106 H106 119.8 . . ?
C101 C106 H106 119.8 . . ?
C104 C103 C102 121.2(3) . . ?
C104 C103 H103 119.4 . . ?
C102 C103 H103 119.4 . . ?
C123 C124 C119 119.6(4) . . ?
C123 C124 H124 120.2 . . ?
C119 C124 H124 120.2 . . ?
C201 C206 C205 120.1(3) . . ?
C201 C206 H206 119.9 . . ?
C205 C206 H206 119.9 . . ?
C117 C118 C113 119.9(3) . . ?
C117 C118 H118 120 . . ?
C113 C118 H118 120 . . ?
C205 C204 C203 120.6(4) . . ?
C205 C204 H204 119.7 . . ?
C203 C204 H204 119.7 . . ?
C214 C213 C218 120.1(3) . . ?
C214 C213 P2 120.4(3) . . ?
C218 C213 P2 119.5(3) . . ?
C109 C108 C107 119.8(3) . . ?
C109 C108 H108 120.1 . . ?
C107 C108 H108 120.1 . . ?
C118 C113 C114 119.3(3) . . ?
C118 C113 P1 121.1(3) . . ?
C114 C113 P1 119.0(3) . . ?
C222 C223 C00W 120.1(3) . . ?
C222 C223 H223 119.9 . . ?
C00W C223 H223 119.9 . . ?
C122 C123 C124 121.0(4) . . ?
C122 C123 H123 119.5 . . ?
C124 C123 H123 119.5 . . ?
C121 C120 C119 120.3(4) . . ?
C121 C120 H120 119.8 . . ?
C119 C120 H120 119.8 . . ?
C211 C212 C207 119.4(4) . . ?
C211 C212 H212 120.3 . . ?
C207 C212 H212 120.3 . . ?
C115 C114 C113 120.1(3) . . ?
C115 C114 H114 119.9 . . ?
C113 C114 H114 119.9 . . ?
C104 C105 C106 120.0(4) . . ?
C104 C105 H105 120 . . ?
C106 C105 H105 120 . . ?
C211 C210 C209 120.3(4) . . ?
C211 C210 H210 119.8 . . ?
C209 C210 H210 119.8 . . ?
C217 C218 C213 120.0(4) . . ?
C217 C218 H218 120 . . ?
C213 C218 H218 120 . . ?
C222 C221 C220 119.8(4) . . ?
C222 C221 H221 120.1 . . ?
C220 C221 H221 120.1 . . ?
C116 C117 C118 120.6(3) . . ?
C116 C117 H117 119.7 . . ?
C118 C117 H117 119.7 . . ?
C203 C202 C201 120.1(3) . . ?
C203 C202 H202 120 . . ?
C201 C202 H202 120 . . ?
C114 C115 C116 119.9(3) . . ?
C114 C115 H115 120 . . ?
C116 C115 H115 120 . . ?
C120 C121 C122 119.9(4) . . ?
C120 C121 H121 120.1 . . ?
C122 C121 H121 120.1 . . ?
C221 C220 C219 119.8(3) . . ?
C221 C220 H220 120.1 . . ?
C219 C220 H220 120.1 . . ?
C210 C209 C208 119.7(4) . . ?
C210 C209 H209 120.2 . . ?
C208 C209 H209 120.2 . . ?
C110 C109 C108 120.3(4) . . ?
C110 C109 H109 119.9 . . ?
C108 C109 H109 119.9 . . ?
C209 C208 C207 120.2(4) . . ?
C209 C208 H208 119.9 . . ?
C207 C208 H208 119.9 . . ?
C215 C216 C217 120.2(4) . . ?
C215 C216 H216 119.9 . . ?
C217 C216 H216 119.9 . . ?
C111 C110 C109 120.4(4) . . ?
C111 C110 H110 119.8 . . ?
C109 C110 H110 119.8 . . ?
C210 C211 C212 120.4(4) . . ?
C210 C211 H211 119.8 . . ?
C212 C211 H211 119.8 . . ?
C123 C122 C121 119.8(4) . . ?
C123 C122 H122 120.1 . . ?
C121 C122 H122 120.1 . . ?
C218 C217 C216 120.2(4) . . ?
C218 C217 H217 119.9 . . ?
C216 C217 H217 119.9 . . ?
C202 C203 C204 120.0(4) . . ?
C202 C203 H203 120 . . ?
C204 C203 H203 120 . . ?
C117 C116 C115 120.1(3) . . ?
C117 C116 H116 119.9 . . ?
C115 C116 H116 119.9 . . ?
C213 C214 C215 119.3(4) . . ?
C213 C214 H214 120.4 . . ?
C215 C214 H214 120.4 . . ?
C3S O3S H3S 109.5 . . ?
C110 C111 C112 120.3(4) . . ?
C110 C111 H111 119.8 . . ?
C112 C111 H111 119.8 . . ?
O3S C3S H3S1 109.5 . . ?
O3S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
O3S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C216 C215 C214 120.2(4) . . ?
C216 C215 H215 119.9 . . ?
C214 C215 H215 119.9 . . ?
O2S C2S H2S1 109.5 . . ?
O2S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
O2S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?



# END of CIF
####################################################################### 
# 
# 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_Re2-bpb_260K
_database_code_depnum_ccdc_archive 'CCDC 2329326'
loop_
_audit_author_name
_audit_author_address
'Michal Liberka'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2024-09-13 deposited with the CCDC.	2024-10-02 downloaded from the CCDC.
;

_audit_creation_date             2022-03-06T16:36:40-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C24 H12 N12 Re2, 4(C24 H20 P), 6(C H4 O)'
_chemical_formula_sum            'C126 H116 N12 O6 P4 Re2'
_chemical_formula_weight         2390.61

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3477(4)
_cell_length_b                   12.1984(4)
_cell_length_c                   23.7456(9)
_cell_angle_alpha                104.6500(10)
_cell_angle_beta                 94.3200(10)
_cell_angle_gamma                101.0150(10)
_cell_volume                     2822.20(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    260(2)
_cell_measurement_reflns_used    48275
_cell_measurement_theta_min      2.519
_cell_measurement_theta_max      25.682
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.3
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1214

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.26
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5001
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      260(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.1065
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_number            48275
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.519
_diffrn_reflns_theta_max         25.682
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             10717
_reflns_number_gt                9495
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'APEX4 (Bruker, 2021)'
_computing_cell_refinement       'SAINT (Bruker, 2021)'
_computing_data_reduction        'SAINT (Bruker, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 2021.1.0 (Macrae, 2020)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²+1.9004P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10717
_refine_ls_number_parameters     682
_refine_ls_number_restraints     12
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.0978
_refine_ls_wR_factor_gt          0.095
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_restrained_S_all      1.11
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.309
_refine_diff_density_min         -1.15
_refine_diff_density_rms         0.093

# start Validation Reply Form 
_vrf_PLAT420_Re2-bpb_260K        
;
RESPONSE: It is difficult to locate hydrogen atoms accurately using X-ray data
because these atoms have low scattering power, which makes the exact 
determination of the O-H bond direction very difficult. It is even more
complicated, due to the weak interactions between methanol molecules and 
tetraphenylphosphonium cations.
;
# end Validation Reply Form

# start Validation Reply Form 
_vrf_PLAT910_Re2-bpb_260K        
;
RESPONSE: Missing reflections below Theta(Min) correspond to hkl values for
reflections that the intensity is strongly affected by the X-ray beam.
;
# end Validation Reply Form

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.231 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re01 Re 0.56936(2) 0.79848(2) 0.24610(2) 0.03774(7) Uani 1 1 d . . . . .
P1 P 0.09178(10) 0.23592(9) 0.11185(5) 0.0364(2) Uani 1 1 d . . . . .
P2 P 0.78744(10) 0.61952(10) 0.57703(5) 0.0416(2) Uani 1 1 d . . . . .
N6 N 0.7095(3) 0.7055(3) 0.17544(14) 0.0360(7) Uani 1 1 d . . . . .
C5 C 0.4297(4) 0.7228(4) 0.1710(2) 0.0443(10) Uani 1 1 d . . . . .
C9 C 0.7345(3) 0.5420(3) 0.10038(16) 0.0333(8) Uani 1 1 d . . . . .
H9 H 0.699469 0.46598 0.078186 0.04 Uiso 1 1 calc R U . . .
C10 C 0.6666(3) 0.5960(3) 0.14261(17) 0.0342(8) Uani 1 1 d . . . . .
H10 H 0.586317 0.554122 0.148689 0.041 Uiso 1 1 calc R U . . .
C4 C 0.5549(4) 0.6364(4) 0.26372(18) 0.0462(10) Uani 1 1 d . . . . .
C8 C 0.8564(3) 0.6015(3) 0.09089(16) 0.0318(8) Uani 1 1 d . . . . .
C12 C 0.8634(3) 0.4796(4) -0.00965(17) 0.0342(8) Uani 1 1 d . . . . .
H12 H 0.771276 0.466137 -0.016275 0.041 Uiso 1 1 calc R U . . .
C107 C 0.0897(4) 0.3668(4) 0.16724(17) 0.0394(9) Uani 1 1 d . . . . .
C6 C 0.8275(4) 0.7626(4) 0.16688(18) 0.0415(9) Uani 1 1 d . . . . .
H6 H 0.860129 0.838503 0.189762 0.05 Uiso 1 1 calc R U . . .
C7 C 0.9030(4) 0.7144(4) 0.12582(18) 0.0390(9) Uani 1 1 d . . . . .
H7 H 0.984471 0.757203 0.121611 0.047 Uiso 1 1 calc R U . . .
C13 C 0.9320(3) 0.4315(4) -0.05402(17) 0.0335(8) Uani 1 1 d . . . . .
H13 H 0.886 0.385422 -0.089982 0.04 Uiso 1 1 calc R U . . .
C113 C -0.0719(4) 0.1846(3) 0.07060(18) 0.0377(9) Uani 1 1 d . . . . .
N4 N 0.5503(5) 0.5461(4) 0.27155(18) 0.0653(12) Uani 1 1 d . . . . .
C11 C 0.9299(3) 0.5477(3) 0.04460(16) 0.0319(8) Uani 1 1 d . . . . .
C119 C 0.2091(4) 0.2631(4) 0.06225(18) 0.0397(9) Uani 1 1 d . . . . .
C114 C -0.1741(4) 0.1203(4) 0.09171(19) 0.0431(10) Uani 1 1 d . . . . .
H114 H -0.156444 0.094418 0.124528 0.052 Uiso 1 1 calc R U . . .
C124 C 0.3029(4) 0.3671(4) 0.07500(19) 0.0419(9) Uani 1 1 d . . . . .
H124 H 0.303957 0.425368 0.109081 0.05 Uiso 1 1 calc R U . . .
C122 C 0.3943(5) 0.2986(5) -0.0141(2) 0.0531(12) Uani 1 1 d . . . . .
H122 H 0.457571 0.309801 -0.039095 0.064 Uiso 1 1 calc R U . . .
C2 C 0.6255(4) 0.9343(4) 0.20709(19) 0.0436(10) Uani 1 1 d . . . . .
N5 N 0.3629(4) 0.6818(4) 0.1263(2) 0.0699(13) Uani 1 1 d . . . . .
C201 C 0.8084(4) 0.6311(4) 0.5041(2) 0.0466(10) Uani 1 1 d . . . . .
C123 C 0.3947(4) 0.3836(5) 0.0368(2) 0.0491(11) Uani 1 1 d . . . . .
H123 H 0.457643 0.453044 0.045602 0.059 Uiso 1 1 calc R U . . .
C108 C 0.2011(5) 0.4193(5) 0.2088(2) 0.0541(12) Uani 1 1 d . . . . .
H108 H 0.273381 0.384391 0.209807 0.065 Uiso 1 1 calc R U . . .
C101 C 0.1361(4) 0.1308(4) 0.14654(18) 0.0418(9) Uani 1 1 d . . . . .
C214 C 0.6201(5) 0.4361(4) 0.60230(19) 0.0510(11) Uani 1 1 d . . . . .
H214 H 0.581508 0.491717 0.625212 0.061 Uiso 1 1 calc R U . . .
C112 C -0.0198(5) 0.4168(4) 0.16831(19) 0.0486(11) Uani 1 1 d . . . . .
H112 H -0.094613 0.381317 0.140877 0.058 Uiso 1 1 calc R U . . .
C3 C 0.7558(6) 0.8548(4) 0.2983(2) 0.0559(13) Uani 1 1 d . . . . .
C213 C 0.7241(4) 0.4698(4) 0.5717(2) 0.0453(10) Uani 1 1 d . . . . .
C118 C -0.0995(4) 0.2233(4) 0.02189(19) 0.0466(10) Uani 1 1 d . . . . .
H118 H -0.031803 0.266925 0.007987 0.056 Uiso 1 1 calc R U . . .
C219 C 0.9407(4) 0.6704(4) 0.62534(19) 0.0442(10) Uani 1 1 d . . . . .
C220 C 1.0034(5) 0.5944(4) 0.6461(2) 0.0561(12) Uani 1 1 d . . . . .
H220 H 0.967032 0.515059 0.634031 0.067 Uiso 1 1 calc R U . . .
N2 N 0.6593(5) 1.0054(4) 0.1845(2) 0.0681(12) Uani 1 1 d . . . . .
C207 C 0.6732(4) 0.7046(4) 0.6065(2) 0.0455(10) Uani 1 1 d . . . . .
C215 C 0.5751(5) 0.3201(5) 0.5984(2) 0.0619(13) Uani 1 1 d . . . . .
H215 H 0.504863 0.297408 0.618207 0.074 Uiso 1 1 calc R U . . .
C102 C 0.0741(5) 0.1108(5) 0.1941(2) 0.0515(11) Uani 1 1 d . . . . .
H102 H 0.011871 0.15295 0.208398 0.062 Uiso 1 1 calc R U . . .
C103 C 0.1055(5) 0.0280(5) 0.2202(2) 0.0614(13) Uani 1 1 d . . . . .
H103 H 0.06166 0.012574 0.251011 0.074 Uiso 1 1 calc R U . . .
C115 C -0.3020(4) 0.0955(4) 0.0630(2) 0.0516(11) Uani 1 1 d . . . . .
H115 H -0.370819 0.05324 0.077016 0.062 Uiso 1 1 calc R U . . .
C120 C 0.2079(5) 0.1777(4) 0.0101(2) 0.0521(11) Uani 1 1 d . . . . .
H120 H 0.145475 0.107889 0.000863 0.062 Uiso 1 1 calc R U . . .
C121 C 0.2997(5) 0.1975(5) -0.0275(2) 0.0546(12) Uani 1 1 d . . . . .
H121 H 0.297215 0.141135 -0.062556 0.066 Uiso 1 1 calc R U . . .
C216 C 0.6335(6) 0.2377(5) 0.5654(3) 0.0718(16) Uani 1 1 d . . . . .
H216 H 0.602743 0.15971 0.563169 0.086 Uiso 1 1 calc R U . . .
C222 C 1.1751(5) 0.7553(5) 0.7016(2) 0.0616(13) Uani 1 1 d . . . . .
H222 H 1.25439 0.783388 0.726892 0.074 Uiso 1 1 calc R U . . .
N3 N 0.8584(5) 0.8839(5) 0.3254(2) 0.0870(17) Uani 1 1 d . . . . .
C106 C 0.2333(5) 0.0704(4) 0.1274(2) 0.0530(11) Uani 1 1 d . . . . .
H106 H 0.276766 0.084494 0.096271 0.064 Uiso 1 1 calc R U . . .
C221 C 1.1194(5) 0.6365(5) 0.6846(2) 0.0629(13) Uani 1 1 d . . . . .
H221 H 1.1602 0.585868 0.699221 0.076 Uiso 1 1 calc R U . . .
C111 C -0.0180(6) 0.5197(5) 0.2102(2) 0.0608(13) Uani 1 1 d . . . . .
H111 H -0.092451 0.552178 0.211647 0.073 Uiso 1 1 calc R U . . .
C117 C -0.2298(5) 0.1962(4) -0.0063(2) 0.0565(12) Uani 1 1 d . . . . .
H117 H -0.24938 0.221441 -0.039085 0.068 Uiso 1 1 calc R U . . .
C224 C 0.9974(5) 0.7897(4) 0.6437(2) 0.0566(12) Uani 1 1 d . . . . .
H224 H 0.956324 0.841661 0.630515 0.068 Uiso 1 1 calc R U . . .
C212 C 0.6636(5) 0.7312(5) 0.6663(2) 0.0652(14) Uani 1 1 d . . . . .
H212 H 0.715355 0.703243 0.690819 0.078 Uiso 1 1 calc R U . . .
C202 C 0.9048(5) 0.7181(5) 0.4948(2) 0.0613(13) Uani 1 1 d . . . . .
H202 H 0.964766 0.768569 0.525965 0.074 Uiso 1 1 calc R U . . .
C218 C 0.7819(5) 0.3859(5) 0.5385(3) 0.0693(15) Uani 1 1 d . . . . .
H218 H 0.851116 0.407422 0.517917 0.083 Uiso 1 1 calc R U . . .
C206 C 0.7214(5) 0.5575(6) 0.4571(2) 0.0661(15) Uani 1 1 d . . . . .
H206 H 0.655704 0.499941 0.46346 0.079 Uiso 1 1 calc R U . . .
C223 C 1.1155(5) 0.8297(5) 0.6818(2) 0.0657(14) Uani 1 1 d . . . . .
H223 H 1.153631 0.908749 0.693763 0.079 Uiso 1 1 calc R U . . .
C104 C 0.2007(6) -0.0315(4) 0.2009(2) 0.0629(14) Uani 1 1 d . . . . .
H104 H 0.221898 -0.086263 0.218965 0.075 Uiso 1 1 calc R U . . .
C110 C 0.0955(6) 0.5739(5) 0.2498(2) 0.0677(15) Uani 1 1 d . . . . .
H110 H 0.097713 0.643983 0.277272 0.081 Uiso 1 1 calc R U . . .
C211 C 0.5774(6) 0.7989(6) 0.6892(3) 0.0794(18) Uani 1 1 d . . . . .
H211 H 0.571199 0.816565 0.729274 0.095 Uiso 1 1 calc R U . . .
C105 C 0.2653(6) -0.0103(5) 0.1545(3) 0.0696(15) Uani 1 1 d . . . . .
H105 H 0.330252 -0.050351 0.141589 0.084 Uiso 1 1 calc R U . . .
C116 C -0.3286(5) 0.1320(4) 0.0150(2) 0.0538(12) Uani 1 1 d . . . . .
H116 H -0.415129 0.113202 -0.003893 0.065 Uiso 1 1 calc R U . . .
C109 C 0.2022(5) 0.5260(5) 0.2490(2) 0.0662(15) Uani 1 1 d . . . . .
H109 H 0.277945 0.564164 0.275521 0.079 Uiso 1 1 calc R U . . .
C204 C 0.8240(6) 0.6556(6) 0.3923(3) 0.0752(18) Uani 1 1 d . . . . .
H204 H 0.828584 0.66525 0.354832 0.09 Uiso 1 1 calc R U . . .
C210 C 0.5012(6) 0.8402(6) 0.6535(3) 0.084(2) Uani 1 1 d . . . . .
H210 H 0.443689 0.886373 0.66924 0.101 Uiso 1 1 calc R U . . .
C208 C 0.5938(5) 0.7455(5) 0.5705(3) 0.0650(14) Uani 1 1 d . . . . .
H208 H 0.597575 0.726934 0.53028 0.078 Uiso 1 1 calc R U . . .
C217 C 0.7366(6) 0.2697(5) 0.5359(3) 0.0836(19) Uani 1 1 d . . . . .
H217 H 0.776291 0.213623 0.514054 0.1 Uiso 1 1 calc R U . . .
C203 C 0.9100(6) 0.7283(6) 0.4384(3) 0.0758(17) Uani 1 1 d . . . . .
H203 H 0.974287 0.786672 0.431829 0.091 Uiso 1 1 calc R U . . .
C205 C 0.7295(6) 0.5672(7) 0.4012(2) 0.0808(19) Uani 1 1 d . . . . .
H205 H 0.672227 0.514966 0.369675 0.097 Uiso 1 1 calc R U . . .
C209 C 0.5093(6) 0.8137(6) 0.5947(3) 0.088(2) Uani 1 1 d . . . . .
H209 H 0.457142 0.842169 0.570628 0.105 Uiso 1 1 calc R U . . .
N1 N 0.4782(5) 0.8551(4) 0.2944(2) 0.0727(13) Uani 1 1 d . . . . .
C1S C 1.1921(8) 0.9311(9) 0.3584(4) 0.114(3) Uani 1 1 d . . . A 1
H1S1 H 1.236769 0.988762 0.341346 0.171 Uiso 1 1 calc R U . A 1
H1S2 H 1.141976 0.865942 0.327837 0.171 Uiso 1 1 calc R U . A 1
H1S3 H 1.256482 0.905926 0.380593 0.171 Uiso 1 1 calc R U . A 1
O1S O 1.1068(6) 0.9782(7) 0.3954(3) 0.139(2) Uani 1 1 d . . . A 1
H1S H 1.030083 0.954292 0.379135 0.208 Uiso 1 1 calc R U . A 1
C2S C 0.5747(7) 0.2849(7) 0.1699(3) 0.095(2) Uani 1 1 d . . . B 2
H2S1 H 0.65862 0.331953 0.190104 0.142 Uiso 1 1 calc R U . B 2
H2S2 H 0.564326 0.291638 0.13043 0.142 Uiso 1 1 calc R U . B 2
H2S3 H 0.571552 0.205324 0.168948 0.142 Uiso 1 1 calc R U . B 2
O2S O 0.4753(6) 0.3214(6) 0.1982(3) 0.145(3) Uani 1 1 d . . . B 2
H2S H 0.506976 0.371438 0.22886 0.218 Uiso 1 1 calc R U . B 2
C3S C 0.8339(15) 1.0193(14) 0.4735(6) 0.212(6) Uani 1 1 d . U . C 3
H3S1 H 0.85241 1.084569 0.457414 0.318 Uiso 1 1 calc R U . C 3
H3S2 H 0.895307 0.970398 0.462168 0.318 Uiso 1 1 calc R U . C 3
H3S3 H 0.843059 1.046409 0.51552 0.318 Uiso 1 1 calc R U . C 3
O3S O 0.7073(12) 0.9577(13) 0.4526(5) 0.234(4) Uani 1 1 d . U . C 3
H3S H 0.667647 0.948028 0.480206 0.351 Uiso 1 1 calc R U . C 3



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re01 N1 1.641(4) . ?
Re01 C5 2.095(5) . ?
Re01 C2 2.104(5) . ?
Re01 C4 2.102(5) . ?
Re01 C3 2.106(5) . ?
Re01 N6 2.497(3) . ?
P1 C119 1.797(4) . ?
P1 C107 1.798(4) . ?
P1 C101 1.799(4) . ?
P1 C113 1.804(4) . ?
P2 C207 1.787(4) . ?
P2 C213 1.787(5) . ?
P2 C219 1.790(4) . ?
P2 C201 1.800(4) . ?
N6 C10 1.336(5) . ?
N6 C6 1.342(5) . ?
C5 N5 1.160(6) . ?
C9 C10 1.372(5) . ?
C9 C8 1.394(5) . ?
C9 H9 0.93 . ?
C10 H10 0.93 . ?
C4 N4 1.155(6) . ?
C8 C7 1.387(6) . ?
C8 C11 1.474(5) . ?
C12 C13 1.385(5) . ?
C12 C11 1.389(5) . ?
C12 H12 0.93 . ?
C107 C112 1.384(6) . ?
C107 C108 1.393(6) . ?
C6 C7 1.381(6) . ?
C6 H6 0.93 . ?
C7 H7 0.93 . ?
C13 C11 1.393(5) 2_765 ?
C13 H13 0.93 . ?
C113 C118 1.385(6) . ?
C113 C114 1.395(6) . ?
C119 C124 1.391(6) . ?
C119 C120 1.399(6) . ?
C114 C115 1.384(6) . ?
C114 H114 0.93 . ?
C124 C123 1.384(6) . ?
C124 H124 0.93 . ?
C122 C121 1.369(7) . ?
C122 C123 1.379(7) . ?
C122 H122 0.93 . ?
C2 N2 1.145(6) . ?
C201 C206 1.376(7) . ?
C201 C202 1.383(7) . ?
C123 H123 0.93 . ?
C108 C109 1.405(8) . ?
C108 H108 0.93 . ?
C101 C102 1.391(6) . ?
C101 C106 1.394(6) . ?
C214 C215 1.381(7) . ?
C214 C213 1.398(6) . ?
C214 H214 0.93 . ?
C112 C111 1.386(7) . ?
C112 H112 0.93 . ?
C3 N3 1.142(6) . ?
C213 C218 1.388(7) . ?
C118 C117 1.399(6) . ?
C118 H118 0.93 . ?
C219 C220 1.393(7) . ?
C219 C224 1.402(7) . ?
C220 C221 1.379(7) . ?
C220 H220 0.93 . ?
C207 C208 1.385(7) . ?
C207 C212 1.389(7) . ?
C215 C216 1.377(8) . ?
C215 H215 0.93 . ?
C102 C103 1.387(7) . ?
C102 H102 0.93 . ?
C103 C104 1.371(7) . ?
C103 H103 0.93 . ?
C115 C116 1.352(7) . ?
C115 H115 0.93 . ?
C120 C121 1.382(6) . ?
C120 H120 0.93 . ?
C121 H121 0.93 . ?
C216 C217 1.369(9) . ?
C216 H216 0.93 . ?
C222 C223 1.347(8) . ?
C222 C221 1.395(8) . ?
C222 H222 0.93 . ?
C106 C105 1.379(7) . ?
C106 H106 0.93 . ?
C221 H221 0.93 . ?
C111 C110 1.388(8) . ?
C111 H111 0.93 . ?
C117 C116 1.373(7) . ?
C117 H117 0.93 . ?
C224 C223 1.389(7) . ?
C224 H224 0.93 . ?
C212 C211 1.380(8) . ?
C212 H212 0.93 . ?
C202 C203 1.381(8) . ?
C202 H202 0.93 . ?
C218 C217 1.389(8) . ?
C218 H218 0.93 . ?
C206 C205 1.369(7) . ?
C206 H206 0.93 . ?
C223 H223 0.93 . ?
C104 C105 1.384(8) . ?
C104 H104 0.93 . ?
C110 C109 1.343(8) . ?
C110 H110 0.93 . ?
C211 C210 1.365(10) . ?
C211 H211 0.93 . ?
C105 H105 0.93 . ?
C116 H116 0.93 . ?
C109 H109 0.93 . ?
C204 C203 1.355(9) . ?
C204 C205 1.381(9) . ?
C204 H204 0.93 . ?
C210 C209 1.364(9) . ?
C210 H210 0.93 . ?
C208 C209 1.379(8) . ?
C208 H208 0.93 . ?
C217 H217 0.93 . ?
C203 H203 0.93 . ?
C205 H205 0.93 . ?
C209 H209 0.93 . ?
C1S O1S 1.391(9) . ?
C1S H1S1 0.96 . ?
C1S H1S2 0.96 . ?
C1S H1S3 0.96 . ?
O1S H1S 0.82 . ?
C2S O2S 1.355(7) . ?
C2S H2S1 0.96 . ?
C2S H2S2 0.96 . ?
C2S H2S3 0.96 . ?
O2S H2S 0.82 . ?
C3S O3S 1.365(15) . ?
C3S H3S1 0.96 . ?
C3S H3S2 0.96 . ?
C3S H3S3 0.96 . ?
O3S H3S 0.82 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Re01 C5 102.1(2) . . ?
N1 Re01 C2 101.4(2) . . ?
C5 Re01 C2 85.45(17) . . ?
N1 Re01 C4 99.0(2) . . ?
C5 Re01 C4 90.58(18) . . ?
C2 Re01 C4 159.68(17) . . ?
N1 Re01 C3 99.1(2) . . ?
C5 Re01 C3 158.69(19) . . ?
C2 Re01 C3 88.13(17) . . ?
C4 Re01 C3 88.43(18) . . ?
N1 Re01 N6 177.20(19) . . ?
C5 Re01 N6 79.03(13) . . ?
C2 Re01 N6 81.27(14) . . ?
C4 Re01 N6 78.41(14) . . ?
C3 Re01 N6 79.92(16) . . ?
C119 P1 C107 111.3(2) . . ?
C119 P1 C101 109.1(2) . . ?
C107 P1 C101 109.3(2) . . ?
C119 P1 C113 108.38(19) . . ?
C107 P1 C113 107.32(19) . . ?
C101 P1 C113 111.51(19) . . ?
C207 P2 C213 110.4(2) . . ?
C207 P2 C219 108.1(2) . . ?
C213 P2 C219 109.5(2) . . ?
C207 P2 C201 109.4(2) . . ?
C213 P2 C201 107.5(2) . . ?
C219 P2 C201 112.0(2) . . ?
C10 N6 C6 116.8(3) . . ?
C10 N6 Re01 120.5(2) . . ?
C6 N6 Re01 122.6(3) . . ?
N5 C5 Re01 173.2(4) . . ?
C10 C9 C8 119.7(4) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
N6 C10 C9 123.5(3) . . ?
N6 C10 H10 118.2 . . ?
C9 C10 H10 118.2 . . ?
N4 C4 Re01 177.1(4) . . ?
C7 C8 C9 117.0(3) . . ?
C7 C8 C11 121.7(3) . . ?
C9 C8 C11 121.2(3) . . ?
C13 C12 C11 121.1(3) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C112 C107 C108 119.9(4) . . ?
C112 C107 P1 120.9(3) . . ?
C108 C107 P1 119.2(3) . . ?
N6 C6 C7 123.3(4) . . ?
N6 C6 H6 118.3 . . ?
C7 C6 H6 118.3 . . ?
C6 C7 C8 119.5(3) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C12 C13 C11 119.7(4) . 2_765 ?
C12 C13 H13 120.1 . . ?
C11 C13 H13 120.1 2_765 . ?
C118 C113 C114 120.0(4) . . ?
C118 C113 P1 118.8(3) . . ?
C114 C113 P1 120.6(3) . . ?
C12 C11 C13 119.2(3) . 2_765 ?
C12 C11 C8 120.6(3) . . ?
C13 C11 C8 120.1(3) 2_765 . ?
C124 C119 C120 119.0(4) . . ?
C124 C119 P1 121.3(3) . . ?
C120 C119 P1 119.7(3) . . ?
C115 C114 C113 118.9(4) . . ?
C115 C114 H114 120.5 . . ?
C113 C114 H114 120.5 . . ?
C123 C124 C119 119.8(4) . . ?
C123 C124 H124 120.1 . . ?
C119 C124 H124 120.1 . . ?
C121 C122 C123 119.3(4) . . ?
C121 C122 H122 120.3 . . ?
C123 C122 H122 120.3 . . ?
N2 C2 Re01 177.1(4) . . ?
C206 C201 C202 119.4(5) . . ?
C206 C201 P2 119.5(4) . . ?
C202 C201 P2 121.0(4) . . ?
C122 C123 C124 121.0(5) . . ?
C122 C123 H123 119.5 . . ?
C124 C123 H123 119.5 . . ?
C107 C108 C109 118.6(5) . . ?
C107 C108 H108 120.7 . . ?
C109 C108 H108 120.7 . . ?
C102 C101 C106 119.2(4) . . ?
C102 C101 P1 119.5(3) . . ?
C106 C101 P1 121.3(3) . . ?
C215 C214 C213 119.8(5) . . ?
C215 C214 H214 120.1 . . ?
C213 C214 H214 120.1 . . ?
C107 C112 C111 120.2(4) . . ?
C107 C112 H112 119.9 . . ?
C111 C112 H112 119.9 . . ?
N3 C3 Re01 178.1(5) . . ?
C218 C213 C214 119.3(5) . . ?
C218 C213 P2 119.7(4) . . ?
C214 C213 P2 120.9(4) . . ?
C113 C118 C117 119.6(4) . . ?
C113 C118 H118 120.2 . . ?
C117 C118 H118 120.2 . . ?
C220 C219 C224 119.1(4) . . ?
C220 C219 P2 121.4(4) . . ?
C224 C219 P2 119.4(4) . . ?
C221 C220 C219 120.2(5) . . ?
C221 C220 H220 119.9 . . ?
C219 C220 H220 119.9 . . ?
C208 C207 C212 119.2(5) . . ?
C208 C207 P2 120.8(4) . . ?
C212 C207 P2 120.0(4) . . ?
C216 C215 C214 120.3(5) . . ?
C216 C215 H215 119.8 . . ?
C214 C215 H215 119.8 . . ?
C101 C102 C103 119.7(5) . . ?
C101 C102 H102 120.1 . . ?
C103 C102 H102 120.1 . . ?
C104 C103 C102 120.6(5) . . ?
C104 C103 H103 119.7 . . ?
C102 C103 H103 119.7 . . ?
C116 C115 C114 121.0(4) . . ?
C116 C115 H115 119.5 . . ?
C114 C115 H115 119.5 . . ?
C121 C120 C119 119.8(5) . . ?
C121 C120 H120 120.1 . . ?
C119 C120 H120 120.1 . . ?
C122 C121 C120 121.0(5) . . ?
C122 C121 H121 119.5 . . ?
C120 C121 H121 119.5 . . ?
C217 C216 C215 120.5(5) . . ?
C217 C216 H216 119.8 . . ?
C215 C216 H216 119.8 . . ?
C223 C222 C221 120.7(5) . . ?
C223 C222 H222 119.6 . . ?
C221 C222 H222 119.6 . . ?
C105 C106 C101 120.4(5) . . ?
C105 C106 H106 119.8 . . ?
C101 C106 H106 119.8 . . ?
C220 C221 C222 119.7(5) . . ?
C220 C221 H221 120.2 . . ?
C222 C221 H221 120.2 . . ?
C110 C111 C112 119.5(5) . . ?
C110 C111 H111 120.2 . . ?
C112 C111 H111 120.2 . . ?
C116 C117 C118 119.4(5) . . ?
C116 C117 H117 120.3 . . ?
C118 C117 H117 120.3 . . ?
C223 C224 C219 119.6(5) . . ?
C223 C224 H224 120.2 . . ?
C219 C224 H224 120.2 . . ?
C211 C212 C207 120.0(6) . . ?
C211 C212 H212 120 . . ?
C207 C212 H212 120 . . ?
C201 C202 C203 118.5(6) . . ?
C201 C202 H202 120.7 . . ?
C203 C202 H202 120.7 . . ?
C217 C218 C213 120.1(5) . . ?
C217 C218 H218 120 . . ?
C213 C218 H218 120 . . ?
C201 C206 C205 121.4(6) . . ?
C201 C206 H206 119.3 . . ?
C205 C206 H206 119.3 . . ?
C222 C223 C224 120.7(5) . . ?
C222 C223 H223 119.7 . . ?
C224 C223 H223 119.7 . . ?
C103 C104 C105 120.1(5) . . ?
C103 C104 H104 120 . . ?
C105 C104 H104 120 . . ?
C109 C110 C111 120.7(5) . . ?
C109 C110 H110 119.7 . . ?
C111 C110 H110 119.7 . . ?
C210 C211 C212 120.3(6) . . ?
C210 C211 H211 119.8 . . ?
C212 C211 H211 119.8 . . ?
C106 C105 C104 119.9(5) . . ?
C106 C105 H105 120 . . ?
C104 C105 H105 120 . . ?
C115 C116 C117 121.0(4) . . ?
C115 C116 H116 119.5 . . ?
C117 C116 H116 119.5 . . ?
C110 C109 C108 121.0(5) . . ?
C110 C109 H109 119.5 . . ?
C108 C109 H109 119.5 . . ?
C203 C204 C205 119.7(5) . . ?
C203 C204 H204 120.1 . . ?
C205 C204 H204 120.1 . . ?
C211 C210 C209 119.9(6) . . ?
C211 C210 H210 120 . . ?
C209 C210 H210 120 . . ?
C209 C208 C207 119.5(6) . . ?
C209 C208 H208 120.2 . . ?
C207 C208 H208 120.2 . . ?
C216 C217 C218 120.0(6) . . ?
C216 C217 H217 120 . . ?
C218 C217 H217 120 . . ?
C204 C203 C202 121.8(6) . . ?
C204 C203 H203 119.1 . . ?
C202 C203 H203 119.1 . . ?
C204 C205 C206 119.0(6) . . ?
C204 C205 H205 120.5 . . ?
C206 C205 H205 120.5 . . ?
C208 C209 C210 121.0(6) . . ?
C208 C209 H209 119.5 . . ?
C210 C209 H209 119.5 . . ?
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C1S O1S H1S 109.5 . . ?
O2S C2S H2S1 109.5 . . ?
O2S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
O2S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C2S O2S H2S 109.5 . . ?
O3S C3S H3S1 109.5 . . ?
O3S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
O3S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
C3S O3S H3S 109.5 . . ?



# END of CIF
####################################################################### 
# 
# 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_Re2-bpbp_100K
_database_code_depnum_ccdc_archive 'CCDC 2329329'
loop_
_audit_author_name
_audit_author_address
'Michal Liberka'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2024-09-13 deposited with the CCDC.	2024-10-02 downloaded from the CCDC.
;

_audit_creation_date             2022-08-12T13:44:27-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C30 H16 N12 Re2, 4(C24 H20 P), 6(C H4 O)'
_chemical_formula_sum            'C132 H120 N12 O6 P4 Re2'
_chemical_formula_weight         2466.70

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_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                   15.8830(4)
_cell_length_b                   22.6871(5)
_cell_length_c                   16.5837(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.2840(10)
_cell_angle_gamma                90
_cell_volume                     5736.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    44976
_cell_measurement_theta_min      2.238
_cell_measurement_theta_max      25.682
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2508

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.227
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6649
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_number            44976
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.238
_diffrn_reflns_theta_max         25.682
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             10889
_reflns_number_gt                8487
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'APEX4 (Bruker, 2021)'
_computing_cell_refinement       'SAINT (Bruker, 2021)'
_computing_data_reduction        'SAINT (Bruker, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 2021.1.0 (Macrae, 2020)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0288P)²+10.5916P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10889
_refine_ls_number_parameters     775
_refine_ls_number_restraints     56
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.0836
_refine_ls_wR_factor_gt          0.0772
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.03
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.552
_refine_diff_density_min         -0.89
_refine_diff_density_rms         0.105

# start Validation Reply Form 
_vrf_PLAT420_Re2-bpbp_100K       
;
RESPONSE: It is difficult to locate hydrogen atoms accurately using X-ray data
because these atoms have low scattering power, which makes the exact 
determination of the O-H bond direction very difficult. It is even more
complicated, due to the weak interactions between methanol molecules and
tetraphenylphosphonium cations.
;
# end Validation Reply Form

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.231 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.50483(2) 0.80434(2) 0.25833(2) 0.02021(6) Uani 1 1 d . . . . .
P2 P 0.04086(8) 0.67581(5) 0.23291(7) 0.0257(3) Uani 1 1 d . . . . .
P1 P 0.64601(8) 0.53671(6) 0.76169(8) 0.0326(3) Uani 1 1 d . . . . .
N6 N 0.6284(2) 0.73510(15) 0.3235(2) 0.0213(8) Uani 1 1 d . . . . .
N3 N 0.4859(3) 0.71791(19) 0.0967(2) 0.0376(11) Uani 1 1 d . . . . .
N4 N 0.6617(3) 0.87651(17) 0.2103(2) 0.0292(9) Uani 1 1 d . . . . .
C9 C 0.7756(3) 0.71488(18) 0.4068(3) 0.0231(10) Uani 1 1 d . . . . .
H9 H 0.828134 0.729475 0.441185 0.028 Uiso 1 1 calc R U . . .
N5 N 0.5794(3) 0.86482(19) 0.4420(2) 0.0439(12) Uani 1 1 d . . . . .
C3 C 0.4915(3) 0.7481(2) 0.1540(3) 0.0265(11) Uani 1 1 d . . . . .
C4 C 0.6060(3) 0.85029(19) 0.2255(2) 0.0216(10) Uani 1 1 d . . . . .
C5 C 0.5518(3) 0.8436(2) 0.3770(3) 0.0270(11) Uani 1 1 d . . . . .
C219 C 0.0892(3) 0.72704(19) 0.1769(2) 0.0207(9) Uani 1 1 d . . . . .
C8 C 0.7669(3) 0.65497(19) 0.3882(3) 0.0226(10) Uani 1 1 d . . . . .
C10 C 0.7062(3) 0.75269(19) 0.3741(3) 0.0242(10) Uani 1 1 d . . . . .
H10 H 0.713677 0.792464 0.387811 0.029 Uiso 1 1 calc R U . . .
C11 C 0.8385(3) 0.61145(19) 0.4197(3) 0.0235(10) Uani 1 1 d . . . . .
C206 C 0.0706(3) 0.5915(2) 0.1234(3) 0.0262(10) Uani 1 1 d . . . . .
H206 H 0.088142 0.622311 0.094883 0.031 Uiso 1 1 calc R U . . .
N2 N 0.4063(3) 0.7102(2) 0.3487(3) 0.0475(12) Uani 1 1 d . . . . .
C14 C 0.9670(3) 0.52348(18) 0.4829(3) 0.0221(10) Uani 1 1 d . . . . .
C2 C 0.4390(3) 0.7433(2) 0.3145(3) 0.0316(11) Uani 1 1 d . . . . .
C7 C 0.6854(3) 0.6368(2) 0.3381(3) 0.0264(11) Uani 1 1 d . . . . .
H7 H 0.675476 0.597099 0.324904 0.032 Uiso 1 1 calc R U . . .
C224 C 0.1709(3) 0.7524(2) 0.2116(3) 0.0283(11) Uani 1 1 d . . . . .
H224 H 0.201012 0.74503 0.267435 0.034 Uiso 1 1 calc R U . . .
C16 C 0.8987(3) 0.6171(2) 0.4977(3) 0.0349(12) Uani 1 1 d . . . . .
H16 H 0.896909 0.650309 0.530117 0.042 Uiso 1 1 calc R U . . .
C13 C 0.9074(3) 0.5189(2) 0.4036(3) 0.0294(11) Uani 1 1 d . . . . .
H13 H 0.909651 0.486078 0.370667 0.035 Uiso 1 1 calc R U . . .
C220 C 0.0447(3) 0.7385(2) 0.0930(3) 0.0309(11) Uani 1 1 d . . . . .
H220 H -0.010332 0.721979 0.069474 0.037 Uiso 1 1 calc R U . . .
C218 C 0.0525(3) 0.6906(2) 0.4029(3) 0.0355(12) Uani 1 1 d . . . . .
H218 H -0.005169 0.703911 0.38629 0.043 Uiso 1 1 calc R U . . .
N1 N 0.4221(2) 0.84977(17) 0.2161(2) 0.0304(9) Uani 1 1 d . . . . .
C15 C 0.9615(3) 0.5744(2) 0.5283(3) 0.0366(13) Uani 1 1 d . . . . .
H15 H 1.001309 0.579749 0.58089 0.044 Uiso 1 1 calc R U . . .
C12 C 0.8450(3) 0.5618(2) 0.3724(3) 0.0300(11) Uani 1 1 d . . . . .
H12 H 0.806729 0.55744 0.318877 0.036 Uiso 1 1 calc R U . . .
C207 C -0.0724(3) 0.6951(2) 0.2137(3) 0.0276(10) Uani 1 1 d . . . . .
C6 C 0.6192(3) 0.67724(19) 0.3078(3) 0.0261(10) Uani 1 1 d . . . . .
H6 H 0.565367 0.663579 0.274672 0.031 Uiso 1 1 calc R U . . .
C205 C 0.0674(3) 0.5341(2) 0.0928(3) 0.0376(13) Uani 1 1 d . . . . .
H205 H 0.082619 0.526822 0.043475 0.045 Uiso 1 1 calc R U . . .
C213 C 0.0959(3) 0.6756(2) 0.3430(3) 0.0332(12) Uani 1 1 d . . . . .
C222 C 0.1636(4) 0.7988(2) 0.0804(3) 0.0437(14) Uani 1 1 d . . . . .
H222 H 0.188919 0.822377 0.047602 0.052 Uiso 1 1 calc R U . . .
C221 C 0.0815(4) 0.7741(2) 0.0452(3) 0.0409(14) Uani 1 1 d . . . . .
H221 H 0.051552 0.781575 -0.010578 0.049 Uiso 1 1 calc R U . . .
C201 C 0.0478(3) 0.6022(2) 0.1953(3) 0.0313(11) Uani 1 1 d . . . . .
C223 C 0.2077(3) 0.7888(2) 0.1635(3) 0.0391(13) Uani 1 1 d . . . . .
H223 H 0.262003 0.806272 0.187099 0.047 Uiso 1 1 calc R U . . .
C212 C -0.0958(3) 0.7510(2) 0.2341(3) 0.0365(12) Uani 1 1 d . . . . .
H212 H -0.052458 0.778149 0.259068 0.044 Uiso 1 1 calc R U . . .
C210 C -0.2479(3) 0.7268(2) 0.1815(3) 0.0366(12) Uani 1 1 d . . . . .
H210 H -0.306566 0.737723 0.170018 0.044 Uiso 1 1 calc R U . . .
C211 C -0.1825(3) 0.7665(2) 0.2177(3) 0.0402(13) Uani 1 1 d . . . . .
H211 H -0.197307 0.804176 0.231115 0.048 Uiso 1 1 calc R U . . .
C217 C 0.0970(4) 0.6853(2) 0.4874(3) 0.0433(14) Uani 1 1 d . . . . .
H217 H 0.068444 0.694625 0.527614 0.052 Uiso 1 1 calc R U . . .
C122 C 0.7739(3) 0.6846(2) 0.9392(3) 0.0353(12) Uani 1 1 d . . . . .
H122 H 0.800505 0.71332 0.978093 0.042 Uiso 1 1 calc R U . . .
C119 C 0.6950(3) 0.5978(2) 0.8265(3) 0.0291(11) Uani 1 1 d . . . . .
C113 C 0.6720(3) 0.4706(2) 0.8228(3) 0.0331(12) Uani 1 1 d . . . . .
C120 C 0.6460(3) 0.6294(2) 0.8683(3) 0.0326(12) Uani 1 1 d . . . . .
H120 H 0.586479 0.621694 0.858617 0.039 Uiso 1 1 calc R U . . .
C204 C 0.0422(3) 0.4887(2) 0.1342(4) 0.0465(15) Uani 1 1 d . . . . .
H204 H 0.039602 0.450646 0.11297 0.056 Uiso 1 1 calc R U . . .
C208 C -0.1381(3) 0.6547(2) 0.1780(3) 0.0364(12) Uani 1 1 d . . . . .
H208 H -0.123623 0.616999 0.164478 0.044 Uiso 1 1 calc R U . . .
C123 C 0.8223(3) 0.6545(2) 0.8966(3) 0.0423(14) Uani 1 1 d . . . . .
H123 H 0.881548 0.662882 0.905909 0.051 Uiso 1 1 calc R U . . .
C115 C 0.6821(4) 0.3649(3) 0.8298(4) 0.0538(16) Uani 1 1 d . . . . .
H115 H 0.676009 0.328539 0.802933 0.065 Uiso 1 1 calc R U . . .
C209 C -0.2256(3) 0.6711(2) 0.1625(3) 0.0405(13) Uani 1 1 d . . . . .
H209 H -0.26957 0.643959 0.139105 0.049 Uiso 1 1 calc R U . . .
C114 C 0.6622(3) 0.4162(3) 0.7838(4) 0.0472(14) Uani 1 1 d . . . . .
H114 H 0.641751 0.414192 0.725534 0.057 Uiso 1 1 calc R U . . .
C214 C 0.1821(4) 0.6567(3) 0.3688(3) 0.0566(19) Uani 1 1 d . . . . .
H214 H 0.211255 0.64694 0.329173 0.068 Uiso 1 1 calc R U . . .
C124 C 0.7829(3) 0.6115(3) 0.8395(4) 0.0500(16) Uani 1 1 d . . . . .
H124 H 0.815552 0.591645 0.809508 0.06 Uiso 1 1 calc R U . . .
C107 C 0.5300(3) 0.5487(3) 0.7276(3) 0.0413(14) Uani 1 1 d . . . . .
C116 C 0.7109(5) 0.3684(3) 0.9153(4) 0.067(2) Uani 1 1 d . . . . .
H116 H 0.7242 0.334094 0.946972 0.08 Uiso 1 1 calc R U . . .
C118 C 0.7009(4) 0.4734(3) 0.9088(3) 0.0534(17) Uani 1 1 d . . . . .
H118 H 0.707402 0.509673 0.935876 0.064 Uiso 1 1 calc R U . . .
C121 C 0.6865(4) 0.6728(2) 0.9250(3) 0.0429(14) Uani 1 1 d . . . . .
H121 H 0.653829 0.694021 0.953686 0.051 Uiso 1 1 calc R U . . .
C203 C 0.0210(5) 0.4990(3) 0.2062(5) 0.076(2) Uani 1 1 d . . . . .
H203 H 0.004505 0.46773 0.234702 0.092 Uiso 1 1 calc R U . . .
C202 C 0.0235(5) 0.5554(3) 0.2379(4) 0.076(3) Uani 1 1 d . . . . .
H202 H 0.008869 0.562113 0.287699 0.091 Uiso 1 1 calc R U . . .
C216 C 0.1822(4) 0.6665(3) 0.5124(3) 0.0537(17) Uani 1 1 d . . . . .
H216 H 0.211351 0.663319 0.569337 0.064 Uiso 1 1 calc R U . . .
C112 C 0.4736(3) 0.5111(3) 0.7500(4) 0.0592(19) Uani 1 1 d . . . . .
H112 H 0.494916 0.478074 0.782504 0.071 Uiso 1 1 calc R U . . .
C108 C 0.4981(4) 0.5986(3) 0.6795(3) 0.064(2) Uani 1 1 d . . . . .
H108 H 0.536635 0.625126 0.665955 0.076 Uiso 1 1 calc R U . . .
C117 C 0.7204(5) 0.4220(3) 0.9551(4) 0.078(2) Uani 1 1 d . . . . .
H117 H 0.739967 0.423818 1.013441 0.093 Uiso 1 1 calc R U . . .
C111 C 0.3828(4) 0.5226(3) 0.7235(5) 0.075(2) Uani 1 1 d . . . . .
H111 H 0.34406 0.49715 0.739001 0.09 Uiso 1 1 calc R U . . .
C110 C 0.3518(4) 0.5701(3) 0.6760(4) 0.067(2) Uani 1 1 d . . . . .
H110 H 0.291799 0.577353 0.659004 0.081 Uiso 1 1 calc R U . . .
C109 C 0.4080(4) 0.6084(4) 0.6520(4) 0.072(2) Uani 1 1 d . . . . .
H109 H 0.385856 0.640453 0.617753 0.086 Uiso 1 1 calc R U . . .
C215 C 0.2248(4) 0.6523(3) 0.4533(3) 0.064(2) Uani 1 1 d . . . . .
H215 H 0.282805 0.639573 0.470533 0.077 Uiso 1 1 calc R U . . .
C103 C 0.6674(7) 0.5334(4) 0.5196(5) 0.036(2) Uani 0.6 1 d . . P A 1
H103 H 0.632 0.540298 0.46542 0.044 Uiso 0.6 1 calc R U P A 1
C105 C 0.8047(6) 0.4986(4) 0.6122(6) 0.032(2) Uani 0.6 1 d . . P A 1
H105 H 0.860642 0.483155 0.619554 0.039 Uiso 0.6 1 calc R U P A 1
C102 C 0.6346(6) 0.5436(3) 0.5880(4) 0.0312(19) Uani 0.6 1 d . . P A 1
H102 H 0.577731 0.557388 0.57992 0.037 Uiso 0.6 1 calc R U P A 1
C106 C 0.7729(6) 0.5074(4) 0.6802(5) 0.029(2) Uani 0.6 1 d . U P A 1
H106 H 0.806778 0.496568 0.73352 0.035 Uiso 0.6 1 calc R U P A 1
C104 C 0.7521(11) 0.5131(6) 0.5316(12) 0.037(4) Uani 0.6 1 d . . P A 1
H104 H 0.774402 0.508995 0.485754 0.044 Uiso 0.6 1 calc R U P A 1
C101 C 0.6895(10) 0.5326(7) 0.6702(9) 0.025(3) Uani 0.6 1 d . U P A 1
C126 C 0.7461(10) 0.5477(8) 0.6615(8) 0.051(4) Uani 0.4 1 d D . P A 2
H126 H 0.780035 0.572751 0.702267 0.062 Uiso 0.4 1 calc R U P A 2
C130 C 0.6256(10) 0.4835(7) 0.6118(8) 0.057(4) Uani 0.4 1 d D . P A 2
H130 H 0.576942 0.464241 0.619912 0.068 Uiso 0.4 1 calc R U P A 2
C129 C 0.6518(11) 0.4740(8) 0.5387(9) 0.066(5) Uani 0.4 1 d . . P A 2
H129 H 0.619585 0.448059 0.498207 0.079 Uiso 0.4 1 calc R U P A 2
C127 C 0.7693(10) 0.5344(11) 0.5836(12) 0.072(6) Uani 0.4 1 d . . P A 2
H127 H 0.820463 0.550883 0.576622 0.086 Uiso 0.4 1 calc R U P A 2
C128 C 0.7235(14) 0.5017(11) 0.5249(18) 0.034(6) Uani 0.4 1 d . U P A 2
H128 H 0.738093 0.496841 0.474817 0.041 Uiso 0.4 1 calc R U P A 2
C125 C 0.6734(11) 0.5218(9) 0.6708(12) 0.023(5) Uani 0.4 1 d D U P A 2
C1S C 0.4889(8) 0.5899(5) 0.4414(7) 0.053(3) Uani 0.5 1 d . U P . .
H1S1 H 0.505242 0.604183 0.393473 0.079 Uiso 0.5 1 calc R U P . .
H1S2 H 0.485965 0.547597 0.439575 0.079 Uiso 0.5 1 calc R U P . .
H1S3 H 0.53174 0.602122 0.491884 0.079 Uiso 0.5 1 calc R U P . .
O3S O 0.4749(3) 0.67868(17) -0.0700(2) 0.0552(11) Uani 1 1 d . . . . .
H3S H 0.480508 0.688282 -0.021118 0.083 Uiso 1 1 calc R U . . .
C4S C 0.5674(5) 0.5597(3) 0.0715(5) 0.051(2) Uani 0.75 1 d . U P . .
H4S1 H 0.590455 0.578379 0.030252 0.077 Uiso 0.75 1 calc R U P . .
H4S2 H 0.506464 0.550868 0.04716 0.077 Uiso 0.75 1 calc R U P . .
H4S3 H 0.599062 0.523929 0.090224 0.077 Uiso 0.75 1 calc R U P . .
C2S C 0.6943(6) 0.9937(3) 0.3542(6) 0.062(2) Uani 0.75 1 d . . P . .
H2S1 H 0.72146 1.017634 0.402128 0.093 Uiso 0.75 1 calc R U P . .
H2S2 H 0.652936 0.967445 0.367804 0.093 Uiso 0.75 1 calc R U P . .
H2S3 H 0.664513 1.018518 0.308134 0.093 Uiso 0.75 1 calc R U P . .
O1S O 0.4103(6) 0.6117(3) 0.4405(5) 0.066(2) Uani 0.5 1 d . U P . .
H1S H 0.400761 0.641724 0.411796 0.099 Uiso 0.5 1 calc R U P . .
O4S O 0.5759(4) 0.5949(3) 0.1349(4) 0.0746(18) Uani 0.75 1 d . . P . .
H4S H 0.603695 0.624207 0.128703 0.112 Uiso 0.75 1 calc R U P . .
O2S O 0.7539(4) 0.9632(3) 0.3331(4) 0.0753(19) Uani 0.75 1 d . U P . .
H2S H 0.731346 0.944803 0.289875 0.113 Uiso 0.75 1 calc R U P . .
C3S C 0.4072(3) 0.6376(2) -0.0951(3) 0.0426(13) Uani 1 1 d . U . . .
H3S1 H 0.413753 0.607907 -0.05259 0.064 Uiso 1 1 calc R U . . .
H3S2 H 0.409348 0.619574 -0.146859 0.064 Uiso 1 1 calc R U . . .
H3S3 H 0.351782 0.657139 -0.103206 0.064 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 N1 1.662(4) . ?
Re1 C5 2.098(5) . ?
Re1 C2 2.103(5) . ?
Re1 C4 2.112(5) . ?
Re1 C3 2.112(5) . ?
Re1 N6 2.509(3) . ?
P2 C213 1.789(5) . ?
P2 C207 1.790(5) . ?
P2 C219 1.791(4) . ?
P2 C201 1.797(5) . ?
P1 C125 1.716(18) . ?
P1 C107 1.790(5) . ?
P1 C113 1.793(5) . ?
P1 C119 1.793(5) . ?
P1 C101 1.838(16) . ?
N6 C6 1.338(5) . ?
N6 C10 1.345(5) . ?
N3 C3 1.155(6) . ?
N4 C4 1.150(5) . ?
C9 C10 1.382(6) . ?
C9 C8 1.392(6) . ?
N5 C5 1.149(6) . ?
C219 C224 1.388(6) . ?
C219 C220 1.396(6) . ?
C8 C7 1.390(6) . ?
C8 C11 1.486(6) . ?
C11 C16 1.382(6) . ?
C11 C12 1.393(6) . ?
C206 C201 1.362(6) . ?
C206 C205 1.393(6) . ?
N2 C2 1.150(6) . ?
C14 C13 1.393(6) . ?
C14 C15 1.396(6) . ?
C14 C14 1.490(8) 3_766 ?
C7 C6 1.380(6) . ?
C224 C223 1.386(7) . ?
C16 C15 1.381(6) . ?
C13 C12 1.381(6) . ?
C220 C221 1.371(6) . ?
C218 C217 1.386(7) . ?
C218 C213 1.401(6) . ?
C207 C208 1.389(6) . ?
C207 C212 1.391(6) . ?
C205 C204 1.359(7) . ?
C213 C214 1.383(7) . ?
C222 C223 1.379(7) . ?
C222 C221 1.389(7) . ?
C201 C202 1.388(7) . ?
C212 C211 1.372(6) . ?
C210 C209 1.373(7) . ?
C210 C211 1.378(7) . ?
C217 C216 1.369(8) . ?
C122 C123 1.365(7) . ?
C122 C121 1.369(7) . ?
C119 C120 1.379(6) . ?
C119 C124 1.387(7) . ?
C113 C118 1.372(7) . ?
C113 C114 1.381(7) . ?
C120 C121 1.389(7) . ?
C204 C203 1.348(8) . ?
C208 C209 1.392(7) . ?
C123 C124 1.380(7) . ?
C115 C116 1.366(8) . ?
C115 C114 1.378(8) . ?
C214 C215 1.379(7) . ?
C107 C112 1.361(8) . ?
C107 C108 1.397(8) . ?
C116 C117 1.371(9) . ?
C118 C117 1.381(8) . ?
C203 C202 1.381(9) . ?
C216 C215 1.376(7) . ?
C112 C111 1.410(7) . ?
C108 C109 1.391(8) . ?
C111 C110 1.346(10) . ?
C110 C109 1.380(10) . ?
C103 C104 1.382(19) . ?
C103 C102 1.393(10) . ?
C105 C106 1.374(11) . ?
C105 C104 1.40(2) . ?
C102 C101 1.419(17) . ?
C106 C101 1.409(18) . ?
C126 C125 1.342(17) . ?
C126 C127 1.47(2) . ?
C130 C125 1.368(16) . ?
C130 C129 1.405(19) . ?
C129 C128 1.38(3) . ?
C127 C128 1.28(3) . ?
C1S O1S 1.339(13) . ?
O3S C3S 1.395(6) . ?
C4S O4S 1.297(9) . ?
C2S O2S 1.297(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Re1 C5 99.36(18) . . ?
N1 Re1 C2 99.35(19) . . ?
C5 Re1 C2 87.41(18) . . ?
N1 Re1 C4 98.87(18) . . ?
C5 Re1 C4 86.33(17) . . ?
C2 Re1 C4 161.47(17) . . ?
N1 Re1 C3 98.27(18) . . ?
C5 Re1 C3 162.32(17) . . ?
C2 Re1 C3 90.96(18) . . ?
C4 Re1 C3 89.74(16) . . ?
N1 Re1 N6 179.10(16) . . ?
C5 Re1 N6 80.36(14) . . ?
C2 Re1 N6 79.79(15) . . ?
C4 Re1 N6 81.97(14) . . ?
C3 Re1 N6 82.03(14) . . ?
C213 P2 C207 111.2(2) . . ?
C213 P2 C219 111.9(2) . . ?
C207 P2 C219 107.8(2) . . ?
C213 P2 C201 106.9(2) . . ?
C207 P2 C201 108.8(2) . . ?
C219 P2 C201 110.3(2) . . ?
C125 P1 C107 104.2(6) . . ?
C125 P1 C113 104.9(7) . . ?
C107 P1 C113 111.0(3) . . ?
C125 P1 C119 120.3(6) . . ?
C107 P1 C119 107.9(2) . . ?
C113 P1 C119 108.4(2) . . ?
C107 P1 C101 109.8(5) . . ?
C113 P1 C101 110.1(5) . . ?
C119 P1 C101 109.5(5) . . ?
C6 N6 C10 116.3(4) . . ?
C6 N6 Re1 120.0(3) . . ?
C10 N6 Re1 123.6(3) . . ?
C10 C9 C8 120.1(4) . . ?
N3 C3 Re1 178.4(4) . . ?
N4 C4 Re1 177.5(4) . . ?
N5 C5 Re1 178.4(4) . . ?
C224 C219 C220 119.4(4) . . ?
C224 C219 P2 122.7(3) . . ?
C220 C219 P2 117.8(3) . . ?
C7 C8 C9 116.1(4) . . ?
C7 C8 C11 120.4(4) . . ?
C9 C8 C11 123.6(4) . . ?
N6 C10 C9 123.6(4) . . ?
C16 C11 C12 117.5(4) . . ?
C16 C11 C8 121.8(4) . . ?
C12 C11 C8 120.7(4) . . ?
C201 C206 C205 119.7(5) . . ?
C13 C14 C15 116.3(4) . . ?
C13 C14 C14 121.7(5) . 3_766 ?
C15 C14 C14 122.0(5) . 3_766 ?
N2 C2 Re1 176.7(4) . . ?
C6 C7 C8 120.5(4) . . ?
C223 C224 C219 120.2(4) . . ?
C15 C16 C11 121.2(4) . . ?
C12 C13 C14 121.8(4) . . ?
C221 C220 C219 120.4(4) . . ?
C217 C218 C213 118.9(5) . . ?
C16 C15 C14 122.0(4) . . ?
C13 C12 C11 121.2(4) . . ?
C208 C207 C212 119.0(4) . . ?
C208 C207 P2 120.8(4) . . ?
C212 C207 P2 120.2(4) . . ?
N6 C6 C7 123.4(4) . . ?
C204 C205 C206 120.6(5) . . ?
C214 C213 C218 119.8(4) . . ?
C214 C213 P2 118.3(4) . . ?
C218 C213 P2 121.7(4) . . ?
C223 C222 C221 120.4(5) . . ?
C220 C221 C222 119.9(5) . . ?
C206 C201 C202 119.3(5) . . ?
C206 C201 P2 121.8(4) . . ?
C202 C201 P2 118.7(4) . . ?
C222 C223 C224 119.7(5) . . ?
C211 C212 C207 120.5(5) . . ?
C209 C210 C211 119.3(5) . . ?
C212 C211 C210 120.8(5) . . ?
C216 C217 C218 121.0(5) . . ?
C123 C122 C121 120.3(5) . . ?
C120 C119 C124 119.4(5) . . ?
C120 C119 P1 119.4(4) . . ?
C124 C119 P1 121.0(4) . . ?
C118 C113 C114 119.3(5) . . ?
C118 C113 P1 120.4(4) . . ?
C114 C113 P1 120.3(4) . . ?
C119 C120 C121 119.3(5) . . ?
C203 C204 C205 120.0(5) . . ?
C207 C208 C209 119.7(5) . . ?
C122 C123 C124 119.8(5) . . ?
C116 C115 C114 118.9(6) . . ?
C210 C209 C208 120.8(5) . . ?
C115 C114 C113 121.1(5) . . ?
C215 C214 C213 119.9(5) . . ?
C123 C124 C119 120.5(5) . . ?
C112 C107 C108 120.1(5) . . ?
C112 C107 P1 121.1(5) . . ?
C108 C107 P1 118.7(5) . . ?
C115 C116 C117 120.7(6) . . ?
C113 C118 C117 119.8(6) . . ?
C122 C121 C120 120.7(5) . . ?
C204 C203 C202 120.7(6) . . ?
C203 C202 C201 119.8(6) . . ?
C217 C216 C215 119.9(5) . . ?
C107 C112 C111 119.6(6) . . ?
C109 C108 C107 119.4(7) . . ?
C116 C117 C118 120.2(6) . . ?
C110 C111 C112 120.2(7) . . ?
C111 C110 C109 120.9(6) . . ?
C110 C109 C108 119.6(7) . . ?
C216 C215 C214 120.5(5) . . ?
C104 C103 C102 120.5(10) . . ?
C106 C105 C104 119.3(10) . . ?
C103 C102 C101 118.9(10) . . ?
C105 C106 C101 120.8(10) . . ?
C103 C104 C105 120.8(14) . . ?
C106 C101 C102 119.3(12) . . ?
C106 C101 P1 118.8(10) . . ?
C102 C101 P1 120.8(11) . . ?
C125 C126 C127 116.5(14) . . ?
C125 C130 C129 118.4(16) . . ?
C128 C129 C130 122.1(18) . . ?
C128 C127 C126 124.0(17) . . ?
C127 C128 C129 118(2) . . ?
C126 C125 C130 121.3(16) . . ?
C126 C125 P1 116.9(12) . . ?
C130 C125 P1 121.8(12) . . ?



# END of CIF
####################################################################### 
# 
# 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_Re2-bpb_160K
_database_code_depnum_ccdc_archive 'CCDC 2329321'
loop_
_audit_author_name
_audit_author_address
'Michal Liberka'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2024-09-13 deposited with the CCDC.	2024-10-02 downloaded from the CCDC.
;

_audit_creation_date             2022-03-06T16:25:45-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C24 H12 N12 Re2, 4(C24 H20 P), 6(C H4 O)'
_chemical_formula_sum            'C126 H116 N12 O6 P4 Re2'
_chemical_formula_weight         2390.61

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2408(5)
_cell_length_b                   12.0766(6)
_cell_length_c                   23.6717(11)
_cell_angle_alpha                104.173(2)
_cell_angle_beta                 95.174(2)
_cell_angle_gamma                100.712(2)
_cell_volume                     2760.6(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    46363
_cell_measurement_theta_min      2.631
_cell_measurement_theta_max      25.682
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.3
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1214

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5001
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      160(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.098
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_number            46363
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.631
_diffrn_reflns_theta_max         25.682
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             10480
_reflns_number_gt                9847
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'APEX4 (Bruker, 2021)'
_computing_cell_refinement       'SAINT (Bruker, 2021)'
_computing_data_reduction        'SAINT (Bruker, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 2021.1.0 (Macrae, 2020)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0249P)²+3.1586P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10480
_refine_ls_number_parameters     682
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0749
_refine_ls_wR_factor_gt          0.0737
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.01
_refine_diff_density_min         -1.255
_refine_diff_density_rms         0.097

# start Validation Reply Form 
_vrf_PLAT910_Re2-bpb_160K        
;
RESPONSE: Missing reflections below Theta(Min) correspond to hkl values for
reflections that the intensity is strongly affected by the X-ray beam.
;
# end Validation Reply Form

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.231 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.42643(2) 0.20438(2) 0.75182(2) 0.01937(5) Uani 1 1 d . . . . .
P2 P 0.90383(8) 0.76336(7) 0.88646(3) 0.02077(17) Uani 1 1 d . . . . .
P1 P 0.78833(8) 0.62001(7) 0.58035(3) 0.02106(17) Uani 1 1 d . . . . .
N6 N 0.2885(2) 0.2965(2) 0.82350(10) 0.0192(5) Uani 1 1 d . . . . .
C3 C 0.4355(3) 0.3687(3) 0.73472(13) 0.0235(7) Uani 1 1 d . . . . .
C2 C 0.5700(3) 0.2806(3) 0.82755(15) 0.0251(7) Uani 1 1 d . . . . .
N2 N 0.6376(3) 0.3212(3) 0.87252(14) 0.0401(8) Uani 1 1 d . . . . .
N3 N 0.4352(3) 0.4595(3) 0.72749(12) 0.0342(7) Uani 1 1 d . . . . .
O2S O -0.1057(3) 0.0110(3) 0.59610(13) 0.0493(7) Uani 1 1 d . . . . .
H2S H -0.029058 0.044678 0.611547 0.074 Uiso 1 1 calc R U . . .
O1S O 0.5225(3) 0.6884(3) 0.79750(17) 0.0683(11) Uani 1 1 d . . . . .
H1S H 0.489368 0.624813 0.774137 0.102 Uiso 1 1 calc R U . . .
C6 C 0.3318(3) 0.4069(3) 0.85623(13) 0.0210(6) Uani 1 1 d . . . . .
H6 H 0.411588 0.449799 0.849671 0.025 Uiso 1 1 calc R U . . .
C4 C 0.2369(4) 0.1488(3) 0.70002(14) 0.0266(7) Uani 1 1 d . . . . .
C5 C 0.3746(3) 0.0676(3) 0.79222(14) 0.0244(7) Uani 1 1 d . . . . .
C8 C 0.1438(3) 0.3989(3) 0.90911(12) 0.0179(6) Uani 1 1 d . . . . .
C7 C 0.2645(3) 0.4602(3) 0.89916(13) 0.0193(6) Uani 1 1 d . . . . .
H7 H 0.299573 0.536774 0.921363 0.023 Uiso 1 1 calc R U . . .
N4 N 0.1302(3) 0.1199(3) 0.67357(14) 0.0402(8) Uani 1 1 d . . . . .
N5 N 0.3442(3) -0.0014(3) 0.81685(14) 0.0385(7) Uani 1 1 d . . . . .
C9 C 0.0964(3) 0.2849(3) 0.87437(13) 0.0216(6) Uani 1 1 d . . . . .
H9 H 0.015417 0.24109 0.879247 0.026 Uiso 1 1 calc R U . . .
C201 C 0.9054(3) 0.6315(3) 0.83133(13) 0.0230(7) Uani 1 1 d . . . . .
C10 C 0.1707(3) 0.2373(3) 0.83247(13) 0.0229(7) Uani 1 1 d . . . . .
H10 H 0.137887 0.160969 0.809492 0.027 Uiso 1 1 calc R U . . .
C12 C -0.0699(3) 0.4315(3) 0.94593(13) 0.0196(6) Uani 1 1 d . . . . .
H12 H -0.116735 0.386241 0.909634 0.024 Uiso 1 1 calc R U . . .
C214 C 0.7884(3) 0.8222(3) 0.98804(15) 0.0297(7) Uani 1 1 d . . . . .
H214 H 0.851137 0.892538 0.996736 0.036 Uiso 1 1 calc R U . . .
C119 C 0.7230(3) 0.4700(3) 0.57754(14) 0.0238(7) Uani 1 1 d . . . . .
C213 C 0.7863(3) 0.7363(3) 0.93619(14) 0.0231(7) Uani 1 1 d . . . . .
C13 C -0.1386(3) 0.4779(3) 0.99022(13) 0.0187(6) Uani 1 1 d . . . . .
H13 H -0.231911 0.462596 0.983823 0.022 Uiso 1 1 calc R U . . .
C101 C 0.8114(3) 0.6272(3) 0.50671(13) 0.0235(7) Uani 1 1 d . . . . .
C219 C 0.8590(3) 0.8697(3) 0.85097(14) 0.0239(7) Uani 1 1 d . . . . .
C120 C 0.6079(3) 0.4385(3) 0.60229(13) 0.0249(7) Uani 1 1 d . . . . .
H120 H 0.563966 0.495433 0.620487 0.03 Uiso 1 1 calc R U . . .
C224 C 0.9228(3) 0.8905(3) 0.80385(14) 0.0296(7) Uani 1 1 d . . . . .
H224 H 0.985981 0.84809 0.790216 0.036 Uiso 1 1 calc R U . . .
C217 C 0.6023(3) 0.6136(3) 0.96242(15) 0.0276(7) Uani 1 1 d . . . . .
H217 H 0.539156 0.543503 0.953862 0.033 Uiso 1 1 calc R U . . .
C206 C 0.7912(3) 0.5776(3) 0.78963(14) 0.0314(8) Uani 1 1 d . . . . .
H206 H 0.717757 0.612671 0.788781 0.038 Uiso 1 1 calc R U . . .
C216 C 0.6043(3) 0.6992(3) 1.01345(15) 0.0294(8) Uani 1 1 d . . . . .
H216 H 0.542514 0.68665 1.038931 0.035 Uiso 1 1 calc R U . . .
C124 C 0.7879(3) 0.3840(3) 0.55045(17) 0.0328(8) Uani 1 1 d . . . . .
H124 H 0.864342 0.404683 0.53363 0.039 Uiso 1 1 calc R U . . .
C107 C 0.9424(3) 0.6733(3) 0.63022(13) 0.0216(6) Uani 1 1 d . . . . .
C218 C 0.6933(3) 0.6307(3) 0.92377(14) 0.0236(7) Uani 1 1 d . . . . .
H218 H 0.692093 0.571976 0.889802 0.028 Uiso 1 1 calc R U . . .
C108 C 1.0042(3) 0.5979(3) 0.65390(14) 0.0273(7) Uani 1 1 d . . . . .
H108 H 0.965809 0.518302 0.643848 0.033 Uiso 1 1 calc R U . . .
C113 C 0.6712(3) 0.7080(3) 0.60606(14) 0.0246(7) Uani 1 1 d . . . . .
C11 C 0.0699(3) 0.4525(3) 0.95567(13) 0.0183(6) Uani 1 1 d . . . . .
C207 C 1.0691(3) 0.8150(3) 0.92838(14) 0.0221(6) Uani 1 1 d . . . . .
C102 C 0.7307(3) 0.5429(3) 0.45950(15) 0.0307(8) Uani 1 1 d . . . . .
H102 H 0.67235 0.479868 0.466016 0.037 Uiso 1 1 calc R U . . .
C223 C 0.8920(4) 0.9744(3) 0.77742(15) 0.0348(8) Uani 1 1 d . . . . .
H223 H 0.936604 0.989822 0.746733 0.042 Uiso 1 1 calc R U . . .
C202 C 1.0159(3) 0.5798(3) 0.83116(14) 0.0268(7) Uani 1 1 d . . . . .
H202 H 1.092033 0.61504 0.858781 0.032 Uiso 1 1 calc R U . . .
C121 C 0.5592(3) 0.3220(3) 0.59967(15) 0.0309(8) Uani 1 1 d . . . . .
H121 H 0.482201 0.300621 0.615971 0.037 Uiso 1 1 calc R U . . .
C103 C 0.7375(4) 0.5529(4) 0.40260(15) 0.0344(8) Uani 1 1 d . . . . .
H103 H 0.684242 0.4962 0.370927 0.041 Uiso 1 1 calc R U . . .
C208 C 1.1731(3) 0.8791(3) 0.90748(14) 0.0249(7) Uani 1 1 d . . . . .
H208 H 1.155253 0.904053 0.873962 0.03 Uiso 1 1 calc R U . . .
C112 C 1.0014(3) 0.7932(3) 0.64585(15) 0.0286(7) Uani 1 1 d . . . . .
H112 H 0.960426 0.844216 0.630492 0.034 Uiso 1 1 calc R U . . .
C106 C 0.8986(3) 0.7212(3) 0.49686(15) 0.0294(7) Uani 1 1 d . . . . .
H106 H 0.953323 0.777511 0.528268 0.035 Uiso 1 1 calc R U . . .
C222 C 0.7961(4) 1.0353(3) 0.79608(15) 0.0356(8) Uani 1 1 d . . . . .
H222 H 0.775608 1.091246 0.777849 0.043 Uiso 1 1 calc R U . . .
C212 C 1.0978(3) 0.7772(3) 0.97843(14) 0.0276(7) Uani 1 1 d . . . . .
H212 H 1.029476 0.733354 0.992204 0.033 Uiso 1 1 calc R U . . .
C116 C 0.4892(4) 0.8407(4) 0.64678(19) 0.0422(10) Uani 1 1 d . . . . .
H116 H 0.429041 0.886429 0.660462 0.051 Uiso 1 1 calc R U . . .
C221 C 0.7295(4) 1.0135(3) 0.84222(17) 0.0372(9) Uani 1 1 d . . . . .
H221 H 0.663719 1.053819 0.854528 0.045 Uiso 1 1 calc R U . . .
C109 C 1.1234(3) 0.6421(3) 0.69257(15) 0.0300(8) Uani 1 1 d . . . . .
H109 H 1.164409 0.591998 0.70858 0.036 Uiso 1 1 calc R U . . .
C110 C 1.1811(3) 0.7595(3) 0.70735(15) 0.0316(8) Uani 1 1 d . . . . .
H110 H 1.261204 0.788229 0.733066 0.038 Uiso 1 1 calc R U . . .
C122 C 0.6248(4) 0.2380(3) 0.57290(17) 0.0360(8) Uani 1 1 d . . . . .
H122 H 0.591682 0.15998 0.571244 0.043 Uiso 1 1 calc R U . . .
C111 C 1.1205(4) 0.8354(3) 0.68415(16) 0.0334(8) Uani 1 1 d . . . . .
H111 H 1.160083 0.914746 0.694341 0.04 Uiso 1 1 calc R U . . .
C211 C 1.2284(3) 0.8050(3) 1.00768(15) 0.0313(8) Uani 1 1 d . . . . .
H211 H 1.247372 0.780615 1.041268 0.038 Uiso 1 1 calc R U . . .
O3S O -0.1493(4) 0.0264(4) 0.48022(16) 0.0685(10) Uani 1 1 d . . . . .
H3S H -0.133217 0.023885 0.514398 0.103 Uiso 1 1 calc R U . . .
C209 C 1.3023(3) 0.9052(3) 0.93674(15) 0.0283(7) Uani 1 1 d . . . . .
H209 H 1.371529 0.947551 0.92271 0.034 Uiso 1 1 calc R U . . .
C215 C 0.6980(4) 0.8038(3) 1.02675(15) 0.0311(8) Uani 1 1 d . . . . .
H215 H 0.700293 0.861218 1.061353 0.037 Uiso 1 1 calc R U . . .
C104 C 0.8234(4) 0.6472(4) 0.39297(16) 0.0344(8) Uani 1 1 d . . . . .
H104 H 0.827187 0.654389 0.354888 0.041 Uiso 1 1 calc R U . . .
C204 C 0.8977(4) 0.4216(3) 0.74967(15) 0.0364(9) Uani 1 1 d . . . . .
H204 H 0.894982 0.350587 0.722599 0.044 Uiso 1 1 calc R U . . .
C114 C 0.6585(4) 0.7365(3) 0.66554(15) 0.0320(8) Uani 1 1 d . . . . .
H114 H 0.710991 0.710703 0.691685 0.038 Uiso 1 1 calc R U . . .
C203 C 1.0121(4) 0.4760(3) 0.78981(15) 0.0348(8) Uani 1 1 d . . . . .
H203 H 1.086875 0.442432 0.788941 0.042 Uiso 1 1 calc R U . . .
C220 C 0.7618(3) 0.9313(3) 0.86972(15) 0.0311(8) Uani 1 1 d . . . . .
H220 H 0.718262 0.917197 0.900888 0.037 Uiso 1 1 calc R U . . .
C115 C 0.5678(4) 0.8032(4) 0.68581(18) 0.0402(9) Uani 1 1 d . . . . .
H115 H 0.559572 0.822853 0.725655 0.048 Uiso 1 1 calc R U . . .
C123 C 0.7396(4) 0.2686(3) 0.54843(18) 0.0383(9) Uani 1 1 d . . . . .
H123 H 0.78376 0.211431 0.530742 0.046 Uiso 1 1 calc R U . . .
C210 C 1.3299(3) 0.8690(3) 0.98662(15) 0.0300(8) Uani 1 1 d . . . . .
H210 H 1.417216 0.887881 1.006195 0.036 Uiso 1 1 calc R U . . .
C118 C 0.5907(4) 0.7435(4) 0.56676(16) 0.0348(8) Uani 1 1 d . . . . .
H118 H 0.597376 0.722927 0.526784 0.042 Uiso 1 1 calc R U . . .
C105 C 0.9033(4) 0.7303(4) 0.43979(16) 0.0350(8) Uani 1 1 d . . . . .
H105 H 0.961098 0.793397 0.433083 0.042 Uiso 1 1 calc R U . . .
C205 C 0.7883(4) 0.4721(4) 0.74975(15) 0.0376(9) Uani 1 1 d . . . . .
H205 H 0.711616 0.435099 0.722726 0.045 Uiso 1 1 calc R U . . .
C117 C 0.4999(4) 0.8103(4) 0.58779(19) 0.0468(10) Uani 1 1 d . . . . .
H117 H 0.445753 0.834796 0.561683 0.056 Uiso 1 1 calc R U . . .
C1S C 0.4292(4) 0.7224(4) 0.83360(18) 0.0448(10) Uani 1 1 d . . . . .
H1S1 H 0.460773 0.724672 0.873401 0.067 Uiso 1 1 calc R U . . .
H1S2 H 0.344917 0.667284 0.820498 0.067 Uiso 1 1 calc R U . . .
H1S3 H 0.417643 0.798589 0.831849 0.067 Uiso 1 1 calc R U . . .
C3S C -0.2811(4) -0.0367(4) 0.4564(2) 0.0604(14) Uani 1 1 d . . . . .
H3S1 H -0.338149 -0.027365 0.486509 0.091 Uiso 1 1 calc R U . . .
H3S2 H -0.280769 -0.118124 0.441618 0.091 Uiso 1 1 calc R U . . .
H3S3 H -0.314221 -0.007678 0.424879 0.091 Uiso 1 1 calc R U . . .
C2S C -0.1979(5) 0.0491(5) 0.6336(2) 0.0586(13) Uani 1 1 d . . . . .
H2S1 H -0.208511 0.003085 0.661365 0.088 Uiso 1 1 calc R U . . .
H2S2 H -0.283134 0.040192 0.610543 0.088 Uiso 1 1 calc R U . . .
H2S3 H -0.164643 0.129946 0.654391 0.088 Uiso 1 1 calc R U . . .
N1 N 0.5196(3) 0.1483(3) 0.70329(13) 0.0355(7) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 N1 1.657(3) . ?
Re1 C4 2.099(4) . ?
Re1 C3 2.107(4) . ?
Re1 C2 2.106(3) . ?
Re1 C5 2.113(4) . ?
Re1 N6 2.491(2) . ?
P2 C213 1.800(3) . ?
P2 C201 1.798(3) . ?
P2 C207 1.800(3) . ?
P2 C219 1.801(3) . ?
P1 C107 1.792(3) . ?
P1 C119 1.793(3) . ?
P1 C113 1.796(3) . ?
P1 C101 1.801(3) . ?
N6 C6 1.336(4) . ?
N6 C10 1.345(4) . ?
C3 N3 1.151(5) . ?
C2 N2 1.157(4) . ?
O2S C2S 1.416(6) . ?
O2S H2S 0.82 . ?
O1S C1S 1.389(5) . ?
O1S H1S 0.82 . ?
C6 C7 1.376(4) . ?
C6 H6 0.93 . ?
C4 N4 1.156(5) . ?
C5 N5 1.142(5) . ?
C8 C7 1.388(4) . ?
C8 C9 1.390(4) . ?
C8 C11 1.480(4) . ?
C7 H7 0.93 . ?
C9 C10 1.383(4) . ?
C9 H9 0.93 . ?
C201 C202 1.390(5) . ?
C201 C206 1.400(5) . ?
C10 H10 0.93 . ?
C12 C13 1.378(4) . ?
C12 C11 1.394(4) . ?
C12 H12 0.93 . ?
C214 C215 1.387(5) . ?
C214 C213 1.395(5) . ?
C214 H214 0.93 . ?
C119 C124 1.393(5) . ?
C119 C120 1.394(4) . ?
C213 C218 1.391(5) . ?
C13 C11 1.390(4) 2_567 ?
C13 H13 0.93 . ?
C101 C102 1.390(5) . ?
C101 C106 1.389(5) . ?
C219 C220 1.391(5) . ?
C219 C224 1.394(5) . ?
C120 C121 1.387(5) . ?
C120 H120 0.93 . ?
C224 C223 1.383(5) . ?
C224 H224 0.93 . ?
C217 C216 1.380(5) . ?
C217 C218 1.386(5) . ?
C217 H217 0.93 . ?
C206 C205 1.381(5) . ?
C206 H206 0.93 . ?
C216 C215 1.384(5) . ?
C216 H216 0.93 . ?
C124 C123 1.378(5) . ?
C124 H124 0.93 . ?
C107 C108 1.395(5) . ?
C107 C112 1.404(5) . ?
C218 H218 0.93 . ?
C108 C109 1.389(5) . ?
C108 H108 0.93 . ?
C113 C118 1.385(5) . ?
C113 C114 1.389(5) . ?
C207 C212 1.397(5) . ?
C207 C208 1.398(5) . ?
C102 C103 1.388(5) . ?
C102 H102 0.93 . ?
C223 C222 1.375(5) . ?
C223 H223 0.93 . ?
C202 C203 1.381(5) . ?
C202 H202 0.93 . ?
C121 C122 1.378(5) . ?
C121 H121 0.93 . ?
C103 C104 1.383(6) . ?
C103 H103 0.93 . ?
C208 C209 1.380(5) . ?
C208 H208 0.93 . ?
C112 C111 1.383(5) . ?
C112 H112 0.93 . ?
C106 C105 1.386(5) . ?
C106 H106 0.93 . ?
C222 C221 1.391(6) . ?
C222 H222 0.93 . ?
C212 C211 1.390(5) . ?
C212 H212 0.93 . ?
C116 C117 1.374(6) . ?
C116 C115 1.383(6) . ?
C116 H116 0.93 . ?
C221 C220 1.385(5) . ?
C221 H221 0.93 . ?
C109 C110 1.375(5) . ?
C109 H109 0.93 . ?
C110 C111 1.386(5) . ?
C110 H110 0.93 . ?
C122 C123 1.386(5) . ?
C122 H122 0.93 . ?
C111 H111 0.93 . ?
C211 C210 1.382(5) . ?
C211 H211 0.93 . ?
O3S C3S 1.411(5) . ?
O3S H3S 0.82 . ?
C209 C210 1.379(5) . ?
C209 H209 0.93 . ?
C215 H215 0.93 . ?
C104 C105 1.375(6) . ?
C104 H104 0.93 . ?
C204 C205 1.372(6) . ?
C204 C203 1.384(5) . ?
C204 H204 0.93 . ?
C114 C115 1.383(5) . ?
C114 H114 0.93 . ?
C203 H203 0.93 . ?
C220 H220 0.93 . ?
C115 H115 0.93 . ?
C123 H123 0.93 . ?
C210 H210 0.93 . ?
C118 C117 1.389(5) . ?
C118 H118 0.93 . ?
C105 H105 0.93 . ?
C205 H205 0.93 . ?
C117 H117 0.93 . ?
C1S H1S1 0.96 . ?
C1S H1S2 0.96 . ?
C1S H1S3 0.96 . ?
C3S H3S1 0.96 . ?
C3S H3S2 0.96 . ?
C3S H3S3 0.96 . ?
C2S H2S1 0.96 . ?
C2S H2S2 0.96 . ?
C2S H2S3 0.96 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Re1 C4 99.97(15) . . ?
N1 Re1 C3 99.83(14) . . ?
C4 Re1 C3 87.67(13) . . ?
N1 Re1 C2 101.62(14) . . ?
C4 Re1 C2 158.30(13) . . ?
C3 Re1 C2 90.80(13) . . ?
N1 Re1 C5 101.56(15) . . ?
C4 Re1 C5 89.04(12) . . ?
C3 Re1 C5 158.61(12) . . ?
C2 Re1 C5 84.53(13) . . ?
N1 Re1 N6 177.60(13) . . ?
C4 Re1 N6 80.16(11) . . ?
C3 Re1 N6 77.77(10) . . ?
C2 Re1 N6 78.36(10) . . ?
C5 Re1 N6 80.84(11) . . ?
C213 P2 C201 111.36(16) . . ?
C213 P2 C207 108.04(15) . . ?
C201 P2 C207 107.60(15) . . ?
C213 P2 C219 109.41(15) . . ?
C201 P2 C219 109.19(15) . . ?
C207 P2 C219 111.23(15) . . ?
C107 P1 C119 109.54(15) . . ?
C107 P1 C113 108.47(15) . . ?
C119 P1 C113 110.30(15) . . ?
C107 P1 C101 112.01(15) . . ?
C119 P1 C101 107.76(16) . . ?
C113 P1 C101 108.75(15) . . ?
C6 N6 C10 117.3(3) . . ?
C6 N6 Re1 120.59(19) . . ?
C10 N6 Re1 122.1(2) . . ?
N3 C3 Re1 176.1(3) . . ?
N2 C2 Re1 172.7(3) . . ?
C2S O2S H2S 109.5 . . ?
C1S O1S H1S 109.5 . . ?
N6 C6 C7 123.3(3) . . ?
N6 C6 H6 118.3 . . ?
C7 C6 H6 118.3 . . ?
N4 C4 Re1 177.1(3) . . ?
N5 C5 Re1 175.6(3) . . ?
C7 C8 C9 117.5(3) . . ?
C7 C8 C11 121.1(3) . . ?
C9 C8 C11 121.4(3) . . ?
C6 C7 C8 119.6(3) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C10 C9 C8 119.4(3) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C202 C201 C206 119.7(3) . . ?
C202 C201 P2 121.0(2) . . ?
C206 C201 P2 119.3(3) . . ?
N6 C10 C9 122.9(3) . . ?
N6 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
C13 C12 C11 119.8(3) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C215 C214 C213 120.7(3) . . ?
C215 C214 H214 119.6 . . ?
C213 C214 H214 119.6 . . ?
C124 C119 C120 119.6(3) . . ?
C124 C119 P1 119.7(3) . . ?
C120 C119 P1 120.7(3) . . ?
C218 C213 C214 119.4(3) . . ?
C218 C213 P2 121.0(3) . . ?
C214 C213 P2 119.7(3) . . ?
C12 C13 C11 120.7(3) . 2_567 ?
C12 C13 H13 119.6 . . ?
C11 C13 H13 119.6 2_567 . ?
C102 C101 C106 120.0(3) . . ?
C102 C101 P1 118.8(3) . . ?
C106 C101 P1 121.0(3) . . ?
C220 C219 C224 119.4(3) . . ?
C220 C219 P2 121.2(3) . . ?
C224 C219 P2 119.4(3) . . ?
C121 C120 C119 119.7(3) . . ?
C121 C120 H120 120.1 . . ?
C119 C120 H120 120.1 . . ?
C223 C224 C219 119.8(3) . . ?
C223 C224 H224 120.1 . . ?
C219 C224 H224 120.1 . . ?
C216 C217 C218 120.9(3) . . ?
C216 C217 H217 119.6 . . ?
C218 C217 H217 119.6 . . ?
C205 C206 C201 119.6(3) . . ?
C205 C206 H206 120.2 . . ?
C201 C206 H206 120.2 . . ?
C217 C216 C215 120.1(3) . . ?
C217 C216 H216 120 . . ?
C215 C216 H216 120 . . ?
C123 C124 C119 120.3(3) . . ?
C123 C124 H124 119.8 . . ?
C119 C124 H124 119.8 . . ?
C108 C107 C112 119.6(3) . . ?
C108 C107 P1 121.1(3) . . ?
C112 C107 P1 119.3(2) . . ?
C217 C218 C213 119.5(3) . . ?
C217 C218 H218 120.3 . . ?
C213 C218 H218 120.3 . . ?
C109 C108 C107 119.7(3) . . ?
C109 C108 H108 120.2 . . ?
C107 C108 H108 120.2 . . ?
C118 C113 C114 120.2(3) . . ?
C118 C113 P1 120.4(3) . . ?
C114 C113 P1 119.3(3) . . ?
C13 C11 C12 119.4(3) 2_567 . ?
C13 C11 C8 120.5(3) 2_567 . ?
C12 C11 C8 120.1(3) . . ?
C212 C207 C208 119.4(3) . . ?
C212 C207 P2 119.0(2) . . ?
C208 C207 P2 121.0(2) . . ?
C103 C102 C101 119.8(3) . . ?
C103 C102 H102 120.1 . . ?
C101 C102 H102 120.1 . . ?
C222 C223 C224 120.6(3) . . ?
C222 C223 H223 119.7 . . ?
C224 C223 H223 119.7 . . ?
C203 C202 C201 119.7(3) . . ?
C203 C202 H202 120.1 . . ?
C201 C202 H202 120.1 . . ?
C122 C121 C120 120.0(3) . . ?
C122 C121 H121 120 . . ?
C120 C121 H121 120 . . ?
C104 C103 C102 120.1(3) . . ?
C104 C103 H103 120 . . ?
C102 C103 H103 120 . . ?
C209 C208 C207 119.8(3) . . ?
C209 C208 H208 120.1 . . ?
C207 C208 H208 120.1 . . ?
C111 C112 C107 119.8(3) . . ?
C111 C112 H112 120.1 . . ?
C107 C112 H112 120.1 . . ?
C105 C106 C101 119.4(3) . . ?
C105 C106 H106 120.3 . . ?
C101 C106 H106 120.3 . . ?
C223 C222 C221 120.1(3) . . ?
C223 C222 H222 120 . . ?
C221 C222 H222 120 . . ?
C211 C212 C207 120.1(3) . . ?
C211 C212 H212 119.9 . . ?
C207 C212 H212 119.9 . . ?
C117 C116 C115 120.1(4) . . ?
C117 C116 H116 120 . . ?
C115 C116 H116 120 . . ?
C220 C221 C222 119.7(4) . . ?
C220 C221 H221 120.2 . . ?
C222 C221 H221 120.2 . . ?
C110 C109 C108 120.5(3) . . ?
C110 C109 H109 119.8 . . ?
C108 C109 H109 119.8 . . ?
C109 C110 C111 120.4(3) . . ?
C109 C110 H110 119.8 . . ?
C111 C110 H110 119.8 . . ?
C121 C122 C123 120.7(4) . . ?
C121 C122 H122 119.7 . . ?
C123 C122 H122 119.7 . . ?
C112 C111 C110 120.1(3) . . ?
C112 C111 H111 120 . . ?
C110 C111 H111 120 . . ?
C210 C211 C212 119.7(3) . . ?
C210 C211 H211 120.2 . . ?
C212 C211 H211 120.2 . . ?
C3S O3S H3S 109.5 . . ?
C210 C209 C208 120.6(3) . . ?
C210 C209 H209 119.7 . . ?
C208 C209 H209 119.7 . . ?
C216 C215 C214 119.4(3) . . ?
C216 C215 H215 120.3 . . ?
C214 C215 H215 120.3 . . ?
C105 C104 C103 119.9(3) . . ?
C105 C104 H104 120.1 . . ?
C103 C104 H104 120.1 . . ?
C205 C204 C203 120.1(3) . . ?
C205 C204 H204 120 . . ?
C203 C204 H204 120 . . ?
C115 C114 C113 119.9(4) . . ?
C115 C114 H114 120.1 . . ?
C113 C114 H114 120.1 . . ?
C202 C203 C204 120.4(4) . . ?
C202 C203 H203 119.8 . . ?
C204 C203 H203 119.8 . . ?
C221 C220 C219 120.3(3) . . ?
C221 C220 H220 119.8 . . ?
C219 C220 H220 119.8 . . ?
C116 C115 C114 119.9(4) . . ?
C116 C115 H115 120 . . ?
C114 C115 H115 120 . . ?
C124 C123 C122 119.7(4) . . ?
C124 C123 H123 120.2 . . ?
C122 C123 H123 120.2 . . ?
C209 C210 C211 120.4(3) . . ?
C209 C210 H210 119.8 . . ?
C211 C210 H210 119.8 . . ?
C113 C118 C117 119.2(3) . . ?
C113 C118 H118 120.4 . . ?
C117 C118 H118 120.4 . . ?
C104 C105 C106 120.8(4) . . ?
C104 C105 H105 119.6 . . ?
C106 C105 H105 119.6 . . ?
C204 C205 C206 120.5(3) . . ?
C204 C205 H205 119.7 . . ?
C206 C205 H205 119.7 . . ?
C116 C117 C118 120.7(4) . . ?
C116 C117 H117 119.7 . . ?
C118 C117 H117 119.7 . . ?
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
O3S C3S H3S1 109.5 . . ?
O3S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
O3S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
O2S C2S H2S1 109.5 . . ?
O2S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
O2S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?



# END of CIF
####################################################################### 
# 
# 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_Re2-bpb_220K
_database_code_depnum_ccdc_archive 'CCDC 2329324'
loop_
_audit_author_name
_audit_author_address
'Michal Liberka'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2024-09-13 deposited with the CCDC.	2024-10-02 downloaded from the CCDC.
;

_audit_creation_date             2022-03-06T16:32:14-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C24 H12 N12 Re2, 4(C24 H20 P), 6(C H4 O)'
_chemical_formula_sum            'C126 H116 N12 O6 P4 Re2'
_chemical_formula_weight         2390.61

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2841(7)
_cell_length_b                   12.1390(7)
_cell_length_c                   23.7466(15)
_cell_angle_alpha                104.259(2)
_cell_angle_beta                 95.067(2)
_cell_angle_gamma                100.800(2)
_cell_volume                     2794.0(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    46995
_cell_measurement_theta_min      2.682
_cell_measurement_theta_max      25.681
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.3
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1214

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5001
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0998
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_number            46995
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.682
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             10610
_reflns_number_gt                9701
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#
_computing_data_collection       'APEX4 (Bruker, 2021)'
_computing_cell_refinement       'SAINT (Bruker, 2021)'
_computing_data_reduction        'SAINT (Bruker, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 2021.1.0 (Macrae, 2020)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0349P)²+2.0376P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10610
_refine_ls_number_parameters     677
_refine_ls_number_restraints     12
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0835
_refine_ls_wR_factor_gt          0.0816
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.672
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.093

# start Validation Reply Form 
_vrf_PLAT910_Re2-bpb_220K        
;
RESPONSE: Missing reflections below Theta(Min) correspond to hkl values for
reflections that the intensity is strongly affected by the X-ray beam.
;
# end Validation Reply Form

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.231 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re01 Re 0.42593(2) 0.20419(2) 0.75298(2) 0.02849(6) Uani 1 1 d . . . . .
P2 P 0.90484(9) 0.76419(8) 0.88754(4) 0.02910(19) Uani 1 1 d . . . . .
P1 P 0.78722(9) 0.62046(8) 0.57966(4) 0.03100(19) Uani 1 1 d . . . . .
N6 N 0.2867(3) 0.2965(2) 0.82382(11) 0.0275(6) Uani 1 1 d . . . . .
C3 C 0.4363(4) 0.3672(3) 0.73555(15) 0.0346(8) Uani 1 1 d . . . . .
C2 C 0.5685(3) 0.2804(3) 0.82823(17) 0.0344(8) Uani 1 1 d . . . . .
C8 C 0.1423(3) 0.3986(3) 0.90916(13) 0.0249(7) Uani 1 1 d . . . . .
N3 N 0.4374(4) 0.4575(3) 0.72785(15) 0.0491(9) Uani 1 1 d . . . . .
C201 C 0.9056(3) 0.6336(3) 0.83239(14) 0.0309(7) Uani 1 1 d . . . . .
C6 C 0.3310(3) 0.4058(3) 0.85654(14) 0.0279(7) Uani 1 1 d . . . . .
H6 H 0.411004 0.448188 0.850247 0.034 Uiso 1 1 calc R U . . .
C7 C 0.2630(3) 0.4592(3) 0.89955(14) 0.0270(7) Uani 1 1 d . . . . .
H7 H 0.298182 0.535331 0.921865 0.032 Uiso 1 1 calc R U . . .
N2 N 0.6367(3) 0.3205(4) 0.87285(17) 0.0550(10) Uani 1 1 d . . . . .
C12 C 0.1381(3) 0.5209(3) 1.00959(14) 0.0261(7) Uani 1 1 d . . . . .
H12 H 0.230978 0.535328 1.015962 0.031 Uiso 1 1 calc R U . . .
C4 C 0.2384(4) 0.1488(3) 0.70107(16) 0.0400(9) Uani 1 1 d . . . . .
C206 C 0.7922(4) 0.5806(4) 0.79053(16) 0.0432(9) Uani 1 1 d . . . . .
H206 H 0.719384 0.61568 0.789566 0.052 Uiso 1 1 calc R U . . .
C11 C 0.0693(3) 0.4526(3) 0.95564(14) 0.0245(7) Uani 1 1 d . . . . .
C9 C 0.0955(3) 0.2862(3) 0.87415(15) 0.0310(7) Uani 1 1 d . . . . .
H9 H 0.014153 0.242755 0.878503 0.037 Uiso 1 1 calc R U . . .
C5 C 0.3737(4) 0.0684(3) 0.79315(16) 0.0351(8) Uani 1 1 d . . . . .
C13 C 0.0699(3) 0.5677(3) 1.05388(14) 0.0273(7) Uani 1 1 d . . . . .
H13 H 0.116775 0.612652 1.090035 0.033 Uiso 1 1 calc R U . . .
C10 C 0.1697(3) 0.2386(3) 0.83278(15) 0.0317(7) Uani 1 1 d . . . . .
H10 H 0.13683 0.162452 0.809988 0.038 Uiso 1 1 calc R U . . .
C207 C 1.0697(3) 0.8154(3) 0.92878(15) 0.0305(7) Uani 1 1 d . . . . .
C213 C 0.7881(3) 0.7368(3) 0.93725(15) 0.0315(7) Uani 1 1 d . . . . .
C219 C 0.8594(3) 0.8704(3) 0.85260(15) 0.0323(7) Uani 1 1 d . . . . .
N4 N 0.1322(4) 0.1193(4) 0.67441(17) 0.0635(11) Uani 1 1 d . . . . .
C218 C 0.6943(3) 0.6330(3) 0.92468(15) 0.0336(8) Uiso 1 1 d . . . . .
H218 H 0.692327 0.574923 0.890524 0.04 Uiso 1 1 calc R U . . .
C107 C 0.8100(3) 0.6288(3) 0.50642(16) 0.0344(8) Uani 1 1 d . . . . .
C208 C 1.1728(3) 0.8796(3) 0.90803(16) 0.0334(8) Uani 1 1 d . . . . .
H208 H 1.15468 0.904831 0.874817 0.04 Uiso 1 1 calc R U . . .
N5 N 0.3418(4) -0.0009(3) 0.81675(16) 0.0536(9) Uani 1 1 d . . . . .
C113 C 0.9414(3) 0.6734(3) 0.62918(15) 0.0322(7) Uani 1 1 d . . . . .
C216 C 0.6053(4) 0.7006(4) 1.01401(17) 0.0408(9) Uani 1 1 d . . . . .
H216 H 0.542944 0.688823 1.039179 0.049 Uiso 1 1 calc R U . . .
C119 C 0.6705(3) 0.7075(3) 0.60612(16) 0.0352(8) Uani 1 1 d . . . . .
C212 C 1.0990(4) 0.7772(3) 0.97849(16) 0.0387(9) Uani 1 1 d . . . . .
H212 H 1.031159 0.733609 0.992449 0.046 Uiso 1 1 calc R U . . .
C106 C 0.6114(4) 0.4385(3) 0.60255(15) 0.0374(8) Uani 1 1 d . . . . .
H106 H 0.569019 0.494727 0.622223 0.045 Uiso 1 1 calc R U . . .
C220 C 0.9215(4) 0.8910(4) 0.80523(17) 0.0431(9) Uani 1 1 d . . . . .
H220 H 0.984475 0.849009 0.791446 0.052 Uiso 1 1 calc R U . . .
C105 C 0.5636(4) 0.3223(4) 0.59954(17) 0.0463(10) Uani 1 1 d . . . . .
H105 H 0.488837 0.300543 0.616938 0.056 Uiso 1 1 calc R U . . .
C101 C 0.7221(3) 0.4712(3) 0.57638(16) 0.0342(8) Uani 1 1 d . . . . .
C114 C 1.0033(4) 0.5985(4) 0.65167(17) 0.0422(9) Uani 1 1 d . . . . .
H114 H 0.965546 0.519139 0.64094 0.051 Uiso 1 1 calc R U . . .
C217 C 0.6034(3) 0.6156(4) 0.96300(16) 0.0380(9) Uani 1 1 d . . . . .
H217 H 0.540309 0.545801 0.954272 0.046 Uiso 1 1 calc R U . . .
C215 C 0.7004(4) 0.8031(4) 1.02737(17) 0.0420(9) Uani 1 1 d . . . . .
H215 H 0.703822 0.85973 1.06225 0.05 Uiso 1 1 calc R U . . .
C224 C 0.7628(4) 0.9312(4) 0.87142(17) 0.0427(9) Uani 1 1 d . . . . .
H224 H 0.71997 0.917506 0.902701 0.051 Uiso 1 1 calc R U . . .
C116 C 1.1778(4) 0.7592(4) 0.70575(18) 0.0462(10) Uani 1 1 d . . . . .
H116 H 1.258001 0.787801 0.73108 0.055 Uiso 1 1 calc R U . . .
C214 C 0.7903(4) 0.8221(4) 0.98931(17) 0.0416(9) Uani 1 1 d . . . . .
H214 H 0.853072 0.892078 0.998299 0.05 Uiso 1 1 calc R U . . .
C115 C 1.1219(4) 0.6419(4) 0.69027(18) 0.0471(10) Uani 1 1 d . . . . .
H115 H 1.16337 0.591696 0.705618 0.057 Uiso 1 1 calc R U . . .
C202 C 1.0158(4) 0.5821(3) 0.83153(16) 0.0373(8) Uani 1 1 d . . . . .
H202 H 1.091923 0.617059 0.858886 0.045 Uiso 1 1 calc R U . . .
C108 C 0.9009(4) 0.7204(4) 0.49674(19) 0.0452(9) Uani 1 1 d . . . . .
H108 H 0.957534 0.774785 0.528033 0.054 Uiso 1 1 calc R U . . .
C223 C 0.7300(5) 1.0120(4) 0.84396(19) 0.0527(11) Uani 1 1 d . . . . .
H223 H 0.66456 1.052125 0.856494 0.063 Uiso 1 1 calc R U . . .
C104 C 0.6267(4) 0.2391(4) 0.5708(2) 0.0536(11) Uani 1 1 d . . . . .
H104 H 0.594215 0.161119 0.568633 0.064 Uiso 1 1 calc R U . A 1
C221 C 0.8898(5) 0.9733(4) 0.77881(18) 0.0487(10) Uani 1 1 d . . . . .
H221 H 0.933296 0.988228 0.747916 0.058 Uiso 1 1 calc R U . . .
C209 C 1.3014(4) 0.9055(3) 0.93685(17) 0.0400(9) Uani 1 1 d . . . . .
H209 H 1.369693 0.948857 0.923041 0.048 Uiso 1 1 calc R U . . .
C203 C 1.0120(5) 0.4792(4) 0.79012(17) 0.0474(10) Uani 1 1 d . . . . .
H203 H 1.086545 0.446024 0.788962 0.057 Uiso 1 1 calc R U . . .
C211 C 1.2295(4) 0.8043(4) 1.00699(18) 0.0446(9) Uani 1 1 d . . . . .
H211 H 1.24911 0.77966 1.040241 0.054 Uiso 1 1 calc R U . . .
C204 C 0.8979(5) 0.4249(4) 0.75023(18) 0.0540(11) Uani 1 1 d . . . . .
H204 H 0.894849 0.354165 0.723233 0.065 Uiso 1 1 calc R U . . .
C124 C 0.6589(4) 0.7351(4) 0.66530(18) 0.0471(10) Uani 1 1 d . . . . .
H124 H 0.711268 0.708991 0.690996 0.057 Uiso 1 1 calc R U . . .
C102 C 0.7858(4) 0.3859(4) 0.5472(2) 0.0496(10) Uani 1 1 d . . . . .
H102 H 0.859984 0.406734 0.529306 0.06 Uiso 1 1 calc R U . B 1
C122 C 0.4919(5) 0.8407(4) 0.6483(2) 0.0633(13) Uani 1 1 d . . . . .
H122 H 0.432272 0.886053 0.662461 0.076 Uiso 1 1 calc R U . . .
C222 C 0.7944(5) 1.0334(4) 0.79773(18) 0.0514(11) Uani 1 1 d . . . . .
H222 H 0.773029 1.088549 0.779499 0.062 Uiso 1 1 calc R U . . .
C117 C 1.1164(4) 0.8343(4) 0.68420(19) 0.0477(10) Uani 1 1 d . . . . .
H117 H 1.154462 0.913635 0.695524 0.057 Uiso 1 1 calc R U . . .
C118 C 0.9987(4) 0.7929(4) 0.64583(18) 0.0433(9) Uani 1 1 d . . . . .
H118 H 0.957526 0.843982 0.631096 0.052 Uiso 1 1 calc R U . . .
C112 C 0.7286(4) 0.5481(4) 0.45917(17) 0.0483(10) Uani 1 1 d . . . . .
H112 H 0.668202 0.486361 0.465382 0.058 Uiso 1 1 calc R U . . .
C110 C 0.8245(5) 0.6499(5) 0.39356(19) 0.0531(11) Uani 1 1 d . . . . .
H110 H 0.828815 0.657813 0.35576 0.064 Uiso 1 1 calc R U . . .
C123 C 0.5692(5) 0.8016(4) 0.6861(2) 0.0592(13) Uani 1 1 d . . . . .
H123 H 0.561152 0.820002 0.725877 0.071 Uiso 1 1 calc R U . . .
C111 C 0.7360(4) 0.5579(5) 0.40284(18) 0.0551(12) Uani 1 1 d . . . . .
H111 H 0.681466 0.502648 0.37122 0.066 Uiso 1 1 calc R U . . .
C120 C 0.5920(4) 0.7448(4) 0.56780(19) 0.0507(11) Uani 1 1 d . . . . .
H120 H 0.598486 0.724951 0.527906 0.061 Uiso 1 1 calc R U . . .
C109 C 0.9060(5) 0.7296(4) 0.4403(2) 0.0546(11) Uani 1 1 d . . . . .
H109 H 0.96609 0.791144 0.43385 0.066 Uiso 1 1 calc R U . . .
C210 C 1.3303(4) 0.8683(3) 0.98568(18) 0.0414(9) Uani 1 1 d . . . . .
H210 H 1.41784 0.886138 1.004505 0.05 Uiso 1 1 calc R U . . .
C205 C 0.7897(4) 0.4752(4) 0.75052(17) 0.0514(11) Uani 1 1 d . . . . .
H205 H 0.713363 0.438383 0.723552 0.062 Uiso 1 1 calc R U . . .
C121 C 0.5027(5) 0.8125(5) 0.5894(2) 0.0692(15) Uani 1 1 d . . . . .
H121 H 0.450194 0.838887 0.563829 0.083 Uiso 1 1 calc R U . . .
C3S C -0.2821(6) -0.0378(6) 0.4556(3) 0.0868(18) Uani 1 1 d . U . C 1
H3S1 H -0.338286 -0.03489 0.485911 0.13 Uiso 1 1 calc R U . C 1
H3S2 H -0.278807 -0.117228 0.438041 0.13 Uiso 1 1 calc R U . C 1
H3S3 H -0.317873 -0.005342 0.426208 0.13 Uiso 1 1 calc R U . C 1
O3S O -0.1531(7) 0.0264(7) 0.4798(3) 0.156(2) Uani 1 1 d . U . C 1
H3S H -0.139963 0.028572 0.514673 0.234 Uiso 1 1 calc R U . C 1
C2S C -0.1973(6) 0.0595(7) 0.6383(3) 0.091(2) Uani 1 1 d . . . D 2
H2S1 H -0.239133 -0.001653 0.654064 0.136 Uiso 1 1 calc R U . D 2
H2S2 H -0.264561 0.084823 0.617089 0.136 Uiso 1 1 calc R U . D 2
H2S3 H -0.14813 0.123778 0.669841 0.136 Uiso 1 1 calc R U . D 2
O2S O -0.1085(4) 0.0175(4) 0.59985(18) 0.0826(12) Uani 1 1 d . . . D 2
H2S H -0.031676 0.053259 0.613156 0.124 Uiso 1 1 calc R U . D 2
C1S C 0.4273(5) 0.7198(5) 0.8323(2) 0.0678(14) Uani 1 1 d . . . E 3
H1S1 H 0.45302 0.715724 0.871458 0.102 Uiso 1 1 calc R U . E 3
H1S2 H 0.341158 0.669508 0.816818 0.102 Uiso 1 1 calc R U . E 3
H1S3 H 0.422922 0.798433 0.832972 0.102 Uiso 1 1 calc R U . E 3
O1S O 0.5195(4) 0.6853(4) 0.7976(2) 0.1072(18) Uani 1 1 d . . . E 3
H1S H 0.481006 0.63643 0.767513 0.161 Uiso 1 1 calc R U . E 3
N1 N 0.5182(4) 0.1480(3) 0.70496(15) 0.0540(9) Uani 1 1 d . . . F 3
C103 C 0.7379(5) 0.2710(4) 0.5452(2) 0.0599(12) Uani 1 1 d . . . G 1
H103 H 0.780943 0.214377 0.526461 0.072 Uiso 1 1 calc R U . G 1



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re01 N1 1.648(3) . ?
Re01 C4 2.092(4) . ?
Re01 C2 2.101(4) . ?
Re01 C3 2.105(4) . ?
Re01 C5 2.110(4) . ?
Re01 N6 2.497(3) . ?
P2 C201 1.792(4) . ?
P2 C207 1.797(3) . ?
P2 C213 1.800(3) . ?
P2 C219 1.803(4) . ?
P1 C101 1.790(4) . ?
P1 C113 1.796(4) . ?
P1 C119 1.799(4) . ?
P1 C107 1.800(4) . ?
N6 C6 1.332(4) . ?
N6 C10 1.338(4) . ?
C3 N3 1.153(5) . ?
C2 N2 1.157(5) . ?
C8 C9 1.382(5) . ?
C8 C7 1.388(4) . ?
C8 C11 1.479(4) . ?
C201 C202 1.393(5) . ?
C201 C206 1.400(5) . ?
C6 C7 1.386(4) . ?
C6 H6 0.93 . ?
C7 H7 0.93 . ?
C12 C13 1.380(5) . ?
C12 C11 1.388(5) . ?
C12 H12 0.93 . ?
C4 N4 1.158(5) . ?
C206 C205 1.387(6) . ?
C206 H206 0.93 . ?
C11 C13 1.394(4) 2_567 ?
C9 C10 1.378(5) . ?
C9 H9 0.93 . ?
C5 N5 1.136(5) . ?
C13 H13 0.93 . ?
C10 H10 0.93 . ?
C207 C208 1.396(5) . ?
C207 C212 1.399(5) . ?
C213 C218 1.385(5) . ?
C213 C214 1.398(5) . ?
C219 C224 1.387(5) . ?
C219 C220 1.393(5) . ?
C218 C217 1.385(5) . ?
C218 H218 0.93 . ?
C107 C112 1.381(6) . ?
C107 C108 1.391(6) . ?
C208 C209 1.377(5) . ?
C208 H208 0.93 . ?
C113 C114 1.384(5) . ?
C113 C118 1.401(5) . ?
C216 C215 1.378(6) . ?
C216 C217 1.380(6) . ?
C216 H216 0.93 . ?
C119 C120 1.376(6) . ?
C119 C124 1.384(5) . ?
C212 C211 1.390(5) . ?
C212 H212 0.93 . ?
C106 C101 1.384(5) . ?
C106 C105 1.386(6) . ?
C106 H106 0.93 . ?
C220 C221 1.376(6) . ?
C220 H220 0.93 . ?
C105 C104 1.374(6) . ?
C105 H105 0.93 . ?
C101 C102 1.401(5) . ?
C114 C115 1.389(5) . ?
C114 H114 0.93 . ?
C217 H217 0.93 . ?
C215 C214 1.377(5) . ?
C215 H215 0.93 . ?
C224 C223 1.379(6) . ?
C224 H224 0.93 . ?
C116 C115 1.375(6) . ?
C116 C117 1.372(6) . ?
C116 H116 0.93 . ?
C214 H214 0.93 . ?
C115 H115 0.93 . ?
C202 C203 1.377(6) . ?
C202 H202 0.93 . ?
C108 C109 1.376(6) . ?
C108 H108 0.93 . ?
C223 C222 1.384(6) . ?
C223 H223 0.93 . ?
C104 C103 1.378(7) . ?
C104 H104 0.93 . ?
C221 C222 1.372(6) . ?
C221 H221 0.93 . ?
C209 C210 1.373(6) . ?
C209 H209 0.93 . ?
C203 C204 1.384(6) . ?
C203 H203 0.93 . ?
C211 C210 1.385(6) . ?
C211 H211 0.93 . ?
C204 C205 1.365(7) . ?
C204 H204 0.93 . ?
C124 C123 1.381(6) . ?
C124 H124 0.93 . ?
C102 C103 1.377(6) . ?
C102 H102 0.93 . ?
C122 C123 1.375(7) . ?
C122 C121 1.375(7) . ?
C122 H122 0.93 . ?
C222 H222 0.93 . ?
C117 C118 1.379(6) . ?
C117 H117 0.93 . ?
C118 H118 0.93 . ?
C112 C111 1.380(6) . ?
C112 H112 0.93 . ?
C110 C109 1.369(7) . ?
C110 C111 1.378(7) . ?
C110 H110 0.93 . ?
C123 H123 0.93 . ?
C111 H111 0.93 . ?
C120 C121 1.393(6) . ?
C120 H120 0.93 . ?
C109 H109 0.93 . ?
C210 H210 0.93 . ?
C205 H205 0.93 . ?
C121 H121 0.93 . ?
C3S O3S 1.399(8) . ?
C3S H3S1 0.96 . ?
C3S H3S2 0.96 . ?
C3S H3S3 0.96 . ?
O3S H3S 0.82 . ?
C2S O2S 1.422(7) . ?
C2S H2S1 0.96 . ?
C2S H2S2 0.96 . ?
C2S H2S3 0.96 . ?
O2S H2S 0.82 . ?
C1S O1S 1.367(6) . ?
C1S H1S1 0.96 . ?
C1S H1S2 0.96 . ?
C1S H1S3 0.96 . ?
O1S H1S 0.82 . ?
C103 H103 0.93 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Re01 C4 99.68(18) . . ?
N1 Re01 C2 101.61(17) . . ?
C4 Re01 C2 158.61(15) . . ?
N1 Re01 C3 99.69(17) . . ?
C4 Re01 C3 87.72(14) . . ?
C2 Re01 C3 90.72(14) . . ?
N1 Re01 C5 101.36(17) . . ?
C4 Re01 C5 89.12(14) . . ?
C2 Re01 C5 84.72(14) . . ?
C3 Re01 C5 158.95(14) . . ?
N1 Re01 N6 177.55(15) . . ?
C4 Re01 N6 79.98(13) . . ?
C2 Re01 N6 78.84(11) . . ?
C3 Re01 N6 77.88(12) . . ?
C5 Re01 N6 81.07(12) . . ?
C201 P2 C207 107.59(17) . . ?
C201 P2 C213 111.29(17) . . ?
C207 P2 C213 108.27(16) . . ?
C201 P2 C219 109.18(17) . . ?
C207 P2 C219 111.31(17) . . ?
C213 P2 C219 109.20(16) . . ?
C101 P1 C113 109.66(17) . . ?
C101 P1 C119 110.08(17) . . ?
C113 P1 C119 108.47(17) . . ?
C101 P1 C107 107.88(18) . . ?
C113 P1 C107 111.81(17) . . ?
C119 P1 C107 108.93(17) . . ?
C6 N6 C10 117.3(3) . . ?
C6 N6 Re01 120.1(2) . . ?
C10 N6 Re01 122.5(2) . . ?
N3 C3 Re01 176.6(3) . . ?
N2 C2 Re01 173.2(3) . . ?
C9 C8 C7 117.1(3) . . ?
C9 C8 C11 122.1(3) . . ?
C7 C8 C11 120.8(3) . . ?
C202 C201 C206 119.4(3) . . ?
C202 C201 P2 121.0(3) . . ?
C206 C201 P2 119.6(3) . . ?
N6 C6 C7 122.9(3) . . ?
N6 C6 H6 118.6 . . ?
C7 C6 H6 118.6 . . ?
C6 C7 C8 119.7(3) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C13 C12 C11 120.6(3) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
N4 C4 Re01 177.2(4) . . ?
C205 C206 C201 119.3(4) . . ?
C205 C206 H206 120.3 . . ?
C201 C206 H206 120.3 . . ?
C12 C11 C13 119.5(3) . 2_567 ?
C12 C11 C8 120.4(3) . . ?
C13 C11 C8 120.1(3) 2_567 . ?
C10 C9 C8 119.8(3) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
N5 C5 Re01 176.2(4) . . ?
C12 C13 C11 119.9(3) . 2_567 ?
C12 C13 H13 120 . . ?
C11 C13 H13 120 2_567 . ?
N6 C10 C9 123.2(3) . . ?
N6 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
C208 C207 C212 119.3(3) . . ?
C208 C207 P2 121.2(3) . . ?
C212 C207 P2 119.0(3) . . ?
C218 C213 C214 119.0(3) . . ?
C218 C213 P2 121.2(3) . . ?
C214 C213 P2 119.8(3) . . ?
C224 C219 C220 119.1(3) . . ?
C224 C219 P2 121.4(3) . . ?
C220 C219 P2 119.4(3) . . ?
C213 C218 C217 119.9(3) . . ?
C213 C218 H218 120 . . ?
C217 C218 H218 120 . . ?
C112 C107 C108 119.3(4) . . ?
C112 C107 P1 119.3(3) . . ?
C108 C107 P1 121.2(3) . . ?
C209 C208 C207 119.8(3) . . ?
C209 C208 H208 120.1 . . ?
C207 C208 H208 120.1 . . ?
C114 C113 C118 119.6(3) . . ?
C114 C113 P1 121.1(3) . . ?
C118 C113 P1 119.3(3) . . ?
C215 C216 C217 119.5(3) . . ?
C215 C216 H216 120.2 . . ?
C217 C216 H216 120.2 . . ?
C120 C119 C124 120.3(4) . . ?
C120 C119 P1 120.4(3) . . ?
C124 C119 P1 119.3(3) . . ?
C211 C212 C207 120.0(4) . . ?
C211 C212 H212 120 . . ?
C207 C212 H212 120 . . ?
C101 C106 C105 120.2(4) . . ?
C101 C106 H106 119.9 . . ?
C105 C106 H106 119.9 . . ?
C221 C220 C219 120.1(4) . . ?
C221 C220 H220 119.9 . . ?
C219 C220 H220 119.9 . . ?
C104 C105 C106 120.0(4) . . ?
C104 C105 H105 120 . . ?
C106 C105 H105 120 . . ?
C106 C101 C102 119.4(4) . . ?
C106 C101 P1 121.5(3) . . ?
C102 C101 P1 119.1(3) . . ?
C113 C114 C115 119.9(4) . . ?
C113 C114 H114 120 . . ?
C115 C114 H114 120 . . ?
C216 C217 C218 120.8(4) . . ?
C216 C217 H217 119.6 . . ?
C218 C217 H217 119.6 . . ?
C216 C215 C214 120.3(4) . . ?
C216 C215 H215 119.9 . . ?
C214 C215 H215 119.9 . . ?
C223 C224 C219 120.3(4) . . ?
C223 C224 H224 119.9 . . ?
C219 C224 H224 119.9 . . ?
C115 C116 C117 120.6(4) . . ?
C115 C116 H116 119.7 . . ?
C117 C116 H116 119.7 . . ?
C215 C214 C213 120.5(4) . . ?
C215 C214 H214 119.8 . . ?
C213 C214 H214 119.8 . . ?
C116 C115 C114 119.8(4) . . ?
C116 C115 H115 120.1 . . ?
C114 C115 H115 120.1 . . ?
C203 C202 C201 119.9(4) . . ?
C203 C202 H202 120 . . ?
C201 C202 H202 120 . . ?
C109 C108 C107 119.2(4) . . ?
C109 C108 H108 120.4 . . ?
C107 C108 H108 120.4 . . ?
C224 C223 C222 120.0(4) . . ?
C224 C223 H223 120 . . ?
C222 C223 H223 120 . . ?
C105 C104 C103 120.2(4) . . ?
C105 C104 H104 119.9 . . ?
C103 C104 H104 119.9 . . ?
C222 C221 C220 120.5(4) . . ?
C222 C221 H221 119.8 . . ?
C220 C221 H221 119.8 . . ?
C210 C209 C208 121.0(4) . . ?
C210 C209 H209 119.5 . . ?
C208 C209 H209 119.5 . . ?
C202 C203 C204 120.4(4) . . ?
C202 C203 H203 119.8 . . ?
C204 C203 H203 119.8 . . ?
C210 C211 C212 119.8(4) . . ?
C210 C211 H211 120.1 . . ?
C212 C211 H211 120.1 . . ?
C205 C204 C203 120.0(4) . . ?
C205 C204 H204 120 . . ?
C203 C204 H204 120 . . ?
C123 C124 C119 119.8(4) . . ?
C123 C124 H124 120.1 . . ?
C119 C124 H124 120.1 . . ?
C103 C102 C101 119.6(4) . . ?
C103 C102 H102 120.2 . . ?
C101 C102 H102 120.2 . . ?
C123 C122 C121 120.0(4) . . ?
C123 C122 H122 120 . . ?
C121 C122 H122 120 . . ?
C221 C222 C223 120.0(4) . . ?
C221 C222 H222 120 . . ?
C223 C222 H222 120 . . ?
C116 C117 C118 120.3(4) . . ?
C116 C117 H117 119.8 . . ?
C118 C117 H117 119.8 . . ?
C117 C118 C113 119.6(4) . . ?
C117 C118 H118 120.2 . . ?
C113 C118 H118 120.2 . . ?
C107 C112 C111 120.7(4) . . ?
C107 C112 H112 119.7 . . ?
C111 C112 H112 119.7 . . ?
C109 C110 C111 119.6(4) . . ?
C109 C110 H110 120.2 . . ?
C111 C110 H110 120.2 . . ?
C122 C123 C124 120.2(4) . . ?
C122 C123 H123 119.9 . . ?
C124 C123 H123 119.9 . . ?
C110 C111 C112 119.8(4) . . ?
C110 C111 H111 120.1 . . ?
C112 C111 H111 120.1 . . ?
C119 C120 C121 119.3(4) . . ?
C119 C120 H120 120.3 . . ?
C121 C120 H120 120.3 . . ?
C110 C109 C108 121.4(4) . . ?
C110 C109 H109 119.3 . . ?
C108 C109 H109 119.3 . . ?
C209 C210 C211 120.2(4) . . ?
C209 C210 H210 119.9 . . ?
C211 C210 H210 119.9 . . ?
C204 C205 C206 120.8(4) . . ?
C204 C205 H205 119.6 . . ?
C206 C205 H205 119.6 . . ?
C122 C121 C120 120.4(5) . . ?
C122 C121 H121 119.8 . . ?
C120 C121 H121 119.8 . . ?
O3S C3S H3S1 109.5 . . ?
O3S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
O3S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
C3S O3S H3S 109.5 . . ?
O2S C2S H2S1 109.5 . . ?
O2S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
O2S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C2S O2S H2S 109.5 . . ?
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C1S O1S H1S 109.5 . . ?
C104 C103 C102 120.6(4) . . ?
C104 C103 H103 119.7 . . ?
C102 C103 H103 119.7 . . ?



# END of CIF
####################################################################### 
# 
# 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_Re2-bpb_200K
_database_code_depnum_ccdc_archive 'CCDC 2329323'
loop_
_audit_author_name
_audit_author_address
'Michal Liberka'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2024-09-13 deposited with the CCDC.	2024-10-02 downloaded from the CCDC.
;

_audit_creation_date             2022-03-06T16:30:07-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C24 H12 N12 Re2, 4(C24 H20 P), 6(C H4 O)'
_chemical_formula_sum            'C126 H116 N12 O6 P4 Re2'
_chemical_formula_weight         2390.61

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2672(6)
_cell_length_b                   12.1191(7)
_cell_length_c                   23.7322(13)
_cell_angle_alpha                104.192(2)
_cell_angle_beta                 95.174(2)
_cell_angle_gamma                100.752(2)
_cell_volume                     2783.8(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    46664
_cell_measurement_theta_min      2.683
_cell_measurement_theta_max      25.681
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.3
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1214

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5001
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_number            46664
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.683
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             10573
_reflns_number_gt                9796
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'APEX4 (Bruker, 2021)'
_computing_cell_refinement       'SAINT (Bruker, 2021)'
_computing_data_reduction        'SAINT (Bruker, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 2021.1.0 (Macrae, 2020)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0276P)²+2.4766P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10573
_refine_ls_number_parameters     682
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0257
_refine_ls_wR_factor_ref         0.0612
_refine_ls_wR_factor_gt          0.0598
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.462
_refine_diff_density_min         -0.72
_refine_diff_density_rms         0.072

# start Validation Reply Form 
_vrf_PLAT910_Re2-bpb_200K        
;
RESPONSE: Missing reflections below Theta(Min) correspond to hkl values for
reflections that the intensity is strongly affected by the X-ray beam.
;
# end Validation Reply Form

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.231 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re01 Re 0.42554(2) 0.20452(2) 0.75256(2) 0.02509(4) Uani 1 1 d . . . . .
P1 P 0.90413(7) 0.76397(6) 0.88718(3) 0.02609(15) Uani 1 1 d . . . . .
P2 P 0.78753(7) 0.62048(6) 0.58009(3) 0.02747(16) Uani 1 1 d . . . . .
N6 N 0.2868(2) 0.29676(19) 0.82375(10) 0.0246(5) Uani 1 1 d . . . . .
C3 C 0.4356(3) 0.3679(3) 0.73549(12) 0.0304(6) Uani 1 1 d . . . . .
N3 N 0.4360(3) 0.4581(2) 0.72790(12) 0.0427(7) Uani 1 1 d . . . . .
C2 C 0.5692(3) 0.2810(3) 0.82827(14) 0.0322(7) Uani 1 1 d . . . . .
C6 C 0.3312(3) 0.4064(2) 0.85664(12) 0.0253(6) Uani 1 1 d . . . . .
H6 H 0.41147 0.448726 0.850445 0.03 Uiso 1 1 calc R U . . .
N2 N 0.6365(3) 0.3211(3) 0.87263(13) 0.0498(7) Uani 1 1 d . . . . .
C7 C 0.2636(3) 0.4599(2) 0.89936(12) 0.0239(6) Uani 1 1 d . . . . .
H7 H 0.298712 0.536251 0.921495 0.029 Uiso 1 1 calc R U . . .
C10 C 0.1696(3) 0.2383(2) 0.83274(12) 0.0279(6) Uani 1 1 d . . . . .
H10 H 0.13687 0.16201 0.810025 0.033 Uiso 1 1 calc R U . . .
C8 C 0.1429(3) 0.3992(2) 0.90915(11) 0.0224(5) Uani 1 1 d . . . . .
C5 C 0.3729(3) 0.0680(3) 0.79247(13) 0.0302(6) Uani 1 1 d . . . . .
C9 C 0.0955(3) 0.2862(2) 0.87417(12) 0.0272(6) Uani 1 1 d . . . . .
H9 H 0.014161 0.24283 0.878637 0.033 Uiso 1 1 calc R U . . .
C102 C 0.6936(3) 0.6318(3) 0.92420(13) 0.0290(6) Uani 1 1 d . . . . .
H102 H 0.691758 0.573662 0.890093 0.035 Uiso 1 1 calc R U . . .
C13 C -0.1382(3) 0.4787(2) 0.99032(12) 0.0238(6) Uani 1 1 d . . . . .
H13 H -0.23123 0.463826 0.98384 0.029 Uiso 1 1 calc R U . . .
C119 C 0.9049(3) 0.6331(2) 0.83206(12) 0.0284(6) Uani 1 1 d . . . . .
C12 C -0.0701(3) 0.4320(2) 0.94614(12) 0.0237(6) Uani 1 1 d . . . . .
H12 H -0.117293 0.38697 0.910016 0.028 Uiso 1 1 calc R U . . .
C101 C 0.7871(3) 0.7364(2) 0.93686(12) 0.0276(6) Uani 1 1 d . . . . .
N4 N 0.1306(3) 0.1198(3) 0.67410(13) 0.0535(8) Uani 1 1 d . . . . .
C113 C 0.8590(3) 0.8703(2) 0.85213(13) 0.0298(6) Uani 1 1 d . . . . .
C207 C 0.8106(3) 0.6283(3) 0.50682(13) 0.0308(6) Uani 1 1 d . . . . .
C4 C 0.2365(3) 0.1494(3) 0.70067(13) 0.0349(7) Uani 1 1 d . . . . .
C107 C 1.0693(3) 0.8152(2) 0.92884(12) 0.0276(6) Uani 1 1 d . . . . .
C103 C 0.6029(3) 0.6147(3) 0.96278(14) 0.0347(7) Uani 1 1 d . . . . .
H103 H 0.540064 0.544692 0.954246 0.042 Uiso 1 1 calc R U . . .
C11 C 0.0697(3) 0.4521(2) 0.95536(11) 0.0219(5) Uani 1 1 d . . . . .
C124 C 0.7915(3) 0.5798(3) 0.79037(13) 0.0387(7) Uani 1 1 d . . . . .
H124 H 0.718271 0.614765 0.789508 0.046 Uiso 1 1 calc R U . . .
N5 N 0.3427(3) -0.0005(2) 0.81713(13) 0.0480(7) Uani 1 1 d . . . . .
C201 C 0.7217(3) 0.4710(2) 0.57713(13) 0.0298(6) Uani 1 1 d . . . . .
C112 C 1.1728(3) 0.8791(2) 0.90772(13) 0.0311(6) Uani 1 1 d . . . . .
H112 H 1.154852 0.903769 0.874246 0.037 Uiso 1 1 calc R U . . .
C213 C 0.9416(3) 0.6739(2) 0.62989(12) 0.0287(6) Uani 1 1 d . . . . .
C206 C 0.6097(3) 0.4387(3) 0.60224(13) 0.0330(7) Uani 1 1 d . . . . .
H206 H 0.566548 0.495221 0.621094 0.04 Uiso 1 1 calc R U . . .
C104 C 0.6048(3) 0.7000(3) 1.01369(14) 0.0367(7) Uani 1 1 d . . . . .
H104 H 0.542602 0.688048 1.038947 0.044 Uiso 1 1 calc R U . . .
C118 C 0.9221(3) 0.8908(3) 0.80478(14) 0.0372(7) Uani 1 1 d . . . . .
H118 H 0.985112 0.848634 0.791081 0.045 Uiso 1 1 calc R U . . .
C204 C 0.6257(3) 0.2393(3) 0.57201(16) 0.0452(8) Uani 1 1 d . . . . .
H204 H 0.593015 0.161393 0.570171 0.054 Uiso 1 1 calc R U . . .
C106 C 0.7897(3) 0.8221(3) 0.98879(14) 0.0371(7) Uani 1 1 d . . . . .
H106 H 0.852631 0.892137 0.997666 0.045 Uiso 1 1 calc R U . . .
C202 C 0.7865(3) 0.3856(3) 0.54914(16) 0.0428(8) Uani 1 1 d . . . . .
H202 H 0.86198 0.406419 0.531936 0.051 Uiso 1 1 calc R U . . .
C205 C 0.5608(3) 0.3227(3) 0.59964(14) 0.0402(8) Uani 1 1 d . . . . .
H205 H 0.484871 0.301261 0.616405 0.048 Uiso 1 1 calc R U . . .
C219 C 0.6710(3) 0.7077(2) 0.60596(13) 0.0304(6) Uani 1 1 d . . . . .
C108 C 1.0990(3) 0.7770(3) 0.97829(13) 0.0346(7) Uani 1 1 d . . . . .
H108 H 1.031201 0.732691 0.991985 0.042 Uiso 1 1 calc R U . . .
C120 C 1.0150(3) 0.5814(3) 0.83149(13) 0.0337(7) Uani 1 1 d . . . . .
H120 H 1.091135 0.616387 0.85897 0.04 Uiso 1 1 calc R U . . .
C208 C 0.8993(3) 0.7205(3) 0.49690(15) 0.0404(8) Uani 1 1 d . . . . .
H208 H 0.954917 0.77588 0.528226 0.048 Uiso 1 1 calc R U . . .
C216 C 1.1792(3) 0.7602(3) 0.70670(14) 0.0408(8) Uani 1 1 d . . . . .
H216 H 1.259238 0.789085 0.732273 0.049 Uiso 1 1 calc R U . . .
C218 C 1.0041(3) 0.5992(3) 0.65291(14) 0.0359(7) Uani 1 1 d . . . . .
H218 H 0.966425 0.519728 0.642392 0.043 Uiso 1 1 calc R U . . .
C214 C 0.9994(3) 0.7935(3) 0.64618(14) 0.0371(7) Uani 1 1 d . . . . .
H214 H 0.957988 0.844593 0.631372 0.045 Uiso 1 1 calc R U . . .
C117 C 0.8904(4) 0.9741(3) 0.77835(14) 0.0436(8) Uani 1 1 d . . . . .
H117 H 0.93423 0.989499 0.74761 0.052 Uiso 1 1 calc R U . . .
C111 C 1.3016(3) 0.9052(3) 0.93690(14) 0.0347(7) Uani 1 1 d . . . . .
H111 H 1.370295 0.94796 0.923 0.042 Uiso 1 1 calc R U . . .
C224 C 0.6582(3) 0.7361(3) 0.66536(14) 0.0406(8) Uani 1 1 d . . . . .
H224 H 0.710657 0.710515 0.691428 0.049 Uiso 1 1 calc R U . . .
C215 C 1.1175(3) 0.8349(3) 0.68415(15) 0.0430(8) Uani 1 1 d . . . . .
H215 H 1.156231 0.914191 0.694722 0.052 Uiso 1 1 calc R U . . .
C105 C 0.6995(3) 0.8035(3) 1.02695(14) 0.0385(7) Uani 1 1 d . . . . .
H105 H 0.702324 0.860551 1.061616 0.046 Uiso 1 1 calc R U . . .
C212 C 0.7294(3) 0.5456(3) 0.45945(14) 0.0401(7) Uani 1 1 d . . . . .
H212 H 0.669827 0.483402 0.465732 0.048 Uiso 1 1 calc R U . . .
C210 C 0.8243(4) 0.6483(3) 0.39366(15) 0.0460(9) Uani 1 1 d . . . . .
H210 H 0.82863 0.655482 0.355718 0.055 Uiso 1 1 calc R U . . .
C114 C 0.7621(3) 0.9312(3) 0.87102(14) 0.0382(7) Uani 1 1 d . . . . .
H114 H 0.718941 0.917214 0.902196 0.046 Uiso 1 1 calc R U . . .
C121 C 1.0113(4) 0.4775(3) 0.78991(14) 0.0424(8) Uani 1 1 d . . . . .
H121 H 1.085689 0.443879 0.789008 0.051 Uiso 1 1 calc R U . . .
C222 C 0.4906(4) 0.8411(3) 0.64719(19) 0.0560(10) Uani 1 1 d . . . . .
H222 H 0.431132 0.887106 0.661053 0.067 Uiso 1 1 calc R U . . .
C116 C 0.7944(4) 1.0342(3) 0.79724(15) 0.0458(9) Uani 1 1 d . . . . .
H116 H 0.772958 1.089446 0.778984 0.055 Uiso 1 1 calc R U . . .
C203 C 0.7382(4) 0.2701(3) 0.54709(18) 0.0516(9) Uani 1 1 d . . . . .
H203 H 0.781739 0.213194 0.528894 0.062 Uiso 1 1 calc R U . . .
C115 C 0.7297(4) 1.0126(3) 0.84337(16) 0.0472(9) Uani 1 1 d . . . . .
H115 H 0.664323 1.052974 0.855836 0.057 Uiso 1 1 calc R U . . .
C209 C 0.9046(4) 0.7298(3) 0.44025(16) 0.0463(8) Uani 1 1 d . . . . .
H209 H 0.963379 0.792193 0.433676 0.056 Uiso 1 1 calc R U . . .
C217 C 1.1223(3) 0.6425(3) 0.69140(15) 0.0411(8) Uani 1 1 d . . . . .
H217 H 1.163524 0.592309 0.707013 0.049 Uiso 1 1 calc R U . . .
C109 C 1.2289(3) 0.8045(3) 1.00716(14) 0.0400(8) Uani 1 1 d . . . . .
H109 H 1.248115 0.779822 1.040517 0.048 Uiso 1 1 calc R U . . .
C211 C 0.7370(3) 0.5556(3) 0.40302(15) 0.0470(9) Uani 1 1 d . . . . .
H211 H 0.683205 0.499759 0.371348 0.056 Uiso 1 1 calc R U . . .
C223 C 0.5677(4) 0.8024(3) 0.68568(17) 0.0515(9) Uani 1 1 d . . . . .
H223 H 0.5588 0.82088 0.725362 0.062 Uiso 1 1 calc R U . . .
C122 C 0.8976(4) 0.4242(3) 0.74998(15) 0.0481(9) Uani 1 1 d . . . . .
H122 H 0.894656 0.353802 0.72268 0.058 Uiso 1 1 calc R U . . .
C110 C 1.3300(3) 0.8689(3) 0.98619(14) 0.0378(7) Uani 1 1 d . . . . .
H110 H 1.417343 0.887555 1.005515 0.045 Uiso 1 1 calc R U . . .
C123 C 0.7887(4) 0.4748(3) 0.75039(14) 0.0472(9) Uani 1 1 d . . . . .
H123 H 0.712105 0.438026 0.723448 0.057 Uiso 1 1 calc R U . . .
C220 C 0.5912(3) 0.7446(3) 0.56694(16) 0.0451(8) Uani 1 1 d . . . . .
H220 H 0.597662 0.724542 0.527036 0.054 Uiso 1 1 calc R U . . .
C221 C 0.5015(4) 0.8119(4) 0.58839(19) 0.0612(11) Uani 1 1 d . . . . .
H221 H 0.448265 0.837399 0.562596 0.073 Uiso 1 1 calc R U . . .
N1 N 0.5189(3) 0.1485(2) 0.70443(12) 0.0471(7) Uani 1 1 d . . . . .
C1S C 0.4274(4) 0.7212(4) 0.83289(18) 0.0579(10) Uani 1 1 d . . . A 1
H1S1 H 0.453211 0.714488 0.87161 0.087 Uiso 1 1 calc R U . A 1
H1S2 H 0.340576 0.67212 0.817097 0.087 Uiso 1 1 calc R U . A 1
H1S3 H 0.424332 0.800687 0.834821 0.087 Uiso 1 1 calc R U . A 1
O1S O 0.5194(3) 0.6871(3) 0.79723(18) 0.0941(12) Uani 1 1 d . . . A 1
H1S H 0.481687 0.631949 0.769464 0.141 Uiso 1 1 calc R U . A 1
O3S O -0.1523(5) 0.0264(4) 0.4804(2) 0.1189(14) Uani 1 1 d . . . B 2
H3S H -0.133039 0.024103 0.514328 0.178 Uiso 1 1 calc R U . B 2
C3S C -0.2835(5) -0.0359(4) 0.4590(3) 0.100(2) Uani 1 1 d . . . B 2
H3S1 H -0.33697 -0.027232 0.490302 0.15 Uiso 1 1 calc R U . B 2
H3S2 H -0.283629 -0.116874 0.443412 0.15 Uiso 1 1 calc R U . B 2
H3S3 H -0.320161 -0.006314 0.428491 0.15 Uiso 1 1 calc R U . B 2
C2S C -0.1986(5) 0.0553(5) 0.6365(2) 0.0803(14) Uani 1 1 d . . . C 3
H2S1 H -0.222342 0.001351 0.65938 0.12 Uiso 1 1 calc R U . C 3
H2S2 H -0.277776 0.061075 0.613572 0.12 Uiso 1 1 calc R U . C 3
H2S3 H -0.156722 0.130541 0.662144 0.12 Uiso 1 1 calc R U . C 3
O2S O -0.1079(3) 0.0151(3) 0.59832(13) 0.0702(8) Uani 1 1 d . . . C 3
H2S H -0.030733 0.04643 0.613744 0.105 Uiso 1 1 calc R U . C 3



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re01 N1 1.657(3) . ?
Re01 C4 2.100(3) . ?
Re01 C3 2.102(3) . ?
Re01 C5 2.110(3) . ?
Re01 C2 2.112(3) . ?
Re01 N6 2.497(2) . ?
P1 C119 1.793(3) . ?
P1 C107 1.800(3) . ?
P1 C101 1.801(3) . ?
P1 C113 1.802(3) . ?
P2 C219 1.792(3) . ?
P2 C201 1.793(3) . ?
P2 C213 1.795(3) . ?
P2 C207 1.799(3) . ?
N6 C6 1.336(3) . ?
N6 C10 1.341(3) . ?
C3 N3 1.150(4) . ?
C2 N2 1.147(4) . ?
C6 C7 1.379(4) . ?
C6 H6 0.93 . ?
C7 C8 1.388(4) . ?
C7 H7 0.93 . ?
C10 C9 1.379(4) . ?
C10 H10 0.93 . ?
C8 C9 1.387(4) . ?
C8 C11 1.471(4) . ?
C5 N5 1.142(4) . ?
C9 H9 0.93 . ?
C102 C101 1.388(4) . ?
C102 C103 1.387(4) . ?
C102 H102 0.93 . ?
C13 C12 1.377(4) . ?
C13 C11 1.395(4) 2_567 ?
C13 H13 0.93 . ?
C119 C120 1.391(4) . ?
C119 C124 1.397(4) . ?
C12 C11 1.397(4) . ?
C12 H12 0.93 . ?
C101 C106 1.398(4) . ?
N4 C4 1.153(4) . ?
C113 C114 1.388(4) . ?
C113 C118 1.397(4) . ?
C207 C208 1.386(4) . ?
C207 C212 1.389(4) . ?
C107 C108 1.393(4) . ?
C107 C112 1.400(4) . ?
C103 C104 1.381(5) . ?
C103 H103 0.93 . ?
C124 C123 1.382(5) . ?
C124 H124 0.93 . ?
C201 C206 1.379(4) . ?
C201 C202 1.398(4) . ?
C112 C111 1.378(4) . ?
C112 H112 0.93 . ?
C213 C218 1.388(4) . ?
C213 C214 1.402(4) . ?
C206 C205 1.386(4) . ?
C206 H206 0.93 . ?
C104 C105 1.383(5) . ?
C104 H104 0.93 . ?
C118 C117 1.384(4) . ?
C118 H118 0.93 . ?
C204 C203 1.377(5) . ?
C204 C205 1.378(5) . ?
C204 H204 0.93 . ?
C106 C105 1.379(4) . ?
C106 H106 0.93 . ?
C202 C203 1.382(5) . ?
C202 H202 0.93 . ?
C205 H205 0.93 . ?
C219 C224 1.391(4) . ?
C219 C220 1.390(4) . ?
C108 C109 1.384(4) . ?
C108 H108 0.93 . ?
C120 C121 1.388(4) . ?
C120 H120 0.93 . ?
C208 C209 1.381(5) . ?
C208 H208 0.93 . ?
C216 C215 1.378(5) . ?
C216 C217 1.380(5) . ?
C216 H216 0.93 . ?
C218 C217 1.382(4) . ?
C218 H218 0.93 . ?
C214 C215 1.374(5) . ?
C214 H214 0.93 . ?
C117 C116 1.374(5) . ?
C117 H117 0.93 . ?
C111 C110 1.373(5) . ?
C111 H111 0.93 . ?
C224 C223 1.383(5) . ?
C224 H224 0.93 . ?
C215 H215 0.93 . ?
C105 H105 0.93 . ?
C212 C211 1.382(5) . ?
C212 H212 0.93 . ?
C210 C209 1.369(5) . ?
C210 C211 1.376(5) . ?
C210 H210 0.93 . ?
C114 C115 1.384(5) . ?
C114 H114 0.93 . ?
C121 C122 1.378(5) . ?
C121 H121 0.93 . ?
C222 C221 1.373(6) . ?
C222 C223 1.378(6) . ?
C222 H222 0.93 . ?
C116 C115 1.384(5) . ?
C116 H116 0.93 . ?
C203 H203 0.93 . ?
C115 H115 0.93 . ?
C209 H209 0.93 . ?
C217 H217 0.93 . ?
C109 C110 1.384(5) . ?
C109 H109 0.93 . ?
C211 H211 0.93 . ?
C223 H223 0.93 . ?
C122 C123 1.371(5) . ?
C122 H122 0.93 . ?
C110 H110 0.93 . ?
C123 H123 0.93 . ?
C220 C221 1.390(5) . ?
C220 H220 0.93 . ?
C221 H221 0.93 . ?
C1S O1S 1.378(5) . ?
C1S H1S1 0.96 . ?
C1S H1S2 0.96 . ?
C1S H1S3 0.96 . ?
O1S H1S 0.82 . ?
O3S C3S 1.397(6) . ?
O3S H3S 0.82 . ?
C3S H3S1 0.96 . ?
C3S H3S2 0.96 . ?
C3S H3S3 0.96 . ?
C2S O2S 1.424(5) . ?
C2S H2S1 0.96 . ?
C2S H2S2 0.96 . ?
C2S H2S3 0.96 . ?
O2S H2S 0.82 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Re01 C4 100.14(14) . . ?
N1 Re01 C3 99.77(13) . . ?
C4 Re01 C3 87.72(11) . . ?
N1 Re01 C5 101.43(13) . . ?
C4 Re01 C5 88.91(11) . . ?
C3 Re01 C5 158.80(11) . . ?
N1 Re01 C2 101.40(14) . . ?
C4 Re01 C2 158.37(12) . . ?
C3 Re01 C2 90.58(11) . . ?
C5 Re01 C2 84.93(11) . . ?
N1 Re01 N6 177.56(11) . . ?
C4 Re01 N6 79.95(10) . . ?
C3 Re01 N6 77.80(9) . . ?
C5 Re01 N6 81.00(10) . . ?
C2 Re01 N6 78.62(9) . . ?
C119 P1 C107 107.70(13) . . ?
C119 P1 C101 111.21(13) . . ?
C107 P1 C101 108.08(13) . . ?
C119 P1 C113 109.20(14) . . ?
C107 P1 C113 111.29(13) . . ?
C101 P1 C113 109.36(13) . . ?
C219 P2 C201 110.03(14) . . ?
C219 P2 C213 108.35(14) . . ?
C201 P2 C213 109.79(13) . . ?
C219 P2 C207 108.83(14) . . ?
C201 P2 C207 107.93(14) . . ?
C213 P2 C207 111.90(14) . . ?
C6 N6 C10 117.3(2) . . ?
C6 N6 Re01 120.26(17) . . ?
C10 N6 Re01 122.32(18) . . ?
N3 C3 Re01 176.5(3) . . ?
N2 C2 Re01 173.0(3) . . ?
N6 C6 C7 123.1(2) . . ?
N6 C6 H6 118.4 . . ?
C7 C6 H6 118.4 . . ?
C6 C7 C8 119.7(2) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
N6 C10 C9 122.9(2) . . ?
N6 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
C9 C8 C7 117.2(2) . . ?
C9 C8 C11 121.5(2) . . ?
C7 C8 C11 121.3(2) . . ?
N5 C5 Re01 175.5(3) . . ?
C10 C9 C8 119.7(2) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C101 C102 C103 119.5(3) . . ?
C101 C102 H102 120.2 . . ?
C103 C102 H102 120.2 . . ?
C12 C13 C11 121.0(2) . 2_567 ?
C12 C13 H13 119.5 . . ?
C11 C13 H13 119.5 2_567 . ?
C120 C119 C124 119.4(3) . . ?
C120 C119 P1 121.0(2) . . ?
C124 C119 P1 119.6(2) . . ?
C13 C12 C11 120.3(2) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C102 C101 C106 119.4(3) . . ?
C102 C101 P1 121.1(2) . . ?
C106 C101 P1 119.5(2) . . ?
C114 C113 C118 119.7(3) . . ?
C114 C113 P1 121.2(2) . . ?
C118 C113 P1 119.2(2) . . ?
C208 C207 C212 119.4(3) . . ?
C208 C207 P2 121.3(2) . . ?
C212 C207 P2 119.1(2) . . ?
N4 C4 Re01 177.4(3) . . ?
C108 C107 C112 119.3(3) . . ?
C108 C107 P1 119.3(2) . . ?
C112 C107 P1 120.8(2) . . ?
C104 C103 C102 120.9(3) . . ?
C104 C103 H103 119.5 . . ?
C102 C103 H103 119.5 . . ?
C13 C11 C12 118.7(2) 2_567 . ?
C13 C11 C8 120.7(2) 2_567 . ?
C12 C11 C8 120.6(2) . . ?
C123 C124 C119 119.6(3) . . ?
C123 C124 H124 120.2 . . ?
C119 C124 H124 120.2 . . ?
C206 C201 C202 119.4(3) . . ?
C206 C201 P2 121.5(2) . . ?
C202 C201 P2 119.1(2) . . ?
C111 C112 C107 119.5(3) . . ?
C111 C112 H112 120.3 . . ?
C107 C112 H112 120.2 . . ?
C218 C213 C214 119.3(3) . . ?
C218 C213 P2 121.3(2) . . ?
C214 C213 P2 119.4(2) . . ?
C201 C206 C205 120.6(3) . . ?
C201 C206 H206 119.7 . . ?
C205 C206 H206 119.7 . . ?
C103 C104 C105 119.7(3) . . ?
C103 C104 H104 120.2 . . ?
C105 C104 H104 120.2 . . ?
C117 C118 C113 119.7(3) . . ?
C117 C118 H118 120.2 . . ?
C113 C118 H118 120.2 . . ?
C203 C204 C205 120.7(3) . . ?
C203 C204 H204 119.6 . . ?
C205 C204 H204 119.6 . . ?
C105 C106 C101 120.4(3) . . ?
C105 C106 H106 119.8 . . ?
C101 C106 H106 119.8 . . ?
C203 C202 C201 119.8(3) . . ?
C203 C202 H202 120.1 . . ?
C201 C202 H202 120.1 . . ?
C204 C205 C206 119.5(3) . . ?
C204 C205 H205 120.3 . . ?
C206 C205 H205 120.3 . . ?
C224 C219 C220 119.9(3) . . ?
C224 C219 P2 119.6(2) . . ?
C220 C219 P2 120.5(2) . . ?
C109 C108 C107 120.4(3) . . ?
C109 C108 H108 119.8 . . ?
C107 C108 H108 119.8 . . ?
C121 C120 C119 120.0(3) . . ?
C121 C120 H120 120 . . ?
C119 C120 H120 120 . . ?
C209 C208 C207 119.7(3) . . ?
C209 C208 H208 120.2 . . ?
C207 C208 H208 120.2 . . ?
C215 C216 C217 120.1(3) . . ?
C215 C216 H216 120 . . ?
C217 C216 H216 120 . . ?
C217 C218 C213 120.2(3) . . ?
C217 C218 H218 119.9 . . ?
C213 C218 H218 119.9 . . ?
C215 C214 C213 119.7(3) . . ?
C215 C214 H214 120.2 . . ?
C213 C214 H214 120.2 . . ?
C116 C117 C118 120.4(3) . . ?
C116 C117 H117 119.8 . . ?
C118 C117 H117 119.8 . . ?
C110 C111 C112 121.0(3) . . ?
C110 C111 H111 119.5 . . ?
C112 C111 H111 119.5 . . ?
C223 C224 C219 120.0(3) . . ?
C223 C224 H224 120 . . ?
C219 C224 H224 120 . . ?
C214 C215 C216 120.7(3) . . ?
C214 C215 H215 119.7 . . ?
C216 C215 H215 119.7 . . ?
C106 C105 C104 120.0(3) . . ?
C106 C105 H105 120 . . ?
C104 C105 H105 120 . . ?
C211 C212 C207 120.2(3) . . ?
C211 C212 H212 119.9 . . ?
C207 C212 H212 119.9 . . ?
C209 C210 C211 120.0(3) . . ?
C209 C210 H210 120 . . ?
C211 C210 H210 120 . . ?
C115 C114 C113 119.9(3) . . ?
C115 C114 H114 120 . . ?
C113 C114 H114 120 . . ?
C122 C121 C120 120.1(3) . . ?
C122 C121 H121 120 . . ?
C120 C121 H121 120 . . ?
C221 C222 C223 120.1(3) . . ?
C221 C222 H222 120 . . ?
C223 C222 H222 120 . . ?
C117 C116 C115 120.1(3) . . ?
C117 C116 H116 119.9 . . ?
C115 C116 H116 119.9 . . ?
C204 C203 C202 120.0(3) . . ?
C204 C203 H203 120 . . ?
C202 C203 H203 120 . . ?
C114 C115 C116 120.2(3) . . ?
C114 C115 H115 119.9 . . ?
C116 C115 H115 119.9 . . ?
C210 C209 C208 120.8(3) . . ?
C210 C209 H209 119.6 . . ?
C208 C209 H209 119.6 . . ?
C216 C217 C218 120.1(3) . . ?
C216 C217 H217 120 . . ?
C218 C217 H217 120 . . ?
C110 C109 C108 119.7(3) . . ?
C110 C109 H109 120.1 . . ?
C108 C109 H109 120.1 . . ?
C210 C211 C212 120.0(3) . . ?
C210 C211 H211 120 . . ?
C212 C211 H211 120 . . ?
C222 C223 C224 120.1(3) . . ?
C222 C223 H223 120 . . ?
C224 C223 H223 120 . . ?
C123 C122 C121 120.1(3) . . ?
C123 C122 H122 119.9 . . ?
C121 C122 H122 119.9 . . ?
C111 C110 C109 120.1(3) . . ?
C111 C110 H110 119.9 . . ?
C109 C110 H110 119.9 . . ?
C122 C123 C124 120.8(3) . . ?
C122 C123 H123 119.6 . . ?
C124 C123 H123 119.6 . . ?
C219 C220 C221 119.1(3) . . ?
C219 C220 H220 120.5 . . ?
C221 C220 H220 120.5 . . ?
C222 C221 C220 120.8(4) . . ?
C222 C221 H221 119.6 . . ?
C220 C221 H221 119.6 . . ?
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C1S O1S H1S 109.5 . . ?
C3S O3S H3S 109.5 . . ?
O3S C3S H3S1 109.5 . . ?
O3S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
O3S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
O2S C2S H2S1 109.5 . . ?
O2S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
O2S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C2S O2S H2S 109.5 . . ?



# END of CIF
####################################################################### 
# 
# 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_Re2-bpb_120K
_database_code_depnum_ccdc_archive 'CCDC 2329319'
loop_
_audit_author_name
_audit_author_address
'Michal Liberka'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2024-09-13 deposited with the CCDC.	2024-10-02 downloaded from the CCDC.
;

_audit_creation_date             2022-03-06T16:22:28-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C24 H12 N12 Re2, 4(C24 H20 P), 6(C H4 O)'
_chemical_formula_sum            'C126 H116 N12 O6 P4 Re2'
_chemical_formula_weight         2390.61

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2274(6)
_cell_length_b                   12.0459(6)
_cell_length_c                   23.6107(12)
_cell_angle_alpha                104.167(2)
_cell_angle_beta                 95.123(2)
_cell_angle_gamma                100.704(2)
_cell_volume                     2743.4(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    45879
_cell_measurement_theta_min      2.696
_cell_measurement_theta_max      25.679
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.3
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1214

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.325
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5001
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_number            45879
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.696
_diffrn_reflns_theta_max         25.679
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_coverage         0
_reflns_number_total             10429
_reflns_number_gt                9919
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'APEX4 (Bruker, 2021)'
_computing_cell_refinement       'SAINT (Bruker, 2021)'
_computing_data_reduction        'SAINT (Bruker, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 2021.1.0 (Macrae, 2020)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0191P)²+2.4116P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10429
_refine_ls_number_parameters     682
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0211
_refine_ls_wR_factor_ref         0.0495
_refine_ls_wR_factor_gt          0.0487
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.058
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.068

# start Validation Reply Form 
_vrf_PLAT910_Re2-bpb_120K        
;
RESPONSE: Missing reflections below Theta(Min) correspond to hkl values for
reflections that the intensity is strongly affected by the X-ray beam.
;
# end Validation Reply Form

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.231 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.57244(2) 0.79588(2) 0.24874(2) 0.01475(3) Uani 1 1 d . . . . .
P1 P 0.09620(6) 0.23695(5) 0.11406(3) 0.01589(12) Uani 1 1 d . . . . .
P2 P 0.21064(6) 0.38031(5) 0.41957(3) 0.01612(12) Uani 1 1 d . . . . .
N6 N 0.71043(18) 0.70393(16) 0.17674(8) 0.0155(4) Uani 1 1 d . . . . .
C2 C 0.5637(2) 0.6310(2) 0.26554(10) 0.0190(5) Uani 1 1 d . . . . .
O2S O 1.10401(19) 0.99310(18) 0.40569(9) 0.0360(5) Uani 1 1 d . . . . .
H2S H 1.027416 0.962409 0.388932 0.054 Uiso 1 1 calc R U . . .
O1S O 0.4746(2) 0.31104(18) 0.20181(11) 0.0501(6) Uani 1 1 d . . . . .
H1S H 0.508272 0.373982 0.225812 0.075 Uiso 1 1 calc R U . . .
N2 N 0.5638(2) 0.54000(18) 0.27263(9) 0.0252(5) Uani 1 1 d . . . . .
C3 C 0.4286(2) 0.7195(2) 0.17256(11) 0.0195(5) Uani 1 1 d . . . . .
N3 N 0.3613(2) 0.6792(2) 0.12771(10) 0.0304(5) Uani 1 1 d . . . . .
C6 C 0.6664(2) 0.5931(2) 0.14383(10) 0.0161(5) Uani 1 1 d . . . . .
H6 H 0.58619 0.550259 0.150267 0.019 Uiso 1 1 calc R U . . .
C5 C 0.7627(3) 0.8513(2) 0.30040(10) 0.0210(5) Uani 1 1 d . . . . .
N5 N 0.8698(2) 0.8809(2) 0.32675(10) 0.0313(5) Uani 1 1 d . . . . .
O3S O 1.1487(2) 0.97397(19) 0.52078(10) 0.0450(5) Uani 1 1 d . . . . .
H3S H 1.127428 0.983817 0.488342 0.067 Uiso 1 1 calc R U . . .
C4 C 0.6242(2) 0.9333(2) 0.20827(10) 0.0192(5) Uani 1 1 d . . . . .
C10 C 0.8277(2) 0.7635(2) 0.16746(10) 0.0180(5) Uani 1 1 d . . . . .
H10 H 0.86002 0.840325 0.190147 0.022 Uiso 1 1 calc R U . . .
C7 C 0.7341(2) 0.5398(2) 0.10103(10) 0.0156(5) Uani 1 1 d . . . . .
H7 H 0.69922 0.462896 0.078891 0.019 Uiso 1 1 calc R U . . .
C9 C 0.9022(2) 0.7159(2) 0.12593(10) 0.0171(5) Uani 1 1 d . . . . .
H9 H 0.983369 0.759869 0.121224 0.02 Uiso 1 1 calc R U . . .
N4 N 0.6541(2) 1.00206(19) 0.18312(10) 0.0288(5) Uani 1 1 d . . . . .
C101 C 0.2144(2) 0.2641(2) 0.06427(10) 0.0176(5) Uani 1 1 d . . . . .
C8 C 0.8553(2) 0.60130(19) 0.09092(10) 0.0144(4) Uani 1 1 d . . . . .
C102 C 0.3071(2) 0.3705(2) 0.07670(10) 0.0184(5) Uani 1 1 d . . . . .
H102 H 0.307919 0.429343 0.1107 0.022 Uiso 1 1 calc R U . . .
C201 C 0.2770(2) 0.5306(2) 0.42218(10) 0.0176(5) Uani 1 1 d . . . . .
C103 C 0.3981(2) 0.3878(2) 0.03781(11) 0.0206(5) Uani 1 1 d . . . . .
H103 H 0.460451 0.45854 0.046116 0.025 Uiso 1 1 calc R U . . .
C205 C 0.4414(3) 0.6785(2) 0.40012(11) 0.0239(5) Uani 1 1 d . . . . .
H205 H 0.518818 0.699664 0.383938 0.029 Uiso 1 1 calc R U . . .
C106 C 0.2128(3) 0.1773(2) 0.01246(11) 0.0232(5) Uani 1 1 d . . . . .
H106 H 0.150508 0.106517 0.003884 0.028 Uiso 1 1 calc R U . . .
C217 C -0.1229(2) 0.1652(2) 0.31592(11) 0.0243(5) Uani 1 1 d . . . . .
H217 H -0.16325 0.085861 0.306172 0.029 Uiso 1 1 calc R U . . .
C107 C -0.0691(2) 0.18495(19) 0.07169(10) 0.0168(5) Uani 1 1 d . . . . .
C104 C 0.3974(2) 0.3013(2) -0.01310(11) 0.0224(5) Uani 1 1 d . . . . .
H104 H 0.459673 0.313566 -0.038559 0.027 Uiso 1 1 calc R U . . .
C124 C 0.2084(2) 0.4237(2) 0.21077(11) 0.0241(5) Uani 1 1 d . . . . .
H124 H 0.282146 0.388849 0.211695 0.029 Uiso 1 1 calc R U . . .
C214 C -0.0047(2) 0.4027(2) 0.34560(11) 0.0211(5) Uani 1 1 d . . . . .
H214 H 0.034502 0.482312 0.355502 0.025 Uiso 1 1 calc R U . . .
C206 C 0.3925(2) 0.5619(2) 0.39764(10) 0.0190(5) Uani 1 1 d . . . . .
H206 H 0.436647 0.504783 0.379638 0.023 Uiso 1 1 calc R U . . .
C119 C 0.0941(2) 0.3695(2) 0.16908(10) 0.0183(5) Uani 1 1 d . . . . .
C204 C 0.3758(3) 0.7629(2) 0.42645(12) 0.0266(6) Uani 1 1 d . . . . .
H204 H 0.409036 0.841006 0.427877 0.032 Uiso 1 1 calc R U . . .
C108 C -0.0970(2) 0.2221(2) 0.02134(11) 0.0217(5) Uani 1 1 d . . . . .
H108 H -0.028148 0.265669 0.007531 0.026 Uiso 1 1 calc R U . . .
C13 C 1.1391(2) 0.52253(19) 0.01002(10) 0.0152(5) Uani 1 1 d . . . . .
H13 H 1.232487 0.538286 0.016592 0.018 Uiso 1 1 calc R U . . .
C113 C 0.1406(2) 0.1304(2) 0.14975(10) 0.0188(5) Uani 1 1 d . . . . .
C12 C 1.0697(2) 0.56887(19) 0.05412(10) 0.0151(5) Uani 1 1 d . . . . .
H12 H 1.116419 0.614347 0.090482 0.018 Uiso 1 1 calc R U . . .
C213 C 0.0561(2) 0.3271(2) 0.36958(10) 0.0171(5) Uani 1 1 d . . . . .
C117 C 0.1055(3) 0.0250(2) 0.22354(11) 0.0264(6) Uani 1 1 d . . . . .
H117 H 0.060551 0.009504 0.254242 0.032 Uiso 1 1 calc R U . . .
C202 C 0.2110(2) 0.6170(2) 0.44916(11) 0.0245(5) Uani 1 1 d . . . . .
H202 H 0.134155 0.596393 0.465841 0.029 Uiso 1 1 calc R U . . .
C118 C 0.0752(2) 0.1094(2) 0.19694(11) 0.0222(5) Uani 1 1 d . . . . .
H118 H 0.01173 0.151909 0.210362 0.027 Uiso 1 1 calc R U . . .
C209 C 0.2631(3) 0.4482(2) 0.59773(11) 0.0252(5) Uani 1 1 d . . . . .
H209 H 0.316675 0.505114 0.629378 0.03 Uiso 1 1 calc R U . . .
C112 C -0.1736(2) 0.1212(2) 0.09287(11) 0.0192(5) Uani 1 1 d . . . . .
H112 H -0.15605 0.096635 0.126646 0.023 Uiso 1 1 calc R U . . .
C210 C 0.1777(3) 0.3532(2) 0.60757(11) 0.0250(6) Uani 1 1 d . . . . .
H210 H 0.174351 0.346293 0.645815 0.03 Uiso 1 1 calc R U . . .
C115 C 0.2696(3) -0.0141(2) 0.15897(12) 0.0278(6) Uani 1 1 d . . . . .
H115 H 0.335763 -0.054572 0.146955 0.033 Uiso 1 1 calc R U . . .
C219 C 0.3286(2) 0.2926(2) 0.39386(11) 0.0186(5) Uani 1 1 d . . . . .
C116 C 0.2021(3) -0.0364(2) 0.20466(11) 0.0282(6) Uani 1 1 d . . . . .
H116 H 0.221844 -0.092957 0.22273 0.034 Uiso 1 1 calc R U . . .
C216 C -0.1826(2) 0.2409(2) 0.29210(11) 0.0240(5) Uani 1 1 d . . . . .
H216 H -0.262449 0.212096 0.266091 0.029 Uiso 1 1 calc R U . . .
C207 C 0.1883(2) 0.3731(2) 0.49341(10) 0.0178(5) Uani 1 1 d . . . . .
C208 C 0.2688(2) 0.4583(2) 0.54097(11) 0.0234(5) Uani 1 1 d . . . . .
H208 H 0.326266 0.521905 0.534402 0.028 Uiso 1 1 calc R U . . .
C212 C 0.1013(2) 0.2782(2) 0.50346(11) 0.0227(5) Uani 1 1 d . . . . .
H212 H 0.046438 0.221642 0.472047 0.027 Uiso 1 1 calc R U . . .
C111 C -0.3032(2) 0.0949(2) 0.06316(11) 0.0211(5) Uani 1 1 d . . . . .
H111 H -0.372891 0.053021 0.077276 0.025 Uiso 1 1 calc R U . . .
C114 C 0.2385(2) 0.0685(2) 0.13111(11) 0.0232(5) Uani 1 1 d . . . . .
H114 H 0.282829 0.082671 0.100042 0.028 Uiso 1 1 calc R U . . .
C222 C 0.5113(3) 0.1596(2) 0.35287(13) 0.0324(6) Uani 1 1 d . . . . .
H222 H 0.571419 0.113648 0.339111 0.039 Uiso 1 1 calc R U . . .
C215 C -0.1241(2) 0.3592(2) 0.30684(11) 0.0228(5) Uani 1 1 d . . . . .
H215 H -0.16479 0.409639 0.29078 0.027 Uiso 1 1 calc R U . . .
C223 C 0.4317(3) 0.1965(2) 0.31374(12) 0.0300(6) Uani 1 1 d . . . . .
H223 H 0.440081 0.176846 0.273812 0.036 Uiso 1 1 calc R U . . .
C120 C -0.0171(2) 0.4208(2) 0.16895(10) 0.0205(5) Uani 1 1 d . . . . .
H120 H -0.093055 0.385027 0.141219 0.025 Uiso 1 1 calc R U . . .
C11 C 0.9295(2) 0.54802(19) 0.04459(10) 0.0144(4) Uani 1 1 d . . . . .
C105 C 0.3033(3) 0.1959(2) -0.02606(11) 0.0239(5) Uani 1 1 d . . . . .
H105 H 0.301255 0.138133 -0.06063 0.029 Uiso 1 1 calc R U . . .
C224 C 0.3398(3) 0.2623(2) 0.33385(11) 0.0240(5) Uani 1 1 d . . . . .
H224 H 0.285717 0.28638 0.307462 0.029 Uiso 1 1 calc R U . . .
C109 C -0.2273(3) 0.1943(2) -0.00831(11) 0.0247(5) Uani 1 1 d . . . . .
H109 H -0.245638 0.218328 -0.042153 0.03 Uiso 1 1 calc R U . . .
C121 C -0.0141(3) 0.5256(2) 0.21041(11) 0.0256(6) Uani 1 1 d . . . . .
H121 H -0.089194 0.558933 0.211266 0.031 Uiso 1 1 calc R U . . .
C218 C -0.0031(2) 0.2071(2) 0.35422(11) 0.0224(5) Uani 1 1 d . . . . .
H218 H 0.037775 0.155905 0.369627 0.027 Uiso 1 1 calc R U . . .
C122 C 0.1004(3) 0.5802(2) 0.25037(11) 0.0292(6) Uani 1 1 d . . . . .
H122 H 0.102992 0.651592 0.277312 0.035 Uiso 1 1 calc R U . . .
C211 C 0.0974(3) 0.2689(2) 0.56075(12) 0.0260(6) Uani 1 1 d . . . . .
H211 H 0.040321 0.205412 0.567667 0.031 Uiso 1 1 calc R U . . .
C203 C 0.2599(3) 0.7326(2) 0.45102(13) 0.0296(6) Uani 1 1 d . . . . .
H203 H 0.215681 0.790063 0.468588 0.035 Uiso 1 1 calc R U . . .
C110 C -0.3298(2) 0.1303(2) 0.01288(11) 0.0236(5) Uani 1 1 d . . . . .
H110 H -0.417045 0.111247 -0.006982 0.028 Uiso 1 1 calc R U . . .
C123 C 0.2107(3) 0.5299(2) 0.25063(11) 0.0289(6) Uani 1 1 d . . . . .
H123 H 0.287261 0.567452 0.277752 0.035 Uiso 1 1 calc R U . . .
C220 C 0.4101(3) 0.2576(2) 0.43332(12) 0.0265(6) Uani 1 1 d . . . . .
H220 H 0.403615 0.278576 0.473418 0.032 Uiso 1 1 calc R U . . .
C221 C 0.5014(3) 0.1912(3) 0.41240(13) 0.0351(7) Uani 1 1 d . . . . .
H221 H 0.556442 0.167655 0.438674 0.042 Uiso 1 1 calc R U . . .
C3S C 1.2824(3) 1.0364(3) 0.54339(15) 0.0436(8) Uani 1 1 d . . . . .
H3S1 H 1.284892 1.119068 0.554123 0.065 Uiso 1 1 calc R U . . .
H3S2 H 1.339611 1.018978 0.513788 0.065 Uiso 1 1 calc R U . . .
H3S3 H 1.313222 1.013555 0.577548 0.065 Uiso 1 1 calc R U . . .
C1S C 0.5695(3) 0.2763(3) 0.16551(13) 0.0342(6) Uani 1 1 d . . . . .
H1S1 H 0.655312 0.328615 0.180259 0.051 Uiso 1 1 calc R U . . .
H1S2 H 0.541286 0.278698 0.126016 0.051 Uiso 1 1 calc R U . . .
H1S3 H 0.576572 0.197954 0.165465 0.051 Uiso 1 1 calc R U . . .
C2S C 1.1981(3) 0.9554(3) 0.36840(14) 0.0430(8) Uani 1 1 d . . . . .
H2S1 H 1.207646 1.00049 0.340059 0.064 Uiso 1 1 calc R U . . .
H2S2 H 1.166675 0.873909 0.348186 0.064 Uiso 1 1 calc R U . . .
H2S3 H 1.283613 0.966512 0.391811 0.064 Uiso 1 1 calc R U . . .
N1 N 0.4784(2) 0.85166(19) 0.29737(10) 0.0280(5) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 N1 1.660(2) . ?
Re1 C5 2.101(3) . ?
Re1 C3 2.112(2) . ?
Re1 C2 2.106(2) . ?
Re1 C4 2.115(2) . ?
Re1 N6 2.4891(19) . ?
P1 C119 1.799(2) . ?
P1 C107 1.803(2) . ?
P1 C101 1.801(2) . ?
P1 C113 1.801(2) . ?
P2 C201 1.796(2) . ?
P2 C213 1.795(2) . ?
P2 C219 1.797(2) . ?
P2 C207 1.799(2) . ?
N6 C10 1.344(3) . ?
N6 C6 1.340(3) . ?
C2 N2 1.149(3) . ?
O2S C2S 1.423(4) . ?
O2S H2S 0.82 . ?
O1S C1S 1.405(3) . ?
O1S H1S 0.82 . ?
C3 N3 1.151(3) . ?
C6 C7 1.373(3) . ?
C6 H6 0.93 . ?
C5 N5 1.157(3) . ?
O3S C3S 1.418(3) . ?
O3S H3S 0.82 . ?
C4 N4 1.145(3) . ?
C10 C9 1.375(3) . ?
C10 H10 0.93 . ?
C7 C8 1.393(3) . ?
C7 H7 0.93 . ?
C9 C8 1.394(3) . ?
C9 H9 0.93 . ?
C101 C102 1.394(3) . ?
C101 C106 1.398(3) . ?
C8 C11 1.473(3) . ?
C102 C103 1.388(3) . ?
C102 H102 0.93 . ?
C201 C206 1.391(3) . ?
C201 C202 1.399(3) . ?
C103 C104 1.383(4) . ?
C103 H103 0.93 . ?
C205 C204 1.375(4) . ?
C205 C206 1.385(3) . ?
C205 H205 0.93 . ?
C106 C105 1.381(3) . ?
C106 H106 0.93 . ?
C217 C216 1.386(4) . ?
C217 C218 1.387(3) . ?
C217 H217 0.93 . ?
C107 C112 1.400(3) . ?
C107 C108 1.394(3) . ?
C104 C105 1.391(4) . ?
C104 H104 0.93 . ?
C124 C123 1.385(4) . ?
C124 C119 1.399(3) . ?
C124 H124 0.93 . ?
C214 C215 1.390(3) . ?
C214 C213 1.393(3) . ?
C214 H214 0.93 . ?
C206 H206 0.93 . ?
C119 C120 1.392(3) . ?
C204 C203 1.393(4) . ?
C204 H204 0.93 . ?
C108 C109 1.389(3) . ?
C108 H108 0.93 . ?
C13 C12 1.376(3) . ?
C13 C11 1.399(3) 2_765 ?
C13 H13 0.93 . ?
C113 C114 1.395(3) . ?
C113 C118 1.401(3) . ?
C12 C11 1.397(3) . ?
C12 H12 0.93 . ?
C213 C218 1.402(3) . ?
C117 C116 1.382(4) . ?
C117 C118 1.385(3) . ?
C117 H117 0.93 . ?
C202 C203 1.378(4) . ?
C202 H202 0.93 . ?
C118 H118 0.93 . ?
C209 C208 1.380(4) . ?
C209 C210 1.386(4) . ?
C209 H209 0.93 . ?
C112 C111 1.386(3) . ?
C112 H112 0.93 . ?
C210 C211 1.380(4) . ?
C210 H210 0.93 . ?
C115 C114 1.388(4) . ?
C115 C116 1.385(4) . ?
C115 H115 0.93 . ?
C219 C220 1.387(3) . ?
C219 C224 1.395(3) . ?
C116 H116 0.93 . ?
C216 C215 1.383(3) . ?
C216 H216 0.93 . ?
C207 C212 1.396(3) . ?
C207 C208 1.395(3) . ?
C208 H208 0.93 . ?
C212 C211 1.388(4) . ?
C212 H212 0.93 . ?
C111 C110 1.378(4) . ?
C111 H111 0.93 . ?
C114 H114 0.93 . ?
C222 C221 1.381(4) . ?
C222 C223 1.383(4) . ?
C222 H222 0.93 . ?
C215 H215 0.93 . ?
C223 C224 1.382(4) . ?
C223 H223 0.93 . ?
C120 C121 1.389(3) . ?
C120 H120 0.93 . ?
C105 H105 0.93 . ?
C224 H224 0.93 . ?
C109 C110 1.388(4) . ?
C109 H109 0.93 . ?
C121 C122 1.381(4) . ?
C121 H121 0.93 . ?
C218 H218 0.93 . ?
C122 C123 1.377(4) . ?
C122 H122 0.93 . ?
C211 H211 0.93 . ?
C203 H203 0.93 . ?
C110 H110 0.93 . ?
C123 H123 0.93 . ?
C220 C221 1.387(4) . ?
C220 H220 0.93 . ?
C221 H221 0.93 . ?
C3S H3S1 0.96 . ?
C3S H3S2 0.96 . ?
C3S H3S3 0.96 . ?
C1S H1S1 0.96 . ?
C1S H1S2 0.96 . ?
C1S H1S3 0.96 . ?
C2S H2S1 0.96 . ?
C2S H2S2 0.96 . ?
C2S H2S3 0.96 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Re1 C5 100.38(10) . . ?
N1 Re1 C3 101.50(10) . . ?
C5 Re1 C3 158.00(9) . . ?
N1 Re1 C2 99.88(10) . . ?
C5 Re1 C2 87.66(9) . . ?
C3 Re1 C2 90.77(9) . . ?
N1 Re1 C4 101.65(10) . . ?
C5 Re1 C4 89.02(9) . . ?
C3 Re1 C4 84.43(9) . . ?
C2 Re1 C4 158.46(9) . . ?
N1 Re1 N6 177.53(8) . . ?
C5 Re1 N6 80.00(8) . . ?
C3 Re1 N6 78.23(8) . . ?
C2 Re1 N6 77.68(8) . . ?
C4 Re1 N6 80.78(8) . . ?
C119 P1 C107 107.59(11) . . ?
C119 P1 C101 111.25(11) . . ?
C107 P1 C101 107.90(11) . . ?
C119 P1 C113 109.40(11) . . ?
C107 P1 C113 111.22(11) . . ?
C101 P1 C113 109.47(11) . . ?
C201 P2 C213 109.61(11) . . ?
C201 P2 C219 109.73(11) . . ?
C213 P2 C219 108.76(11) . . ?
C201 P2 C207 107.88(11) . . ?
C213 P2 C207 112.27(11) . . ?
C219 P2 C207 108.57(11) . . ?
C10 N6 C6 117.49(19) . . ?
C10 N6 Re1 122.12(15) . . ?
C6 N6 Re1 120.33(14) . . ?
N2 C2 Re1 176.3(2) . . ?
C2S O2S H2S 109.5 . . ?
C1S O1S H1S 109.5 . . ?
N3 C3 Re1 172.8(2) . . ?
N6 C6 C7 123.0(2) . . ?
N6 C6 H6 118.5 . . ?
C7 C6 H6 118.5 . . ?
N5 C5 Re1 177.2(2) . . ?
C3S O3S H3S 109.5 . . ?
N4 C4 Re1 175.2(2) . . ?
N6 C10 C9 122.9(2) . . ?
N6 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
C6 C7 C8 119.7(2) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C8 C9 C10 119.7(2) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C102 C101 C106 119.6(2) . . ?
C102 C101 P1 120.86(18) . . ?
C106 C101 P1 119.51(18) . . ?
C9 C8 C7 117.1(2) . . ?
C9 C8 C11 121.5(2) . . ?
C7 C8 C11 121.4(2) . . ?
C103 C102 C101 119.4(2) . . ?
C103 C102 H102 120.3 . . ?
C101 C102 H102 120.3 . . ?
C206 C201 C202 119.9(2) . . ?
C206 C201 P2 120.89(18) . . ?
C202 C201 P2 119.25(18) . . ?
C104 C103 C102 120.9(2) . . ?
C104 C103 H103 119.5 . . ?
C102 C103 H103 119.5 . . ?
C204 C205 C206 120.2(2) . . ?
C204 C205 H205 119.9 . . ?
C206 C205 H205 119.9 . . ?
C105 C106 C101 120.4(2) . . ?
C105 C106 H106 119.8 . . ?
C101 C106 H106 119.8 . . ?
C216 C217 C218 120.3(2) . . ?
C216 C217 H217 119.9 . . ?
C218 C217 H217 119.9 . . ?
C112 C107 C108 119.6(2) . . ?
C112 C107 P1 120.74(18) . . ?
C108 C107 P1 119.08(18) . . ?
C103 C104 C105 119.7(2) . . ?
C103 C104 H104 120.1 . . ?
C105 C104 H104 120.1 . . ?
C123 C124 C119 119.4(2) . . ?
C123 C124 H124 120.3 . . ?
C119 C124 H124 120.3 . . ?
C215 C214 C213 119.9(2) . . ?
C215 C214 H214 120.1 . . ?
C213 C214 H214 120.1 . . ?
C205 C206 C201 119.7(2) . . ?
C205 C206 H206 120.1 . . ?
C201 C206 H206 120.1 . . ?
C120 C119 C124 119.9(2) . . ?
C120 C119 P1 120.82(18) . . ?
C124 C119 P1 119.17(19) . . ?
C205 C204 C203 120.6(2) . . ?
C205 C204 H204 119.7 . . ?
C203 C204 H204 119.7 . . ?
C109 C108 C107 120.2(2) . . ?
C109 C108 H108 119.9 . . ?
C107 C108 H108 119.9 . . ?
C12 C13 C11 120.7(2) . 2_765 ?
C12 C13 H13 119.7 . . ?
C11 C13 H13 119.7 2_765 . ?
C114 C113 C118 119.7(2) . . ?
C114 C113 P1 121.16(18) . . ?
C118 C113 P1 119.15(18) . . ?
C13 C12 C11 120.4(2) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C214 C213 C218 119.8(2) . . ?
C214 C213 P2 121.05(18) . . ?
C218 C213 P2 119.15(18) . . ?
C116 C117 C118 120.3(2) . . ?
C116 C117 H117 119.8 . . ?
C118 C117 H117 119.8 . . ?
C203 C202 C201 120.0(2) . . ?
C203 C202 H202 120 . . ?
C201 C202 H202 120 . . ?
C117 C118 C113 119.7(2) . . ?
C117 C118 H118 120.2 . . ?
C113 C118 H118 120.2 . . ?
C208 C209 C210 120.0(2) . . ?
C208 C209 H209 120 . . ?
C210 C209 H209 120 . . ?
C111 C112 C107 119.5(2) . . ?
C111 C112 H112 120.2 . . ?
C107 C112 H112 120.2 . . ?
C209 C210 C211 120.2(2) . . ?
C209 C210 H210 119.9 . . ?
C211 C210 H210 119.9 . . ?
C114 C115 C116 120.0(2) . . ?
C114 C115 H115 120 . . ?
C116 C115 H115 120 . . ?
C220 C219 C224 120.1(2) . . ?
C220 C219 P2 120.54(19) . . ?
C224 C219 P2 119.31(19) . . ?
C117 C116 C115 120.3(2) . . ?
C117 C116 H116 119.8 . . ?
C115 C116 H116 119.8 . . ?
C215 C216 C217 120.3(2) . . ?
C215 C216 H216 119.9 . . ?
C217 C216 H216 119.9 . . ?
C212 C207 C208 119.8(2) . . ?
C212 C207 P2 120.89(18) . . ?
C208 C207 P2 119.05(18) . . ?
C209 C208 C207 120.1(2) . . ?
C209 C208 H208 119.9 . . ?
C207 C208 H208 119.9 . . ?
C207 C212 C211 119.4(2) . . ?
C207 C212 H212 120.3 . . ?
C211 C212 H212 120.3 . . ?
C110 C111 C112 120.6(2) . . ?
C110 C111 H111 119.7 . . ?
C112 C111 H111 119.7 . . ?
C115 C114 C113 119.9(2) . . ?
C115 C114 H114 120 . . ?
C113 C114 H114 120 . . ?
C221 C222 C223 120.0(2) . . ?
C221 C222 H222 120 . . ?
C223 C222 H222 120 . . ?
C216 C215 C214 120.1(2) . . ?
C216 C215 H215 119.9 . . ?
C214 C215 H215 119.9 . . ?
C224 C223 C222 120.1(3) . . ?
C224 C223 H223 119.9 . . ?
C222 C223 H223 119.9 . . ?
C121 C120 C119 119.7(2) . . ?
C121 C120 H120 120.1 . . ?
C119 C120 H120 120.1 . . ?
C12 C11 C13 118.9(2) . 2_765 ?
C12 C11 C8 120.5(2) . . ?
C13 C11 C8 120.6(2) 2_765 . ?
C106 C105 C104 119.9(2) . . ?
C106 C105 H105 120 . . ?
C104 C105 H105 120 . . ?
C223 C224 C219 119.8(2) . . ?
C223 C224 H224 120.1 . . ?
C219 C224 H224 120.1 . . ?
C108 C109 C110 119.6(2) . . ?
C108 C109 H109 120.2 . . ?
C110 C109 H109 120.2 . . ?
C120 C121 C122 120.0(2) . . ?
C120 C121 H121 120 . . ?
C122 C121 H121 120 . . ?
C217 C218 C213 119.6(2) . . ?
C217 C218 H218 120.2 . . ?
C213 C218 H218 120.2 . . ?
C123 C122 C121 120.5(2) . . ?
C123 C122 H122 119.8 . . ?
C121 C122 H122 119.8 . . ?
C210 C211 C212 120.5(2) . . ?
C210 C211 H211 119.7 . . ?
C212 C211 H211 119.7 . . ?
C202 C203 C204 119.7(2) . . ?
C202 C203 H203 120.2 . . ?
C204 C203 H203 120.2 . . ?
C111 C110 C109 120.4(2) . . ?
C111 C110 H110 119.8 . . ?
C109 C110 H110 119.8 . . ?
C122 C123 C124 120.4(2) . . ?
C122 C123 H123 119.8 . . ?
C124 C123 H123 119.8 . . ?
C219 C220 C221 119.4(2) . . ?
C219 C220 H220 120.3 . . ?
C221 C220 H220 120.3 . . ?
C222 C221 C220 120.6(3) . . ?
C222 C221 H221 119.7 . . ?
C220 C221 H221 119.7 . . ?
O3S C3S H3S1 109.5 . . ?
O3S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
O3S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
O2S C2S H2S1 109.5 . . ?
O2S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
O2S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?



# END of CIF
####################################################################### 
# 
# 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_Re2-bpb_240K
_database_code_depnum_ccdc_archive 'CCDC 2329325'
loop_
_audit_author_name
_audit_author_address
'Michal Liberka'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2024-01-29 deposited with the CCDC.	2024-10-02 downloaded from the CCDC.
;

_audit_creation_date             2022-03-06T16:34:43-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C24 H12 N12 Re2, 4(C24 H20 P), 6(C H4 O)'
_chemical_formula_sum            'C126 H116 N12 O6 P4 Re2'
_chemical_formula_weight         2390.61

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3109(5)
_cell_length_b                   12.1652(5)
_cell_length_c                   23.7605(10)
_cell_angle_alpha                104.3890(10)
_cell_angle_beta                 94.819(2)
_cell_angle_gamma                100.873(2)
_cell_volume                     2808.1(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    240(2)
_cell_measurement_reflns_used    47705
_cell_measurement_theta_min      2.387
_cell_measurement_theta_max      25.682
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.3
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1214

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.272
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5001
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      240(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.1005
_diffrn_reflns_av_unetI/netI     0.054
_diffrn_reflns_number            47705
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.387
_diffrn_reflns_theta_max         25.682
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             10666
_reflns_number_gt                9651
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'APEX4 (Bruker, 2021)'
_computing_cell_refinement       'SAINT (Bruker, 2021)'
_computing_data_reduction        'SAINT (Bruker, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 2021.1.0 (Macrae, 2020)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0351P)²+1.8650P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10666
_refine_ls_number_parameters     682
_refine_ls_number_restraints     12
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.04
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0871
_refine_ls_wR_factor_gt          0.0848
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.368
_refine_diff_density_min         -1.037
_refine_diff_density_rms         0.094

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.231 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re01 Re 0.42735(2) 0.20331(2) 0.75343(2) 0.03268(6) Uani 1 1 d . . . . .
P1 P 0.90596(9) 0.76430(9) 0.88793(4) 0.0326(2) Uani 1 1 d . . . . .
P2 P 0.78730(9) 0.62033(9) 0.57883(4) 0.0355(2) Uani 1 1 d . . . . .
N6 N 0.2878(3) 0.2961(3) 0.82414(12) 0.0315(6) Uani 1 1 d . . . . .
C3 C 0.4395(4) 0.3660(4) 0.73605(16) 0.0389(9) Uani 1 1 d . . . . .
C8 C 0.1429(3) 0.3985(3) 0.90902(14) 0.0270(7) Uani 1 1 d . . . . .
C2 C 0.5691(3) 0.2790(3) 0.82875(18) 0.0394(9) Uani 1 1 d . . . . .
C7 C 0.2637(3) 0.4588(3) 0.89975(14) 0.0301(7) Uani 1 1 d . . . . .
H7 H 0.298965 0.534675 0.922214 0.036 Uiso 1 1 calc R U . . .
C6 C 0.3314(3) 0.4054(3) 0.85693(15) 0.0324(8) Uani 1 1 d . . . . .
H6 H 0.41127 0.447808 0.850639 0.039 Uiso 1 1 calc R U . . .
N3 N 0.4414(4) 0.4559(3) 0.72820(16) 0.0563(10) Uani 1 1 d . . . . .
C12 C 0.1374(3) 0.5205(3) 1.00945(15) 0.0301(7) Uani 1 1 d . . . . .
H12 H 0.230012 0.534711 1.015798 0.036 Uiso 1 1 calc R U . . .
C113 C 0.9074(4) 0.6337(3) 0.83248(15) 0.0343(8) Uani 1 1 d . . . . .
C112 C 1.1733(4) 0.8798(3) 0.90823(17) 0.0376(8) Uani 1 1 d . . . . .
H112 H 1.155319 0.905285 0.875179 0.045 Uiso 1 1 calc R U . . .
C107 C 1.0701(4) 0.8154(3) 0.92919(15) 0.0335(8) Uani 1 1 d . . . . .
C9 C 0.0962(3) 0.2860(3) 0.87409(16) 0.0347(8) Uani 1 1 d . . . . .
H9 H 0.014952 0.242763 0.87855 0.042 Uiso 1 1 calc R U . . .
N2 N 0.6369(4) 0.3199(4) 0.87327(18) 0.0618(11) Uani 1 1 d . . . . .
C101 C 0.7892(3) 0.7365(3) 0.93757(16) 0.0351(8) Uani 1 1 d . . . . .
C10 C 0.1700(3) 0.2380(3) 0.83273(16) 0.0353(8) Uani 1 1 d . . . . .
H10 H 0.137028 0.162171 0.809751 0.042 Uiso 1 1 calc R U . . .
C13 C 0.0693(3) 0.5679(3) 1.05391(15) 0.0300(7) Uani 1 1 d . . . . .
H13 H 0.115957 0.612938 1.090012 0.036 Uiso 1 1 calc R U . . .
C118 C 0.7945(4) 0.5811(4) 0.79091(17) 0.0476(10) Uani 1 1 d . . . . .
H118 H 0.722097 0.616291 0.789896 0.057 Uiso 1 1 calc R U . . .
C11 C 0.0695(3) 0.4521(3) 0.95565(14) 0.0280(7) Uani 1 1 d . . . . .
C102 C 0.6954(3) 0.6330(3) 0.92478(17) 0.0373(8) Uani 1 1 d . . . . .
H102 H 0.693538 0.575064 0.890566 0.045 Uiso 1 1 calc R U . . .
C207 C 0.8096(4) 0.6299(4) 0.50579(17) 0.0399(9) Uani 1 1 d . . . . .
C5 C 0.3733(4) 0.0669(4) 0.79306(17) 0.0389(8) Uani 1 1 d . . . . .
C4 C 0.2399(5) 0.1475(4) 0.70139(17) 0.0476(10) Uani 1 1 d . . . . .
C119 C 0.8609(4) 0.8701(3) 0.85314(16) 0.0351(8) Uani 1 1 d . . . . .
C104 C 0.6059(4) 0.7006(4) 1.01402(19) 0.0469(10) Uani 1 1 d . . . . .
H104 H 0.543555 0.688743 1.039231 0.056 Uiso 1 1 calc R U . . .
C219 C 0.6713(4) 0.7071(3) 0.60646(17) 0.0395(9) Uani 1 1 d . . . . .
N5 N 0.3415(4) -0.0023(4) 0.81653(18) 0.0600(10) Uani 1 1 d . . . . .
C218 C 0.6145(4) 0.4374(4) 0.60240(16) 0.0425(9) Uani 1 1 d . . . . .
H218 H 0.573464 0.493456 0.623196 0.051 Uiso 1 1 calc R U . . .
C213 C 0.7232(4) 0.4708(3) 0.57470(17) 0.0382(8) Uani 1 1 d . . . . .
C201 C 0.9413(3) 0.6728(3) 0.62795(16) 0.0365(8) Uani 1 1 d . . . . .
C103 C 0.6044(4) 0.6158(4) 0.96309(18) 0.0429(9) Uani 1 1 d . . . . .
H103 H 0.541446 0.54617 0.954338 0.051 Uiso 1 1 calc R U . . .
C120 C 0.9226(4) 0.8903(4) 0.80552(18) 0.0466(10) Uani 1 1 d . . . . .
H120 H 0.985016 0.848107 0.791404 0.056 Uiso 1 1 calc R U . . .
C114 C 1.0167(4) 0.5826(4) 0.83154(17) 0.0423(9) Uani 1 1 d . . . . .
H114 H 1.092343 0.617619 0.858897 0.051 Uiso 1 1 calc R U . . .
C108 C 1.0998(4) 0.7765(4) 0.97820(17) 0.0424(9) Uani 1 1 d . . . . .
H108 H 1.032377 0.732026 0.991888 0.051 Uiso 1 1 calc R U . . .
C204 C 1.1772(4) 0.7573(4) 0.7043(2) 0.0524(11) Uani 1 1 d . . . . .
H204 H 1.257393 0.78523 0.72939 0.063 Uiso 1 1 calc R U . . .
N4 N 0.1352(5) 0.1175(4) 0.67458(19) 0.0754(14) Uani 1 1 d . . . . .
C111 C 1.3013(4) 0.9052(4) 0.93686(19) 0.0437(9) Uani 1 1 d . . . . .
H111 H 1.36959 0.948463 0.923043 0.052 Uiso 1 1 calc R U . . .
C206 C 1.0039(4) 0.5974(4) 0.64969(19) 0.0483(10) Uani 1 1 d . . . . .
H206 H 0.966905 0.518067 0.638281 0.058 Uiso 1 1 calc R U . . .
C105 C 0.7007(4) 0.8034(4) 1.02732(18) 0.0466(10) Uani 1 1 d . . . . .
H105 H 0.703338 0.860227 1.062025 0.056 Uiso 1 1 calc R U . . .
C217 C 0.5673(5) 0.3216(4) 0.59921(19) 0.0530(11) Uani 1 1 d . . . . .
H217 H 0.493917 0.2996 0.617338 0.064 Uiso 1 1 calc R U . . .
C216 C 0.6293(5) 0.2389(4) 0.5691(2) 0.0624(13) Uani 1 1 d . . . . .
H216 H 0.597738 0.161006 0.566995 0.075 Uiso 1 1 calc R U . . .
C115 C 1.0133(5) 0.4799(4) 0.79010(18) 0.0539(11) Uani 1 1 d . . . . .
H115 H 1.087538 0.446629 0.789124 0.065 Uiso 1 1 calc R U . . .
C106 C 0.7913(4) 0.8220(4) 0.98943(18) 0.0465(10) Uani 1 1 d . . . . .
H106 H 0.85409 0.891773 0.998425 0.056 Uiso 1 1 calc R U . . .
C205 C 1.1209(4) 0.6402(4) 0.6883(2) 0.0548(11) Uani 1 1 d . . . . .
H205 H 1.161764 0.589774 0.703405 0.066 Uiso 1 1 calc R U . . .
C121 C 0.8907(5) 0.9730(4) 0.77935(19) 0.0546(11) Uani 1 1 d . . . . .
H121 H 0.934006 0.988088 0.748413 0.066 Uiso 1 1 calc R U . . .
C214 C 0.7842(4) 0.3862(4) 0.5443(2) 0.0578(12) Uani 1 1 d . . . . .
H214 H 0.856436 0.407241 0.525325 0.069 Uiso 1 1 calc R U . . .
C224 C 0.6603(4) 0.7336(4) 0.66560(19) 0.0537(11) Uani 1 1 d . . . . .
H224 H 0.711984 0.70631 0.690817 0.064 Uiso 1 1 calc R U . . .
C212 C 0.9025(5) 0.7197(4) 0.4965(2) 0.0540(11) Uani 1 1 d . . . . .
H212 H 0.960595 0.772459 0.527688 0.065 Uiso 1 1 calc R U . . .
C123 C 0.7321(5) 1.0116(4) 0.8448(2) 0.0593(12) Uani 1 1 d . . . . .
H123 H 0.667567 1.052302 0.857727 0.071 Uiso 1 1 calc R U . . .
C109 C 1.2293(4) 0.8039(4) 1.00659(19) 0.0481(10) Uani 1 1 d . . . . .
H109 H 1.248527 0.779209 1.039788 0.058 Uiso 1 1 calc R U . . .
C124 C 0.7637(4) 0.9300(4) 0.87206(18) 0.0490(10) Uani 1 1 d . . . . .
H124 H 0.719905 0.915332 0.902952 0.059 Uiso 1 1 calc R U . . .
C202 C 0.9975(4) 0.7917(4) 0.64536(19) 0.0497(10) Uani 1 1 d . . . . .
H202 H 0.955729 0.842915 0.631337 0.06 Uiso 1 1 calc R U . . .
C116 C 0.9001(6) 0.4258(4) 0.74990(19) 0.0610(13) Uani 1 1 d . . . . .
H116 H 0.898008 0.35614 0.722246 0.073 Uiso 1 1 calc R U . . .
C122 C 0.7959(5) 1.0328(4) 0.79863(19) 0.0567(12) Uani 1 1 d . . . . .
H122 H 0.774478 1.087864 0.780545 0.068 Uiso 1 1 calc R U . . .
C203 C 1.1159(4) 0.8335(4) 0.6836(2) 0.0563(11) Uani 1 1 d . . . . .
H203 H 1.153711 0.91269 0.695231 0.068 Uiso 1 1 calc R U . . .
C208 C 0.7264(4) 0.5520(5) 0.45865(18) 0.0548(12) Uani 1 1 d . . . . .
H208 H 0.664035 0.491704 0.46484 0.066 Uiso 1 1 calc R U . . .
C215 C 0.7377(5) 0.2707(4) 0.5420(3) 0.0694(14) Uani 1 1 d . . . . .
H215 H 0.779706 0.214375 0.522208 0.083 Uiso 1 1 calc R U . . .
C222 C 0.4949(5) 0.8412(5) 0.6499(3) 0.0727(16) Uani 1 1 d . . . . .
H222 H 0.436404 0.88721 0.664557 0.087 Uiso 1 1 calc R U . . .
C110 C 1.3300(4) 0.8679(4) 0.98547(19) 0.0475(10) Uani 1 1 d . . . . .
H110 H 1.417126 0.885638 1.004227 0.057 Uiso 1 1 calc R U . . .
C223 C 0.5723(5) 0.8008(5) 0.6871(2) 0.0669(14) Uani 1 1 d . . . . .
H223 H 0.565148 0.819138 0.726924 0.08 Uiso 1 1 calc R U . . .
C220 C 0.5920(5) 0.7452(4) 0.5687(2) 0.0575(12) Uani 1 1 d . . . . .
H220 H 0.597073 0.72565 0.52867 0.069 Uiso 1 1 calc R U . . .
C117 C 0.7921(5) 0.4748(5) 0.75095(19) 0.0596(13) Uani 1 1 d . . . . .
H117 H 0.715386 0.437045 0.724642 0.072 Uiso 1 1 calc R U . . .
C211 C 0.9074(5) 0.7292(5) 0.4397(2) 0.0634(13) Uani 1 1 d . . . . .
H211 H 0.968767 0.789777 0.433173 0.076 Uiso 1 1 calc R U . . .
C210 C 0.8240(5) 0.6517(5) 0.3931(2) 0.0636(14) Uani 1 1 d . . . . .
H210 H 0.828345 0.659816 0.355328 0.076 Uiso 1 1 calc R U . . .
C209 C 0.7338(5) 0.5619(5) 0.4026(2) 0.0651(14) Uani 1 1 d . . . . .
H209 H 0.677812 0.507785 0.371124 0.078 Uiso 1 1 calc R U . . .
C221 C 0.5048(5) 0.8130(5) 0.5915(3) 0.0772(16) Uani 1 1 d . . . . .
H221 H 0.452077 0.839699 0.566407 0.093 Uiso 1 1 calc R U . . .
C3S C -0.2857(8) -0.0399(7) 0.4556(3) 0.109(2) Uani 1 1 d . U . A 1
H3S1 H -0.336594 -0.04002 0.487652 0.163 Uiso 1 1 calc R U . A 1
H3S2 H -0.281634 -0.118277 0.436321 0.163 Uiso 1 1 calc R U . A 1
H3S3 H -0.327545 -0.006775 0.428228 0.163 Uiso 1 1 calc R U . A 1
O3S O -0.1590(11) 0.0248(11) 0.4766(5) 0.231(4) Uani 1 1 d . U . A 1
H3S H -0.138941 0.022652 0.510398 0.346 Uiso 1 1 calc R U . A 1
C2S C -0.1968(7) 0.0639(7) 0.6398(3) 0.100(2) Uani 1 1 d . . . B 2
H2S1 H -0.235043 0.005466 0.657945 0.15 Uiso 1 1 calc R U . B 2
H2S2 H -0.266497 0.084295 0.617747 0.15 Uiso 1 1 calc R U . B 2
H2S3 H -0.148608 0.131615 0.669575 0.15 Uiso 1 1 calc R U . B 2
O2S O -0.1079(4) 0.0200(5) 0.6015(2) 0.1058(15) Uani 1 1 d . . . B 2
H2S H -0.030827 0.052783 0.615632 0.159 Uiso 1 1 calc R U . B 2
C1S C 0.4269(6) 0.7181(5) 0.8317(3) 0.0780(16) Uani 1 1 d . . . C 3
H1S1 H 0.449016 0.715067 0.871296 0.117 Uiso 1 1 calc R U . C 3
H1S2 H 0.341573 0.667746 0.815345 0.117 Uiso 1 1 calc R U . C 3
H1S3 H 0.423667 0.796317 0.83154 0.117 Uiso 1 1 calc R U . C 3
O1S O 0.5214(5) 0.6827(5) 0.7991(3) 0.126(2) Uani 1 1 d . . . C 3
H1S H 0.485244 0.630639 0.769756 0.189 Uiso 1 1 calc R U . C 3
N1 N 0.5194(4) 0.1466(4) 0.70529(17) 0.0625(11) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re01 N1 1.650(4) . ?
Re01 C4 2.100(5) . ?
Re01 C3 2.104(4) . ?
Re01 C2 2.103(4) . ?
Re01 C5 2.113(4) . ?
Re01 N6 2.498(3) . ?
P1 C113 1.797(4) . ?
P1 C107 1.798(4) . ?
P1 C101 1.799(4) . ?
P1 C119 1.801(4) . ?
P2 C213 1.789(4) . ?
P2 C201 1.796(4) . ?
P2 C219 1.800(4) . ?
P2 C207 1.799(4) . ?
N6 C6 1.334(5) . ?
N6 C10 1.344(4) . ?
C3 N3 1.151(5) . ?
C8 C9 1.384(5) . ?
C8 C7 1.386(4) . ?
C8 C11 1.481(4) . ?
C2 N2 1.157(5) . ?
C7 C6 1.380(5) . ?
C7 H7 0.93 . ?
C6 H6 0.93 . ?
C12 C11 1.385(5) . ?
C12 C13 1.384(5) . ?
C12 H12 0.93 . ?
C113 C114 1.385(5) . ?
C113 C118 1.397(5) . ?
C112 C111 1.375(5) . ?
C112 C107 1.401(5) . ?
C112 H112 0.93 . ?
C107 C108 1.394(5) . ?
C9 C10 1.377(5) . ?
C9 H9 0.93 . ?
C101 C102 1.384(5) . ?
C101 C106 1.397(5) . ?
C10 H10 0.93 . ?
C13 C11 1.395(4) 2_567 ?
C13 H13 0.93 . ?
C118 C117 1.395(7) . ?
C118 H118 0.93 . ?
C102 C103 1.384(5) . ?
C102 H102 0.93 . ?
C207 C208 1.376(6) . ?
C207 C212 1.386(6) . ?
C5 N5 1.135(5) . ?
C4 N4 1.151(6) . ?
C119 C124 1.388(5) . ?
C119 C120 1.394(5) . ?
C104 C103 1.378(6) . ?
C104 C105 1.382(6) . ?
C104 H104 0.93 . ?
C219 C220 1.384(6) . ?
C219 C224 1.381(6) . ?
C218 C217 1.382(6) . ?
C218 C213 1.392(5) . ?
C218 H218 0.93 . ?
C213 C214 1.389(6) . ?
C201 C206 1.388(6) . ?
C201 C202 1.395(6) . ?
C103 H103 0.93 . ?
C120 C121 1.381(6) . ?
C120 H120 0.93 . ?
C114 C115 1.378(6) . ?
C114 H114 0.93 . ?
C108 C109 1.385(5) . ?
C108 H108 0.93 . ?
C204 C205 1.375(7) . ?
C204 C203 1.377(7) . ?
C204 H204 0.93 . ?
C111 C110 1.372(6) . ?
C111 H111 0.93 . ?
C206 C205 1.381(6) . ?
C206 H206 0.93 . ?
C105 C106 1.377(6) . ?
C105 H105 0.93 . ?
C217 C216 1.377(7) . ?
C217 H217 0.93 . ?
C216 C215 1.375(7) . ?
C216 H216 0.93 . ?
C115 C116 1.385(7) . ?
C115 H115 0.93 . ?
C106 H106 0.93 . ?
C205 H205 0.93 . ?
C121 C122 1.369(7) . ?
C121 H121 0.93 . ?
C214 C215 1.383(7) . ?
C214 H214 0.93 . ?
C224 C223 1.379(7) . ?
C224 H224 0.93 . ?
C212 C211 1.386(6) . ?
C212 H212 0.93 . ?
C123 C122 1.379(7) . ?
C123 C124 1.385(6) . ?
C123 H123 0.93 . ?
C109 C110 1.383(6) . ?
C109 H109 0.93 . ?
C124 H124 0.93 . ?
C202 C203 1.387(6) . ?
C202 H202 0.93 . ?
C116 C117 1.358(7) . ?
C116 H116 0.93 . ?
C122 H122 0.93 . ?
C203 H203 0.93 . ?
C208 C209 1.374(6) . ?
C208 H208 0.93 . ?
C215 H215 0.93 . ?
C222 C221 1.361(8) . ?
C222 C223 1.380(8) . ?
C222 H222 0.93 . ?
C110 H110 0.93 . ?
C223 H223 0.93 . ?
C220 C221 1.385(7) . ?
C220 H220 0.93 . ?
C117 H117 0.93 . ?
C211 C210 1.367(8) . ?
C211 H211 0.93 . ?
C210 C209 1.373(8) . ?
C210 H210 0.93 . ?
C209 H209 0.93 . ?
C221 H221 0.93 . ?
C3S O3S 1.372(11) . ?
C3S H3S1 0.96 . ?
C3S H3S2 0.96 . ?
C3S H3S3 0.96 . ?
O3S H3S 0.82 . ?
C2S O2S 1.428(8) . ?
C2S H2S1 0.96 . ?
C2S H2S2 0.96 . ?
C2S H2S3 0.96 . ?
O2S H2S 0.82 . ?
C1S O1S 1.362(6) . ?
C1S H1S1 0.96 . ?
C1S H1S2 0.96 . ?
C1S H1S3 0.96 . ?
O1S H1S 0.82 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Re01 C4 99.5(2) . . ?
N1 Re01 C3 99.55(18) . . ?
C4 Re01 C3 88.11(15) . . ?
N1 Re01 C2 101.70(19) . . ?
C4 Re01 C2 158.65(16) . . ?
C3 Re01 C2 90.70(15) . . ?
N1 Re01 C5 101.16(18) . . ?
C4 Re01 C5 88.61(15) . . ?
C3 Re01 C5 159.29(15) . . ?
C2 Re01 C5 85.00(15) . . ?
N1 Re01 N6 177.50(16) . . ?
C4 Re01 N6 79.94(14) . . ?
C3 Re01 N6 78.01(12) . . ?
C2 Re01 N6 78.96(12) . . ?
C5 Re01 N6 81.28(13) . . ?
C113 P1 C107 107.50(17) . . ?
C113 P1 C101 111.29(18) . . ?
C107 P1 C101 108.20(17) . . ?
C113 P1 C119 109.11(17) . . ?
C107 P1 C119 111.40(17) . . ?
C101 P1 C119 109.34(17) . . ?
C213 P2 C201 109.63(18) . . ?
C213 P2 C219 110.42(18) . . ?
C201 P2 C219 108.24(18) . . ?
C213 P2 C207 107.66(19) . . ?
C201 P2 C207 111.77(18) . . ?
C219 P2 C207 109.13(18) . . ?
C6 N6 C10 117.3(3) . . ?
C6 N6 Re01 120.4(2) . . ?
C10 N6 Re01 122.3(2) . . ?
N3 C3 Re01 176.7(4) . . ?
C9 C8 C7 117.3(3) . . ?
C9 C8 C11 121.8(3) . . ?
C7 C8 C11 120.9(3) . . ?
N2 C2 Re01 173.4(3) . . ?
C6 C7 C8 119.5(3) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
N6 C6 C7 123.2(3) . . ?
N6 C6 H6 118.4 . . ?
C7 C6 H6 118.4 . . ?
C11 C12 C13 120.9(3) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C114 C113 C118 119.6(4) . . ?
C114 C113 P1 121.1(3) . . ?
C118 C113 P1 119.3(3) . . ?
C111 C112 C107 119.6(4) . . ?
C111 C112 H112 120.2 . . ?
C107 C112 H112 120.2 . . ?
C108 C107 C112 119.2(3) . . ?
C108 C107 P1 119.3(3) . . ?
C112 C107 P1 120.9(3) . . ?
C10 C9 C8 119.9(3) . . ?
C10 C9 H9 120 . . ?
C8 C9 H9 120 . . ?
C102 C101 C106 119.3(3) . . ?
C102 C101 P1 121.3(3) . . ?
C106 C101 P1 119.4(3) . . ?
N6 C10 C9 122.8(3) . . ?
N6 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
C12 C13 C11 119.7(3) . 2_567 ?
C12 C13 H13 120.1 . . ?
C11 C13 H13 120.1 2_567 . ?
C117 C118 C113 119.0(4) . . ?
C117 C118 H118 120.5 . . ?
C113 C118 H118 120.5 . . ?
C12 C11 C13 119.4(3) . 2_567 ?
C12 C11 C8 120.5(3) . . ?
C13 C11 C8 120.1(3) 2_567 . ?
C101 C102 C103 119.8(4) . . ?
C101 C102 H102 120.1 . . ?
C103 C102 H102 120.1 . . ?
C208 C207 C212 119.3(4) . . ?
C208 C207 P2 119.5(3) . . ?
C212 C207 P2 121.0(3) . . ?
N5 C5 Re01 176.3(4) . . ?
N4 C4 Re01 177.7(4) . . ?
C124 C119 C120 119.4(4) . . ?
C124 C119 P1 121.1(3) . . ?
C120 C119 P1 119.5(3) . . ?
C103 C104 C105 119.4(4) . . ?
C103 C104 H104 120.3 . . ?
C105 C104 H104 120.3 . . ?
C220 C219 C224 120.2(4) . . ?
C220 C219 P2 120.4(3) . . ?
C224 C219 P2 119.4(3) . . ?
C217 C218 C213 120.5(4) . . ?
C217 C218 H218 119.8 . . ?
C213 C218 H218 119.8 . . ?
C214 C213 C218 119.1(4) . . ?
C214 C213 P2 119.6(3) . . ?
C218 C213 P2 121.3(3) . . ?
C206 C201 C202 119.5(4) . . ?
C206 C201 P2 121.2(3) . . ?
C202 C201 P2 119.3(3) . . ?
C104 C103 C102 120.9(4) . . ?
C104 C103 H103 119.6 . . ?
C102 C103 H103 119.6 . . ?
C121 C120 C119 119.8(4) . . ?
C121 C120 H120 120.1 . . ?
C119 C120 H120 120.1 . . ?
C115 C114 C113 120.1(4) . . ?
C115 C114 H114 120 . . ?
C113 C114 H114 120 . . ?
C109 C108 C107 120.2(4) . . ?
C109 C108 H108 119.9 . . ?
C107 C108 H108 119.9 . . ?
C205 C204 C203 120.6(4) . . ?
C205 C204 H204 119.7 . . ?
C203 C204 H204 119.7 . . ?
C110 C111 C112 121.1(4) . . ?
C110 C111 H111 119.5 . . ?
C112 C111 H111 119.5 . . ?
C205 C206 C201 120.1(4) . . ?
C205 C206 H206 120 . . ?
C201 C206 H206 120 . . ?
C106 C105 C104 120.3(4) . . ?
C106 C105 H105 119.8 . . ?
C104 C105 H105 119.8 . . ?
C216 C217 C218 119.7(4) . . ?
C216 C217 H217 120.2 . . ?
C218 C217 H217 120.2 . . ?
C215 C216 C217 120.5(5) . . ?
C215 C216 H216 119.7 . . ?
C217 C216 H216 119.7 . . ?
C114 C115 C116 120.4(4) . . ?
C114 C115 H115 119.8 . . ?
C116 C115 H115 119.8 . . ?
C105 C106 C101 120.3(4) . . ?
C105 C106 H106 119.9 . . ?
C101 C106 H106 119.9 . . ?
C204 C205 C206 120.1(4) . . ?
C204 C205 H205 120 . . ?
C206 C205 H205 120 . . ?
C122 C121 C120 120.5(4) . . ?
C122 C121 H121 119.8 . . ?
C120 C121 H121 119.8 . . ?
C213 C214 C215 120.2(4) . . ?
C213 C214 H214 119.9 . . ?
C215 C214 H214 119.9 . . ?
C223 C224 C219 119.6(5) . . ?
C223 C224 H224 120.2 . . ?
C219 C224 H224 120.2 . . ?
C207 C212 C211 118.8(5) . . ?
C207 C212 H212 120.6 . . ?
C211 C212 H212 120.6 . . ?
C122 C123 C124 120.3(4) . . ?
C122 C123 H123 119.9 . . ?
C124 C123 H123 119.9 . . ?
C110 C109 C108 119.9(4) . . ?
C110 C109 H109 120.1 . . ?
C108 C109 H109 120.1 . . ?
C123 C124 C119 119.8(4) . . ?
C123 C124 H124 120.1 . . ?
C119 C124 H124 120.1 . . ?
C203 C202 C201 119.9(4) . . ?
C203 C202 H202 120.1 . . ?
C201 C202 H202 120.1 . . ?
C117 C116 C115 119.8(4) . . ?
C117 C116 H116 120.1 . . ?
C115 C116 H116 120.1 . . ?
C121 C122 C123 120.1(4) . . ?
C121 C122 H122 119.9 . . ?
C123 C122 H122 119.9 . . ?
C204 C203 C202 119.8(4) . . ?
C204 C203 H203 120.1 . . ?
C202 C203 H203 120.1 . . ?
C207 C208 C209 121.1(5) . . ?
C207 C208 H208 119.4 . . ?
C209 C208 H208 119.4 . . ?
C216 C215 C214 120.1(5) . . ?
C216 C215 H215 120 . . ?
C214 C215 H215 120 . . ?
C221 C222 C223 119.4(5) . . ?
C221 C222 H222 120.3 . . ?
C223 C222 H222 120.3 . . ?
C111 C110 C109 120.1(4) . . ?
C111 C110 H110 120 . . ?
C109 C110 H110 120 . . ?
C222 C223 C224 120.5(5) . . ?
C222 C223 H223 119.7 . . ?
C224 C223 H223 119.7 . . ?
C219 C220 C221 119.0(5) . . ?
C219 C220 H220 120.5 . . ?
C221 C220 H220 120.5 . . ?
C116 C117 C118 121.0(4) . . ?
C116 C117 H117 119.5 . . ?
C118 C117 H117 119.5 . . ?
C210 C211 C212 121.6(5) . . ?
C210 C211 H211 119.2 . . ?
C212 C211 H211 119.2 . . ?
C209 C210 C211 119.3(4) . . ?
C209 C210 H210 120.4 . . ?
C211 C210 H210 120.4 . . ?
C210 C209 C208 119.9(5) . . ?
C210 C209 H209 120 . . ?
C208 C209 H209 120 . . ?
C222 C221 C220 121.3(5) . . ?
C222 C221 H221 119.4 . . ?
C220 C221 H221 119.4 . . ?
O3S C3S H3S1 109.5 . . ?
O3S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
O3S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
C3S O3S H3S 109.5 . . ?
O2S C2S H2S1 109.5 . . ?
O2S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
O2S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C2S O2S H2S 109.5 . . ?
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C1S O1S H1S 109.5 . . ?



# END of CIF
####################################################################### 
# 
# 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_Re2-bpbp_300K
_database_code_depnum_ccdc_archive 'CCDC 2329339'
loop_
_audit_author_name
_audit_author_address
'Michal Liberka'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2024-09-13 deposited with the CCDC.	2024-10-02 downloaded from the CCDC.
;

_audit_creation_date             2022-08-16T16:42:13-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C30 H16 N12 Re2, 4(C24 H20 P), 6(C H4 O)'
_chemical_formula_sum            'C132 H120 N12 O6 P4 Re2'
_chemical_formula_weight         2466.70

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_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                   15.9222(14)
_cell_length_b                   23.045(2)
_cell_length_c                   16.9521(15)
_cell_angle_alpha                90
_cell_angle_beta                 106.691(3)
_cell_angle_gamma                90
_cell_volume                     5958.0(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    75496
_cell_measurement_theta_min      2.509
_cell_measurement_theta_max      25.681
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2508

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6649
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.1048
_diffrn_reflns_av_unetI/netI     0.0747
_diffrn_reflns_number            75496
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.509
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             11295
_reflns_number_gt                7533
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'APEX4 (Bruker, 2021)'
_computing_cell_refinement       'SAINT (Bruker, 2021)'
_computing_data_reduction        'SAINT (Bruker, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 2021.1.0 (Macrae, 2020)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0597P)²+3.9521P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11293
_refine_ls_number_parameters     775
_refine_ls_number_restraints     92
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0499
_refine_ls_wR_factor_ref         0.1238
_refine_ls_wR_factor_gt          0.1106
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.949
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.096

# start Validation Reply Form 
_vrf_PLAT420_Re2-bpbp_300K       
;
RESPONSE: It is difficult to locate hydrogen atoms accurately using X-ray data
because these atoms have low scattering power, which makes the exact 
determination of the O-H bond direction very difficult. It is even more
complicated, due to the weak interactions between methanol molecules and 
tetraphenylphosphonium cations.
;
# end Validation Reply Form

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.231 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.50920(2) 0.80534(2) 0.26194(2) 0.04687(10) Uani 1 1 d . . . . .
P2 P 0.03934(11) 0.67483(7) 0.23282(10) 0.0529(4) Uani 1 1 d . . . . .
P1 P 0.64744(11) 0.53721(9) 0.76239(12) 0.0640(5) Uani 1 1 d . . . . .
N6 N 0.6336(3) 0.7349(2) 0.3257(3) 0.0489(12) Uani 1 1 d . . . . .
N3 N 0.4880(5) 0.7229(3) 0.1008(4) 0.091(2) Uani 1 1 d . . . . .
N4 N 0.6628(4) 0.8769(3) 0.2129(4) 0.0836(19) Uani 1 1 d . . . . .
C9 C 0.7788(4) 0.7127(2) 0.4095(4) 0.0540(16) Uani 1 1 d . . . . .
H9 H 0.831142 0.726247 0.44489 0.065 Uiso 1 1 calc R U . . .
N5 N 0.5786(5) 0.8631(3) 0.4436(4) 0.090(2) Uani 1 1 d . . . . .
C3 C 0.4945(4) 0.7514(3) 0.1578(4) 0.0623(18) Uani 1 1 d . . . . .
C4 C 0.6089(4) 0.8509(3) 0.2295(4) 0.0550(16) Uani 1 1 d . . . . .
C5 C 0.5551(4) 0.8420(3) 0.3800(4) 0.0561(16) Uani 1 1 d . . . . .
C219 C 0.0904(4) 0.7251(3) 0.1785(4) 0.0498(15) Uani 1 1 d . . . . .
C8 C 0.7694(4) 0.6542(2) 0.3897(3) 0.0452(14) Uani 1 1 d . . . . .
C10 C 0.7109(4) 0.7507(3) 0.3769(4) 0.0506(15) Uani 1 1 d . . . . .
H10 H 0.719286 0.789687 0.391403 0.061 Uiso 1 1 calc R U . . .
C11 C 0.8402(4) 0.6110(2) 0.4209(4) 0.0469(14) Uani 1 1 d . . . . .
C206 C 0.0651(4) 0.5909(3) 0.1250(4) 0.0591(17) Uani 1 1 d . . . . .
H206 H 0.082794 0.620528 0.096116 0.071 Uiso 1 1 calc R U . . .
N2 N 0.4107(4) 0.7107(3) 0.3481(4) 0.090(2) Uani 1 1 d . . . . .
C14 C 0.9673(3) 0.5237(2) 0.4829(4) 0.0455(14) Uani 1 1 d . . . . .
C2 C 0.4443(4) 0.7443(3) 0.3153(4) 0.0571(17) Uani 1 1 d . . . . .
C7 C 0.6901(4) 0.6378(3) 0.3372(4) 0.0591(17) Uani 1 1 d . . . . .
H7 H 0.680521 0.59925 0.320936 0.071 Uiso 1 1 calc R U . . .
C224 C 0.1718(5) 0.7486(3) 0.2140(4) 0.0676(19) Uani 1 1 d . . . . .
H224 H 0.201226 0.741327 0.268908 0.081 Uiso 1 1 calc R U . . .
C16 C 0.9005(4) 0.6156(3) 0.4978(4) 0.0638(18) Uani 1 1 d . . . . .
H16 H 0.899331 0.648101 0.529953 0.077 Uiso 1 1 calc R U . . .
C13 C 0.9077(4) 0.5195(3) 0.4054(4) 0.0548(16) Uani 1 1 d . . . . .
H13 H 0.909252 0.487132 0.373103 0.066 Uiso 1 1 calc R U . . .
C220 C 0.0467(5) 0.7365(3) 0.0976(4) 0.071(2) Uani 1 1 d . . . . .
H220 H -0.009158 0.721521 0.074254 0.086 Uiso 1 1 calc R U . . .
C218 C 0.0502(5) 0.6914(3) 0.3987(4) 0.072(2) Uani 1 1 d . . . . .
H218 H -0.007146 0.705002 0.381362 0.087 Uiso 1 1 calc R U . . .
N1 N 0.4264(3) 0.8493(3) 0.2218(3) 0.0684(16) Uani 1 1 d . . . . .
C15 C 0.9626(4) 0.5729(3) 0.5278(4) 0.0641(19) Uani 1 1 d . . . . .
H15 H 1.00234 0.57751 0.579655 0.077 Uiso 1 1 calc R U . . .
C12 C 0.8467(4) 0.5619(3) 0.3752(4) 0.0560(16) Uani 1 1 d . . . . .
H12 H 0.808421 0.557796 0.322585 0.067 Uiso 1 1 calc R U . . .
C207 C -0.0725(4) 0.6959(3) 0.2127(4) 0.0609(17) Uani 1 1 d . . . . .
C6 C 0.6238(4) 0.6785(3) 0.3080(4) 0.0609(18) Uani 1 1 d . . . . .
H6 H 0.569934 0.665746 0.274429 0.073 Uiso 1 1 calc R U . . .
C205 C 0.0589(5) 0.5342(3) 0.0963(5) 0.079(2) Uani 1 1 d . . . . .
H205 H 0.071262 0.526677 0.046852 0.095 Uiso 1 1 calc R U . . .
C213 C 0.0938(5) 0.6747(3) 0.3402(4) 0.0602(18) Uani 1 1 d . . . . .
C222 C 0.1661(7) 0.7932(3) 0.0866(6) 0.088(3) Uani 1 1 d . . . . .
H222 H 0.191816 0.816336 0.05502 0.106 Uiso 1 1 calc R U . . .
C221 C 0.0863(7) 0.7705(3) 0.0511(5) 0.090(3) Uani 1 1 d . . . . .
H221 H 0.058027 0.7775 -0.004135 0.108 Uiso 1 1 calc R U . . .
C201 C 0.0446(4) 0.6026(3) 0.1968(4) 0.0561(16) Uani 1 1 d . . . . .
C223 C 0.2099(6) 0.7838(3) 0.1660(6) 0.087(3) Uani 1 1 d . . . . .
H223 H 0.264764 0.800403 0.188847 0.105 Uiso 1 1 calc R U . . .
C212 C -0.0951(5) 0.7509(3) 0.2309(5) 0.082(2) Uani 1 1 d . . . . .
H212 H -0.051071 0.777425 0.254421 0.098 Uiso 1 1 calc R U . . .
C210 C -0.2458(6) 0.7285(5) 0.1804(5) 0.095(3) Uani 1 1 d . . . . .
H210 H -0.304154 0.739772 0.168877 0.114 Uiso 1 1 calc R U . . .
C211 C -0.1805(6) 0.7673(4) 0.2152(5) 0.090(3) Uani 1 1 d . . . . .
H211 H -0.194376 0.80461 0.228077 0.108 Uiso 1 1 calc R U . . .
C217 C 0.0936(7) 0.6872(3) 0.4817(5) 0.089(3) Uani 1 1 d . . . . .
H217 H 0.065117 0.697622 0.520443 0.106 Uiso 1 1 calc R U . . .
C122 C 0.7724(6) 0.6823(3) 0.9377(5) 0.082(2) Uani 1 1 d . . . . .
H122 H 0.797838 0.710543 0.976441 0.098 Uiso 1 1 calc R U . . .
C119 C 0.6954(4) 0.5966(3) 0.8274(4) 0.0627(18) Uani 1 1 d . . . . .
C113 C 0.6723(4) 0.4716(3) 0.8206(4) 0.0624(18) Uani 1 1 d . . . . .
C120 C 0.6483(5) 0.6276(3) 0.8696(4) 0.072(2) Uani 1 1 d . . . . .
H120 H 0.589135 0.619455 0.861127 0.086 Uiso 1 1 calc R U . . .
C204 C 0.0359(5) 0.4899(4) 0.1370(7) 0.090(3) Uani 1 1 d . . . . .
H204 H 0.032479 0.452358 0.11615 0.108 Uiso 1 1 calc R U . . .
C208 C -0.1402(5) 0.6567(4) 0.1800(5) 0.078(2) Uani 1 1 d . . . . .
H208 H -0.127556 0.618532 0.169564 0.094 Uiso 1 1 calc R U . . .
C123 C 0.8226(5) 0.6537(4) 0.8954(6) 0.101(3) Uani 1 1 d . . . . .
H123 H 0.881314 0.66335 0.904215 0.121 Uiso 1 1 calc R U . . .
C115 C 0.6754(6) 0.3682(5) 0.8248(8) 0.111(3) Uani 1 1 d . . . . .
H115 H 0.664189 0.332929 0.797062 0.133 Uiso 1 1 calc R U . . .
C209 C -0.2263(6) 0.6748(5) 0.1630(6) 0.099(3) Uani 1 1 d . . . . .
H209 H -0.271266 0.648954 0.139078 0.118 Uiso 1 1 calc R U . . .
C114 C 0.6562(5) 0.4194(4) 0.7816(6) 0.096(3) Uani 1 1 d . . . . .
H114 H 0.631683 0.418283 0.724757 0.115 Uiso 1 1 calc R U . . .
C214 C 0.1797(6) 0.6560(4) 0.3681(5) 0.102(3) Uani 1 1 d . . . . .
H214 H 0.210047 0.646158 0.330616 0.123 Uiso 1 1 calc R U . . .
C124 C 0.7848(5) 0.6111(4) 0.8405(6) 0.095(3) Uani 1 1 d . . . . .
H124 H 0.817878 0.591517 0.811826 0.114 Uiso 1 1 calc R U . . .
C107 C 0.5305(5) 0.5486(4) 0.7282(5) 0.072(2) Uani 1 1 d . . . . .
C116 C 0.7107(7) 0.3691(5) 0.9074(7) 0.106(3) Uani 1 1 d . . . . .
H116 H 0.722717 0.334658 0.937041 0.128 Uiso 1 1 calc R U . . .
C118 C 0.7080(6) 0.4723(4) 0.9032(5) 0.093(3) Uani 1 1 d . . . . .
H118 H 0.718932 0.507573 0.930841 0.112 Uiso 1 1 calc R U . . .
C121 C 0.6866(5) 0.6693(4) 0.9229(5) 0.090(3) Uani 1 1 d . . . . .
H121 H 0.653166 0.689835 0.95031 0.108 Uiso 1 1 calc R U . . .
C203 C 0.0184(6) 0.5003(4) 0.2066(8) 0.114(3) Uani 1 1 d . . . . .
H203 H 0.003187 0.469511 0.235201 0.137 Uiso 1 1 calc R U . . .
C202 C 0.0218(6) 0.5570(4) 0.2395(5) 0.099(3) Uani 1 1 d . . . . .
H202 H 0.008953 0.563441 0.288921 0.119 Uiso 1 1 calc R U . . .
C216 C 0.1796(8) 0.6676(4) 0.5073(6) 0.112(3) Uani 1 1 d . . . . .
H216 H 0.209258 0.665125 0.56312 0.134 Uiso 1 1 calc R U . . .
C112 C 0.4750(5) 0.5124(4) 0.7507(6) 0.100(3) Uani 1 1 d . . . . .
H112 H 0.496003 0.48047 0.784023 0.12 Uiso 1 1 calc R U . . .
C108 C 0.5000(6) 0.5972(5) 0.6789(5) 0.114(3) Uani 1 1 d . . . . .
H108 H 0.538822 0.622311 0.664305 0.137 Uiso 1 1 calc R U . . .
C117 C 0.7283(7) 0.4211(5) 0.9469(6) 0.124(4) Uani 1 1 d . . . . .
H117 H 0.754191 0.42221 1.00358 0.149 Uiso 1 1 calc R U . . .
C111 C 0.3856(6) 0.5240(5) 0.7229(8) 0.123(4) Uani 1 1 d . . . . .
H111 H 0.346778 0.498966 0.73763 0.148 Uiso 1 1 calc R U . . .
C110 C 0.3542(6) 0.5693(5) 0.6765(7) 0.111(4) Uani 1 1 d . . . . .
H110 H 0.294051 0.576081 0.659903 0.133 Uiso 1 1 calc R U . . .
C109 C 0.4096(6) 0.6069(5) 0.6521(6) 0.119(4) Uani 1 1 d . . . . .
H109 H 0.386945 0.638376 0.618196 0.143 Uiso 1 1 calc R U . . .
C215 C 0.2198(6) 0.6520(5) 0.4501(5) 0.122(4) Uani 1 1 d . . . . .
H215 H 0.276985 0.638035 0.467743 0.146 Uiso 1 1 calc R U . . .
C103 C 0.6709(12) 0.5363(7) 0.5251(8) 0.097(5) Uani 0.6 1 d . . P A 1
H103 H 0.638438 0.543401 0.470881 0.116 Uiso 0.6 1 calc R U P A 1
C105 C 0.8031(9) 0.4997(7) 0.6141(8) 0.088(4) Uani 0.6 1 d D . P A 1
H105 H 0.857021 0.481844 0.620791 0.105 Uiso 0.6 1 calc R U P A 1
C102 C 0.6318(9) 0.5463(6) 0.5912(8) 0.077(4) Uani 0.6 1 d . . P A 1
H102 H 0.575366 0.560974 0.58185 0.093 Uiso 0.6 1 calc R U P A 1
C106 C 0.7691(8) 0.5101(6) 0.6804(8) 0.077(4) Uani 0.6 1 d D U P A 1
H106 H 0.803604 0.501992 0.733516 0.093 Uiso 0.6 1 calc R U P A 1
C104 C 0.7530(14) 0.5171(10) 0.5414(11) 0.075(6) Uani 0.6 1 d D U P A 1
H104 H 0.777343 0.515751 0.497726 0.089 Uiso 0.6 1 calc R U P A 1
C101 C 0.6840(10) 0.5327(8) 0.6687(13) 0.054(6) Uani 0.6 1 d D U P A 1
C126 C 0.755(2) 0.5580(15) 0.670(2) 0.160(12) Uani 0.4 1 d D U P A 2
H126 H 0.783876 0.586639 0.70582 0.191 Uiso 0.4 1 calc R U P A 2
C130 C 0.6401(19) 0.4896(15) 0.6203(17) 0.149(12) Uani 0.4 1 d D . P A 2
H130 H 0.589911 0.47136 0.625658 0.179 Uiso 0.4 1 calc R U P A 2
C129 C 0.665(2) 0.4813(14) 0.548(2) 0.152(11) Uani 0.4 1 d D U P A 2
H129 H 0.630345 0.456323 0.509007 0.183 Uiso 0.4 1 calc R U P A 2
C127 C 0.7765(19) 0.5445(13) 0.5905(19) 0.121(9) Uani 0.4 1 d D U P A 2
H127 H 0.823748 0.564799 0.582219 0.146 Uiso 0.4 1 calc R U P A 2
C128 C 0.736(3) 0.5062(17) 0.529(2) 0.121(19) Uani 0.4 1 d D U P A 2
H128 H 0.75289 0.498439 0.481847 0.145 Uiso 0.4 1 calc R U P A 2
C125 C 0.689(2) 0.5245(15) 0.684(2) 0.084(14) Uani 0.4 1 d D U P A 2
C1S C 0.4908(13) 0.5951(8) 0.4400(12) 0.114(6) Uani 0.5 1 d . U P . .
H1S1 H 0.50278 0.610726 0.391863 0.171 Uiso 0.5 1 calc R U P . .
H1S2 H 0.488626 0.553527 0.436459 0.171 Uiso 0.5 1 calc R U P . .
H1S3 H 0.536369 0.60658 0.488142 0.171 Uiso 0.5 1 calc R U P . .
O3S O 0.4768(6) 0.6760(4) -0.0569(6) 0.220(5) Uani 1 1 d . . . . .
H3S H 0.47922 0.683937 -0.009187 0.329 Uiso 1 1 calc R U . . .
C4S C 0.570(2) 0.5552(12) 0.0624(17) 0.268(16) Uani 0.75 1 d . U P . .
H4S1 H 0.593035 0.576319 0.024422 0.402 Uiso 0.75 1 calc R U P . .
H4S2 H 0.511779 0.542081 0.034775 0.402 Uiso 0.75 1 calc R U P . .
H4S3 H 0.606874 0.522433 0.083209 0.402 Uiso 0.75 1 calc R U P . .
C2S C 0.7164(12) 0.9910(8) 0.3711(10) 0.169(7) Uani 0.75 1 d D U P . .
H2S1 H 0.768476 1.009511 0.404553 0.253 Uiso 0.75 1 calc R U P . .
H2S2 H 0.711263 0.953052 0.392554 0.253 Uiso 0.75 1 calc R U P . .
H2S3 H 0.666061 1.013812 0.371644 0.253 Uiso 0.75 1 calc R U P . .
O1S O 0.4213(10) 0.6133(6) 0.4445(9) 0.132(5) Uani 0.5 1 d . U P . .
H1S H 0.408696 0.642999 0.417038 0.198 Uiso 0.5 1 calc R U P . .
O4S O 0.5678(13) 0.5883(8) 0.1221(14) 0.287(10) Uani 0.75 1 d . . P . .
H4S H 0.594173 0.618447 0.119504 0.43 Uiso 0.75 1 calc R U P . .
O2S O 0.7207(9) 0.9866(6) 0.2975(9) 0.208(5) Uani 0.75 1 d D U P . .
H2S H 0.674218 0.973846 0.267945 0.312 Uiso 0.75 1 calc R U P . .
C3S C 0.4081(8) 0.6418(5) -0.0888(7) 0.142(4) Uani 1 1 d . U . . .
H3S1 H 0.408063 0.610489 -0.051353 0.213 Uiso 1 1 calc R U . . .
H3S2 H 0.411587 0.626287 -0.140295 0.213 Uiso 1 1 calc R U . . .
H3S3 H 0.355047 0.663828 -0.097583 0.213 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 N1 1.646(5) . ?
Re1 C5 2.100(7) . ?
Re1 C4 2.105(7) . ?
Re1 C2 2.098(7) . ?
Re1 C3 2.116(8) . ?
Re1 N6 2.550(4) . ?
P2 C207 1.781(7) . ?
P2 C201 1.783(6) . ?
P2 C213 1.777(7) . ?
P2 C219 1.812(6) . ?
P1 C125 1.67(3) . ?
P1 C119 1.786(7) . ?
P1 C113 1.786(7) . ?
P1 C107 1.803(7) . ?
P1 C101 1.84(2) . ?
N6 C6 1.332(7) . ?
N6 C10 1.337(7) . ?
N3 C3 1.150(8) . ?
N4 C4 1.145(8) . ?
C9 C10 1.379(7) . ?
C9 C8 1.386(8) . ?
N5 C5 1.143(8) . ?
C219 C224 1.374(8) . ?
C219 C220 1.373(8) . ?
C8 C7 1.373(8) . ?
C8 C11 1.484(7) . ?
C11 C16 1.383(8) . ?
C11 C12 1.390(8) . ?
C206 C201 1.373(8) . ?
C206 C205 1.388(9) . ?
N2 C2 1.168(8) . ?
C14 C15 1.379(8) . ?
C14 C13 1.385(8) . ?
C14 C14 1.507(10) 3_766 ?
C7 C6 1.392(8) . ?
C224 C223 1.404(10) . ?
C16 C15 1.385(8) . ?
C13 C12 1.370(8) . ?
C220 C221 1.385(10) . ?
C218 C217 1.380(10) . ?
C218 C213 1.418(9) . ?
C207 C212 1.376(9) . ?
C207 C208 1.395(9) . ?
C205 C204 1.342(11) . ?
C213 C214 1.381(10) . ?
C222 C223 1.343(11) . ?
C222 C221 1.346(11) . ?
C201 C202 1.383(9) . ?
C212 C211 1.362(10) . ?
C210 C209 1.330(12) . ?
C210 C211 1.370(11) . ?
C217 C216 1.389(12) . ?
C122 C121 1.350(10) . ?
C122 C123 1.385(11) . ?
C119 C120 1.376(9) . ?
C119 C124 1.416(9) . ?
C113 C118 1.352(10) . ?
C113 C114 1.361(10) . ?
C120 C121 1.339(10) . ?
C204 C203 1.310(12) . ?
C208 C209 1.380(11) . ?
C123 C124 1.368(10) . ?
C115 C116 1.352(12) . ?
C115 C114 1.375(12) . ?
C214 C215 1.357(10) . ?
C107 C112 1.346(10) . ?
C107 C108 1.399(11) . ?
C116 C117 1.362(12) . ?
C118 C117 1.380(11) . ?
C203 C202 1.416(12) . ?
C216 C215 1.355(12) . ?
C112 C111 1.391(11) . ?
C108 C109 1.398(11) . ?
C111 C110 1.317(13) . ?
C110 C109 1.382(13) . ?
C103 C104 1.33(2) . ?
C103 C102 1.448(17) . ?
C105 C104 1.323(16) . ?
C105 C106 1.399(13) . ?
C102 C101 1.37(2) . ?
C106 C101 1.411(16) . ?
C126 C125 1.384(19) . ?
C126 C127 1.51(4) . ?
C130 C129 1.41(3) . ?
C130 C125 1.389(19) . ?
C129 C128 1.383(19) . ?
C127 C128 1.381(19) . ?
C1S O1S 1.206(19) . ?
O3S C3S 1.330(12) . ?
C4S O4S 1.27(3) . ?
C2S O2S 1.273(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Re1 C5 99.5(3) . . ?
N1 Re1 C4 99.2(3) . . ?
C5 Re1 C4 88.1(2) . . ?
N1 Re1 C2 99.0(3) . . ?
C5 Re1 C2 86.5(2) . . ?
C4 Re1 C2 161.7(2) . . ?
N1 Re1 C3 97.6(3) . . ?
C5 Re1 C3 162.9(2) . . ?
C4 Re1 C3 89.2(2) . . ?
C2 Re1 C3 90.9(3) . . ?
N1 Re1 N6 177.9(2) . . ?
C5 Re1 N6 80.6(2) . . ?
C4 Re1 N6 82.89(19) . . ?
C2 Re1 N6 79.0(2) . . ?
C3 Re1 N6 82.3(2) . . ?
C207 P2 C201 109.4(3) . . ?
C207 P2 C213 111.3(3) . . ?
C201 P2 C213 107.0(3) . . ?
C207 P2 C219 107.4(3) . . ?
C201 P2 C219 110.5(3) . . ?
C213 P2 C219 111.3(3) . . ?
C125 P1 C119 115.5(10) . . ?
C125 P1 C113 102.4(12) . . ?
C119 P1 C113 108.7(3) . . ?
C125 P1 C107 112.1(11) . . ?
C119 P1 C107 107.8(3) . . ?
C113 P1 C107 110.2(4) . . ?
C119 P1 C101 113.0(5) . . ?
C113 P1 C101 110.6(6) . . ?
C107 P1 C101 106.5(6) . . ?
C6 N6 C10 116.1(5) . . ?
C6 N6 Re1 119.9(4) . . ?
C10 N6 Re1 124.0(4) . . ?
C10 C9 C8 120.2(6) . . ?
N3 C3 Re1 178.4(6) . . ?
N4 C4 Re1 178.3(6) . . ?
N5 C5 Re1 178.2(6) . . ?
C224 C219 C220 120.4(6) . . ?
C224 C219 P2 122.3(5) . . ?
C220 C219 P2 117.2(5) . . ?
C7 C8 C9 116.1(5) . . ?
C7 C8 C11 120.7(5) . . ?
C9 C8 C11 123.2(5) . . ?
N6 C10 C9 123.7(6) . . ?
C16 C11 C12 116.4(5) . . ?
C16 C11 C8 122.3(5) . . ?
C12 C11 C8 121.2(5) . . ?
C201 C206 C205 119.1(7) . . ?
C15 C14 C13 116.8(5) . . ?
C15 C14 C14 121.7(7) . 3_766 ?
C13 C14 C14 121.5(7) . 3_766 ?
N2 C2 Re1 177.2(6) . . ?
C8 C7 C6 120.5(6) . . ?
C219 C224 C223 119.0(7) . . ?
C15 C16 C11 121.4(6) . . ?
C12 C13 C14 121.5(6) . . ?
C219 C220 C221 119.6(7) . . ?
C217 C218 C213 119.5(7) . . ?
C14 C15 C16 121.8(6) . . ?
C13 C12 C11 122.0(6) . . ?
C212 C207 C208 117.6(7) . . ?
C212 C207 P2 121.3(6) . . ?
C208 C207 P2 121.1(6) . . ?
N6 C6 C7 123.3(6) . . ?
C204 C205 C206 122.6(8) . . ?
C214 C213 C218 118.7(7) . . ?
C214 C213 P2 119.7(6) . . ?
C218 C213 P2 121.5(5) . . ?
C223 C222 C221 122.5(8) . . ?
C222 C221 C220 119.4(8) . . ?
C206 C201 C202 118.6(6) . . ?
C206 C201 P2 122.3(5) . . ?
C202 C201 P2 119.0(6) . . ?
C222 C223 C224 119.1(8) . . ?
C211 C212 C207 121.5(8) . . ?
C209 C210 C211 120.4(8) . . ?
C212 C211 C210 119.7(8) . . ?
C218 C217 C216 120.1(8) . . ?
C121 C122 C123 120.1(8) . . ?
C120 C119 C124 118.0(7) . . ?
C120 C119 P1 121.2(5) . . ?
C124 C119 P1 120.6(6) . . ?
C118 C113 C114 118.5(8) . . ?
C118 C113 P1 121.5(6) . . ?
C114 C113 P1 120.0(6) . . ?
C121 C120 C119 120.8(7) . . ?
C203 C204 C205 119.0(8) . . ?
C209 C208 C207 119.7(8) . . ?
C124 C123 C122 119.2(8) . . ?
C116 C115 C114 120.0(10) . . ?
C210 C209 C208 121.1(9) . . ?
C113 C114 C115 121.2(9) . . ?
C215 C214 C213 120.1(8) . . ?
C123 C124 C119 120.1(7) . . ?
C112 C107 C108 121.4(8) . . ?
C112 C107 P1 121.3(7) . . ?
C108 C107 P1 117.2(6) . . ?
C115 C116 C117 119.3(10) . . ?
C113 C118 C117 120.7(8) . . ?
C120 C121 C122 121.7(8) . . ?
C204 C203 C202 122.0(8) . . ?
C201 C202 C203 118.8(8) . . ?
C215 C216 C217 119.3(8) . . ?
C107 C112 C111 118.5(9) . . ?
C109 C108 C107 118.1(9) . . ?
C116 C117 C118 120.2(9) . . ?
C110 C111 C112 122.0(10) . . ?
C111 C110 C109 120.7(9) . . ?
C110 C109 C108 119.2(10) . . ?
C214 C215 C216 122.4(9) . . ?
C104 C103 C102 120.4(14) . . ?
C104 C105 C106 115.3(14) . . ?
C101 C102 C103 115.3(14) . . ?
C105 C106 C101 121.9(14) . . ?
C105 C104 C103 125.9(16) . . ?
C102 C101 C106 120.7(16) . . ?
C102 C101 P1 123.8(12) . . ?
C106 C101 P1 115.4(13) . . ?
C125 C126 C127 115(3) . . ?
C129 C130 C125 121(3) . . ?
C130 C129 C128 127(3) . . ?
C128 C127 C126 129(3) . . ?
C129 C128 C127 109(3) . . ?
C130 C125 C126 118(3) . . ?
C130 C125 P1 118(2) . . ?
C126 C125 P1 122(3) . . ?


