# 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-bpac_280K
_database_code_depnum_ccdc_archive 'CCDC 2329373'
loop_
_audit_author_name
_audit_author_address
'Michal Liberka'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2024-09-13 deposited with the CCDC.	2024-10-09 downloaded from the CCDC.
;

_audit_creation_date             2022-03-06T15:32:12-00:00
_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         'C20 H8 N12 Re2, 4(C24 H20 P), 6(C H4 O)'
_chemical_formula_sum            'C122 H112 N12 O6 P4 Re2'
_chemical_formula_weight         2338.54

#----------------------------------------------------------------------------#
#                   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                   9.8936(15)
_cell_length_b                   12.3547(19)
_cell_length_c                   23.496(4)
_cell_angle_alpha                75.531(5)
_cell_angle_beta                 81.119(5)
_cell_angle_gamma                82.363(5)
_cell_volume                     2734.1(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    280(2)
_cell_measurement_reflns_used    44238
_cell_measurement_theta_min      2.494
_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          0.49
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_exptl_crystal_density_diffrn    1.42
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1186

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

_exptl_absorpt_coefficient_mu    2.331
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6023
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'


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

_diffrn_ambient_temperature      280(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  0.082
_diffrn_reflns_av_unetI/netI     0.072
_diffrn_reflns_number            44238
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.494
_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             10354
_reflns_number_gt                8200
_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)+(0.0426P)²+0.3562P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10354
_refine_ls_number_parameters     663
_refine_ls_number_restraints     1
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1016
_refine_ls_wR_factor_gt          0.0959
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.521
_refine_diff_density_min         -1.048
_refine_diff_density_rms         0.092

# start Validation Reply Form 
_vrf_PLAT420_Re2-bpac_280K       
;
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 0.60189(2) 0.45950(2) 0.76537(2) 0.04202(9) Uani 1 1 d . . . . .
P1 P 1.09310(14) -0.12352(10) 0.88663(5) 0.0365(3) Uani 1 1 d . . . . .
P2 P 0.21963(15) 1.05051(12) 0.58200(6) 0.0471(3) Uani 1 1 d . . . . .
N6 N 0.7488(4) 0.4780(3) 0.84302(16) 0.0360(9) Uani 1 1 d . . . . .
C3 C 0.6511(6) 0.2868(5) 0.8033(2) 0.0482(13) Uani 1 1 d . . . . .
C7 C 0.7720(5) 0.5563(4) 0.9236(2) 0.0396(12) Uani 1 1 d . . . . .
H7 H 0.734725 0.604269 0.948059 0.048 Uiso 1 1 calc R U . . .
C119 C 0.9249(5) -0.1170(4) 0.9279(2) 0.0362(11) Uani 1 1 d . . . . .
C8 C 0.8988(5) 0.4939(4) 0.9322(2) 0.0361(11) Uani 1 1 d . . . . .
C2 C 0.4458(6) 0.4548(4) 0.8376(3) 0.0480(13) Uani 1 1 d . . . . .
C6 C 0.7028(5) 0.5471(4) 0.8792(2) 0.0377(11) Uani 1 1 d . . . . .
H6 H 0.619637 0.590874 0.873917 0.045 Uiso 1 1 calc R U . . .
N4 N 0.9046(7) 0.4700(5) 0.6877(2) 0.0792(17) Uani 1 1 d . . . . .
C11 C 0.9710(5) 0.4991(4) 0.9798(2) 0.0421(12) Uani 1 1 d . . . . .
C017 C 1.0888(5) -0.1942(4) 0.8285(2) 0.0370(11) Uani 1 1 d . . . . .
N2 N 0.3634(6) 0.4482(4) 0.8790(2) 0.0676(14) Uani 1 1 d . . . . .
C10 C 0.8706(5) 0.4196(4) 0.8504(2) 0.0447(13) Uani 1 1 d . . . . .
H10 H 0.905251 0.372038 0.825398 0.054 Uiso 1 1 calc R U . . .
C113 C 1.1459(5) 0.0147(4) 0.8553(2) 0.0394(12) Uani 1 1 d . . . . .
C213 C 0.0647(5) 1.0620(5) 0.6319(2) 0.0468(13) Uani 1 1 d . . . . .
C109 C 0.9740(7) -0.3011(5) 0.7822(2) 0.0575(15) Uani 1 1 d . . . . .
H109 H 0.894196 -0.329505 0.7784 0.069 Uiso 1 1 calc R U . . .
C108 C 0.9709(6) -0.2393(4) 0.8242(2) 0.0445(12) Uani 1 1 d . . . . .
H108 H 0.890411 -0.228169 0.849157 0.053 Uiso 1 1 calc R U . . .
C9 C 0.9482(5) 0.4261(4) 0.8934(2) 0.0469(13) Uani 1 1 d . . . . .
H9 H 1.033575 0.384774 0.896235 0.056 Uiso 1 1 calc R U . . .
C5 C 0.5924(6) 0.6340(5) 0.7511(2) 0.0487(13) Uani 1 1 d . . . . .
N5 N 0.5903(6) 0.7309(4) 0.7429(2) 0.0706(15) Uani 1 1 d . . . . .
C101 C 1.2094(5) -0.2044(4) 0.9372(2) 0.0382(11) Uani 1 1 d . . . . .
C114 C 1.2490(6) 0.0549(5) 0.8759(3) 0.0553(15) Uani 1 1 d . . . . .
H114 H 1.293632 0.009121 0.906627 0.066 Uiso 1 1 calc R U . . .
C4 C 0.7982(7) 0.4668(4) 0.7147(2) 0.0500(14) Uani 1 1 d . . . . .
N3 N 0.6790(6) 0.1951(4) 0.8260(2) 0.0690(15) Uani 1 1 d . . . . .
C207 C 0.3469(6) 1.1178(5) 0.6036(2) 0.0512(14) Uani 1 1 d . . . . .
C106 C 1.2905(5) -0.2993(4) 0.9267(2) 0.0436(12) Uani 1 1 d . . . . .
H106 H 1.284507 -0.32475 0.893256 0.052 Uiso 1 1 calc R U . . .
C118 C 1.0807(6) 0.0859(5) 0.8088(2) 0.0535(14) Uani 1 1 d . . . . .
H118 H 1.01266 0.060356 0.793703 0.064 Uiso 1 1 calc R U . . .
C122 C 0.6615(6) -0.1271(5) 0.9882(3) 0.0620(17) Uani 1 1 d . . . . .
H122 H 0.572981 -0.129858 1.00838 0.074 Uiso 1 1 calc R U . . .
C124 C 0.8222(5) -0.0314(4) 0.9119(2) 0.0466(13) Uani 1 1 d . . . . .
H124 H 0.842051 0.029697 0.880691 0.056 Uiso 1 1 calc R U . . .
C214 C -0.0040(6) 0.9687(5) 0.6613(2) 0.0517(14) Uani 1 1 d . . . . .
H214 H 0.031453 0.898289 0.655303 0.062 Uiso 1 1 calc R U . . .
C112 C 1.2091(6) -0.2108(5) 0.7907(2) 0.0532(14) Uani 1 1 d . . . . .
H112 H 1.287874 -0.178892 0.79243 0.064 Uiso 1 1 calc R U . . .
C103 C 1.3042(6) -0.2295(5) 1.0282(2) 0.0511(14) Uani 1 1 d . . . . .
H103 H 1.30682 -0.207258 1.062962 0.061 Uiso 1 1 calc R U . . .
C120 C 0.8924(6) -0.2093(4) 0.9754(2) 0.0460(13) Uani 1 1 d . . . . .
H120 H 0.959916 -0.267371 0.986893 0.055 Uiso 1 1 calc R U . . .
C102 C 1.2156(5) -0.1710(4) 0.9889(2) 0.0466(13) Uani 1 1 d . . . . .
H102 H 1.159418 -0.108708 0.997007 0.056 Uiso 1 1 calc R U . . .
C215 C -0.1242(6) 0.9787(5) 0.6992(3) 0.0615(16) Uani 1 1 d . . . . .
H215 H -0.170523 0.915967 0.717783 0.074 Uiso 1 1 calc R U . . .
C105 C 1.3805(6) -0.3562(5) 0.9662(2) 0.0537(15) Uani 1 1 d . . . . .
H105 H 1.43605 -0.41919 0.958638 0.064 Uiso 1 1 calc R U . . .
C123 C 0.6923(6) -0.0361(5) 0.9415(3) 0.0579(15) Uani 1 1 d . . . . .
H123 H 0.624285 0.021686 0.930452 0.07 Uiso 1 1 calc R U . . .
C208 C 0.4322(7) 1.1855(5) 0.5616(3) 0.0690(18) Uani 1 1 d . . . . .
H208 H 0.424232 1.196828 0.521542 0.083 Uiso 1 1 calc R U . . .
C212 C 0.3608(6) 1.1026(5) 0.6628(3) 0.0637(16) Uani 1 1 d . . . . .
H212 H 0.304339 1.056562 0.691423 0.076 Uiso 1 1 calc R U . . .
C104 C 1.3890(6) -0.3211(5) 1.0162(3) 0.0550(15) Uani 1 1 d . . . . .
H104 H 1.451655 -0.358863 1.041878 0.066 Uiso 1 1 calc R U . . .
C117 C 1.1170(7) 0.1939(5) 0.7855(3) 0.0625(16) Uani 1 1 d . . . . .
H117 H 1.071754 0.240892 0.755245 0.075 Uiso 1 1 calc R U . . .
C219 C 0.1924(6) 1.1184(5) 0.5070(2) 0.0525(14) Uani 1 1 d . . . . .
C115 C 1.2859(7) 0.1617(5) 0.8511(3) 0.0657(17) Uani 1 1 d . . . . .
H115 H 1.356689 0.186567 0.864788 0.079 Uiso 1 1 calc R U . . .
C218 C 0.0131(6) 1.1662(5) 0.6440(3) 0.0572(15) Uani 1 1 d . . . . .
H218 H 0.059364 1.229387 0.626334 0.069 Uiso 1 1 calc R U . . .
C206 C 0.3977(6) 0.8578(5) 0.6095(2) 0.0560(15) Uani 1 1 d . . . . .
H206 H 0.448077 0.900551 0.624343 0.067 Uiso 1 1 calc R U . . .
C201 C 0.2771(6) 0.9056(5) 0.5856(2) 0.0481(13) Uani 1 1 d . . . . .
C121 C 0.7616(6) -0.2130(5) 1.0046(2) 0.0533(15) Uani 1 1 d . . . . .
H121 H 0.74029 -0.273974 1.03561 0.064 Uiso 1 1 calc R U . . .
O2S O 1.1248(7) 0.4375(6) 0.6035(3) 0.137(2) Uani 1 1 d . . . . .
H2S H 1.062635 0.480535 0.615363 0.206 Uiso 1 1 calc R U . . .
C116 C 1.2192(7) 0.2327(5) 0.8062(3) 0.0624(17) Uani 1 1 d . . . . .
H116 H 1.2432 0.305421 0.790393 0.075 Uiso 1 1 calc R U . . .
C110 C 1.0928(8) -0.3212(5) 0.7461(3) 0.0651(18) Uani 1 1 d . . . . .
H110 H 1.094401 -0.36501 0.719064 0.078 Uiso 1 1 calc R U . . .
C111 C 1.2086(7) -0.2762(5) 0.7503(2) 0.0643(17) Uani 1 1 d . . . . .
H111 H 1.288975 -0.289479 0.725699 0.077 Uiso 1 1 calc R U . . .
C217 C -0.1062(7) 1.1749(6) 0.6821(3) 0.0667(18) Uani 1 1 d . . . . .
H217 H -0.140877 1.24451 0.689404 0.08 Uiso 1 1 calc R U . . .
C205 C 0.4423(7) 0.7448(6) 0.6109(3) 0.0678(18) Uani 1 1 d . . . . .
H205 H 0.522356 0.71173 0.626947 0.081 Uiso 1 1 calc R U . . .
C216 C -0.1747(6) 1.0829(6) 0.7092(3) 0.0629(17) Uani 1 1 d . . . . .
H216 H -0.25557 1.090481 0.734577 0.075 Uiso 1 1 calc R U . . .
C211 C 0.4570(7) 1.1546(6) 0.6798(3) 0.0741(19) Uani 1 1 d . . . . .
H211 H 0.466401 1.143306 0.719661 0.089 Uiso 1 1 calc R U . . .
C209 C 0.5298(8) 1.2366(6) 0.5792(4) 0.087(2) Uani 1 1 d . . . . .
H209 H 0.589598 1.280405 0.551027 0.105 Uiso 1 1 calc R U . . .
C202 C 0.2054(7) 0.8413(5) 0.5637(3) 0.0697(18) Uani 1 1 d . . . . .
H202 H 0.125875 0.873083 0.546879 0.084 Uiso 1 1 calc R U . . .
C210 C 0.5377(7) 1.2222(6) 0.6381(4) 0.080(2) Uani 1 1 d . . . . .
H210 H 0.599971 1.259872 0.649874 0.096 Uiso 1 1 calc R U . . .
C224 C 0.2580(7) 1.0718(6) 0.4611(3) 0.0694(18) Uani 1 1 d . . . . .
H224 H 0.308273 1.001835 0.46936 0.083 Uiso 1 1 calc R U . . .
O1S O 0.5036(8) 0.9242(6) 0.7798(4) 0.147(3) Uani 1 1 d . . . . .
H1S H 0.541851 0.882081 0.758942 0.22 Uiso 1 1 calc R U . . .
C223 C 0.2491(8) 1.1295(8) 0.4020(3) 0.084(2) Uani 1 1 d . . . . .
H223 H 0.293172 1.097927 0.371201 0.101 Uiso 1 1 calc R U . . .
C204 C 0.3687(8) 0.6848(6) 0.5890(4) 0.084(2) Uani 1 1 d . . . . .
H204 H 0.39994 0.610208 0.589346 0.101 Uiso 1 1 calc R U . . .
C203 C 0.2501(8) 0.7293(6) 0.5662(4) 0.089(2) Uani 1 1 d . . . . .
H203 H 0.199313 0.685054 0.552518 0.107 Uiso 1 1 calc R U . . .
C222 C 0.1759(8) 1.2315(8) 0.3903(3) 0.088(3) Uani 1 1 d . . . . .
H222 H 0.170961 1.270303 0.351167 0.106 Uiso 1 1 calc R U . . .
C220 C 0.1151(7) 1.2223(5) 0.4938(3) 0.0731(19) Uani 1 1 d . . . . .
H220 H 0.06774 1.253943 0.524022 0.088 Uiso 1 1 calc R U . . .
C221 C 0.1095(9) 1.2778(6) 0.4349(4) 0.088(2) Uani 1 1 d . . . . .
H221 H 0.059656 1.347907 0.425897 0.105 Uiso 1 1 calc R U . . .
C2S C 1.2330(10) 0.4149(8) 0.6416(5) 0.129(4) Uani 1 1 d . . . . .
H2S1 H 1.213999 0.462927 0.668852 0.194 Uiso 1 1 calc R U . . .
H2S2 H 1.31969 0.429108 0.61773 0.194 Uiso 1 1 calc R U . . .
H2S3 H 1.236871 0.337837 0.6632 0.194 Uiso 1 1 calc R U . . .
C1S C 0.5703(10) 0.9089(8) 0.8281(4) 0.118(3) Uani 1 1 d . . . . .
H1S1 H 0.584378 0.980693 0.833879 0.176 Uiso 1 1 calc R U . . .
H1S2 H 0.657592 0.866346 0.82214 0.176 Uiso 1 1 calc R U . . .
H1S3 H 0.515964 0.869037 0.862521 0.176 Uiso 1 1 calc R U . . .
C3S C 1.2916(16) 0.5029(12) 0.4572(8) 0.233(9) Uani 1 1 d D . . . .
H3S1 H 1.300524 0.534126 0.415192 0.35 Uiso 1 1 calc R U . . .
H3S2 H 1.281506 0.424109 0.465 0.35 Uiso 1 1 calc R U . . .
H3S3 H 1.372199 0.513217 0.472541 0.35 Uiso 1 1 calc R U . . .
N1 N 0.5106(6) 0.4517(4) 0.7141(2) 0.0740(16) Uani 1 1 d . . . . .
O3S O 1.1876(18) 0.5516(11) 0.4818(7) 0.317(8) Uani 1 1 d D . . . .
H3S H 1.120886 0.516822 0.48454 0.475 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 1.641(5) . ?
Re1 C5 2.089(6) . ?
Re1 C2 2.106(7) . ?
Re1 C4 2.116(7) . ?
Re1 C3 2.119(6) . ?
P1 C119 1.795(5) . ?
P1 C113 1.794(5) . ?
P1 C017 1.803(5) . ?
P1 C101 1.805(5) . ?
P2 C201 1.789(5) . ?
P2 C207 1.793(6) . ?
P2 C213 1.794(5) . ?
P2 C219 1.797(6) . ?
N6 C10 1.332(6) . ?
N6 C6 1.342(6) . ?
C3 N3 1.142(6) . ?
C7 C6 1.367(6) . ?
C7 C8 1.397(7) . ?
C7 H7 0.93 . ?
C119 C124 1.388(6) . ?
C119 C120 1.414(7) . ?
C8 C9 1.379(7) . ?
C8 C11 1.436(6) . ?
C2 N2 1.163(7) . ?
C6 H6 0.93 . ?
N4 C4 1.142(7) . ?
C11 C11 1.189(9) 2_767 ?
C017 C108 1.386(7) . ?
C017 C112 1.396(7) . ?
C10 C9 1.383(7) . ?
C10 H10 0.93 . ?
C113 C114 1.388(7) . ?
C113 C118 1.404(7) . ?
C213 C214 1.390(8) . ?
C213 C218 1.401(7) . ?
C109 C110 1.371(8) . ?
C109 C108 1.384(7) . ?
C109 H109 0.93 . ?
C108 H108 0.93 . ?
C9 H9 0.93 . ?
C5 N5 1.162(7) . ?
C101 C106 1.383(6) . ?
C101 C102 1.388(7) . ?
C114 C115 1.375(8) . ?
C114 H114 0.93 . ?
C207 C208 1.380(8) . ?
C207 C212 1.382(7) . ?
C106 C105 1.381(7) . ?
C106 H106 0.93 . ?
C118 C117 1.383(7) . ?
C118 H118 0.93 . ?
C122 C121 1.374(8) . ?
C122 C123 1.389(8) . ?
C122 H122 0.93 . ?
C124 C123 1.365(7) . ?
C124 H124 0.93 . ?
C214 C215 1.383(8) . ?
C214 H214 0.93 . ?
C112 C111 1.391(8) . ?
C112 H112 0.93 . ?
C103 C102 1.375(7) . ?
C103 C104 1.378(8) . ?
C103 H103 0.93 . ?
C120 C121 1.368(7) . ?
C120 H120 0.93 . ?
C102 H102 0.93 . ?
C215 C216 1.380(8) . ?
C215 H215 0.93 . ?
C105 C104 1.366(8) . ?
C105 H105 0.93 . ?
C123 H123 0.93 . ?
C208 C209 1.385(9) . ?
C208 H208 0.93 . ?
C212 C211 1.374(9) . ?
C212 H212 0.93 . ?
C104 H104 0.93 . ?
C117 C116 1.374(8) . ?
C117 H117 0.93 . ?
C219 C224 1.383(8) . ?
C219 C220 1.393(8) . ?
C115 C116 1.384(8) . ?
C115 H115 0.93 . ?
C218 C217 1.376(8) . ?
C218 H218 0.93 . ?
C206 C201 1.393(8) . ?
C206 C205 1.401(8) . ?
C206 H206 0.93 . ?
C201 C202 1.367(8) . ?
C121 H121 0.93 . ?
O2S C2S 1.455(10) . ?
O2S H2S 0.82 . ?
C116 H116 0.93 . ?
C110 C111 1.366(9) . ?
C110 H110 0.93 . ?
C111 H111 0.93 . ?
C217 C216 1.366(9) . ?
C217 H217 0.93 . ?
C205 C204 1.341(10) . ?
C205 H205 0.93 . ?
C216 H216 0.93 . ?
C211 C210 1.349(9) . ?
C211 H211 0.93 . ?
C209 C210 1.365(9) . ?
C209 H209 0.93 . ?
C202 C203 1.386(9) . ?
C202 H202 0.93 . ?
C210 H210 0.93 . ?
C224 C223 1.402(9) . ?
C224 H224 0.93 . ?
O1S C1S 1.361(9) . ?
O1S H1S 0.82 . ?
C223 C222 1.355(10) . ?
C223 H223 0.93 . ?
C204 C203 1.357(10) . ?
C204 H204 0.93 . ?
C203 H203 0.93 . ?
C222 C221 1.359(11) . ?
C222 H222 0.93 . ?
C220 C221 1.388(9) . ?
C220 H220 0.93 . ?
C221 H221 0.93 . ?
C2S H2S1 0.96 . ?
C2S H2S2 0.96 . ?
C2S H2S3 0.96 . ?
C1S H1S1 0.96 . ?
C1S H1S2 0.96 . ?
C1S H1S3 0.96 . ?
C3S O3S 1.257(12) . ?
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 Re1 C5 99.3(2) . . ?
N1 Re1 C2 99.8(3) . . ?
C5 Re1 C2 90.2(2) . . ?
N1 Re1 C4 99.3(3) . . ?
C5 Re1 C4 87.0(2) . . ?
C2 Re1 C4 160.9(2) . . ?
N1 Re1 C3 100.8(2) . . ?
C5 Re1 C3 159.94(19) . . ?
C2 Re1 C3 85.9(2) . . ?
C4 Re1 C3 90.3(2) . . ?
C119 P1 C113 110.9(2) . . ?
C119 P1 C017 108.5(2) . . ?
C113 P1 C017 110.0(2) . . ?
C119 P1 C101 107.2(2) . . ?
C113 P1 C101 110.4(2) . . ?
C017 P1 C101 109.7(2) . . ?
C201 P2 C207 110.3(3) . . ?
C201 P2 C213 109.8(3) . . ?
C207 P2 C213 108.0(3) . . ?
C201 P2 C219 108.7(3) . . ?
C207 P2 C219 109.0(3) . . ?
C213 P2 C219 111.1(3) . . ?
C10 N6 C6 116.8(4) . . ?
N3 C3 Re1 176.8(5) . . ?
C6 C7 C8 120.1(4) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C124 C119 C120 118.8(5) . . ?
C124 C119 P1 123.1(4) . . ?
C120 C119 P1 117.8(4) . . ?
C9 C8 C7 116.4(4) . . ?
C9 C8 C11 122.5(5) . . ?
C7 C8 C11 121.1(4) . . ?
N2 C2 Re1 176.8(5) . . ?
N6 C6 C7 123.3(5) . . ?
N6 C6 H6 118.4 . . ?
C7 C6 H6 118.4 . . ?
C11 C11 C8 178.2(7) 2_767 . ?
C108 C017 C112 120.0(5) . . ?
C108 C017 P1 120.7(4) . . ?
C112 C017 P1 119.1(4) . . ?
N6 C10 C9 123.3(5) . . ?
N6 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
C114 C113 C118 118.2(5) . . ?
C114 C113 P1 122.3(4) . . ?
C118 C113 P1 119.5(4) . . ?
C214 C213 C218 118.3(5) . . ?
C214 C213 P2 121.7(4) . . ?
C218 C213 P2 119.9(4) . . ?
C110 C109 C108 121.1(6) . . ?
C110 C109 H109 119.5 . . ?
C108 C109 H109 119.5 . . ?
C109 C108 C017 119.4(5) . . ?
C109 C108 H108 120.3 . . ?
C017 C108 H108 120.3 . . ?
C8 C9 C10 120.0(5) . . ?
C8 C9 H9 120 . . ?
C10 C9 H9 120 . . ?
N5 C5 Re1 178.5(5) . . ?
C106 C101 C102 119.0(5) . . ?
C106 C101 P1 122.3(4) . . ?
C102 C101 P1 118.7(4) . . ?
C115 C114 C113 120.6(5) . . ?
C115 C114 H114 119.7 . . ?
C113 C114 H114 119.7 . . ?
N4 C4 Re1 179.4(6) . . ?
C208 C207 C212 118.9(6) . . ?
C208 C207 P2 120.8(4) . . ?
C212 C207 P2 120.3(5) . . ?
C105 C106 C101 119.8(5) . . ?
C105 C106 H106 120.1 . . ?
C101 C106 H106 120.1 . . ?
C117 C118 C113 120.3(5) . . ?
C117 C118 H118 119.9 . . ?
C113 C118 H118 119.9 . . ?
C121 C122 C123 120.1(6) . . ?
C121 C122 H122 119.9 . . ?
C123 C122 H122 119.9 . . ?
C123 C124 C119 120.6(5) . . ?
C123 C124 H124 119.7 . . ?
C119 C124 H124 119.7 . . ?
C215 C214 C213 121.2(5) . . ?
C215 C214 H214 119.4 . . ?
C213 C214 H214 119.4 . . ?
C111 C112 C017 118.6(5) . . ?
C111 C112 H112 120.7 . . ?
C017 C112 H112 120.7 . . ?
C102 C103 C104 120.1(5) . . ?
C102 C103 H103 119.9 . . ?
C104 C103 H103 119.9 . . ?
C121 C120 C119 119.9(5) . . ?
C121 C120 H120 120 . . ?
C119 C120 H120 120 . . ?
C103 C102 C101 120.5(5) . . ?
C103 C102 H102 119.8 . . ?
C101 C102 H102 119.8 . . ?
C216 C215 C214 119.2(6) . . ?
C216 C215 H215 120.4 . . ?
C214 C215 H215 120.4 . . ?
C104 C105 C106 120.9(5) . . ?
C104 C105 H105 119.5 . . ?
C106 C105 H105 119.5 . . ?
C124 C123 C122 120.2(5) . . ?
C124 C123 H123 119.9 . . ?
C122 C123 H123 119.9 . . ?
C207 C208 C209 119.9(6) . . ?
C207 C208 H208 120.1 . . ?
C209 C208 H208 120.1 . . ?
C211 C212 C207 120.8(6) . . ?
C211 C212 H212 119.6 . . ?
C207 C212 H212 119.6 . . ?
C105 C104 C103 119.6(5) . . ?
C105 C104 H104 120.2 . . ?
C103 C104 H104 120.2 . . ?
C116 C117 C118 120.9(6) . . ?
C116 C117 H117 119.6 . . ?
C118 C117 H117 119.6 . . ?
C224 C219 C220 119.0(6) . . ?
C224 C219 P2 119.8(5) . . ?
C220 C219 P2 121.0(5) . . ?
C114 C115 C116 121.1(6) . . ?
C114 C115 H115 119.5 . . ?
C116 C115 H115 119.5 . . ?
C217 C218 C213 119.8(6) . . ?
C217 C218 H218 120.1 . . ?
C213 C218 H218 120.1 . . ?
C201 C206 C205 119.4(6) . . ?
C201 C206 H206 120.3 . . ?
C205 C206 H206 120.3 . . ?
C202 C201 C206 119.2(5) . . ?
C202 C201 P2 120.5(5) . . ?
C206 C201 P2 120.3(4) . . ?
C120 C121 C122 120.4(5) . . ?
C120 C121 H121 119.8 . . ?
C122 C121 H121 119.8 . . ?
C2S O2S H2S 109.5 . . ?
C117 C116 C115 118.9(6) . . ?
C117 C116 H116 120.6 . . ?
C115 C116 H116 120.6 . . ?
C111 C110 C109 119.4(5) . . ?
C111 C110 H110 120.3 . . ?
C109 C110 H110 120.3 . . ?
C110 C111 C112 121.4(6) . . ?
C110 C111 H111 119.3 . . ?
C112 C111 H111 119.3 . . ?
C216 C217 C218 121.1(6) . . ?
C216 C217 H217 119.4 . . ?
C218 C217 H217 119.4 . . ?
C204 C205 C206 119.4(7) . . ?
C204 C205 H205 120.3 . . ?
C206 C205 H205 120.3 . . ?
C217 C216 C215 120.3(6) . . ?
C217 C216 H216 119.9 . . ?
C215 C216 H216 119.9 . . ?
C210 C211 C212 119.5(7) . . ?
C210 C211 H211 120.3 . . ?
C212 C211 H211 120.3 . . ?
C210 C209 C208 119.5(7) . . ?
C210 C209 H209 120.3 . . ?
C208 C209 H209 120.3 . . ?
C201 C202 C203 120.6(6) . . ?
C201 C202 H202 119.7 . . ?
C203 C202 H202 119.7 . . ?
C211 C210 C209 121.4(7) . . ?
C211 C210 H210 119.3 . . ?
C209 C210 H210 119.3 . . ?
C219 C224 C223 120.4(7) . . ?
C219 C224 H224 119.8 . . ?
C223 C224 H224 119.8 . . ?
C1S O1S H1S 109.5 . . ?
C222 C223 C224 119.4(7) . . ?
C222 C223 H223 120.3 . . ?
C224 C223 H223 120.3 . . ?
C205 C204 C203 122.1(7) . . ?
C205 C204 H204 118.9 . . ?
C203 C204 H204 118.9 . . ?
C204 C203 C202 119.2(7) . . ?
C204 C203 H203 120.4 . . ?
C202 C203 H203 120.4 . . ?
C223 C222 C221 120.9(7) . . ?
C223 C222 H222 119.6 . . ?
C221 C222 H222 119.6 . . ?
C221 C220 C219 119.2(7) . . ?
C221 C220 H220 120.4 . . ?
C219 C220 H220 120.4 . . ?
C222 C221 C220 121.0(7) . . ?
C222 C221 H221 119.5 . . ?
C220 C221 H221 119.5 . . ?
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 . . ?
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 . . ?
C3S O3S H3S 109.5 . . ?

####################################################################### 
# 
# 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-CN_280K
_database_code_depnum_ccdc_archive 'CCDC 2329435'
loop_
_audit_author_name
_audit_author_address
'Michal Liberka'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2024-09-13 deposited with the CCDC.	2024-10-09 downloaded from the CCDC.
;

_audit_creation_date             2022-08-16T10:11:49-00:00
_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         '4(C24 H20 P), C8 H2 N10 O Re2, 7(H2 O)'
_chemical_formula_sum            'C104 H96 N10 O8 P4 Re2'
_chemical_formula_weight         2110.21

#----------------------------------------------------------------------------#
#                   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                   14.1590(4)
_cell_length_b                   14.2832(4)
_cell_length_c                   25.4884(6)
_cell_angle_alpha                103.6220(10)
_cell_angle_beta                 103.6870(10)
_cell_angle_gamma                92.2990(10)
_cell_volume                     4842.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    280(2)
_cell_measurement_reflns_used    78090
_cell_measurement_theta_min      2.516
_cell_measurement_theta_max      25.027
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2128

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

_exptl_absorpt_coefficient_mu    2.625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6148
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'

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

_diffrn_ambient_temperature      280(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  0.0898
_diffrn_reflns_av_unetI/netI     0.0853
_diffrn_reflns_number            78090
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.516
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_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             17078
_reflns_number_gt                11512
_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   mixed

#----------------------------------------------------------------------------#
#                   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)+(0.0398P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         17078
_refine_ls_number_parameters     1206
_refine_ls_number_restraints     41
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_ref         0.0981
_refine_ls_wR_factor_gt          0.0868
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.69
_refine_diff_density_min         -0.973
_refine_diff_density_rms         0.113

# start Validation Reply Form 
_vrf_PLAT420_Re2-CN_280K         
;
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 water molecules and 
tetraphenylphosphonium cations.
;
# end Validation Reply Form

# start Validation Reply Form 
_vrf_PLAT910_Re2-CN_280K         
;
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'
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'
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'
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 0.46650(2) 0.33712(2) 0.67895(2) 0.03228(8) Uani 1 1 d . . . A 1
Re2 Re 0.53460(2) 0.71677(2) 0.81127(2) 0.02946(8) Uani 1 1 d . . . A 1
P3 P 0.08472(12) 0.11346(12) 0.37425(7) 0.0322(4) Uani 1 1 d . . . B 1
P2 P 0.08170(12) 0.11362(12) 0.87931(7) 0.0338(4) Uani 1 1 d . . . C 1
P4 P 0.28338(12) 0.62068(12) 0.48513(6) 0.0319(4) Uani 1 1 d . . . D 1
P1 P 0.72563(12) 0.37646(12) 1.01637(7) 0.0353(4) Uani 1 1 d . . . E 1
N2 N 0.5051(4) 0.5588(4) 0.7531(2) 0.0432(15) Uani 1 1 d . . . A 1
C2 C 0.4948(4) 0.4798(5) 0.7281(3) 0.0348(15) Uani 1 1 d . . . A 1
C3 C 0.6183(5) 0.3264(4) 0.6915(3) 0.0406(17) Uani 1 1 d . . . A 1
N10 N 0.3031(4) 0.6755(4) 0.8029(2) 0.0545(17) Uani 1 1 d . . . A 1
C8 C 0.6739(5) 0.6920(5) 0.7998(3) 0.0420(17) Uani 1 1 d . . . A 1
N5 N 0.2517(4) 0.3401(4) 0.7028(3) 0.0577(17) Uani 1 1 d . . . A 1
C10 C 0.3837(5) 0.6918(4) 0.8055(3) 0.0373(16) Uani 1 1 d . . . A 1
C5 C 0.3262(5) 0.3398(4) 0.6934(3) 0.0378(16) Uani 1 1 d . . . A 1
N8 N 0.7485(4) 0.6731(4) 0.7920(3) 0.0605(18) Uani 1 1 d . . . A 1
N3 N 0.6999(4) 0.3226(4) 0.6986(3) 0.0619(18) Uani 1 1 d . . . A 1
N7 N 0.5601(4) 0.8270(4) 0.8531(2) 0.0506(15) Uani 1 1 d . . . A 1
C4 C 0.4392(5) 0.1863(5) 0.6489(3) 0.0484(19) Uani 1 1 d . . . A 1
N4 N 0.4203(5) 0.1048(5) 0.6320(3) 0.078(2) Uani 1 1 d . . . A 1
N9 N 0.5624(5) 0.5944(5) 0.9049(3) 0.083(2) Uani 1 1 d . . . A 1
C9 C 0.5552(4) 0.6367(5) 0.8720(3) 0.0403(17) Uani 1 1 d . . . A 1
N1 N 0.4440(4) 0.3624(4) 0.6177(2) 0.0459(15) Uani 1 1 d . . . A 1
C424 C 0.3228(5) 0.5872(5) 0.5909(3) 0.0481(18) Uani 1 1 d . . . D 1
H424 H 0.387309 0.58456 0.588726 0.058 Uiso 1 1 calc R U . D 1
C11 C 0.4987(5) 0.7580(5) 0.7360(3) 0.053(2) Uani 1 1 d . . . A 1
C423 C 0.2979(6) 0.5766(5) 0.6382(3) 0.059(2) Uani 1 1 d . . . D 1
H423 H 0.346335 0.569963 0.66848 0.07 Uiso 1 1 calc R U . D 1
C414 C 0.3363(5) 0.5074(5) 0.3957(3) 0.052(2) Uani 1 1 d . . . D 1
H414 H 0.322 0.558428 0.379177 0.063 Uiso 1 1 calc R U . D 1
C422 C 0.2035(6) 0.5759(5) 0.6412(3) 0.060(2) Uani 1 1 d . . . D 1
H422 H 0.187115 0.566134 0.672918 0.072 Uiso 1 1 calc R U . D 1
C419 C 0.2517(4) 0.6018(4) 0.5459(2) 0.0359(16) Uani 1 1 d . . . D 1
C122 C 0.8008(7) 0.4230(6) 0.8600(3) 0.067(2) Uani 1 1 d . U . E 1
H122 H 0.815583 0.430448 0.827441 0.081 Uiso 1 1 calc R U . E 1
C207 C 0.0420(5) 0.1896(4) 0.8335(2) 0.0339(15) Uani 1 1 d . . . C 1
C114 C 0.6760(5) 0.4903(5) 1.1077(3) 0.0483(19) Uani 1 1 d . . . E 1
H114 H 0.69373 0.440936 1.125076 0.058 Uiso 1 1 calc R U . E 1
C123 C 0.7084(7) 0.4284(5) 0.8646(3) 0.066(2) Uani 1 1 d . . . E 1
H123 H 0.660867 0.442116 0.836118 0.079 Uiso 1 1 calc R U . E 1
C307 C -0.0092(5) 0.0274(5) 0.3762(3) 0.0377(16) Uani 1 1 d . . . B 1
N11 N 0.4788(6) 0.7872(5) 0.6973(3) 0.087(2) Uani 1 1 d . . . A 1
C115 C 0.6420(6) 0.5702(6) 1.1355(3) 0.061(2) Uani 1 1 d . . . E 1
H115 H 0.636616 0.574148 1.17157 0.073 Uiso 1 1 calc R U . E 1
C402 C 0.4022(6) 0.7809(5) 0.5589(3) 0.061(2) Uani 1 1 d . . . D 1
H402 H 0.375227 0.766168 0.586216 0.073 Uiso 1 1 calc R U . D 1
C401 C 0.3732(4) 0.7234(4) 0.5046(3) 0.0351(15) Uani 1 1 d . . . D 1
C103 C 0.5192(5) 0.1761(6) 1.0199(3) 0.064(2) Uani 1 1 d . . . E 1
H103 H 0.485973 0.164928 1.045591 0.077 Uiso 1 1 calc R U . E 1
C415 C 0.3676(6) 0.4250(6) 0.3674(3) 0.061(2) Uani 1 1 d . . . D 1
H415 H 0.373874 0.420152 0.331375 0.073 Uiso 1 1 calc R U . D 1
C213 C -0.0222(5) 0.0360(5) 0.8788(3) 0.0398(16) Uani 1 1 d . . . C 1
C405 C 0.4808(5) 0.8279(5) 0.4791(3) 0.055(2) Uani 1 1 d . . . D 1
H405 H 0.50661 0.844281 0.45178 0.066 Uiso 1 1 calc R U . D 1
C418 C 0.3485(5) 0.4371(5) 0.4732(3) 0.0494(19) Uani 1 1 d . . . D 1
H418 H 0.342335 0.441021 0.509118 0.059 Uiso 1 1 calc R U . D 1
C320 C -0.0597(5) 0.1674(5) 0.2961(3) 0.0461(18) Uani 1 1 d . . . B 1
H320 H -0.099221 0.114653 0.29719 0.055 Uiso 1 1 calc R U . B 1
C413 C 0.3266(4) 0.5130(4) 0.4492(3) 0.0362(16) Uani 1 1 d . . . D 1
C222 C 0.1993(6) 0.3107(6) 1.0543(3) 0.062(2) Uani 1 1 d . . . C 1
H222 H 0.222568 0.350918 1.090082 0.074 Uiso 1 1 calc R U . C 1
C113 C 0.6842(4) 0.4822(4) 1.0538(3) 0.0352(16) Uani 1 1 d . . . E 1
C407 C 0.1767(4) 0.6454(5) 0.4392(2) 0.0320(15) Uani 1 1 d . . . D 1
C119 C 0.7558(5) 0.3948(4) 0.9549(2) 0.0381(16) Uani 1 1 d . . . E 1
C118 C 0.6578(5) 0.5579(5) 1.0285(3) 0.0489(19) Uani 1 1 d . . . E 1
H118 H 0.663153 0.554235 0.992418 0.059 Uiso 1 1 calc R U . E 1
C406 C 0.4138(5) 0.7469(5) 0.4649(3) 0.0480(18) Uani 1 1 d . . . D 1
H406 H 0.396349 0.708411 0.428493 0.058 Uiso 1 1 calc R U . D 1
C102 C 0.5857(5) 0.2565(5) 1.0334(3) 0.0501(19) Uani 1 1 d . . . E 1
H102 H 0.596838 0.299412 1.068407 0.06 Uiso 1 1 calc R U . E 1
C416 C 0.3896(5) 0.3503(5) 0.3916(3) 0.057(2) Uani 1 1 d . . . D 1
H416 H 0.411601 0.295391 0.372327 0.069 Uiso 1 1 calc R U . D 1
C304 C 0.1955(6) 0.3136(5) 0.5478(3) 0.055(2) Uani 1 1 d . . . B 1
H304 H 0.216948 0.354305 0.583511 0.066 Uiso 1 1 calc R U . B 1
C319 C 0.0358(4) 0.1862(4) 0.3285(2) 0.0335(15) Uani 1 1 d . . . B 1
C301 C 0.1316(4) 0.1928(4) 0.4421(2) 0.0338(15) Uani 1 1 d . . . B 1
C410 C 0.0022(5) 0.6832(6) 0.3741(3) 0.056(2) Uani 1 1 d . . . D 1
H410 H -0.056538 0.6955 0.352642 0.067 Uiso 1 1 calc R U . D 1
C107 C 0.8331(4) 0.3491(5) 1.0611(2) 0.0335(15) Uani 1 1 d . . . E 1
C120 C 0.8514(5) 0.3916(5) 0.9494(3) 0.052(2) Uani 1 1 d . . . E 1
H120 H 0.900192 0.379269 0.977776 0.062 Uiso 1 1 calc R U . E 1
C411 C 0.0304(5) 0.5919(6) 0.3651(3) 0.054(2) Uani 1 1 d . . . D 1
H411 H -0.008539 0.542524 0.336754 0.064 Uiso 1 1 calc R U . D 1
C121 C 0.8737(6) 0.4067(6) 0.9019(3) 0.068(2) Uani 1 1 d . . . E 1
H121 H 0.937616 0.405765 0.898377 0.082 Uiso 1 1 calc R U . E 1
C212 C -0.0531(5) 0.1759(5) 0.7991(3) 0.0462(18) Uani 1 1 d . . . C 1
H212 H -0.096039 0.124229 0.798279 0.055 Uiso 1 1 calc R U . C 1
C412 C 0.1166(5) 0.5720(5) 0.3980(3) 0.0520(19) Uani 1 1 d . . . D 1
H412 H 0.133971 0.508948 0.39219 0.062 Uiso 1 1 calc R U . D 1
C101 C 0.6361(4) 0.2746(5) 0.9960(3) 0.0392(17) Uani 1 1 d . . . E 1
C306 C 0.2140(5) 0.1769(5) 0.4789(3) 0.0425(17) Uani 1 1 d . . . B 1
H306 H 0.248392 0.124724 0.468097 0.051 Uiso 1 1 calc R U . B 1
C220 C 0.0875(5) 0.2739(5) 0.9643(3) 0.0471(18) Uani 1 1 d . . . C 1
H220 H 0.03514 0.290632 0.93975 0.057 Uiso 1 1 calc R U . C 1
C302 C 0.0820(5) 0.2714(5) 0.4596(3) 0.0515(19) Uani 1 1 d . . . B 1
H302 H 0.02657 0.283492 0.43517 0.062 Uiso 1 1 calc R U . B 1
C312 C -0.0418(5) -0.0521(5) 0.3314(3) 0.0454(18) Uani 1 1 d . . . B 1
H312 H -0.013146 -0.061984 0.301569 0.055 Uiso 1 1 calc R U . B 1
C124 C 0.6837(5) 0.4138(5) 0.9117(3) 0.055(2) Uani 1 1 d . . . E 1
H124 H 0.619595 0.416534 0.914573 0.065 Uiso 1 1 calc R U . E 1
C219 C 0.1302(4) 0.1907(4) 0.9472(2) 0.0327(15) Uani 1 1 d . . . C 1
C417 C 0.3792(5) 0.3564(5) 0.4445(3) 0.061(2) Uani 1 1 d . . . D 1
H417 H 0.393309 0.305087 0.460733 0.073 Uiso 1 1 calc R U . D 1
C420 C 0.1565(5) 0.6025(5) 0.5502(3) 0.0482(19) Uani 1 1 d . . . D 1
H420 H 0.10793 0.611805 0.520701 0.058 Uiso 1 1 calc R U . D 1
C224 C 0.2086(5) 0.1696(5) 0.9843(3) 0.056(2) Uani 1 1 d . . . C 1
H224 H 0.239583 0.114863 0.973441 0.067 Uiso 1 1 calc R U . C 1
C201 C 0.1730(5) 0.0406(5) 0.8605(3) 0.0448(18) Uani 1 1 d . . . C 1
C305 C 0.2460(5) 0.2380(6) 0.5318(3) 0.062(2) Uani 1 1 d . . . B 1
H305 H 0.302032 0.22718 0.556363 0.074 Uiso 1 1 calc R U . B 1
C409 C 0.0612(5) 0.7576(6) 0.4153(3) 0.060(2) Uani 1 1 d . . . D 1
H409 H 0.042626 0.820128 0.420996 0.072 Uiso 1 1 calc R U . D 1
C111 C 0.9781(5) 0.3998(6) 1.1357(3) 0.057(2) Uani 1 1 d . . . E 1
H111 H 1.016756 0.448363 1.164736 0.068 Uiso 1 1 calc R U . E 1
C110 C 1.0059(5) 0.3097(6) 1.1254(3) 0.059(2) Uani 1 1 d . . . E 1
H110 H 1.064201 0.296379 1.146918 0.071 Uiso 1 1 calc R U . E 1
C215 C -0.1378(6) -0.1022(5) 0.8311(3) 0.060(2) Uani 1 1 d . . . C 1
H215 H -0.159915 -0.156674 0.801502 0.073 Uiso 1 1 calc R U . C 1
C309 C -0.1255(7) -0.0254(7) 0.4197(4) 0.088(3) Uani 1 1 d . . . B 1
H309 H -0.153727 -0.01685 0.449696 0.106 Uiso 1 1 calc R U . B 1
C408 C 0.1483(5) 0.7389(5) 0.4482(3) 0.0462(18) Uani 1 1 d . . . D 1
H408 H 0.187527 0.788738 0.476107 0.055 Uiso 1 1 calc R U . D 1
C202 C 0.1907(6) -0.0396(6) 0.8819(3) 0.069(2) Uani 1 1 d . . . C 1
H202 H 0.151266 -0.056083 0.903419 0.082 Uiso 1 1 calc R U . C 1
C108 C 0.8610(5) 0.2569(5) 1.0508(3) 0.0488(19) Uani 1 1 d . . . E 1
H108 H 0.821717 0.207998 1.02222 0.059 Uiso 1 1 calc R U . E 1
C314 C 0.2062(5) -0.0334(5) 0.3722(3) 0.057(2) Uani 1 1 d . . . B 1
H314 H 0.172759 -0.054308 0.395336 0.069 Uiso 1 1 calc R U . B 1
C204 C 0.3233(7) -0.0670(8) 0.8423(5) 0.108(5) Uani 1 1 d . . . C 1
H204 H 0.375826 -0.101891 0.837001 0.13 Uiso 1 1 calc R U . C 1
C313 C 0.1793(4) 0.0474(5) 0.3528(3) 0.0376(16) Uani 1 1 d . . . B 1
C421 C 0.1321(6) 0.5895(5) 0.5975(3) 0.060(2) Uani 1 1 d . . . D 1
H421 H 0.067477 0.590016 0.599736 0.072 Uiso 1 1 calc R U . D 1
C404 C 0.5095(5) 0.8836(5) 0.5323(3) 0.062(2) Uani 1 1 d . . . D 1
H404 H 0.554799 0.937516 0.541439 0.074 Uiso 1 1 calc R U . D 1
C221 C 0.1218(6) 0.3320(5) 1.0175(3) 0.059(2) Uani 1 1 d . . . C 1
H221 H 0.091523 0.387245 1.028486 0.071 Uiso 1 1 calc R U . C 1
C104 C 0.5024(7) 0.1130(7) 0.9686(4) 0.096(3) Uani 1 1 d . . . E 1
H104 H 0.459039 0.057642 0.959698 0.116 Uiso 1 1 calc R U . E 1
C116 C 0.6153(5) 0.6453(6) 1.1113(3) 0.064(2) Uani 1 1 d . . . E 1
H116 H 0.59231 0.699357 1.130734 0.076 Uiso 1 1 calc R U . E 1
C311 C -0.1167(5) -0.1165(5) 0.3310(3) 0.058(2) Uani 1 1 d . . . B 1
H311 H -0.139056 -0.169662 0.300613 0.07 Uiso 1 1 calc R U . B 1
C315 C 0.2813(6) -0.0830(6) 0.3577(4) 0.075(3) Uani 1 1 d . . . B 1
H315 H 0.298313 -0.137204 0.370767 0.09 Uiso 1 1 calc R U . B 1
C310 C -0.1583(6) -0.1030(6) 0.3748(4) 0.078(3) Uani 1 1 d . . . B 1
H310 H -0.209274 -0.146705 0.374182 0.094 Uiso 1 1 calc R U . B 1
C216 C -0.1872(7) -0.0776(6) 0.8706(4) 0.090(3) Uani 1 1 d . . . C 1
H216 H -0.243782 -0.115539 0.868167 0.108 Uiso 1 1 calc R U . C 1
C109 C 0.9478(6) 0.2367(6) 1.0828(3) 0.065(2) Uani 1 1 d . . . E 1
H109 H 0.966795 0.174379 1.075731 0.078 Uiso 1 1 calc R U . E 1
C318 C 0.2298(5) 0.0766(6) 0.3186(3) 0.066(2) Uani 1 1 d . . . B 1
H318 H 0.211924 0.129345 0.304302 0.079 Uiso 1 1 calc R U . B 1
C106 C 0.6156(7) 0.2115(6) 0.9448(3) 0.091(3) Uani 1 1 d . . . E 1
H106 H 0.647591 0.223172 0.918723 0.11 Uiso 1 1 calc R U . E 1
C117 C 0.6234(5) 0.6386(5) 1.0581(3) 0.061(2) Uani 1 1 d . . . E 1
H117 H 0.605724 0.688742 1.041411 0.074 Uiso 1 1 calc R U . E 1
C112 C 0.8924(5) 0.4204(5) 1.1034(3) 0.0503(19) Uani 1 1 d . . . E 1
H112 H 0.874552 0.483225 1.110398 0.06 Uiso 1 1 calc R U . E 1
C321 C -0.0963(7) 0.2269(7) 0.2622(3) 0.074(3) Uani 1 1 d . . . B 1
H321 H -0.160431 0.213542 0.240559 0.089 Uiso 1 1 calc R U . B 1
C214 C -0.0549(5) -0.0462(5) 0.8350(3) 0.0477(18) Uani 1 1 d . . . C 1
H214 H -0.019955 -0.063079 0.808128 0.057 Uiso 1 1 calc R U . C 1
C223 C 0.2420(6) 0.2285(6) 1.0375(3) 0.071(2) Uani 1 1 d . . . C 1
H223 H 0.294372 0.212181 1.062266 0.085 Uiso 1 1 calc R U . C 1
C203 C 0.2644(8) -0.0951(7) 0.8723(4) 0.098(3) Uani 1 1 d . . . C 1
H203 H 0.273966 -0.150046 0.885817 0.118 Uiso 1 1 calc R U . C 1
C317 C 0.3078(6) 0.0275(8) 0.3050(4) 0.089(3) Uani 1 1 d . . . B 1
H317 H 0.343649 0.048913 0.283072 0.107 Uiso 1 1 calc R U . B 1
C403 C 0.4707(6) 0.8594(5) 0.5725(3) 0.070(2) Uani 1 1 d . . . D 1
H403 H 0.49096 0.896497 0.609161 0.084 Uiso 1 1 calc R U . D 1
C210 C -0.0187(8) 0.3136(6) 0.7674(3) 0.070(3) Uani 1 1 d . . . C 1
H210 H -0.038841 0.355934 0.745209 0.084 Uiso 1 1 calc R U . C 1
C211 C -0.0831(6) 0.2385(6) 0.7665(3) 0.064(2) Uani 1 1 d . . . C 1
H211 H -0.146494 0.230144 0.744006 0.077 Uiso 1 1 calc R U . C 1
C218 C -0.0717(6) 0.0600(6) 0.9189(4) 0.085(3) Uani 1 1 d . . . C 1
H218 H -0.049706 0.113872 0.948916 0.102 Uiso 1 1 calc R U . C 1
C303 C 0.1129(6) 0.3310(5) 0.5119(3) 0.063(2) Uani 1 1 d . . . B 1
H303 H 0.078555 0.382918 0.523206 0.075 Uiso 1 1 calc R U . B 1
C324 C 0.0925(6) 0.2661(5) 0.3261(3) 0.058(2) Uani 1 1 d . . . B 1
H324 H 0.156269 0.281204 0.348183 0.07 Uiso 1 1 calc R U . B 1
C316 C 0.3303(7) -0.0521(8) 0.3244(4) 0.087(3) Uani 1 1 d . . . B 1
H316 H 0.380685 -0.086094 0.314396 0.105 Uiso 1 1 calc R U . B 1
C205 C 0.3079(7) 0.0097(8) 0.8200(5) 0.114(4) Uani 1 1 d . . . C 1
H205 H 0.348165 0.025514 0.798672 0.137 Uiso 1 1 calc R U . C 1
C308 C -0.0499(5) 0.0410(5) 0.4206(3) 0.063(2) Uani 1 1 d . . . B 1
H308 H -0.027466 0.09402 0.451136 0.075 Uiso 1 1 calc R U . B 1
C209 C 0.0741(7) 0.3269(5) 0.8003(3) 0.066(2) Uani 1 1 d . . . C 1
H209 H 0.116767 0.377811 0.799895 0.08 Uiso 1 1 calc R U . C 1
C323 C 0.0543(8) 0.3230(6) 0.2910(4) 0.073(3) Uani 1 1 d . . . B 1
H323 H 0.093491 0.374836 0.288558 0.087 Uiso 1 1 calc R U . B 1
C217 C -0.1556(8) 0.0020(8) 0.9141(5) 0.130(5) Uani 1 1 d . . . C 1
H217 H -0.190929 0.017755 0.940853 0.156 Uiso 1 1 calc R U . C 1
C206 C 0.2306(6) 0.0662(6) 0.8290(4) 0.080(3) Uani 1 1 d . . . C 1
H206 H 0.219288 0.11921 0.813968 0.096 Uiso 1 1 calc R U . C 1
C322 C -0.0405(8) 0.3041(7) 0.2597(4) 0.078(3) Uani 1 1 d . . . B 1
H322 H -0.066368 0.343937 0.236974 0.094 Uiso 1 1 calc R U . B 1
C208 C 0.1060(5) 0.2661(5) 0.8343(3) 0.0510(19) Uani 1 1 d . . . C 1
H208 H 0.169177 0.276394 0.857274 0.061 Uiso 1 1 calc R U . C 1
C105 C 0.5489(8) 0.1308(7) 0.9301(4) 0.117(4) Uani 1 1 d . . . E 1
H105 H 0.535825 0.089205 0.894625 0.141 Uiso 1 1 calc R U . E 1
O1 O 0.5006(4) 0.2972(4) 0.76966(19) 0.0715(16) Uani 1 1 d D . . A 1
O1S O 0.3344(7) 0.1834(7) 0.7657(4) 0.134(3) Uani 0.85 1 d D . P F 2
O2S O 0.3856(8) -0.0060(8) 0.7040(4) 0.181(4) Uani 1 1 d D U . G 2
O3S O 0.3025(6) -0.0164(7) 0.5143(4) 0.123(3) Uani 0.85 1 d D . P H 2
O4S O 0.1608(4) 0.5050(3) 0.7575(2) 0.0557(13) Uani 1 1 d D . . I 2
O5S O 0.8359(4) 0.5020(3) 0.7440(2) 0.0604(14) Uani 1 1 d D . . J 2
O6S O 0.2821(9) -0.1758(10) 0.6738(6) 0.050(4) Uani 0.3 1 d D U P K 2
O7S O 0.6464(6) 0.1872(5) 0.8083(3) 0.125(3) Uani 1 1 d D . . L 2
O8S O 0.5549(6) 0.0056(5) 0.7960(3) 0.125(3) Uani 1 1 d D . . M 2
H6S2 H 0.270(2) -0.1315(12) 0.7029(7) 0.137 Uiso 0.3 1 d DR U P M 2
H6S1 H 0.3475(16) -0.1839(16) 0.6843(9) 0.137 Uiso 0.3 1 d DR U P M 2
H2 H 0.497(7) 0.357(3) 0.798(3) 0.15 Uiso 1 1 d D U . N 1
H1 H 0.516(7) 0.253(5) 0.794(3) 0.15 Uiso 1 1 d D U . O 1
H1S1 H 0.347(8) 0.120(4) 0.741(4) 0.15 Uiso 0.85 1 d D U P P 2
H1S2 H 0.390(6) 0.224(6) 0.760(5) 0.15 Uiso 0.85 1 d D U P Q 2
H2S2 H 0.393(7) 0.043(5) 0.682(4) 0.15 Uiso 1 1 d D U . R 2
H2S1 H 0.336(6) -0.068(4) 0.682(4) 0.15 Uiso 1 1 d D U . S 2
H3S1 H 0.336(6) 0.036(6) 0.549(3) 0.15 Uiso 0.85 1 d D U P T 2
H3S2 H 0.364(4) -0.042(7) 0.505(4) 0.15 Uiso 0.85 1 d D U P U 2
H4S2 H 0.204(6) 0.564(4) 0.780(3) 0.15 Uiso 1 1 d D U . V 2
H4S1 H 0.206(6) 0.459(5) 0.745(4) 0.15 Uiso 1 1 d D U . W 2
H5S2 H 0.805(6) 0.560(4) 0.759(4) 0.15 Uiso 1 1 d D U . X 2
H5S1 H 0.779(2) 0.453(3) 0.7220(11) 0.15 Uiso 1 1 d D U . Y 2
H7S1 H 0.625(4) 0.164(3) 0.7665(8) 0.15 Uiso 1 1 d DR U . Y 2
H7S2 H 0.698(3) 0.184(3) 0.8427(12) 0.15 Uiso 1 1 d DR U . Y 2
H8S2 H 0.521(7) 0.019(6) 0.759(2) 0.15 Uiso 1 1 d D U . Z 2
H8S1 H 0.585(6) -0.053(4) 0.781(3) 0.15 Uiso 1 1 d D U . A 2



#----------------------------------------------------------------------------#
#                   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 1.647(5) . ?
Re1 C2 2.092(7) . ?
Re1 C4 2.096(7) . ?
Re1 C5 2.103(7) . ?
Re1 C3 2.114(7) . ?
Re1 O1 2.453(5) . ?
Re2 N7 1.652(5) . ?
Re2 C8 2.093(7) . ?
Re2 C11 2.093(7) . ?
Re2 C9 2.107(7) . ?
Re2 C10 2.116(7) . ?
Re2 N2 2.349(5) . ?
P3 C319 1.779(6) . ?
P3 C313 1.786(6) . ?
P3 C301 1.785(6) . ?
P3 C307 1.791(6) . ?
P2 C219 1.777(6) . ?
P2 C201 1.776(7) . ?
P2 C207 1.787(6) . ?
P2 C213 1.802(6) . ?
P4 C407 1.783(6) . ?
P4 C419 1.785(6) . ?
P4 C401 1.796(6) . ?
P4 C413 1.805(6) . ?
P1 C101 1.782(6) . ?
P1 C113 1.787(6) . ?
P1 C107 1.790(6) . ?
P1 C119 1.792(6) . ?
N2 C2 1.143(7) . ?
C3 N3 1.133(7) . ?
N10 C10 1.139(7) . ?
C8 N8 1.151(8) . ?
N5 C5 1.136(7) . ?
C4 N4 1.139(8) . ?
N9 C9 1.131(7) . ?
C424 C423 1.371(9) . ?
C424 C419 1.398(8) . ?
C424 H424 0.93 . ?
C11 N11 1.139(8) . ?
C423 C422 1.358(10) . ?
C423 H423 0.93 . ?
C414 C415 1.376(9) . ?
C414 C413 1.387(8) . ?
C414 H414 0.93 . ?
C422 C421 1.374(9) . ?
C422 H422 0.93 . ?
C419 C420 1.378(8) . ?
C122 C123 1.346(10) . ?
C122 C121 1.369(10) . ?
C122 H122 0.93 . ?
C207 C208 1.385(8) . ?
C207 C212 1.400(8) . ?
C114 C115 1.363(9) . ?
C114 C113 1.384(8) . ?
C114 H114 0.93 . ?
C123 C124 1.383(9) . ?
C123 H123 0.93 . ?
C307 C308 1.367(9) . ?
C307 C312 1.379(8) . ?
C115 C116 1.381(10) . ?
C115 H115 0.93 . ?
C402 C403 1.375(9) . ?
C402 C401 1.386(8) . ?
C402 H402 0.93 . ?
C401 C406 1.374(8) . ?
C103 C104 1.364(10) . ?
C103 C102 1.377(9) . ?
C103 H103 0.93 . ?
C415 C416 1.364(9) . ?
C415 H415 0.93 . ?
C213 C218 1.360(9) . ?
C213 C214 1.390(8) . ?
C405 C404 1.356(9) . ?
C405 C406 1.386(9) . ?
C405 H405 0.93 . ?
C418 C417 1.358(9) . ?
C418 C413 1.377(8) . ?
C418 H418 0.93 . ?
C320 C321 1.381(9) . ?
C320 C319 1.386(8) . ?
C320 H320 0.93 . ?
C222 C221 1.362(10) . ?
C222 C223 1.367(10) . ?
C222 H222 0.93 . ?
C113 C118 1.404(8) . ?
C407 C412 1.384(8) . ?
C407 C408 1.392(8) . ?
C119 C120 1.394(9) . ?
C119 C124 1.399(8) . ?
C118 C117 1.394(9) . ?
C118 H118 0.93 . ?
C406 H406 0.93 . ?
C102 C101 1.383(8) . ?
C102 H102 0.93 . ?
C416 C417 1.373(9) . ?
C416 H416 0.93 . ?
C304 C305 1.356(9) . ?
C304 C303 1.374(9) . ?
C304 H304 0.93 . ?
C319 C324 1.391(8) . ?
C301 C306 1.378(8) . ?
C301 C302 1.388(8) . ?
C410 C411 1.361(9) . ?
C410 C409 1.384(9) . ?
C410 H410 0.93 . ?
C107 C108 1.373(8) . ?
C107 C112 1.376(8) . ?
C120 C121 1.384(9) . ?
C120 H120 0.93 . ?
C411 C412 1.388(9) . ?
C411 H411 0.93 . ?
C121 H121 0.93 . ?
C212 C211 1.373(9) . ?
C212 H212 0.93 . ?
C412 H412 0.93 . ?
C101 C106 1.357(9) . ?
C306 C305 1.381(9) . ?
C306 H306 0.93 . ?
C220 C221 1.373(9) . ?
C220 C219 1.381(8) . ?
C220 H220 0.93 . ?
C302 C303 1.361(9) . ?
C302 H302 0.93 . ?
C312 C311 1.371(9) . ?
C312 H312 0.93 . ?
C124 H124 0.93 . ?
C219 C224 1.372(8) . ?
C417 H417 0.93 . ?
C420 C421 1.380(9) . ?
C420 H420 0.93 . ?
C224 C223 1.376(9) . ?
C224 H224 0.93 . ?
C201 C206 1.364(10) . ?
C201 C202 1.388(9) . ?
C305 H305 0.93 . ?
C409 C408 1.392(9) . ?
C409 H409 0.93 . ?
C111 C110 1.345(10) . ?
C111 C112 1.381(9) . ?
C111 H111 0.93 . ?
C110 C109 1.385(10) . ?
C110 H110 0.93 . ?
C215 C216 1.347(10) . ?
C215 C214 1.363(9) . ?
C215 H215 0.93 . ?
C309 C310 1.364(11) . ?
C309 C308 1.394(10) . ?
C309 H309 0.93 . ?
C408 H408 0.93 . ?
C202 C203 1.368(11) . ?
C202 H202 0.93 . ?
C108 C109 1.387(9) . ?
C108 H108 0.93 . ?
C314 C315 1.375(10) . ?
C314 C313 1.393(9) . ?
C314 H314 0.93 . ?
C204 C205 1.352(14) . ?
C204 C203 1.365(13) . ?
C204 H204 0.93 . ?
C313 C318 1.373(9) . ?
C421 H421 0.93 . ?
C404 C403 1.373(10) . ?
C404 H404 0.93 . ?
C221 H221 0.93 . ?
C104 C105 1.367(11) . ?
C104 H104 0.93 . ?
C116 C117 1.368(10) . ?
C116 H116 0.93 . ?
C311 C310 1.361(10) . ?
C311 H311 0.93 . ?
C315 C316 1.353(12) . ?
C315 H315 0.93 . ?
C310 H310 0.93 . ?
C216 C217 1.360(11) . ?
C216 H216 0.93 . ?
C109 H109 0.93 . ?
C318 C317 1.400(10) . ?
C318 H318 0.93 . ?
C106 C105 1.379(10) . ?
C106 H106 0.93 . ?
C117 H117 0.93 . ?
C112 H112 0.93 . ?
C321 C322 1.352(11) . ?
C321 H321 0.93 . ?
C214 H214 0.93 . ?
C223 H223 0.93 . ?
C203 H203 0.93 . ?
C317 C316 1.364(12) . ?
C317 H317 0.93 . ?
C403 H403 0.93 . ?
C210 C209 1.360(11) . ?
C210 C211 1.371(11) . ?
C210 H210 0.93 . ?
C211 H211 0.93 . ?
C218 C217 1.384(11) . ?
C218 H218 0.93 . ?
C303 H303 0.93 . ?
C324 C323 1.379(10) . ?
C324 H324 0.93 . ?
C316 H316 0.93 . ?
C205 C206 1.416(11) . ?
C205 H205 0.93 . ?
C308 H308 0.93 . ?
C209 C208 1.383(10) . ?
C209 H209 0.93 . ?
C323 C322 1.370(11) . ?
C323 H323 0.93 . ?
C217 H217 0.93 . ?
C206 H206 0.93 . ?
C322 H322 0.93 . ?
C208 H208 0.93 . ?
C105 H105 0.93 . ?
O1 H2 0.99(2) . ?
O1 H1 0.99(2) . ?
O1S H1S1 1.02(2) . ?
O1S H1S2 1.03(2) . ?
O2S H2S2 1.01(2) . ?
O2S H2S1 1.05(2) . ?
O3S H3S1 1.01(2) . ?
O3S H3S2 1.02(2) . ?
O4S H4S2 0.99(2) . ?
O4S H4S1 0.98(2) . ?
O5S H5S2 0.99(2) . ?
O5S H5S1 1.007(19) . ?
O6S H6S2 0.910(14) . ?
O6S H6S1 0.922(18) . ?
O7S H7S1 1.005(19) . ?
O7S H7S2 1.006(19) . ?
O8S H8S2 1.01(2) . ?
O8S H8S1 0.99(2) . ?

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 C2 97.4(3) . . ?
N1 Re1 C4 96.8(3) . . ?
C2 Re1 C4 165.6(3) . . ?
N1 Re1 C5 100.4(3) . . ?
C2 Re1 C5 86.5(2) . . ?
C4 Re1 C5 88.7(2) . . ?
N1 Re1 C3 98.9(3) . . ?
C2 Re1 C3 90.0(2) . . ?
C4 Re1 C3 90.1(2) . . ?
C5 Re1 C3 160.7(2) . . ?
N1 Re1 O1 179.2(2) . . ?
C2 Re1 O1 83.3(2) . . ?
C4 Re1 O1 82.5(2) . . ?
C5 Re1 O1 80.0(2) . . ?
C3 Re1 O1 80.7(2) . . ?
N7 Re2 C8 99.2(3) . . ?
N7 Re2 C11 97.1(3) . . ?
C8 Re2 C11 89.5(3) . . ?
N7 Re2 C9 98.9(3) . . ?
C8 Re2 C9 90.4(2) . . ?
C11 Re2 C9 163.9(3) . . ?
N7 Re2 C10 100.8(3) . . ?
C8 Re2 C10 160.0(2) . . ?
C11 Re2 C10 89.1(3) . . ?
C9 Re2 C10 85.5(2) . . ?
N7 Re2 N2 177.6(2) . . ?
C8 Re2 N2 78.7(2) . . ?
C11 Re2 N2 84.0(2) . . ?
C9 Re2 N2 80.1(2) . . ?
C10 Re2 N2 81.3(2) . . ?
C319 P3 C313 112.2(3) . . ?
C319 P3 C301 107.2(3) . . ?
C313 P3 C301 110.1(3) . . ?
C319 P3 C307 110.2(3) . . ?
C313 P3 C307 107.6(3) . . ?
C301 P3 C307 109.6(3) . . ?
C219 P2 C201 108.9(3) . . ?
C219 P2 C207 107.2(3) . . ?
C201 P2 C207 113.2(3) . . ?
C219 P2 C213 110.1(3) . . ?
C201 P2 C213 108.9(3) . . ?
C207 P2 C213 108.7(3) . . ?
C407 P4 C419 108.6(3) . . ?
C407 P4 C401 108.6(3) . . ?
C419 P4 C401 109.5(3) . . ?
C407 P4 C413 108.1(3) . . ?
C419 P4 C413 110.3(3) . . ?
C401 P4 C413 111.6(3) . . ?
C101 P1 C113 111.8(3) . . ?
C101 P1 C107 108.5(3) . . ?
C113 P1 C107 108.2(3) . . ?
C101 P1 C119 108.1(3) . . ?
C113 P1 C119 111.7(3) . . ?
C107 P1 C119 108.4(3) . . ?
C2 N2 Re2 174.8(5) . . ?
N2 C2 Re1 175.9(6) . . ?
N3 C3 Re1 178.6(6) . . ?
N8 C8 Re2 176.2(6) . . ?
N10 C10 Re2 177.7(6) . . ?
N5 C5 Re1 177.6(6) . . ?
N4 C4 Re1 177.1(7) . . ?
N9 C9 Re2 177.2(6) . . ?
C423 C424 C419 120.5(7) . . ?
C423 C424 H424 119.8 . . ?
C419 C424 H424 119.8 . . ?
N11 C11 Re2 174.9(7) . . ?
C422 C423 C424 120.7(7) . . ?
C422 C423 H423 119.6 . . ?
C424 C423 H423 119.6 . . ?
C415 C414 C413 118.8(7) . . ?
C415 C414 H414 120.6 . . ?
C413 C414 H414 120.6 . . ?
C423 C422 C421 120.0(7) . . ?
C423 C422 H422 120 . . ?
C421 C422 H422 120 . . ?
C420 C419 C424 117.9(6) . . ?
C420 C419 P4 121.0(5) . . ?
C424 C419 P4 121.1(5) . . ?
C123 C122 C121 121.8(8) . . ?
C123 C122 H122 119.1 . . ?
C121 C122 H122 119.1 . . ?
C208 C207 C212 119.9(6) . . ?
C208 C207 P2 118.6(5) . . ?
C212 C207 P2 121.4(5) . . ?
C115 C114 C113 120.4(7) . . ?
C115 C114 H114 119.8 . . ?
C113 C114 H114 119.8 . . ?
C122 C123 C124 120.2(8) . . ?
C122 C123 H123 119.9 . . ?
C124 C123 H123 119.9 . . ?
C308 C307 C312 120.1(6) . . ?
C308 C307 P3 120.8(5) . . ?
C312 C307 P3 119.1(5) . . ?
C114 C115 C116 121.6(7) . . ?
C114 C115 H115 119.2 . . ?
C116 C115 H115 119.2 . . ?
C403 C402 C401 120.4(7) . . ?
C403 C402 H402 119.8 . . ?
C401 C402 H402 119.8 . . ?
C406 C401 C402 118.7(6) . . ?
C406 C401 P4 119.5(5) . . ?
C402 C401 P4 121.8(5) . . ?
C104 C103 C102 119.6(8) . . ?
C104 C103 H103 120.2 . . ?
C102 C103 H103 120.2 . . ?
C416 C415 C414 120.8(7) . . ?
C416 C415 H415 119.6 . . ?
C414 C415 H415 119.6 . . ?
C218 C213 C214 120.0(7) . . ?
C218 C213 P2 120.7(5) . . ?
C214 C213 P2 119.2(5) . . ?
C404 C405 C406 121.1(7) . . ?
C404 C405 H405 119.5 . . ?
C406 C405 H405 119.5 . . ?
C417 C418 C413 120.2(7) . . ?
C417 C418 H418 119.9 . . ?
C413 C418 H418 119.9 . . ?
C321 C320 C319 120.1(7) . . ?
C321 C320 H320 120 . . ?
C319 C320 H320 120 . . ?
C418 C413 C414 119.9(6) . . ?
C418 C413 P4 121.8(5) . . ?
C414 C413 P4 118.2(5) . . ?
C221 C222 C223 118.3(7) . . ?
C221 C222 H222 120.9 . . ?
C223 C222 H222 120.9 . . ?
C114 C113 C118 118.9(6) . . ?
C114 C113 P1 120.8(5) . . ?
C118 C113 P1 120.3(5) . . ?
C412 C407 C408 119.1(6) . . ?
C412 C407 P4 121.3(5) . . ?
C408 C407 P4 119.3(5) . . ?
C120 C119 C124 118.9(6) . . ?
C120 C119 P1 120.8(5) . . ?
C124 C119 P1 120.4(5) . . ?
C117 C118 C113 119.2(6) . . ?
C117 C118 H118 120.4 . . ?
C113 C118 H118 120.4 . . ?
C401 C406 C405 120.0(6) . . ?
C401 C406 H406 120 . . ?
C405 C406 H406 120 . . ?
C103 C102 C101 121.3(7) . . ?
C103 C102 H102 119.3 . . ?
C101 C102 H102 119.3 . . ?
C415 C416 C417 119.9(7) . . ?
C415 C416 H416 120 . . ?
C417 C416 H416 120 . . ?
C305 C304 C303 120.9(7) . . ?
C305 C304 H304 119.6 . . ?
C303 C304 H304 119.6 . . ?
C320 C319 C324 118.4(6) . . ?
C320 C319 P3 121.5(5) . . ?
C324 C319 P3 120.1(5) . . ?
C306 C301 C302 118.2(6) . . ?
C306 C301 P3 122.2(5) . . ?
C302 C301 P3 119.6(5) . . ?
C411 C410 C409 119.9(7) . . ?
C411 C410 H410 120 . . ?
C409 C410 H410 120 . . ?
C108 C107 C112 119.0(6) . . ?
C108 C107 P1 119.8(5) . . ?
C112 C107 P1 121.1(5) . . ?
C121 C120 C119 120.1(7) . . ?
C121 C120 H120 119.9 . . ?
C119 C120 H120 119.9 . . ?
C410 C411 C412 120.7(7) . . ?
C410 C411 H411 119.7 . . ?
C412 C411 H411 119.7 . . ?
C122 C121 C120 119.3(8) . . ?
C122 C121 H121 120.3 . . ?
C120 C121 H121 120.3 . . ?
C211 C212 C207 120.1(7) . . ?
C211 C212 H212 120 . . ?
C207 C212 H212 120 . . ?
C407 C412 C411 120.3(7) . . ?
C407 C412 H412 119.9 . . ?
C411 C412 H412 119.9 . . ?
C106 C101 C102 117.4(6) . . ?
C106 C101 P1 122.8(5) . . ?
C102 C101 P1 119.8(5) . . ?
C301 C306 C305 120.5(6) . . ?
C301 C306 H306 119.7 . . ?
C305 C306 H306 119.7 . . ?
C221 C220 C219 120.4(7) . . ?
C221 C220 H220 119.8 . . ?
C219 C220 H220 119.8 . . ?
C303 C302 C301 121.3(7) . . ?
C303 C302 H302 119.3 . . ?
C301 C302 H302 119.3 . . ?
C311 C312 C307 120.0(7) . . ?
C311 C312 H312 120 . . ?
C307 C312 H312 120 . . ?
C123 C124 C119 119.6(7) . . ?
C123 C124 H124 120.2 . . ?
C119 C124 H124 120.2 . . ?
C224 C219 C220 118.0(6) . . ?
C224 C219 P2 122.1(5) . . ?
C220 C219 P2 119.9(5) . . ?
C418 C417 C416 120.3(7) . . ?
C418 C417 H417 119.8 . . ?
C416 C417 H417 119.8 . . ?
C419 C420 C421 121.1(7) . . ?
C419 C420 H420 119.5 . . ?
C421 C420 H420 119.5 . . ?
C219 C224 C223 120.9(7) . . ?
C219 C224 H224 119.5 . . ?
C223 C224 H224 119.5 . . ?
C206 C201 C202 119.7(7) . . ?
C206 C201 P2 121.2(6) . . ?
C202 C201 P2 118.9(6) . . ?
C304 C305 C306 119.8(7) . . ?
C304 C305 H305 120.1 . . ?
C306 C305 H305 120.1 . . ?
C410 C409 C408 120.1(7) . . ?
C410 C409 H409 119.9 . . ?
C408 C409 H409 119.9 . . ?
C110 C111 C112 120.3(7) . . ?
C110 C111 H111 119.8 . . ?
C112 C111 H111 119.8 . . ?
C111 C110 C109 120.0(7) . . ?
C111 C110 H110 120 . . ?
C109 C110 H110 120 . . ?
C216 C215 C214 119.2(8) . . ?
C216 C215 H215 120.4 . . ?
C214 C215 H215 120.4 . . ?
C310 C309 C308 120.2(8) . . ?
C310 C309 H309 119.9 . . ?
C308 C309 H309 119.9 . . ?
C407 C408 C409 119.9(7) . . ?
C407 C408 H408 120 . . ?
C409 C408 H408 120 . . ?
C203 C202 C201 122.1(9) . . ?
C203 C202 H202 118.9 . . ?
C201 C202 H202 118.9 . . ?
C107 C108 C109 120.1(7) . . ?
C107 C108 H108 120 . . ?
C109 C108 H108 120 . . ?
C315 C314 C313 121.2(8) . . ?
C315 C314 H314 119.4 . . ?
C313 C314 H314 119.4 . . ?
C205 C204 C203 122.3(10) . . ?
C205 C204 H204 118.9 . . ?
C203 C204 H204 118.9 . . ?
C318 C313 C314 118.2(7) . . ?
C318 C313 P3 121.3(6) . . ?
C314 C313 P3 120.4(6) . . ?
C422 C421 C420 119.8(7) . . ?
C422 C421 H421 120.1 . . ?
C420 C421 H421 120.1 . . ?
C405 C404 C403 119.2(7) . . ?
C405 C404 H404 120.4 . . ?
C403 C404 H404 120.4 . . ?
C222 C221 C220 121.5(7) . . ?
C222 C221 H221 119.3 . . ?
C220 C221 H221 119.3 . . ?
C103 C104 C105 120.3(8) . . ?
C103 C104 H104 119.8 . . ?
C105 C104 H104 119.8 . . ?
C117 C116 C115 118.7(7) . . ?
C117 C116 H116 120.7 . . ?
C115 C116 H116 120.7 . . ?
C310 C311 C312 120.3(7) . . ?
C310 C311 H311 119.8 . . ?
C312 C311 H311 119.8 . . ?
C316 C315 C314 119.3(9) . . ?
C316 C315 H315 120.4 . . ?
C314 C315 H315 120.4 . . ?
C311 C310 C309 120.2(8) . . ?
C311 C310 H310 119.9 . . ?
C309 C310 H310 119.9 . . ?
C215 C216 C217 121.0(8) . . ?
C215 C216 H216 119.5 . . ?
C217 C216 H216 119.5 . . ?
C110 C109 C108 119.8(7) . . ?
C110 C109 H109 120.1 . . ?
C108 C109 H109 120.1 . . ?
C313 C318 C317 120.6(8) . . ?
C313 C318 H318 119.7 . . ?
C317 C318 H318 119.7 . . ?
C101 C106 C105 122.5(8) . . ?
C101 C106 H106 118.8 . . ?
C105 C106 H106 118.8 . . ?
C116 C117 C118 121.2(7) . . ?
C116 C117 H117 119.4 . . ?
C118 C117 H117 119.4 . . ?
C107 C112 C111 120.7(7) . . ?
C107 C112 H112 119.6 . . ?
C111 C112 H112 119.6 . . ?
C322 C321 C320 121.3(9) . . ?
C322 C321 H321 119.4 . . ?
C320 C321 H321 119.4 . . ?
C215 C214 C213 120.6(7) . . ?
C215 C214 H214 119.7 . . ?
C213 C214 H214 119.7 . . ?
C222 C223 C224 120.9(7) . . ?
C222 C223 H223 119.5 . . ?
C224 C223 H223 119.5 . . ?
C204 C203 C202 117.6(10) . . ?
C204 C203 H203 121.2 . . ?
C202 C203 H203 121.2 . . ?
C316 C317 C318 118.9(9) . . ?
C316 C317 H317 120.5 . . ?
C318 C317 H317 120.5 . . ?
C404 C403 C402 120.5(7) . . ?
C404 C403 H403 119.7 . . ?
C402 C403 H403 119.7 . . ?
C209 C210 C211 120.8(8) . . ?
C209 C210 H210 119.6 . . ?
C211 C210 H210 119.6 . . ?
C210 C211 C212 119.5(8) . . ?
C210 C211 H211 120.3 . . ?
C212 C211 H211 120.3 . . ?
C213 C218 C217 118.3(8) . . ?
C213 C218 H218 120.9 . . ?
C217 C218 H218 120.9 . . ?
C302 C303 C304 119.3(7) . . ?
C302 C303 H303 120.4 . . ?
C304 C303 H303 120.4 . . ?
C323 C324 C319 120.1(8) . . ?
C323 C324 H324 120 . . ?
C319 C324 H324 120 . . ?
C315 C316 C317 121.8(9) . . ?
C315 C316 H316 119.1 . . ?
C317 C316 H316 119.1 . . ?
C204 C205 C206 120.1(10) . . ?
C204 C205 H205 120 . . ?
C206 C205 H205 120 . . ?
C307 C308 C309 119.2(7) . . ?
C307 C308 H308 120.4 . . ?
C309 C308 H308 120.4 . . ?
C210 C209 C208 121.1(8) . . ?
C210 C209 H209 119.4 . . ?
C208 C209 H209 119.4 . . ?
C322 C323 C324 120.8(8) . . ?
C322 C323 H323 119.6 . . ?
C324 C323 H323 119.6 . . ?
C216 C217 C218 120.9(9) . . ?
C216 C217 H217 119.5 . . ?
C218 C217 H217 119.5 . . ?
C201 C206 C205 118.2(9) . . ?
C201 C206 H206 120.9 . . ?
C205 C206 H206 120.9 . . ?
C321 C322 C323 119.3(8) . . ?
C321 C322 H322 120.3 . . ?
C323 C322 H322 120.3 . . ?
C209 C208 C207 118.6(7) . . ?
C209 C208 H208 120.7 . . ?
C207 C208 H208 120.7 . . ?
C104 C105 C106 118.9(8) . . ?
C104 C105 H105 120.5 . . ?
C106 C105 H105 120.5 . . ?
Re1 O1 H2 107(5) . . ?
Re1 O1 H1 154(5) . . ?
H2 O1 H1 100(3) . . ?
H1S1 O1S H1S2 95(2) . . ?
H2S2 O2S H2S1 116(8) . . ?
H3S1 O3S H3S2 97(2) . . ?
H4S2 O4S H4S1 105(7) . . ?
H5S2 O5S H5S1 104(6) . . ?
H6S2 O6S H6S1 106.1 . . ?
H7S1 O7S H7S2 144.8 . . ?
H8S2 O8S H8S1 98(2) . . ?

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

data_Re2-CN_260K
_database_code_depnum_ccdc_archive 'CCDC 2329434'
loop_
_audit_author_name
_audit_author_address
'Michal Liberka'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2024-09-13 deposited with the CCDC.	2024-10-09 downloaded from the CCDC.
;

_audit_creation_date             2022-08-12T17:58:46-00:00
_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         '4(C24 H20 P), C8 H2 N10 O Re2, 7(H2 O)'
_chemical_formula_sum            'C104 H96 N10 O8 P4 Re2'
_chemical_formula_weight         2110.21

#----------------------------------------------------------------------------#
#                   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                   14.1206(3)
_cell_length_b                   14.2661(4)
_cell_length_c                   25.4760(6)
_cell_angle_alpha                103.5730(10)
_cell_angle_beta                 103.6710(10)
_cell_angle_gamma                92.1900(10)
_cell_volume                     4823.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    260(2)
_cell_measurement_reflns_used    77895
_cell_measurement_theta_min      2.516
_cell_measurement_theta_max      25.027
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2128

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

_exptl_absorpt_coefficient_mu    2.635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6148
_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  0.086
_diffrn_reflns_av_unetI/netI     0.0803
_diffrn_reflns_number            77895
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.516
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_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             17011
_reflns_number_gt                11793
_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   mixed

#----------------------------------------------------------------------------#
#                   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)+(0.0382P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         17011
_refine_ls_number_parameters     1216
_refine_ls_number_restraints     41
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.0912
_refine_ls_wR_factor_gt          0.0814
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.564
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.112

# start Validation Reply Form 
_vrf_PLAT417_Re2-CN_260K         
;
RESPONSE: Short D-H and H-D distances originate from the presence of
structural disorder found for the crystallization solvent in the
crystal structure of this compound at higher temperatures.
;
# end Validation Reply Form

# start Validation Reply Form 
_vrf_PLAT420_Re2-CN_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 water molecules and 
tetraphenylphosphonium cations.
;
# end Validation Reply Form

# start Validation Reply Form 
_vrf_PLAT910_Re2-CN_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'
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'
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'
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 0.46736(2) 0.33579(2) 0.67900(2) 0.02853(8) Uani 1 1 d . . . A 1
Re2 Re 0.53420(2) 0.71630(2) 0.81087(2) 0.02586(7) Uani 1 1 d . . . A 1
P3 P 0.08521(11) 0.11517(11) 0.37457(6) 0.0292(4) Uani 1 1 d . . . B 1
P2 P 0.08089(11) 0.11309(11) 0.87974(6) 0.0306(4) Uani 1 1 d . . . C 1
P4 P 0.28354(11) 0.62068(11) 0.48529(6) 0.0290(4) Uani 1 1 d . . . D 1
P1 P 0.72570(11) 0.37721(11) 1.01670(6) 0.0304(4) Uani 1 1 d . . . E 1
N2 N 0.5061(3) 0.5574(4) 0.75370(19) 0.0372(13) Uani 1 1 d . . . A 1
C2 C 0.4961(4) 0.4779(4) 0.7286(2) 0.0322(14) Uani 1 1 d . . . A 1
C3 C 0.6186(5) 0.3251(4) 0.6912(2) 0.0354(15) Uani 1 1 d . . . A 1
N10 N 0.3020(4) 0.6738(4) 0.8025(2) 0.0489(15) Uani 1 1 d . . . A 1
C8 C 0.6746(4) 0.6912(4) 0.7994(2) 0.0362(15) Uani 1 1 d . . . A 1
N5 N 0.2512(4) 0.3389(4) 0.7030(2) 0.0489(15) Uani 1 1 d . . . A 1
C10 C 0.3827(5) 0.6914(4) 0.8054(2) 0.0313(14) Uani 1 1 d . . . A 1
C5 C 0.3260(4) 0.3379(4) 0.6932(2) 0.0340(15) Uani 1 1 d . . . A 1
N8 N 0.7491(4) 0.6733(4) 0.7916(2) 0.0602(17) Uani 1 1 d . . . A 1
N3 N 0.7023(4) 0.3217(4) 0.6985(2) 0.0580(17) Uani 1 1 d . . . A 1
N7 N 0.5593(4) 0.8277(3) 0.8518(2) 0.0433(14) Uani 1 1 d . . . A 1
C4 C 0.4392(4) 0.1849(5) 0.6486(3) 0.0419(17) Uani 1 1 d . . . A 1
N4 N 0.4200(4) 0.1030(4) 0.6306(3) 0.0664(18) Uani 1 1 d . . . A 1
N9 N 0.5635(4) 0.5965(4) 0.9056(3) 0.0643(18) Uani 1 1 d . . . A 1
C9 C 0.5549(4) 0.6384(4) 0.8721(2) 0.0353(15) Uani 1 1 d . . . A 1
N1 N 0.4444(3) 0.3620(3) 0.61781(19) 0.0395(13) Uani 1 1 d . . . A 1
C424 C 0.3240(5) 0.5861(4) 0.5908(2) 0.0433(17) Uani 1 1 d . . . D 1
H424 H 0.388841 0.584054 0.588713 0.052 Uiso 1 1 calc R U . D 1
C11 C 0.4969(5) 0.7567(5) 0.7345(3) 0.0444(17) Uani 1 1 d . . . A 1
C423 C 0.2980(5) 0.5738(5) 0.6378(3) 0.0486(18) Uani 1 1 d . . . D 1
H423 H 0.345901 0.563871 0.667507 0.058 Uiso 1 1 calc R U . D 1
C414 C 0.3365(5) 0.5082(5) 0.3956(3) 0.0472(18) Uani 1 1 d . . . D 1
H414 H 0.32235 0.559503 0.379208 0.057 Uiso 1 1 calc R U . D 1
C422 C 0.2040(6) 0.5760(5) 0.6415(3) 0.0528(19) Uani 1 1 d . . . D 1
H422 H 0.187724 0.567743 0.673538 0.063 Uiso 1 1 calc R U . D 1
C419 C 0.2524(4) 0.6017(4) 0.5463(2) 0.0310(14) Uani 1 1 d . . . D 1
C122 C 0.7999(6) 0.4231(5) 0.8597(3) 0.058(2) Uani 1 1 d . U . E 1
H122 H 0.814491 0.432363 0.82741 0.07 Uiso 1 1 calc R U . E 1
C207 C 0.0430(4) 0.1899(4) 0.8336(2) 0.0304(14) Uani 1 1 d . . . C 1
C114 C 0.6740(5) 0.4903(4) 1.1078(2) 0.0431(17) Uani 1 1 d . . . E 1
H114 H 0.691158 0.440482 1.125046 0.052 Uiso 1 1 calc R U . E 1
C123 C 0.7058(6) 0.4277(5) 0.8649(3) 0.057(2) Uani 1 1 d . . . E 1
H123 H 0.657494 0.440364 0.83632 0.068 Uiso 1 1 calc R U . E 1
C307 C -0.0091(4) 0.0290(4) 0.3765(2) 0.0321(14) Uani 1 1 d . . . B 1
N11 N 0.4757(5) 0.7855(5) 0.6955(2) 0.075(2) Uani 1 1 d . . . A 1
C115 C 0.6394(5) 0.5712(5) 1.1354(3) 0.058(2) Uani 1 1 d . . . E 1
H115 H 0.633684 0.575136 1.171458 0.069 Uiso 1 1 calc R U . E 1
C402 C 0.4010(5) 0.7800(5) 0.5591(3) 0.0486(18) Uani 1 1 d . . . D 1
H402 H 0.373267 0.764998 0.586104 0.058 Uiso 1 1 calc R U . D 1
C401 C 0.3728(4) 0.7241(4) 0.5043(2) 0.0288(14) Uani 1 1 d . . . D 1
C103 C 0.5191(5) 0.1745(5) 1.0205(3) 0.056(2) Uani 1 1 d . . . E 1
H103 H 0.485799 0.162964 1.046153 0.067 Uiso 1 1 calc R U . E 1
C415 C 0.3677(5) 0.4255(5) 0.3672(3) 0.0504(18) Uani 1 1 d . . . D 1
H415 H 0.373603 0.42105 0.331108 0.06 Uiso 1 1 calc R U . D 1
C213 C -0.0230(4) 0.0363(4) 0.8787(2) 0.0340(15) Uani 1 1 d . . . C 1
C405 C 0.4816(5) 0.8293(5) 0.4796(3) 0.0515(18) Uani 1 1 d . . . D 1
H405 H 0.507334 0.846187 0.452313 0.062 Uiso 1 1 calc R U . D 1
C418 C 0.3480(4) 0.4370(5) 0.4731(3) 0.0422(17) Uani 1 1 d . . . D 1
H418 H 0.341165 0.440534 0.508887 0.051 Uiso 1 1 calc R U . D 1
C320 C -0.0604(5) 0.1670(4) 0.2954(2) 0.0434(17) Uani 1 1 d . . . B 1
H320 H -0.098781 0.113021 0.296048 0.052 Uiso 1 1 calc R U . B 1
C413 C 0.3267(4) 0.5135(4) 0.4493(2) 0.0291(14) Uani 1 1 d . . . D 1
C222 C 0.2000(5) 0.3089(5) 1.0549(3) 0.0546(19) Uani 1 1 d . . . C 1
H222 H 0.223258 0.348177 1.090883 0.066 Uiso 1 1 calc R U . C 1
C113 C 0.6831(4) 0.4835(4) 1.0536(2) 0.0312(14) Uani 1 1 d . . . E 1
C407 C 0.1764(4) 0.6460(4) 0.4393(2) 0.0328(14) Uani 1 1 d . . . D 1
C119 C 0.7551(4) 0.3947(4) 0.9548(2) 0.0329(14) Uani 1 1 d . . . E 1
C118 C 0.6569(5) 0.5581(5) 1.0281(3) 0.0433(17) Uani 1 1 d . . . E 1
H118 H 0.662164 0.554513 0.992031 0.052 Uiso 1 1 calc R U . E 1
C406 C 0.4145(4) 0.7485(4) 0.4654(3) 0.0411(16) Uani 1 1 d . . . D 1
H406 H 0.39754 0.71024 0.42892 0.049 Uiso 1 1 calc R U . D 1
C102 C 0.5854(4) 0.2560(5) 1.0340(3) 0.0418(16) Uani 1 1 d . . . E 1
H102 H 0.595918 0.299202 1.068895 0.05 Uiso 1 1 calc R U . E 1
C416 C 0.3901(5) 0.3494(5) 0.3909(3) 0.0541(19) Uani 1 1 d . . . D 1
H416 H 0.412304 0.294575 0.37157 0.065 Uiso 1 1 calc R U . D 1
C304 C 0.1970(5) 0.3142(5) 0.5487(3) 0.0515(19) Uani 1 1 d . . . B 1
H304 H 0.219276 0.354568 0.584432 0.062 Uiso 1 1 calc R U . B 1
C319 C 0.0349(4) 0.1880(4) 0.3285(2) 0.0331(15) Uani 1 1 d . . . B 1
C301 C 0.1312(4) 0.1936(4) 0.4425(2) 0.0302(14) Uani 1 1 d . . . B 1
C410 C 0.0021(5) 0.6849(5) 0.3745(3) 0.0524(19) Uani 1 1 d . . . D 1
H410 H -0.055867 0.697887 0.352399 0.063 Uiso 1 1 calc R U . D 1
C107 C 0.8342(4) 0.3499(4) 1.0617(2) 0.0314(14) Uani 1 1 d . . . E 1
C120 C 0.8507(5) 0.3927(4) 0.9496(3) 0.0444(17) Uani 1 1 d . . . E 1
H120 H 0.899974 0.382841 0.978644 0.053 Uiso 1 1 calc R U . E 1
C411 C 0.0294(5) 0.5937(5) 0.3661(3) 0.0501(19) Uani 1 1 d . . . D 1
H411 H -0.010655 0.544173 0.338328 0.06 Uiso 1 1 calc R U . D 1
C121 C 0.8734(5) 0.4051(5) 0.9014(3) 0.061(2) Uani 1 1 d . . . E 1
H121 H 0.936932 0.401288 0.89732 0.073 Uiso 1 1 calc R U . E 1
C212 C -0.0520(4) 0.1754(4) 0.7992(2) 0.0414(16) Uani 1 1 d . . . C 1
H212 H -0.094761 0.123591 0.798383 0.05 Uiso 1 1 calc R U . C 1
C412 C 0.1164(4) 0.5728(5) 0.3984(2) 0.0445(17) Uani 1 1 d . . . D 1
H412 H 0.13394 0.509726 0.39233 0.053 Uiso 1 1 calc R U . D 1
C101 C 0.6360(4) 0.2745(4) 0.9967(2) 0.0353(15) Uani 1 1 d . . . E 1
C306 C 0.2142(4) 0.1768(4) 0.4786(2) 0.0405(16) Uani 1 1 d . . . B 1
H306 H 0.248417 0.124533 0.467252 0.049 Uiso 1 1 calc R U . B 1
C220 C 0.0865(4) 0.2748(5) 0.9648(3) 0.0436(17) Uani 1 1 d . . . C 1
H220 H 0.033939 0.292043 0.940423 0.052 Uiso 1 1 calc R U . C 1
C302 C 0.0827(5) 0.2733(5) 0.4598(3) 0.0451(17) Uani 1 1 d . . . B 1
H302 H 0.028251 0.287242 0.435203 0.054 Uiso 1 1 calc R U . B 1
C312 C -0.0408(5) -0.0516(4) 0.3319(3) 0.0451(17) Uani 1 1 d . . . B 1
H312 H -0.011379 -0.061771 0.302238 0.054 Uiso 1 1 calc R U . B 1
C124 C 0.6823(5) 0.4139(4) 0.9120(2) 0.0446(17) Uani 1 1 d . . . E 1
H124 H 0.618251 0.417253 0.915443 0.054 Uiso 1 1 calc R U . E 1
C219 C 0.1291(4) 0.1909(4) 0.9479(2) 0.0334(15) Uani 1 1 d . . . C 1
C417 C 0.3791(5) 0.3559(5) 0.4440(3) 0.0528(19) Uani 1 1 d . . . D 1
H417 H 0.393057 0.304457 0.46022 0.063 Uiso 1 1 calc R U . D 1
C420 C 0.1568(5) 0.6031(4) 0.5504(2) 0.0426(17) Uani 1 1 d . . . D 1
H420 H 0.10804 0.612666 0.521039 0.051 Uiso 1 1 calc R U . D 1
C224 C 0.2074(5) 0.1670(5) 0.9853(3) 0.0504(18) Uani 1 1 d . . . C 1
H224 H 0.23628 0.110408 0.974797 0.06 Uiso 1 1 calc R U . C 1
C201 C 0.1720(4) 0.0393(4) 0.8616(3) 0.0392(16) Uani 1 1 d . . . C 1
C305 C 0.2468(5) 0.2369(5) 0.5315(3) 0.0546(19) Uani 1 1 d . . . B 1
H305 H 0.302813 0.224969 0.555721 0.066 Uiso 1 1 calc R U . B 1
C409 C 0.0605(5) 0.7582(5) 0.4159(3) 0.056(2) Uani 1 1 d . . . D 1
H409 H 0.041239 0.820675 0.421946 0.067 Uiso 1 1 calc R U . D 1
C111 C 0.9793(5) 0.4011(5) 1.1362(3) 0.0504(18) Uani 1 1 d . . . E 1
H111 H 1.018125 0.449516 1.165232 0.06 Uiso 1 1 calc R U . E 1
C110 C 1.0069(5) 0.3095(6) 1.1254(3) 0.053(2) Uani 1 1 d . . . E 1
H110 H 1.064658 0.295663 1.147258 0.064 Uiso 1 1 calc R U . E 1
C215 C -0.1394(5) -0.1017(5) 0.8313(3) 0.058(2) Uani 1 1 d . . . C 1
H215 H -0.160589 -0.156912 0.802125 0.069 Uiso 1 1 calc R U . C 1
C309 C -0.1254(6) -0.0231(6) 0.4200(4) 0.079(3) Uani 1 1 d . . . B 1
H309 H -0.15411 -0.014375 0.449924 0.094 Uiso 1 1 calc R U . B 1
C408 C 0.1484(4) 0.7400(5) 0.4489(3) 0.0417(16) Uani 1 1 d . . . D 1
H408 H 0.187698 0.789698 0.47688 0.05 Uiso 1 1 calc R U . D 1
C202 C 0.1885(5) -0.0424(5) 0.8824(3) 0.062(2) Uani 1 1 d . . . C 1
H202 H 0.147047 -0.060382 0.90256 0.075 Uiso 1 1 calc R U . C 1
C108 C 0.8623(5) 0.2573(5) 1.0507(3) 0.0436(17) Uani 1 1 d . . . E 1
H108 H 0.822849 0.208345 1.022251 0.052 Uiso 1 1 calc R U . E 1
C314 C 0.2073(5) -0.0311(5) 0.3715(3) 0.0515(19) Uani 1 1 d . . . B 1
H314 H 0.173314 -0.052211 0.394388 0.062 Uiso 1 1 calc R U . B 1
C204 C 0.3239(6) -0.0703(7) 0.8456(5) 0.097(4) Uani 1 1 d . . . C 1
H204 H 0.376459 -0.105732 0.840736 0.116 Uiso 1 1 calc R U . C 1
C313 C 0.1809(4) 0.0500(4) 0.3524(2) 0.0346(15) Uani 1 1 d . . . B 1
C421 C 0.1333(5) 0.5902(5) 0.5983(3) 0.054(2) Uani 1 1 d . . . D 1
H421 H 0.06869 0.591336 0.600825 0.065 Uiso 1 1 calc R U . D 1
C404 C 0.5104(5) 0.8842(5) 0.5332(3) 0.0545(19) Uani 1 1 d . . . D 1
H404 H 0.555713 0.938284 0.542585 0.065 Uiso 1 1 calc R U . D 1
C221 C 0.1226(5) 0.3330(5) 1.0184(3) 0.0534(19) Uani 1 1 d . . . C 1
H221 H 0.09379 0.389242 1.029806 0.064 Uiso 1 1 calc R U . C 1
C104 C 0.5033(6) 0.1111(6) 0.9690(3) 0.075(3) Uani 1 1 d . . . E 1
H104 H 0.459265 0.056048 0.959479 0.09 Uiso 1 1 calc R U . E 1
C116 C 0.6130(5) 0.6467(5) 1.1115(3) 0.057(2) Uani 1 1 d . . . E 1
H116 H 0.589691 0.700947 1.130716 0.069 Uiso 1 1 calc R U . E 1
C311 C -0.1149(5) -0.1156(5) 0.3315(3) 0.0530(19) Uani 1 1 d . . . B 1
H311 H -0.136543 -0.169305 0.301347 0.064 Uiso 1 1 calc R U . B 1
C315 C 0.2824(6) -0.0806(6) 0.3574(4) 0.069(2) Uani 1 1 d . . . B 1
H315 H 0.299113 -0.134814 0.370514 0.083 Uiso 1 1 calc R U . B 1
C310 C -0.1575(5) -0.1016(6) 0.3749(4) 0.069(2) Uani 1 1 d . . . B 1
H310 H -0.208726 -0.145309 0.374123 0.082 Uiso 1 1 calc R U . B 1
C216 C -0.1915(6) -0.0750(6) 0.8703(4) 0.083(3) Uani 1 1 d . . . C 1
H216 H -0.248632 -0.112373 0.867744 0.099 Uiso 1 1 calc R U . C 1
C109 C 0.9503(5) 0.2376(5) 1.0826(3) 0.0530(19) Uani 1 1 d . . . E 1
H109 H 0.970712 0.175763 1.074903 0.064 Uiso 1 1 calc R U . E 1
C318 C 0.2302(5) 0.0797(5) 0.3176(3) 0.057(2) Uani 1 1 d . . . B 1
H318 H 0.212384 0.132416 0.303134 0.069 Uiso 1 1 calc R U . B 1
C106 C 0.6180(6) 0.2103(5) 0.9451(3) 0.074(3) Uani 1 1 d . . . E 1
H106 H 0.650297 0.221968 0.919019 0.089 Uiso 1 1 calc R U . E 1
C117 C 0.6225(5) 0.6385(5) 1.0582(3) 0.0532(19) Uani 1 1 d . . . E 1
H117 H 0.605217 0.688851 1.04146 0.064 Uiso 1 1 calc R U . E 1
C112 C 0.8935(5) 0.4219(5) 1.1038(3) 0.0449(17) Uani 1 1 d . . . E 1
H112 H 0.875593 0.484815 1.110459 0.054 Uiso 1 1 calc R U . E 1
C321 C -0.0978(6) 0.2259(6) 0.2618(3) 0.065(2) Uani 1 1 d . . . B 1
H321 H -0.162332 0.21286 0.240504 0.078 Uiso 1 1 calc R U . B 1
C214 C -0.0552(5) -0.0458(4) 0.8358(3) 0.0451(17) Uani 1 1 d . . . C 1
H214 H -0.01919 -0.063769 0.809482 0.054 Uiso 1 1 calc R U . C 1
C223 C 0.2423(5) 0.2277(6) 1.0381(3) 0.064(2) Uani 1 1 d . . . C 1
H223 H 0.295974 0.212249 1.062559 0.077 Uiso 1 1 calc R U . C 1
C203 C 0.2632(6) -0.0967(6) 0.8740(4) 0.084(3) Uani 1 1 d . . . C 1
H203 H 0.272105 -0.15148 0.887767 0.101 Uiso 1 1 calc R U . C 1
C317 C 0.3078(6) 0.0287(7) 0.3044(3) 0.079(3) Uani 1 1 d . . . B 1
H317 H 0.342946 0.049156 0.281841 0.095 Uiso 1 1 calc R U . B 1
C403 C 0.4717(5) 0.8590(5) 0.5729(3) 0.063(2) Uani 1 1 d . . . D 1
H403 H 0.492853 0.895079 0.609792 0.076 Uiso 1 1 calc R U . D 1
C210 C -0.0180(7) 0.3130(6) 0.7669(3) 0.064(2) Uani 1 1 d . . . C 1
H210 H -0.038154 0.354894 0.744355 0.077 Uiso 1 1 calc R U . C 1
C211 C -0.0820(5) 0.2385(5) 0.7663(3) 0.056(2) Uani 1 1 d . . . C 1
H211 H -0.145592 0.230254 0.743822 0.067 Uiso 1 1 calc R U . C 1
C218 C -0.0747(6) 0.0614(5) 0.9183(3) 0.073(3) Uani 1 1 d . . . C 1
H218 H -0.052561 0.115082 0.948462 0.088 Uiso 1 1 calc R U . C 1
C303 C 0.1146(5) 0.3320(5) 0.5132(3) 0.0516(18) Uani 1 1 d . . . B 1
H303 H 0.080161 0.383752 0.525019 0.062 Uiso 1 1 calc R U . B 1
C324 C 0.0923(5) 0.2681(5) 0.3264(3) 0.0529(19) Uani 1 1 d . . . B 1
H324 H 0.156084 0.283466 0.348572 0.063 Uiso 1 1 calc R U . B 1
C316 C 0.3325(6) -0.0499(7) 0.3240(4) 0.083(3) Uani 1 1 d . . . B 1
H316 H 0.38396 -0.083079 0.314562 0.099 Uiso 1 1 calc R U . B 1
C205 C 0.3092(6) 0.0083(7) 0.8239(4) 0.099(3) Uani 1 1 d . . . C 1
H205 H 0.351125 0.024927 0.8036 0.119 Uiso 1 1 calc R U . C 1
C308 C -0.0505(5) 0.0429(5) 0.4208(3) 0.063(2) Uani 1 1 d . . . B 1
H308 H -0.028384 0.09612 0.451186 0.075 Uiso 1 1 calc R U . B 1
C209 C 0.0756(7) 0.3271(5) 0.8002(3) 0.066(2) Uani 1 1 d . . . C 1
H209 H 0.118234 0.37821 0.799895 0.079 Uiso 1 1 calc R U . C 1
C323 C 0.0531(7) 0.3238(5) 0.2912(3) 0.069(2) Uani 1 1 d . . . B 1
H323 H 0.091304 0.376583 0.289057 0.082 Uiso 1 1 calc R U . B 1
C217 C -0.1607(7) 0.0054(7) 0.9127(4) 0.114(4) Uani 1 1 d . . . C 1
H217 H -0.197738 0.023322 0.938474 0.137 Uiso 1 1 calc R U . C 1
C206 C 0.2324(5) 0.0639(5) 0.8315(3) 0.071(2) Uani 1 1 d . . . C 1
H206 H 0.222557 0.116984 0.816211 0.085 Uiso 1 1 calc R U . C 1
C322 C -0.0414(7) 0.3031(6) 0.2592(3) 0.074(3) Uani 1 1 d . . . B 1
H322 H -0.066922 0.341954 0.235674 0.088 Uiso 1 1 calc R U . B 1
C208 C 0.1072(5) 0.2662(4) 0.8342(3) 0.0453(17) Uani 1 1 d . . . C 1
H208 H 0.170443 0.276285 0.857163 0.054 Uiso 1 1 calc R U . C 1
C105 C 0.5530(7) 0.1293(6) 0.9316(3) 0.099(3) Uani 1 1 d . . . E 1
H105 H 0.542325 0.086185 0.896711 0.119 Uiso 1 1 calc R U . E 1
O1 O 0.4999(4) 0.2929(4) 0.76859(17) 0.0590(13) Uani 1 1 d D . . A 1
O1S O 0.3373(6) 0.1826(6) 0.7669(3) 0.103(2) Uani 0.85 1 d D . P F 2
O2S O 0.3844(7) -0.0052(6) 0.7045(3) 0.153(3) Uani 1 1 d D U . G 2
O3S O 0.3025(5) -0.0159(6) 0.5134(3) 0.104(2) Uani 0.85 1 d D . P H 2
O4S O 0.1604(3) 0.5037(3) 0.7572(2) 0.0491(12) Uani 1 1 d D . . I 2
O5S O 0.8366(3) 0.5008(3) 0.7435(2) 0.0543(12) Uani 1 1 d D . . J 2
O6S O 0.2824(9) -0.1754(10) 0.6745(6) 0.044(4) Uani 0.3 1 d D U P K 2
O7S O 0.6503(5) 0.1856(4) 0.8099(2) 0.0921(19) Uani 1 1 d D . . L 2
O8S O 0.5542(5) 0.0064(4) 0.7955(3) 0.099(2) Uani 1 1 d D . . M 2
H2 H 0.494(5) 0.354(3) 0.796(2) 0.118 Uiso 1 1 d D U . N 1
H1 H 0.554(4) 0.269(5) 0.791(2) 0.118 Uiso 1 1 d D U . O 1
H1S1 H 0.323(7) 0.113(2) 0.744(3) 0.118 Uiso 0.85 1 d D U P P 2
H1S2 H 0.315(7) 0.215(5) 0.736(2) 0.118 Uiso 0.85 1 d D U P Q 2
H2S2 H 0.404(6) 0.041(5) 0.683(3) 0.118 Uiso 1 1 d D U . R 2
H2S1 H 0.333(5) -0.065(4) 0.686(3) 0.118 Uiso 1 1 d D U . S 2
H3S1 H 0.342(5) 0.027(5) 0.551(2) 0.118 Uiso 0.85 1 d D U P T 2
H3S2 H 0.360(4) -0.052(6) 0.504(3) 0.118 Uiso 0.85 1 d D U P U 2
H4S2 H 0.213(4) 0.555(4) 0.777(3) 0.118 Uiso 1 1 d D U . V 2
H4S1 H 0.199(5) 0.452(4) 0.745(3) 0.118 Uiso 1 1 d D U . W 2
H5S2 H 0.802(5) 0.556(4) 0.759(3) 0.118 Uiso 1 1 d D U . X 2
H5S1 H 0.789(5) 0.442(4) 0.728(3) 0.118 Uiso 1 1 d D U . Y 2
H6S2 H 0.282(15) -0.169(18) 0.714(3) 0.118 Uiso 0.3 1 d D U P Z 2
H6S1 H 0.347(8) -0.200(17) 0.676(8) 0.118 Uiso 0.3 1 d D U P A 2
H7S1 H 0.589(4) 0.137(5) 0.799(3) 0.118 Uiso 1 1 d D U . B 2
H7S2 H 0.657(6) 0.175(6) 0.7704(14) 0.118 Uiso 1 1 d D U . C 2
H8S2 H 0.506(5) -0.005(5) 0.7577(18) 0.118 Uiso 1 1 d D U . D 2
H8S1 H 0.560(6) -0.060(2) 0.798(3) 0.118 Uiso 1 1 d D U . E 2



#----------------------------------------------------------------------------#
#                   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 1.649(5) . ?
Re1 C2 2.089(6) . ?
Re1 C4 2.098(6) . ?
Re1 C3 2.101(6) . ?
Re1 C5 2.111(6) . ?
Re1 O1 2.445(4) . ?
Re2 N7 1.657(5) . ?
Re2 C9 2.092(6) . ?
Re2 C8 2.103(6) . ?
Re2 C11 2.111(7) . ?
Re2 C10 2.121(6) . ?
Re2 N2 2.351(5) . ?
P3 C301 1.781(6) . ?
P3 C319 1.788(6) . ?
P3 C313 1.795(6) . ?
P3 C307 1.794(6) . ?
P2 C201 1.770(6) . ?
P2 C219 1.785(6) . ?
P2 C213 1.788(6) . ?
P2 C207 1.795(6) . ?
P4 C419 1.787(6) . ?
P4 C407 1.788(6) . ?
P4 C413 1.797(6) . ?
P4 C401 1.798(6) . ?
P1 C119 1.790(6) . ?
P1 C113 1.793(6) . ?
P1 C101 1.793(6) . ?
P1 C107 1.799(6) . ?
N2 C2 1.149(7) . ?
C3 N3 1.157(7) . ?
N10 C10 1.139(7) . ?
C8 N8 1.143(7) . ?
N5 C5 1.142(7) . ?
C4 N4 1.145(7) . ?
N9 C9 1.139(7) . ?
C424 C423 1.380(8) . ?
C424 C419 1.397(7) . ?
C424 H424 0.93 . ?
C11 N11 1.142(7) . ?
C423 C422 1.354(9) . ?
C423 H423 0.93 . ?
C414 C415 1.378(8) . ?
C414 C413 1.391(7) . ?
C414 H414 0.93 . ?
C422 C421 1.361(9) . ?
C422 H422 0.93 . ?
C419 C420 1.379(8) . ?
C122 C123 1.368(9) . ?
C122 C121 1.378(9) . ?
C122 H122 0.93 . ?
C207 C208 1.384(8) . ?
C207 C212 1.395(7) . ?
C114 C115 1.374(8) . ?
C114 C113 1.400(8) . ?
C114 H114 0.93 . ?
C123 C124 1.374(8) . ?
C123 H123 0.93 . ?
C307 C308 1.367(8) . ?
C307 C312 1.387(8) . ?
C115 C116 1.379(9) . ?
C115 H115 0.93 . ?
C402 C401 1.389(8) . ?
C402 C403 1.398(8) . ?
C402 H402 0.93 . ?
C401 C406 1.369(7) . ?
C103 C104 1.370(9) . ?
C103 C102 1.387(8) . ?
C103 H103 0.93 . ?
C415 C416 1.374(9) . ?
C415 H415 0.93 . ?
C213 C218 1.372(8) . ?
C213 C214 1.377(8) . ?
C405 C404 1.361(8) . ?
C405 C406 1.385(8) . ?
C405 H405 0.93 . ?
C418 C417 1.368(8) . ?
C418 C413 1.378(7) . ?
C418 H418 0.93 . ?
C320 C321 1.370(8) . ?
C320 C319 1.387(7) . ?
C320 H320 0.93 . ?
C222 C223 1.351(9) . ?
C222 C221 1.369(9) . ?
C222 H222 0.93 . ?
C113 C118 1.389(7) . ?
C407 C412 1.378(8) . ?
C407 C408 1.394(8) . ?
C119 C120 1.389(8) . ?
C119 C124 1.397(8) . ?
C118 C117 1.395(8) . ?
C118 H118 0.93 . ?
C406 H406 0.93 . ?
C102 C101 1.381(8) . ?
C102 H102 0.93 . ?
C416 C417 1.379(9) . ?
C416 H416 0.93 . ?
C304 C303 1.367(8) . ?
C304 C305 1.371(9) . ?
C304 H304 0.93 . ?
C319 C324 1.394(8) . ?
C301 C306 1.375(7) . ?
C301 C302 1.387(8) . ?
C410 C411 1.354(9) . ?
C410 C409 1.375(9) . ?
C410 H410 0.93 . ?
C107 C112 1.378(8) . ?
C107 C108 1.379(8) . ?
C120 C121 1.387(8) . ?
C120 H120 0.93 . ?
C411 C412 1.393(8) . ?
C411 H411 0.93 . ?
C121 H121 0.93 . ?
C212 C211 1.381(8) . ?
C212 H212 0.93 . ?
C412 H412 0.93 . ?
C101 C106 1.376(8) . ?
C306 C305 1.378(8) . ?
C306 H306 0.93 . ?
C220 C219 1.384(8) . ?
C220 C221 1.385(8) . ?
C220 H220 0.93 . ?
C302 C303 1.379(8) . ?
C302 H302 0.93 . ?
C312 C311 1.360(8) . ?
C312 H312 0.93 . ?
C124 H124 0.93 . ?
C219 C224 1.390(8) . ?
C417 H417 0.93 . ?
C420 C421 1.386(8) . ?
C420 H420 0.93 . ?
C224 C223 1.382(9) . ?
C224 H224 0.93 . ?
C201 C206 1.361(9) . ?
C201 C202 1.395(8) . ?
C305 H305 0.93 . ?
C409 C408 1.397(8) . ?
C409 H409 0.93 . ?
C111 C110 1.362(9) . ?
C111 C112 1.380(8) . ?
C111 H111 0.93 . ?
C110 C109 1.371(9) . ?
C110 H110 0.93 . ?
C215 C216 1.366(10) . ?
C215 C214 1.372(8) . ?
C215 H215 0.93 . ?
C309 C310 1.375(10) . ?
C309 C308 1.383(9) . ?
C309 H309 0.93 . ?
C408 H408 0.93 . ?
C202 C203 1.361(9) . ?
C202 H202 0.93 . ?
C108 C109 1.393(8) . ?
C108 H108 0.93 . ?
C314 C315 1.367(9) . ?
C314 C313 1.388(8) . ?
C314 H314 0.93 . ?
C204 C203 1.339(12) . ?
C204 C205 1.365(12) . ?
C204 H204 0.93 . ?
C313 C318 1.378(8) . ?
C421 H421 0.93 . ?
C404 C403 1.368(9) . ?
C404 H404 0.93 . ?
C221 H221 0.93 . ?
C104 C105 1.373(10) . ?
C104 H104 0.93 . ?
C116 C117 1.374(9) . ?
C116 H116 0.93 . ?
C311 C310 1.359(9) . ?
C311 H311 0.93 . ?
C315 C316 1.360(11) . ?
C315 H315 0.93 . ?
C310 H310 0.93 . ?
C216 C217 1.352(10) . ?
C216 H216 0.93 . ?
C109 H109 0.93 . ?
C318 C317 1.400(9) . ?
C318 H318 0.93 . ?
C106 C105 1.371(9) . ?
C106 H106 0.93 . ?
C117 H117 0.93 . ?
C112 H112 0.93 . ?
C321 C322 1.358(10) . ?
C321 H321 0.93 . ?
C214 H214 0.93 . ?
C223 H223 0.93 . ?
C203 H203 0.93 . ?
C317 C316 1.357(11) . ?
C317 H317 0.93 . ?
C403 H403 0.93 . ?
C210 C211 1.363(10) . ?
C210 C209 1.369(10) . ?
C210 H210 0.93 . ?
C211 H211 0.93 . ?
C218 C217 1.387(9) . ?
C218 H218 0.93 . ?
C303 H303 0.93 . ?
C324 C323 1.369(9) . ?
C324 H324 0.93 . ?
C316 H316 0.93 . ?
C205 C206 1.390(10) . ?
C205 H205 0.93 . ?
C308 H308 0.93 . ?
C209 C208 1.380(9) . ?
C209 H209 0.93 . ?
C323 C322 1.369(10) . ?
C323 H323 0.93 . ?
C217 H217 0.93 . ?
C206 H206 0.93 . ?
C322 H322 0.93 . ?
C208 H208 0.93 . ?
C105 H105 0.93 . ?
O1 H2 0.99(2) . ?
O1 H1 0.97(2) . ?
O1S H1S1 1.01(2) . ?
O1S H1S2 1.00(2) . ?
O2S H2S2 1.01(2) . ?
O2S H2S1 1.04(2) . ?
O3S H3S1 1.02(2) . ?
O3S H3S2 1.02(2) . ?
O4S H4S2 0.98(2) . ?
O4S H4S1 0.97(2) . ?
O5S H5S2 1.00(2) . ?
O5S H5S1 0.99(2) . ?
O6S H6S2 0.98(2) . ?
O6S H6S1 0.99(2) . ?
O7S H7S1 1.02(2) . ?
O7S H7S2 1.01(2) . ?
O8S H8S2 1.01(2) . ?
O8S H8S1 0.98(2) . ?

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 C2 97.4(2) . . ?
N1 Re1 C4 96.9(2) . . ?
C2 Re1 C4 165.5(2) . . ?
N1 Re1 C3 99.0(2) . . ?
C2 Re1 C3 89.8(2) . . ?
C4 Re1 C3 90.5(2) . . ?
N1 Re1 C5 100.0(2) . . ?
C2 Re1 C5 86.9(2) . . ?
C4 Re1 C5 88.2(2) . . ?
C3 Re1 C5 161.0(2) . . ?
N1 Re1 O1 178.6(2) . . ?
C2 Re1 O1 83.9(2) . . ?
C4 Re1 O1 81.8(2) . . ?
C3 Re1 O1 81.3(2) . . ?
C5 Re1 O1 79.8(2) . . ?
N7 Re2 C9 99.1(2) . . ?
N7 Re2 C8 99.2(2) . . ?
C9 Re2 C8 90.6(2) . . ?
N7 Re2 C11 96.5(2) . . ?
C9 Re2 C11 164.0(2) . . ?
C8 Re2 C11 89.8(2) . . ?
N7 Re2 C10 100.7(2) . . ?
C9 Re2 C10 85.4(2) . . ?
C8 Re2 C10 160.1(2) . . ?
C11 Re2 C10 88.9(2) . . ?
N7 Re2 N2 177.5(2) . . ?
C9 Re2 N2 80.2(2) . . ?
C8 Re2 N2 78.39(19) . . ?
C11 Re2 N2 84.2(2) . . ?
C10 Re2 N2 81.67(18) . . ?
C301 P3 C319 107.7(3) . . ?
C301 P3 C313 110.4(3) . . ?
C319 P3 C313 111.6(3) . . ?
C301 P3 C307 109.0(3) . . ?
C319 P3 C307 109.7(3) . . ?
C313 P3 C307 108.4(3) . . ?
C201 P2 C219 109.0(3) . . ?
C201 P2 C213 108.5(3) . . ?
C219 P2 C213 110.4(3) . . ?
C201 P2 C207 113.1(3) . . ?
C219 P2 C207 106.8(3) . . ?
C213 P2 C207 109.1(3) . . ?
C419 P4 C407 108.9(3) . . ?
C419 P4 C413 110.4(3) . . ?
C407 P4 C413 108.1(3) . . ?
C419 P4 C401 109.7(3) . . ?
C407 P4 C401 107.9(3) . . ?
C413 P4 C401 111.7(3) . . ?
C119 P1 C113 111.6(3) . . ?
C119 P1 C101 107.9(3) . . ?
C113 P1 C101 111.7(3) . . ?
C119 P1 C107 108.7(3) . . ?
C113 P1 C107 108.7(3) . . ?
C101 P1 C107 108.2(3) . . ?
C2 N2 Re2 175.6(5) . . ?
N2 C2 Re1 175.3(5) . . ?
N3 C3 Re1 178.3(5) . . ?
N8 C8 Re2 176.8(6) . . ?
N10 C10 Re2 176.9(5) . . ?
N5 C5 Re1 177.3(6) . . ?
N4 C4 Re1 177.1(6) . . ?
N9 C9 Re2 178.0(5) . . ?
C423 C424 C419 119.5(6) . . ?
C423 C424 H424 120.2 . . ?
C419 C424 H424 120.2 . . ?
N11 C11 Re2 174.7(6) . . ?
C422 C423 C424 121.1(6) . . ?
C422 C423 H423 119.4 . . ?
C424 C423 H423 119.4 . . ?
C415 C414 C413 118.7(6) . . ?
C415 C414 H414 120.6 . . ?
C413 C414 H414 120.6 . . ?
C423 C422 C421 120.0(6) . . ?
C423 C422 H422 120 . . ?
C421 C422 H422 120 . . ?
C420 C419 C424 118.8(5) . . ?
C420 C419 P4 120.3(4) . . ?
C424 C419 P4 120.9(5) . . ?
C123 C122 C121 121.2(7) . . ?
C123 C122 H122 119.4 . . ?
C121 C122 H122 119.4 . . ?
C208 C207 C212 120.3(6) . . ?
C208 C207 P2 119.5(5) . . ?
C212 C207 P2 120.2(5) . . ?
C115 C114 C113 119.3(6) . . ?
C115 C114 H114 120.3 . . ?
C113 C114 H114 120.3 . . ?
C122 C123 C124 120.5(7) . . ?
C122 C123 H123 119.7 . . ?
C124 C123 H123 119.7 . . ?
C308 C307 C312 120.1(6) . . ?
C308 C307 P3 120.9(5) . . ?
C312 C307 P3 119.0(5) . . ?
C114 C115 C116 122.3(7) . . ?
C114 C115 H115 118.8 . . ?
C116 C115 H115 118.8 . . ?
C401 C402 C403 119.1(6) . . ?
C401 C402 H402 120.4 . . ?
C403 C402 H402 120.4 . . ?
C406 C401 C402 119.0(5) . . ?
C406 C401 P4 120.7(4) . . ?
C402 C401 P4 120.3(4) . . ?
C104 C103 C102 119.3(7) . . ?
C104 C103 H103 120.4 . . ?
C102 C103 H103 120.4 . . ?
C416 C415 C414 121.5(6) . . ?
C416 C415 H415 119.3 . . ?
C414 C415 H415 119.3 . . ?
C218 C213 C214 119.4(6) . . ?
C218 C213 P2 120.6(5) . . ?
C214 C213 P2 119.9(5) . . ?
C404 C405 C406 120.6(6) . . ?
C404 C405 H405 119.7 . . ?
C406 C405 H405 119.7 . . ?
C417 C418 C413 119.9(6) . . ?
C417 C418 H418 120 . . ?
C413 C418 H418 120 . . ?
C321 C320 C319 119.8(7) . . ?
C321 C320 H320 120.1 . . ?
C319 C320 H320 120.1 . . ?
C418 C413 C414 120.1(6) . . ?
C418 C413 P4 121.6(4) . . ?
C414 C413 P4 118.3(5) . . ?
C223 C222 C221 119.4(7) . . ?
C223 C222 H222 120.3 . . ?
C221 C222 H222 120.3 . . ?
C118 C113 C114 119.9(6) . . ?
C118 C113 P1 120.4(5) . . ?
C114 C113 P1 119.7(5) . . ?
C412 C407 C408 119.8(6) . . ?
C412 C407 P4 121.0(5) . . ?
C408 C407 P4 118.9(5) . . ?
C120 C119 C124 119.3(5) . . ?
C120 C119 P1 120.6(4) . . ?
C124 C119 P1 120.1(5) . . ?
C113 C118 C117 118.2(6) . . ?
C113 C118 H118 120.9 . . ?
C117 C118 H118 120.9 . . ?
C401 C406 C405 120.9(6) . . ?
C401 C406 H406 119.6 . . ?
C405 C406 H406 119.6 . . ?
C101 C102 C103 121.4(6) . . ?
C101 C102 H102 119.3 . . ?
C103 C102 H102 119.3 . . ?
C415 C416 C417 118.8(6) . . ?
C415 C416 H416 120.6 . . ?
C417 C416 H416 120.6 . . ?
C303 C304 C305 120.0(6) . . ?
C303 C304 H304 120 . . ?
C305 C304 H304 120 . . ?
C320 C319 C324 119.6(6) . . ?
C320 C319 P3 121.2(5) . . ?
C324 C319 P3 119.2(5) . . ?
C306 C301 C302 118.9(5) . . ?
C306 C301 P3 121.4(5) . . ?
C302 C301 P3 119.7(4) . . ?
C411 C410 C409 119.8(6) . . ?
C411 C410 H410 120.1 . . ?
C409 C410 H410 120.1 . . ?
C112 C107 C108 119.8(6) . . ?
C112 C107 P1 120.8(5) . . ?
C108 C107 P1 119.2(5) . . ?
C121 C120 C119 120.6(6) . . ?
C121 C120 H120 119.7 . . ?
C119 C120 H120 119.7 . . ?
C410 C411 C412 121.1(6) . . ?
C410 C411 H411 119.5 . . ?
C412 C411 H411 119.5 . . ?
C122 C121 C120 118.7(7) . . ?
C122 C121 H121 120.6 . . ?
C120 C121 H121 120.6 . . ?
C211 C212 C207 119.6(6) . . ?
C211 C212 H212 120.2 . . ?
C207 C212 H212 120.2 . . ?
C407 C412 C411 119.7(6) . . ?
C407 C412 H412 120.1 . . ?
C411 C412 H412 120.1 . . ?
C106 C101 C102 118.2(6) . . ?
C106 C101 P1 121.5(5) . . ?
C102 C101 P1 120.3(5) . . ?
C301 C306 C305 120.3(6) . . ?
C301 C306 H306 119.9 . . ?
C305 C306 H306 119.9 . . ?
C219 C220 C221 119.6(6) . . ?
C219 C220 H220 120.2 . . ?
C221 C220 H220 120.2 . . ?
C303 C302 C301 120.4(6) . . ?
C303 C302 H302 119.8 . . ?
C301 C302 H302 119.8 . . ?
C311 C312 C307 119.9(6) . . ?
C311 C312 H312 120 . . ?
C307 C312 H312 120 . . ?
C123 C124 C119 119.6(6) . . ?
C123 C124 H124 120.2 . . ?
C119 C124 H124 120.2 . . ?
C220 C219 C224 118.9(6) . . ?
C220 C219 P2 120.2(5) . . ?
C224 C219 P2 120.9(5) . . ?
C418 C417 C416 121.0(6) . . ?
C418 C417 H417 119.5 . . ?
C416 C417 H417 119.5 . . ?
C419 C420 C421 120.1(6) . . ?
C419 C420 H420 119.9 . . ?
C421 C420 H420 119.9 . . ?
C223 C224 C219 119.8(6) . . ?
C223 C224 H224 120.1 . . ?
C219 C224 H224 120.1 . . ?
C206 C201 C202 118.3(6) . . ?
C206 C201 P2 122.0(5) . . ?
C202 C201 P2 119.5(5) . . ?
C304 C305 C306 120.4(6) . . ?
C304 C305 H305 119.8 . . ?
C306 C305 H305 119.8 . . ?
C410 C409 C408 120.7(6) . . ?
C410 C409 H409 119.7 . . ?
C408 C409 H409 119.7 . . ?
C110 C111 C112 119.8(6) . . ?
C110 C111 H111 120.1 . . ?
C112 C111 H111 120.1 . . ?
C111 C110 C109 120.7(6) . . ?
C111 C110 H110 119.7 . . ?
C109 C110 H110 119.7 . . ?
C216 C215 C214 119.0(7) . . ?
C216 C215 H215 120.5 . . ?
C214 C215 H215 120.5 . . ?
C310 C309 C308 119.9(7) . . ?
C310 C309 H309 120.1 . . ?
C308 C309 H309 120.1 . . ?
C407 C408 C409 119.0(6) . . ?
C407 C408 H408 120.5 . . ?
C409 C408 H408 120.5 . . ?
C203 C202 C201 122.0(8) . . ?
C203 C202 H202 119 . . ?
C201 C202 H202 119 . . ?
C107 C108 C109 119.4(6) . . ?
C107 C108 H108 120.3 . . ?
C109 C108 H108 120.3 . . ?
C315 C314 C313 121.3(7) . . ?
C315 C314 H314 119.3 . . ?
C313 C314 H314 119.3 . . ?
C203 C204 C205 120.5(9) . . ?
C203 C204 H204 119.8 . . ?
C205 C204 H204 119.8 . . ?
C318 C313 C314 119.1(6) . . ?
C318 C313 P3 121.4(5) . . ?
C314 C313 P3 119.5(5) . . ?
C422 C421 C420 120.5(6) . . ?
C422 C421 H421 119.8 . . ?
C420 C421 H421 119.8 . . ?
C405 C404 C403 119.2(6) . . ?
C405 C404 H404 120.4 . . ?
C403 C404 H404 120.4 . . ?
C222 C221 C220 121.0(7) . . ?
C222 C221 H221 119.5 . . ?
C220 C221 H221 119.5 . . ?
C103 C104 C105 119.6(7) . . ?
C103 C104 H104 120.2 . . ?
C105 C104 H104 120.2 . . ?
C117 C116 C115 117.3(7) . . ?
C117 C116 H116 121.3 . . ?
C115 C116 H116 121.3 . . ?
C310 C311 C312 120.3(7) . . ?
C310 C311 H311 119.8 . . ?
C312 C311 H311 119.8 . . ?
C316 C315 C314 119.6(8) . . ?
C316 C315 H315 120.2 . . ?
C314 C315 H315 120.2 . . ?
C311 C310 C309 120.4(7) . . ?
C311 C310 H310 119.8 . . ?
C309 C310 H310 119.8 . . ?
C217 C216 C215 120.5(7) . . ?
C217 C216 H216 119.8 . . ?
C215 C216 H216 119.8 . . ?
C110 C109 C108 119.9(7) . . ?
C110 C109 H109 120 . . ?
C108 C109 H109 120 . . ?
C313 C318 C317 118.5(7) . . ?
C313 C318 H318 120.8 . . ?
C317 C318 H318 120.8 . . ?
C105 C106 C101 120.7(7) . . ?
C105 C106 H106 119.7 . . ?
C101 C106 H106 119.7 . . ?
C116 C117 C118 122.9(7) . . ?
C116 C117 H117 118.6 . . ?
C118 C117 H117 118.6 . . ?
C107 C112 C111 120.4(6) . . ?
C107 C112 H112 119.8 . . ?
C111 C112 H112 119.8 . . ?
C322 C321 C320 120.6(8) . . ?
C322 C321 H321 119.7 . . ?
C320 C321 H321 119.7 . . ?
C215 C214 C213 121.2(7) . . ?
C215 C214 H214 119.4 . . ?
C213 C214 H214 119.4 . . ?
C222 C223 C224 121.3(7) . . ?
C222 C223 H223 119.4 . . ?
C224 C223 H223 119.4 . . ?
C204 C203 C202 119.2(9) . . ?
C204 C203 H203 120.4 . . ?
C202 C203 H203 120.4 . . ?
C316 C317 C318 121.2(8) . . ?
C316 C317 H317 119.4 . . ?
C318 C317 H317 119.4 . . ?
C404 C403 C402 121.1(6) . . ?
C404 C403 H403 119.5 . . ?
C402 C403 H403 119.5 . . ?
C211 C210 C209 121.0(7) . . ?
C211 C210 H210 119.5 . . ?
C209 C210 H210 119.5 . . ?
C210 C211 C212 119.7(7) . . ?
C210 C211 H211 120.2 . . ?
C212 C211 H211 120.2 . . ?
C213 C218 C217 118.8(7) . . ?
C213 C218 H218 120.6 . . ?
C217 C218 H218 120.6 . . ?
C304 C303 C302 120.0(6) . . ?
C304 C303 H303 120 . . ?
C302 C303 H303 120 . . ?
C323 C324 C319 118.8(7) . . ?
C323 C324 H324 120.6 . . ?
C319 C324 H324 120.6 . . ?
C317 C316 C315 120.3(8) . . ?
C317 C316 H316 119.8 . . ?
C315 C316 H316 119.8 . . ?
C204 C205 C206 121.1(9) . . ?
C204 C205 H205 119.5 . . ?
C206 C205 H205 119.5 . . ?
C307 C308 C309 119.4(7) . . ?
C307 C308 H308 120.3 . . ?
C309 C308 H308 120.3 . . ?
C210 C209 C208 120.6(7) . . ?
C210 C209 H209 119.7 . . ?
C208 C209 H209 119.7 . . ?
C324 C323 C322 121.2(8) . . ?
C324 C323 H323 119.4 . . ?
C322 C323 H323 119.4 . . ?
C216 C217 C218 121.1(8) . . ?
C216 C217 H217 119.4 . . ?
C218 C217 H217 119.4 . . ?
C201 C206 C205 118.9(8) . . ?
C201 C206 H206 120.5 . . ?
C205 C206 H206 120.5 . . ?
C321 C322 C323 120.0(7) . . ?
C321 C322 H322 120 . . ?
C323 C322 H322 120 . . ?
C209 C208 C207 118.9(7) . . ?
C209 C208 H208 120.6 . . ?
C207 C208 H208 120.6 . . ?
C106 C105 C104 120.8(7) . . ?
C106 C105 H105 119.6 . . ?
C104 C105 H105 119.6 . . ?
Re1 O1 H2 104(4) . . ?
Re1 O1 H1 135(5) . . ?
H2 O1 H1 100(2) . . ?
H1S1 O1S H1S2 98(2) . . ?
H2S2 O2S H2S1 123(7) . . ?
H3S1 O3S H3S2 96(2) . . ?
H4S2 O4S H4S1 99(6) . . ?
H5S2 O5S H5S1 108(6) . . ?
H6S2 O6S H6S1 98(3) . . ?
H7S1 O7S H7S2 94(6) . . ?
H8S2 O8S H8S1 100(3) . . ?

####################################################################### 
# 
# 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-CN_300K
_database_code_depnum_ccdc_archive 'CCDC 2329436'
loop_
_audit_author_name
_audit_author_address
'Michal Liberka'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2024-09-13 deposited with the CCDC.	2024-10-09 downloaded from the CCDC.
;

_audit_creation_date             2022-08-16T10:29:37-00:00
_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         '4(C24 H20 P), C8 H2 N10 O Re2, 7(H2 O)'
_chemical_formula_sum            'C104 H96 N10 O8 P4 Re2'
_chemical_formula_weight         2110.21

#----------------------------------------------------------------------------#
#                   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                   14.238(6)
_cell_length_b                   14.321(6)
_cell_length_c                   25.566(11)
_cell_angle_alpha                103.884(13)
_cell_angle_beta                 103.553(13)
_cell_angle_gamma                92.766(13)
_cell_volume                     4890(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    78643
_cell_measurement_theta_min      2.519
_cell_measurement_theta_max      25.027
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2128

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

_exptl_absorpt_coefficient_mu    2.599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6148
_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  0.1011
_diffrn_reflns_av_unetI/netI     0.0968
_diffrn_reflns_number            78643
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.519
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_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             17247
_reflns_number_gt                10935
_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   mixed

#----------------------------------------------------------------------------#
#                   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)+(0.0569P)²+0.9849P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         17247
_refine_ls_number_parameters     1163
_refine_ls_number_restraints     25
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.1263
_refine_ls_wR_factor_gt          0.1085
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.028
_refine_diff_density_min         -0.967
_refine_diff_density_rms         0.118

# start Validation Reply Form 
_vrf_PLAT306_Re2-CN_300K         
;
RESPONSE: Hydrogen atoms of the solvate water molecules were
not located because of the strong disorder of solvent molecules
at this temperature, demonstrated by the large thermal ellipsoids.
;
# end Validation Reply Form

# start Validation Reply Form 
_vrf_PLAT420_Re2-CN_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 water molecules and 
tetraphenylphosphonium cations.
;
# end Validation Reply Form

# start Validation Reply Form 
_vrf_PLAT910_Re2-CN_300K         
;
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'
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'
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'
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 0.46360(2) 0.33995(2) 0.67967(2) 0.03942(11) Uani 1 1 d . . . A 1
Re2 Re 0.53430(2) 0.71889(2) 0.81203(2) 0.03542(10) Uani 1 1 d . . . A 1
P3 P 0.08264(14) 0.10898(14) 0.37399(8) 0.0368(5) Uani 1 1 d . . . B 1
P2 P 0.08360(14) 0.11586(14) 0.87809(8) 0.0380(5) Uani 1 1 d . . . C 1
P4 P 0.28257(14) 0.62023(14) 0.48401(8) 0.0382(5) Uani 1 1 d . . . D 1
P1 P 0.72736(15) 0.37589(15) 1.01603(8) 0.0418(5) Uani 1 1 d . . . E 1
N2 N 0.5025(5) 0.5636(5) 0.7505(3) 0.0528(19) Uani 1 1 d . . . A 1
C2 C 0.4917(5) 0.4841(6) 0.7258(3) 0.047(2) Uani 1 1 d . . . A 1
C3 C 0.6151(6) 0.3295(6) 0.6933(3) 0.049(2) Uani 1 1 d . . . A 1
N10 N 0.3033(5) 0.6792(5) 0.8038(3) 0.059(2) Uani 1 1 d . . . A 1
C8 C 0.6733(6) 0.6931(6) 0.8007(3) 0.051(2) Uani 1 1 d . . . A 1
N5 N 0.2497(5) 0.3476(5) 0.7035(3) 0.065(2) Uani 1 1 d . . . A 1
C10 C 0.3846(6) 0.6954(5) 0.8064(3) 0.045(2) Uani 1 1 d . . . A 1
C5 C 0.3242(6) 0.3439(5) 0.6935(3) 0.042(2) Uani 1 1 d . . . A 1
N8 N 0.7475(6) 0.6753(6) 0.7923(3) 0.073(2) Uani 1 1 d . . . A 1
N3 N 0.6962(5) 0.3256(5) 0.7006(3) 0.073(2) Uani 1 1 d . . . A 1
N7 N 0.5621(5) 0.8268(5) 0.8570(3) 0.060(2) Uani 1 1 d . . . A 1
C4 C 0.4383(6) 0.1875(6) 0.6537(4) 0.064(3) Uani 1 1 d . . . A 1
N4 N 0.4218(7) 0.1061(6) 0.6411(5) 0.136(5) Uani 1 1 d . . . A 1
N9 N 0.5574(6) 0.5833(8) 0.8986(4) 0.122(4) Uani 1 1 d . . . A 1
C9 C 0.5523(6) 0.6316(7) 0.8691(4) 0.059(3) Uani 1 1 d . . . A 1
N1 N 0.4417(5) 0.3576(5) 0.6166(2) 0.0562(19) Uani 1 1 d . . . A 1
C424 C 0.3206(6) 0.5923(6) 0.5908(3) 0.059(2) Uani 1 1 d . . . D 1
H424 H 0.385457 0.59278 0.589626 0.07 Uiso 1 1 calc R U . D 1
C11 C 0.5008(7) 0.7669(7) 0.7385(4) 0.067(3) Uani 1 1 d . . . A 1
C423 C 0.2936(8) 0.5804(7) 0.6382(4) 0.067(3) Uani 1 1 d . . . D 1
H423 H 0.340817 0.573961 0.668778 0.08 Uiso 1 1 calc R U . D 1
C414 C 0.3358(7) 0.5057(6) 0.3943(3) 0.058(2) Uani 1 1 d . . . D 1
H414 H 0.319971 0.554976 0.376961 0.07 Uiso 1 1 calc R U . D 1
C422 C 0.1997(8) 0.5781(7) 0.6399(4) 0.072(3) Uani 1 1 d . . . D 1
H422 H 0.182319 0.569174 0.671376 0.087 Uiso 1 1 calc R U . D 1
C419 C 0.2501(5) 0.6034(5) 0.5452(3) 0.0393(18) Uani 1 1 d . . . D 1
C122 C 0.8125(9) 0.4253(8) 0.8624(5) 0.084(3) Uani 1 1 d . U . E 1
H122 H 0.829954 0.434476 0.830972 0.101 Uiso 1 1 calc R U . E 1
C207 C 0.0402(6) 0.1919(5) 0.8335(3) 0.0399(19) Uani 1 1 d . . . C 1
C114 C 0.6819(6) 0.4915(6) 1.1080(3) 0.053(2) Uani 1 1 d . . . E 1
H114 H 0.700509 0.442605 1.125197 0.063 Uiso 1 1 calc R U . E 1
C123 C 0.7185(9) 0.4294(7) 0.8652(4) 0.085(4) Uani 1 1 d . . . E 1
H123 H 0.672824 0.441919 0.835832 0.102 Uiso 1 1 calc R U . E 1
C307 C -0.0131(5) 0.0229(5) 0.3753(3) 0.0397(19) Uani 1 1 d . . . B 1
N11 N 0.4818(8) 0.7977(7) 0.7001(4) 0.109(4) Uani 1 1 d . . . A 1
C115 C 0.6495(7) 0.5717(7) 1.1369(4) 0.064(3) Uani 1 1 d . . . E 1
H115 H 0.648073 0.577517 1.173747 0.076 Uiso 1 1 calc R U . E 1
C402 C 0.3988(8) 0.7836(7) 0.5569(4) 0.080(3) Uani 1 1 d . . . D 1
H402 H 0.371017 0.770399 0.584221 0.096 Uiso 1 1 calc R U . D 1
C401 C 0.3708(5) 0.7251(5) 0.5032(3) 0.0402(19) Uani 1 1 d . . . D 1
C103 C 0.5190(7) 0.1765(7) 1.0192(4) 0.074(3) Uani 1 1 d . . . E 1
H103 H 0.48772 0.164385 1.045334 0.089 Uiso 1 1 calc R U . E 1
C415 C 0.3688(7) 0.4238(7) 0.3679(4) 0.066(3) Uani 1 1 d . . . D 1
H415 H 0.375733 0.41803 0.332023 0.08 Uiso 1 1 calc R U . D 1
C213 C -0.0151(6) 0.0361(5) 0.8790(3) 0.0429(19) Uani 1 1 d . . . C 1
C405 C 0.4811(6) 0.8277(7) 0.4781(4) 0.065(3) Uani 1 1 d . . . D 1
H405 H 0.507963 0.842292 0.450858 0.078 Uiso 1 1 calc R U . D 1
C418 C 0.3483(6) 0.4381(7) 0.4736(4) 0.062(3) Uani 1 1 d . . . D 1
H418 H 0.341284 0.442716 0.509398 0.074 Uiso 1 1 calc R U . D 1
C320 C -0.0620(6) 0.1647(6) 0.2968(3) 0.055(2) Uani 1 1 d . . . B 1
H320 H -0.102613 0.112898 0.298215 0.066 Uiso 1 1 calc R U . B 1
C413 C 0.3267(5) 0.5128(5) 0.4494(3) 0.042(2) Uani 1 1 d . . . D 1
C222 C 0.2016(7) 0.3097(7) 1.0540(4) 0.068(3) Uani 1 1 d . . . C 1
H222 H 0.224077 0.348444 1.090212 0.082 Uiso 1 1 calc R U . C 1
C113 C 0.6875(5) 0.4823(5) 1.0535(3) 0.0416(19) Uani 1 1 d . . . E 1
C407 C 0.1762(6) 0.6442(6) 0.4376(3) 0.043(2) Uani 1 1 d . . . D 1
C119 C 0.7608(7) 0.3944(5) 0.9547(3) 0.049(2) Uani 1 1 d . . . E 1
C118 C 0.6579(6) 0.5561(7) 1.0279(3) 0.056(2) Uani 1 1 d . . . E 1
H118 H 0.659824 0.551171 0.991227 0.067 Uiso 1 1 calc R U . E 1
C406 C 0.4146(6) 0.7462(6) 0.4643(3) 0.054(2) Uani 1 1 d . . . D 1
H406 H 0.399514 0.705518 0.428448 0.064 Uiso 1 1 calc R U . D 1
C102 C 0.5858(6) 0.2566(6) 1.0325(4) 0.057(2) Uani 1 1 d . . . E 1
H102 H 0.597953 0.299512 1.067567 0.069 Uiso 1 1 calc R U . E 1
C416 C 0.3918(6) 0.3502(7) 0.3925(4) 0.065(3) Uani 1 1 d . . . D 1
H416 H 0.415198 0.295912 0.373862 0.078 Uiso 1 1 calc R U . D 1
C304 C 0.1945(7) 0.3131(7) 0.5477(4) 0.061(3) Uani 1 1 d . . . B 1
H304 H 0.217549 0.355213 0.582961 0.073 Uiso 1 1 calc R U . B 1
C319 C 0.0345(6) 0.1820(5) 0.3281(3) 0.0408(19) Uani 1 1 d . . . B 1
C301 C 0.1291(5) 0.1891(5) 0.4422(3) 0.0379(18) Uani 1 1 d . . . B 1
C410 C 0.0026(6) 0.6798(8) 0.3721(4) 0.064(3) Uani 1 1 d . . . D 1
H410 H -0.054924 0.691745 0.349844 0.077 Uiso 1 1 calc R U . D 1
C107 C 0.8330(6) 0.3469(6) 1.0611(3) 0.046(2) Uani 1 1 d . . . E 1
C120 C 0.8571(7) 0.3933(6) 0.9517(4) 0.062(3) Uani 1 1 d . . . E 1
H120 H 0.904809 0.382784 0.980801 0.074 Uiso 1 1 calc R U . E 1
C411 C 0.0304(6) 0.5899(7) 0.3636(4) 0.064(3) Uani 1 1 d . . . D 1
H411 H -0.008841 0.539797 0.33564 0.077 Uiso 1 1 calc R U . D 1
C121 C 0.8808(8) 0.4081(7) 0.9044(5) 0.083(3) Uani 1 1 d . . . E 1
H121 H 0.944744 0.406142 0.901654 0.099 Uiso 1 1 calc R U . E 1
C212 C -0.0552(6) 0.1754(6) 0.7995(3) 0.052(2) Uani 1 1 d . . . C 1
H212 H -0.096963 0.122815 0.798793 0.062 Uiso 1 1 calc R U . C 1
C412 C 0.1179(6) 0.5705(6) 0.3962(3) 0.057(2) Uani 1 1 d . . . D 1
H412 H 0.136141 0.508145 0.389748 0.068 Uiso 1 1 calc R U . D 1
C101 C 0.6353(6) 0.2744(6) 0.9947(3) 0.050(2) Uani 1 1 d . . . E 1
C306 C 0.2129(6) 0.1740(6) 0.4779(3) 0.054(2) Uani 1 1 d . . . B 1
H306 H 0.248031 0.123152 0.466702 0.065 Uiso 1 1 calc R U . B 1
C220 C 0.0893(6) 0.2736(6) 0.9649(4) 0.058(2) Uani 1 1 d . . . C 1
H220 H 0.035891 0.289218 0.941028 0.07 Uiso 1 1 calc R U . C 1
C302 C 0.0791(6) 0.2677(6) 0.4600(3) 0.057(2) Uani 1 1 d . . . B 1
H302 H 0.023472 0.279354 0.435985 0.069 Uiso 1 1 calc R U . B 1
C312 C -0.0450(6) -0.0560(6) 0.3309(4) 0.053(2) Uani 1 1 d . . . B 1
H312 H -0.015025 -0.06606 0.301622 0.063 Uiso 1 1 calc R U . B 1
C124 C 0.6896(7) 0.4151(7) 0.9118(3) 0.072(3) Uani 1 1 d . . . E 1
H124 H 0.625732 0.419071 0.914283 0.086 Uiso 1 1 calc R U . E 1
C219 C 0.1334(5) 0.1919(5) 0.9466(3) 0.0382(18) Uani 1 1 d . . . C 1
C417 C 0.3800(7) 0.3573(7) 0.4457(4) 0.075(3) Uani 1 1 d . . . D 1
H417 H 0.393667 0.306698 0.462243 0.09 Uiso 1 1 calc R U . D 1
C420 C 0.1543(6) 0.5999(6) 0.5478(3) 0.050(2) Uani 1 1 d . . . D 1
H420 H 0.10618 0.604799 0.517258 0.06 Uiso 1 1 calc R U . D 1
C224 C 0.2129(6) 0.1718(6) 0.9829(4) 0.059(2) Uani 1 1 d . . . C 1
H224 H 0.244641 0.118243 0.971496 0.071 Uiso 1 1 calc R U . C 1
C201 C 0.1748(6) 0.0448(6) 0.8565(3) 0.050(2) Uani 1 1 d . . . C 1
C305 C 0.2434(7) 0.2371(7) 0.5312(4) 0.072(3) Uani 1 1 d . . . B 1
H305 H 0.298631 0.226587 0.555942 0.086 Uiso 1 1 calc R U . B 1
C409 C 0.0598(7) 0.7539(7) 0.4139(4) 0.068(3) Uani 1 1 d . . . D 1
H409 H 0.040234 0.815796 0.420334 0.082 Uiso 1 1 calc R U . D 1
C111 C 0.9787(6) 0.3955(7) 1.1357(4) 0.065(3) Uani 1 1 d . . . E 1
H111 H 1.018597 0.44386 1.164471 0.078 Uiso 1 1 calc R U . E 1
C110 C 1.0035(7) 0.3055(8) 1.1258(4) 0.068(3) Uani 1 1 d . . . E 1
H110 H 1.060422 0.291572 1.147667 0.081 Uiso 1 1 calc R U . E 1
C215 C -0.1328(7) -0.1025(7) 0.8315(4) 0.070(3) Uani 1 1 d . . . C 1
H215 H -0.157139 -0.155554 0.801148 0.084 Uiso 1 1 calc R U . C 1
C309 C -0.1275(9) -0.0294(9) 0.4189(5) 0.108(4) Uani 1 1 d . . . B 1
H309 H -0.155506 -0.021421 0.448864 0.13 Uiso 1 1 calc R U . B 1
C408 C 0.1472(6) 0.7366(6) 0.4468(3) 0.055(2) Uani 1 1 d . . . D 1
H408 H 0.185904 0.786957 0.474825 0.066 Uiso 1 1 calc R U . D 1
C202 C 0.1971(7) -0.0338(7) 0.8780(4) 0.079(3) Uani 1 1 d . . . C 1
H202 H 0.162337 -0.0519 0.901174 0.095 Uiso 1 1 calc R U . C 1
C108 C 0.8568(7) 0.2530(6) 1.0502(4) 0.061(2) Uani 1 1 d . . . E 1
H108 H 0.816314 0.204172 1.022042 0.073 Uiso 1 1 calc R U . E 1
C314 C 0.2020(6) -0.0359(6) 0.3726(4) 0.065(3) Uani 1 1 d . . . B 1
H314 H 0.1672 -0.05632 0.395235 0.078 Uiso 1 1 calc R U . B 1
C204 C 0.3224(10) -0.0590(12) 0.8302(7) 0.138(7) Uani 1 1 d . . . C 1
H204 H 0.371953 -0.094336 0.82093 0.166 Uiso 1 1 calc R U . C 1
C313 C 0.1771(6) 0.0432(6) 0.3529(3) 0.046(2) Uani 1 1 d . . . B 1
C421 C 0.1288(7) 0.5892(7) 0.5950(4) 0.067(3) Uani 1 1 d . . . D 1
H421 H 0.064312 0.589309 0.596693 0.081 Uiso 1 1 calc R U . D 1
C404 C 0.5078(7) 0.8866(7) 0.5306(4) 0.071(3) Uani 1 1 d . . . D 1
H404 H 0.551609 0.941772 0.539472 0.085 Uiso 1 1 calc R U . D 1
C221 C 0.1246(7) 0.3319(7) 1.0187(4) 0.066(3) Uani 1 1 d . . . C 1
H221 H 0.094986 0.386821 1.030529 0.079 Uiso 1 1 calc R U . C 1
C104 C 0.4994(9) 0.1163(9) 0.9681(5) 0.112(5) Uani 1 1 d . . . E 1
H104 H 0.454475 0.061926 0.958967 0.135 Uiso 1 1 calc R U . E 1
C116 C 0.6190(7) 0.6436(7) 1.1116(4) 0.068(3) Uani 1 1 d . . . E 1
H116 H 0.59415 0.696274 1.130767 0.082 Uiso 1 1 calc R U . E 1
C311 C -0.1207(7) -0.1204(7) 0.3290(4) 0.065(3) Uani 1 1 d . . . B 1
H311 H -0.14414 -0.17244 0.29801 0.079 Uiso 1 1 calc R U . B 1
C315 C 0.2781(8) -0.0859(8) 0.3595(5) 0.087(4) Uani 1 1 d . . . B 1
H315 H 0.294191 -0.139195 0.373107 0.104 Uiso 1 1 calc R U . B 1
C310 C -0.1612(8) -0.1075(8) 0.3728(6) 0.092(4) Uani 1 1 d . . . B 1
H310 H -0.212081 -0.151518 0.37188 0.111 Uiso 1 1 calc R U . B 1
C216 C -0.1783(8) -0.0807(8) 0.8739(5) 0.105(4) Uani 1 1 d . . . C 1
H216 H -0.23379 -0.119822 0.871812 0.126 Uiso 1 1 calc R U . C 1
C109 C 0.9450(7) 0.2328(7) 1.0832(4) 0.074(3) Uani 1 1 d . . . E 1
H109 H 0.963281 0.170474 1.076095 0.088 Uiso 1 1 calc R U . E 1
C318 C 0.2288(7) 0.0713(7) 0.3193(4) 0.071(3) Uani 1 1 d . . . B 1
H318 H 0.212202 0.123795 0.304902 0.086 Uiso 1 1 calc R U . B 1
C106 C 0.6127(9) 0.2149(8) 0.9423(5) 0.110(5) Uani 1 1 d . . . E 1
H106 H 0.642269 0.228391 0.915676 0.132 Uiso 1 1 calc R U . E 1
C117 C 0.6252(7) 0.6377(7) 1.0585(5) 0.075(3) Uani 1 1 d . . . E 1
H117 H 0.607708 0.688049 1.042353 0.09 Uiso 1 1 calc R U . E 1
C112 C 0.8942(6) 0.4179(6) 1.1035(3) 0.055(2) Uani 1 1 d . . . E 1
H112 H 0.878556 0.481286 1.110624 0.066 Uiso 1 1 calc R U . E 1
C321 C -0.0964(8) 0.2250(8) 0.2640(4) 0.074(3) Uani 1 1 d . . . B 1
H321 H -0.161178 0.214227 0.24382 0.089 Uiso 1 1 calc R U . B 1
C214 C -0.0510(6) -0.0451(6) 0.8343(4) 0.055(2) Uani 1 1 d . . . C 1
H214 H -0.018969 -0.060372 0.806068 0.066 Uiso 1 1 calc R U . C 1
C223 C 0.2458(8) 0.2311(8) 1.0365(4) 0.084(3) Uani 1 1 d . . . C 1
H223 H 0.299299 0.216533 1.060774 0.101 Uiso 1 1 calc R U . C 1
C203 C 0.2719(9) -0.0850(9) 0.8644(5) 0.103(4) Uani 1 1 d . . . C 1
H203 H 0.287608 -0.137567 0.878877 0.124 Uiso 1 1 calc R U . C 1
C317 C 0.3053(8) 0.0225(10) 0.3066(5) 0.103(4) Uani 1 1 d . . . B 1
H317 H 0.341025 0.043055 0.284419 0.124 Uiso 1 1 calc R U . B 1
C403 C 0.4683(9) 0.8620(7) 0.5698(5) 0.098(4) Uani 1 1 d . . . D 1
H403 H 0.488812 0.89929 0.606463 0.118 Uiso 1 1 calc R U . D 1
C210 C -0.0249(10) 0.3142(8) 0.7672(4) 0.076(3) Uani 1 1 d . . . C 1
H210 H -0.046897 0.355178 0.744762 0.091 Uiso 1 1 calc R U . C 1
C211 C -0.0861(8) 0.2382(7) 0.7672(4) 0.068(3) Uani 1 1 d . . . C 1
H211 H -0.149606 0.228438 0.74519 0.082 Uiso 1 1 calc R U . C 1
C218 C -0.0605(8) 0.0551(7) 0.9208(4) 0.096(4) Uani 1 1 d . . . C 1
H218 H -0.035679 0.107922 0.951242 0.115 Uiso 1 1 calc R U . C 1
C303 C 0.1122(7) 0.3277(7) 0.5129(4) 0.069(3) Uani 1 1 d . . . B 1
H303 H 0.07769 0.37866 0.524814 0.083 Uiso 1 1 calc R U . B 1
C324 C 0.0946(7) 0.2602(6) 0.3254(4) 0.063(3) Uani 1 1 d . . . B 1
H324 H 0.158825 0.273771 0.346376 0.075 Uiso 1 1 calc R U . B 1
C316 C 0.3284(9) -0.0561(10) 0.3267(6) 0.105(5) Uani 1 1 d . . . B 1
H316 H 0.379269 -0.08943 0.317641 0.126 Uiso 1 1 calc R U . B 1
C205 C 0.3009(10) 0.0180(11) 0.8096(7) 0.141(7) Uani 1 1 d . . . C 1
H205 H 0.336554 0.036184 0.786822 0.169 Uiso 1 1 calc R U . C 1
C308 C -0.0520(7) 0.0370(7) 0.4203(4) 0.074(3) Uani 1 1 d . . . B 1
H308 H -0.028534 0.089571 0.451008 0.088 Uiso 1 1 calc R U . B 1
C209 C 0.0671(9) 0.3309(7) 0.7992(4) 0.076(3) Uani 1 1 d . . . C 1
H209 H 0.107982 0.383381 0.798914 0.092 Uiso 1 1 calc R U . C 1
C323 C 0.0549(9) 0.3173(7) 0.2901(5) 0.081(3) Uani 1 1 d . . . B 1
H323 H 0.094288 0.368646 0.287274 0.097 Uiso 1 1 calc R U . B 1
C217 C -0.1445(10) -0.0030(10) 0.9195(5) 0.135(6) Uani 1 1 d . . . C 1
H217 H -0.175662 0.010719 0.948202 0.162 Uiso 1 1 calc R U . C 1
C206 C 0.2265(7) 0.0696(7) 0.8221(5) 0.081(3) Uani 1 1 d . . . C 1
H206 H 0.211273 0.121743 0.8071 0.097 Uiso 1 1 calc R U . C 1
C322 C -0.0381(11) 0.3005(9) 0.2602(4) 0.093(4) Uani 1 1 d . . . B 1
H322 H -0.062491 0.339624 0.237103 0.112 Uiso 1 1 calc R U . B 1
C208 C 0.1013(7) 0.2699(6) 0.8328(3) 0.058(2) Uani 1 1 d . . . C 1
H208 H 0.164913 0.281447 0.854634 0.07 Uiso 1 1 calc R U . C 1
C105 C 0.5454(11) 0.1340(10) 0.9286(5) 0.150(7) Uani 1 1 d . . . E 1
H105 H 0.531156 0.09189 0.893236 0.18 Uiso 1 1 calc R U . E 1
O1 O 0.4970(5) 0.3131(6) 0.7746(3) 0.102(3) Uani 1 1 d D . . A 1
H1 H 0.4975(5) 0.3621(11) 0.8088(8) 0.122 Uiso 1 1 d DR U . A 1
H2 H 0.5540(13) 0.2740(10) 0.7810(3) 0.122 Uiso 1 1 d R U . A 1
O1S O 0.3414(14) 0.1846(14) 0.7657(8) 0.198(8) Uani 0.6 1 d . U P F 2
O2S O 0.3941(12) -0.0170(12) 0.7001(6) 0.274(7) Uani 1 1 d . U . G 2
O3S O 0.2989(12) -0.0170(10) 0.5156(6) 0.238(7) Uani 0.85 1 d . . P H 2
O4S O 0.1605(4) 0.5093(4) 0.7586(2) 0.0602(16) Uani 1 1 d . . . I 2
O5S O 0.8329(4) 0.5050(4) 0.7448(3) 0.0703(18) Uani 1 1 d . . . J 2
O6S O 0.2791(19) -0.157(2) 0.6685(11) 0.203(11) Uani 0.45 1 d . U P K 2
O7S O 0.6387(8) 0.1932(7) 0.8062(4) 0.169(4) Uani 1 1 d . . . L 2
O8S O 0.5564(9) 0.0094(7) 0.7929(6) 0.226(7) Uani 1 1 d . . . M 2



#----------------------------------------------------------------------------#
#                   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 1.651(6) . ?
Re1 C2 2.085(9) . ?
Re1 C5 2.097(8) . ?
Re1 C4 2.110(9) . ?
Re1 C3 2.122(9) . ?
Re1 O1 2.487(6) . ?
Re2 N7 1.656(6) . ?
Re2 C8 2.104(9) . ?
Re2 C10 2.107(9) . ?
Re2 C11 2.113(9) . ?
Re2 C9 2.120(9) . ?
Re2 N2 2.349(7) . ?
P3 C313 1.791(8) . ?
P3 C319 1.794(7) . ?
P3 C301 1.794(7) . ?
P3 C307 1.805(8) . ?
P2 C213 1.776(8) . ?
P2 C219 1.784(8) . ?
P2 C207 1.788(8) . ?
P2 C201 1.795(8) . ?
P4 C407 1.795(7) . ?
P4 C419 1.796(7) . ?
P4 C413 1.801(8) . ?
P4 C401 1.802(8) . ?
P1 C113 1.789(8) . ?
P1 C101 1.797(8) . ?
P1 C107 1.800(8) . ?
P1 C119 1.814(8) . ?
N2 C2 1.144(9) . ?
C3 N3 1.131(9) . ?
N10 C10 1.153(9) . ?
C8 N8 1.153(10) . ?
N5 C5 1.148(9) . ?
C4 N4 1.129(10) . ?
N9 C9 1.131(10) . ?
C424 C419 1.395(10) . ?
C424 C423 1.400(11) . ?
C424 H424 0.93 . ?
C11 N11 1.153(10) . ?
C423 C422 1.347(12) . ?
C423 H423 0.93 . ?
C414 C415 1.369(11) . ?
C414 C413 1.423(10) . ?
C414 H414 0.93 . ?
C422 C421 1.386(12) . ?
C422 H422 0.93 . ?
C419 C420 1.381(10) . ?
C122 C121 1.350(13) . ?
C122 C123 1.359(14) . ?
C122 H122 0.93 . ?
C207 C208 1.389(10) . ?
C207 C212 1.405(10) . ?
C114 C115 1.371(11) . ?
C114 C113 1.390(10) . ?
C114 H114 0.93 . ?
C123 C124 1.405(12) . ?
C123 H123 0.93 . ?
C307 C312 1.366(10) . ?
C307 C308 1.367(11) . ?
C115 C116 1.378(12) . ?
C115 H115 0.93 . ?
C402 C401 1.380(11) . ?
C402 C403 1.383(12) . ?
C402 H402 0.93 . ?
C401 C406 1.373(10) . ?
C103 C104 1.338(13) . ?
C103 C102 1.375(11) . ?
C103 H103 0.93 . ?
C415 C416 1.368(12) . ?
C415 H415 0.93 . ?
C213 C218 1.356(11) . ?
C213 C214 1.395(10) . ?
C405 C404 1.357(12) . ?
C405 C406 1.387(11) . ?
C405 H405 0.93 . ?
C418 C417 1.364(12) . ?
C418 C413 1.372(10) . ?
C418 H418 0.93 . ?
C320 C321 1.374(11) . ?
C320 C319 1.395(10) . ?
C320 H320 0.93 . ?
C222 C223 1.350(13) . ?
C222 C221 1.351(12) . ?
C222 H222 0.93 . ?
C113 C118 1.404(10) . ?
C407 C412 1.375(10) . ?
C407 C408 1.388(10) . ?
C119 C120 1.393(11) . ?
C119 C124 1.407(11) . ?
C118 C117 1.405(12) . ?
C118 H118 0.93 . ?
C406 H406 0.93 . ?
C102 C101 1.383(10) . ?
C102 H102 0.93 . ?
C416 C417 1.388(12) . ?
C416 H416 0.93 . ?
C304 C305 1.356(12) . ?
C304 C303 1.355(11) . ?
C304 H304 0.93 . ?
C319 C324 1.402(11) . ?
C301 C306 1.382(10) . ?
C301 C302 1.402(10) . ?
C410 C411 1.349(12) . ?
C410 C409 1.378(12) . ?
C410 H410 0.93 . ?
C107 C108 1.383(11) . ?
C107 C112 1.382(10) . ?
C120 C121 1.388(11) . ?
C120 H120 0.93 . ?
C411 C412 1.407(11) . ?
C411 H411 0.93 . ?
C121 H121 0.93 . ?
C212 C211 1.383(11) . ?
C212 H212 0.93 . ?
C412 H412 0.93 . ?
C101 C106 1.361(12) . ?
C306 C305 1.399(11) . ?
C306 H306 0.93 . ?
C220 C219 1.389(10) . ?
C220 C221 1.388(11) . ?
C220 H220 0.93 . ?
C302 C303 1.376(11) . ?
C302 H302 0.93 . ?
C312 C311 1.369(11) . ?
C312 H312 0.93 . ?
C124 H124 0.93 . ?
C219 C224 1.377(10) . ?
C417 H417 0.93 . ?
C420 C421 1.378(11) . ?
C420 H420 0.93 . ?
C224 C223 1.385(11) . ?
C224 H224 0.93 . ?
C201 C206 1.367(12) . ?
C201 C202 1.384(12) . ?
C305 H305 0.93 . ?
C409 C408 1.399(11) . ?
C409 H409 0.93 . ?
C111 C110 1.334(12) . ?
C111 C112 1.389(11) . ?
C111 H111 0.93 . ?
C110 C109 1.382(12) . ?
C110 H110 0.93 . ?
C215 C216 1.372(13) . ?
C215 C214 1.370(11) . ?
C215 H215 0.93 . ?
C309 C310 1.387(14) . ?
C309 C308 1.388(12) . ?
C309 H309 0.93 . ?
C408 H408 0.93 . ?
C202 C203 1.384(14) . ?
C202 H202 0.93 . ?
C108 C109 1.423(12) . ?
C108 H108 0.93 . ?
C314 C313 1.376(11) . ?
C314 C315 1.389(13) . ?
C314 H314 0.93 . ?
C204 C205 1.35(2) . ?
C204 C203 1.360(19) . ?
C204 H204 0.93 . ?
C313 C318 1.368(11) . ?
C421 H421 0.93 . ?
C404 C403 1.364(13) . ?
C404 H404 0.93 . ?
C221 H221 0.93 . ?
C104 C105 1.389(15) . ?
C104 H104 0.93 . ?
C116 C117 1.364(12) . ?
C116 H116 0.93 . ?
C311 C310 1.352(13) . ?
C311 H311 0.93 . ?
C315 C316 1.349(16) . ?
C315 H315 0.93 . ?
C310 H310 0.93 . ?
C216 C217 1.375(14) . ?
C216 H216 0.93 . ?
C109 H109 0.93 . ?
C318 C317 1.383(13) . ?
C318 H318 0.93 . ?
C106 C105 1.387(14) . ?
C106 H106 0.93 . ?
C117 H117 0.93 . ?
C112 H112 0.93 . ?
C321 C322 1.368(14) . ?
C321 H321 0.93 . ?
C214 H214 0.93 . ?
C223 H223 0.93 . ?
C203 H203 0.93 . ?
C317 C316 1.370(16) . ?
C317 H317 0.93 . ?
C403 H403 0.93 . ?
C210 C209 1.349(13) . ?
C210 C211 1.361(13) . ?
C210 H210 0.93 . ?
C211 H211 0.93 . ?
C218 C217 1.413(13) . ?
C218 H218 0.93 . ?
C303 H303 0.93 . ?
C324 C323 1.401(13) . ?
C324 H324 0.93 . ?
C316 H316 0.93 . ?
C205 C206 1.376(14) . ?
C205 H205 0.93 . ?
C308 H308 0.93 . ?
C209 C208 1.393(12) . ?
C209 H209 0.93 . ?
C323 C322 1.342(14) . ?
C323 H323 0.93 . ?
C217 H217 0.93 . ?
C206 H206 0.93 . ?
C322 H322 0.93 . ?
C208 H208 0.93 . ?
C105 H105 0.93 . ?
O1 H1 0.98(2) . ?
O1 H2 1.01(2) . ?

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 C2 98.6(3) . . ?
N1 Re1 C5 100.6(3) . . ?
C2 Re1 C5 86.6(3) . . ?
N1 Re1 C4 96.4(4) . . ?
C2 Re1 C4 165.0(4) . . ?
C5 Re1 C4 89.2(3) . . ?
N1 Re1 C3 98.8(3) . . ?
C2 Re1 C3 90.1(3) . . ?
C5 Re1 C3 160.6(3) . . ?
C4 Re1 C3 89.1(3) . . ?
N1 Re1 O1 179.8(3) . . ?
C2 Re1 O1 81.5(3) . . ?
C5 Re1 O1 79.6(3) . . ?
C4 Re1 O1 83.6(3) . . ?
C3 Re1 O1 81.0(3) . . ?
N7 Re2 C8 99.2(3) . . ?
N7 Re2 C10 100.4(3) . . ?
C8 Re2 C10 160.2(3) . . ?
N7 Re2 C11 97.5(4) . . ?
C8 Re2 C11 90.1(3) . . ?
C10 Re2 C11 89.5(3) . . ?
N7 Re2 C9 99.0(4) . . ?
C8 Re2 C9 89.3(3) . . ?
C10 Re2 C9 85.5(3) . . ?
C11 Re2 C9 163.4(4) . . ?
N7 Re2 N2 177.1(3) . . ?
C8 Re2 N2 78.4(3) . . ?
C10 Re2 N2 81.9(3) . . ?
C11 Re2 N2 84.3(3) . . ?
C9 Re2 N2 79.3(3) . . ?
C313 P3 C319 112.3(4) . . ?
C313 P3 C301 110.0(3) . . ?
C319 P3 C301 107.1(3) . . ?
C313 P3 C307 108.1(4) . . ?
C319 P3 C307 109.7(4) . . ?
C301 P3 C307 109.6(4) . . ?
C213 P2 C219 109.2(4) . . ?
C213 P2 C207 109.4(4) . . ?
C219 P2 C207 107.7(4) . . ?
C213 P2 C201 108.4(4) . . ?
C219 P2 C201 109.3(4) . . ?
C207 P2 C201 112.9(4) . . ?
C407 P4 C419 108.4(4) . . ?
C407 P4 C413 109.1(4) . . ?
C419 P4 C413 110.5(3) . . ?
C407 P4 C401 107.5(3) . . ?
C419 P4 C401 109.3(3) . . ?
C413 P4 C401 112.1(3) . . ?
C113 P1 C101 111.6(4) . . ?
C113 P1 C107 108.3(4) . . ?
C101 P1 C107 108.4(4) . . ?
C113 P1 C119 111.7(4) . . ?
C101 P1 C119 108.6(4) . . ?
C107 P1 C119 108.2(4) . . ?
C2 N2 Re2 172.1(7) . . ?
N2 C2 Re1 176.8(7) . . ?
N3 C3 Re1 178.8(8) . . ?
N8 C8 Re2 176.8(8) . . ?
N10 C10 Re2 177.4(7) . . ?
N5 C5 Re1 177.1(7) . . ?
N4 C4 Re1 177.1(10) . . ?
N9 C9 Re2 176.7(8) . . ?
C419 C424 C423 119.9(8) . . ?
C419 C424 H424 120 . . ?
C423 C424 H424 120 . . ?
N11 C11 Re2 176.4(9) . . ?
C422 C423 C424 120.4(9) . . ?
C422 C423 H423 119.8 . . ?
C424 C423 H423 119.8 . . ?
C415 C414 C413 117.6(8) . . ?
C415 C414 H414 121.2 . . ?
C413 C414 H414 121.2 . . ?
C423 C422 C421 120.3(9) . . ?
C423 C422 H422 119.8 . . ?
C421 C422 H422 119.8 . . ?
C420 C419 C424 118.4(7) . . ?
C420 C419 P4 120.6(6) . . ?
C424 C419 P4 121.0(6) . . ?
C121 C122 C123 121.1(10) . . ?
C121 C122 H122 119.4 . . ?
C123 C122 H122 119.4 . . ?
C208 C207 C212 118.9(7) . . ?
C208 C207 P2 119.7(6) . . ?
C212 C207 P2 121.4(6) . . ?
C115 C114 C113 121.0(8) . . ?
C115 C114 H114 119.5 . . ?
C113 C114 H114 119.5 . . ?
C122 C123 C124 120.8(10) . . ?
C122 C123 H123 119.6 . . ?
C124 C123 H123 119.6 . . ?
C312 C307 C308 121.2(8) . . ?
C312 C307 P3 118.7(6) . . ?
C308 C307 P3 120.0(6) . . ?
C114 C115 C116 120.2(9) . . ?
C114 C115 H115 119.9 . . ?
C116 C115 H115 119.9 . . ?
C401 C402 C403 119.6(8) . . ?
C401 C402 H402 120.2 . . ?
C403 C402 H402 120.2 . . ?
C406 C401 C402 118.4(8) . . ?
C406 C401 P4 119.8(6) . . ?
C402 C401 P4 121.8(6) . . ?
C104 C103 C102 119.3(10) . . ?
C104 C103 H103 120.3 . . ?
C102 C103 H103 120.3 . . ?
C414 C415 C416 122.1(9) . . ?
C414 C415 H415 118.9 . . ?
C416 C415 H415 118.9 . . ?
C218 C213 C214 118.8(8) . . ?
C218 C213 P2 121.3(7) . . ?
C214 C213 P2 119.8(6) . . ?
C404 C405 C406 121.5(9) . . ?
C404 C405 H405 119.2 . . ?
C406 C405 H405 119.2 . . ?
C417 C418 C413 120.5(9) . . ?
C417 C418 H418 119.8 . . ?
C413 C418 H418 119.8 . . ?
C321 C320 C319 119.2(9) . . ?
C321 C320 H320 120.4 . . ?
C319 C320 H320 120.4 . . ?
C418 C413 C414 120.1(8) . . ?
C418 C413 P4 122.2(6) . . ?
C414 C413 P4 117.7(6) . . ?
C223 C222 C221 119.7(9) . . ?
C223 C222 H222 120.1 . . ?
C221 C222 H222 120.1 . . ?
C114 C113 C118 118.8(8) . . ?
C114 C113 P1 120.3(6) . . ?
C118 C113 P1 120.8(6) . . ?
C412 C407 C408 119.2(7) . . ?
C412 C407 P4 120.9(6) . . ?
C408 C407 P4 119.6(6) . . ?
C120 C119 C124 120.4(8) . . ?
C120 C119 P1 120.1(6) . . ?
C124 C119 P1 119.4(7) . . ?
C113 C118 C117 119.0(8) . . ?
C113 C118 H118 120.5 . . ?
C117 C118 H118 120.5 . . ?
C401 C406 C405 120.4(8) . . ?
C401 C406 H406 119.8 . . ?
C405 C406 H406 119.8 . . ?
C103 C102 C101 121.3(9) . . ?
C103 C102 H102 119.4 . . ?
C101 C102 H102 119.4 . . ?
C415 C416 C417 119.4(9) . . ?
C415 C416 H416 120.3 . . ?
C417 C416 H416 120.3 . . ?
C305 C304 C303 120.0(8) . . ?
C305 C304 H304 120 . . ?
C303 C304 H304 120 . . ?
C320 C319 C324 119.5(8) . . ?
C320 C319 P3 121.5(6) . . ?
C324 C319 P3 118.9(7) . . ?
C306 C301 C302 119.3(7) . . ?
C306 C301 P3 121.2(6) . . ?
C302 C301 P3 119.6(6) . . ?
C411 C410 C409 119.6(8) . . ?
C411 C410 H410 120.2 . . ?
C409 C410 H410 120.2 . . ?
C108 C107 C112 119.6(8) . . ?
C108 C107 P1 118.9(6) . . ?
C112 C107 P1 121.3(6) . . ?
C121 C120 C119 118.9(9) . . ?
C121 C120 H120 120.5 . . ?
C119 C120 H120 120.5 . . ?
C410 C411 C412 121.1(9) . . ?
C410 C411 H411 119.4 . . ?
C412 C411 H411 119.4 . . ?
C122 C121 C120 120.9(10) . . ?
C122 C121 H121 119.5 . . ?
C120 C121 H121 119.5 . . ?
C211 C212 C207 119.1(9) . . ?
C211 C212 H212 120.5 . . ?
C207 C212 H212 120.5 . . ?
C407 C412 C411 119.8(8) . . ?
C407 C412 H412 120.1 . . ?
C411 C412 H412 120.1 . . ?
C106 C101 C102 119.2(8) . . ?
C106 C101 P1 121.6(7) . . ?
C102 C101 P1 119.2(6) . . ?
C301 C306 C305 118.4(8) . . ?
C301 C306 H306 120.8 . . ?
C305 C306 H306 120.8 . . ?
C219 C220 C221 120.2(8) . . ?
C219 C220 H220 119.9 . . ?
C221 C220 H220 119.9 . . ?
C303 C302 C301 120.1(8) . . ?
C303 C302 H302 120 . . ?
C301 C302 H302 120 . . ?
C307 C312 C311 120.5(9) . . ?
C307 C312 H312 119.8 . . ?
C311 C312 H312 119.8 . . ?
C123 C124 C119 117.7(10) . . ?
C123 C124 H124 121.2 . . ?
C119 C124 H124 121.2 . . ?
C224 C219 C220 118.1(8) . . ?
C224 C219 P2 122.7(6) . . ?
C220 C219 P2 119.2(6) . . ?
C418 C417 C416 120.2(9) . . ?
C418 C417 H417 119.9 . . ?
C416 C417 H417 119.9 . . ?
C421 C420 C419 121.0(8) . . ?
C421 C420 H420 119.5 . . ?
C419 C420 H420 119.5 . . ?
C219 C224 C223 120.2(9) . . ?
C219 C224 H224 119.9 . . ?
C223 C224 H224 119.9 . . ?
C206 C201 C202 119.4(9) . . ?
C206 C201 P2 121.6(7) . . ?
C202 C201 P2 118.9(7) . . ?
C304 C305 C306 121.7(9) . . ?
C304 C305 H305 119.2 . . ?
C306 C305 H305 119.2 . . ?
C410 C409 C408 120.3(9) . . ?
C410 C409 H409 119.8 . . ?
C408 C409 H409 119.8 . . ?
C110 C111 C112 120.8(9) . . ?
C110 C111 H111 119.6 . . ?
C112 C111 H111 119.6 . . ?
C111 C110 C109 120.3(9) . . ?
C111 C110 H110 119.9 . . ?
C109 C110 H110 119.9 . . ?
C216 C215 C214 119.2(9) . . ?
C216 C215 H215 120.4 . . ?
C214 C215 H215 120.4 . . ?
C310 C309 C308 119.9(10) . . ?
C310 C309 H309 120 . . ?
C308 C309 H309 120 . . ?
C407 C408 C409 119.9(8) . . ?
C407 C408 H408 120 . . ?
C409 C408 H408 120 . . ?
C201 C202 C203 119.2(11) . . ?
C201 C202 H202 120.4 . . ?
C203 C202 H202 120.4 . . ?
C107 C108 C109 118.3(8) . . ?
C107 C108 H108 120.8 . . ?
C109 C108 H108 120.8 . . ?
C313 C314 C315 121.2(10) . . ?
C313 C314 H314 119.4 . . ?
C315 C314 H314 119.4 . . ?
C205 C204 C203 120.1(13) . . ?
C205 C204 H204 119.9 . . ?
C203 C204 H204 119.9 . . ?
C318 C313 C314 118.4(8) . . ?
C318 C313 P3 122.1(7) . . ?
C314 C313 P3 119.5(7) . . ?
C420 C421 C422 119.8(9) . . ?
C420 C421 H421 120.1 . . ?
C422 C421 H421 120.1 . . ?
C405 C404 C403 117.7(9) . . ?
C405 C404 H404 121.2 . . ?
C403 C404 H404 121.2 . . ?
C222 C221 C220 120.6(9) . . ?
C222 C221 H221 119.7 . . ?
C220 C221 H221 119.7 . . ?
C103 C104 C105 120.8(11) . . ?
C103 C104 H104 119.6 . . ?
C105 C104 H104 119.6 . . ?
C117 C116 C115 120.2(9) . . ?
C117 C116 H116 119.9 . . ?
C115 C116 H116 119.9 . . ?
C310 C311 C312 119.4(9) . . ?
C310 C311 H311 120.3 . . ?
C312 C311 H311 120.3 . . ?
C316 C315 C314 119.3(12) . . ?
C316 C315 H315 120.4 . . ?
C314 C315 H315 120.4 . . ?
C311 C310 C309 120.7(10) . . ?
C311 C310 H310 119.7 . . ?
C309 C310 H310 119.7 . . ?
C215 C216 C217 122.2(10) . . ?
C215 C216 H216 118.9 . . ?
C217 C216 H216 118.9 . . ?
C110 C109 C108 120.3(9) . . ?
C110 C109 H109 119.8 . . ?
C108 C109 H109 119.8 . . ?
C313 C318 C317 120.7(11) . . ?
C313 C318 H318 119.7 . . ?
C317 C318 H318 119.7 . . ?
C101 C106 C105 119.6(10) . . ?
C101 C106 H106 120.2 . . ?
C105 C106 H106 120.2 . . ?
C116 C117 C118 120.6(9) . . ?
C116 C117 H117 119.7 . . ?
C118 C117 H117 119.7 . . ?
C107 C112 C111 120.6(8) . . ?
C107 C112 H112 119.7 . . ?
C111 C112 H112 119.7 . . ?
C322 C321 C320 121.8(10) . . ?
C322 C321 H321 119.1 . . ?
C320 C321 H321 119.1 . . ?
C215 C214 C213 120.9(9) . . ?
C215 C214 H214 119.6 . . ?
C213 C214 H214 119.6 . . ?
C222 C223 C224 121.1(9) . . ?
C222 C223 H223 119.4 . . ?
C224 C223 H223 119.4 . . ?
C204 C203 C202 120.5(14) . . ?
C204 C203 H203 119.7 . . ?
C202 C203 H203 119.7 . . ?
C316 C317 C318 119.7(12) . . ?
C316 C317 H317 120.1 . . ?
C318 C317 H317 120.1 . . ?
C404 C403 C402 122.2(9) . . ?
C404 C403 H403 118.9 . . ?
C402 C403 H403 118.9 . . ?
C209 C210 C211 120.9(9) . . ?
C209 C210 H210 119.6 . . ?
C211 C210 H210 119.6 . . ?
C210 C211 C212 120.9(10) . . ?
C210 C211 H211 119.5 . . ?
C212 C211 H211 119.5 . . ?
C213 C218 C217 121.8(9) . . ?
C213 C218 H218 119.1 . . ?
C217 C218 H218 119.1 . . ?
C304 C303 C302 120.6(9) . . ?
C304 C303 H303 119.7 . . ?
C302 C303 H303 119.7 . . ?
C323 C324 C319 118.0(9) . . ?
C323 C324 H324 121 . . ?
C319 C324 H324 121 . . ?
C315 C316 C317 120.8(12) . . ?
C315 C316 H316 119.6 . . ?
C317 C316 H316 119.6 . . ?
C204 C205 C206 120.5(15) . . ?
C204 C205 H205 119.8 . . ?
C206 C205 H205 119.8 . . ?
C307 C308 C309 118.2(9) . . ?
C307 C308 H308 120.9 . . ?
C309 C308 H308 120.9 . . ?
C210 C209 C208 120.2(9) . . ?
C210 C209 H209 119.9 . . ?
C208 C209 H209 119.9 . . ?
C322 C323 C324 122.2(11) . . ?
C322 C323 H323 118.9 . . ?
C324 C323 H323 118.9 . . ?
C216 C217 C218 117.1(10) . . ?
C216 C217 H217 121.5 . . ?
C218 C217 H217 121.5 . . ?
C201 C206 C205 120.3(12) . . ?
C201 C206 H206 119.9 . . ?
C205 C206 H206 119.9 . . ?
C323 C322 C321 119.2(10) . . ?
C323 C322 H322 120.4 . . ?
C321 C322 H322 120.4 . . ?
C207 C208 C209 120.0(9) . . ?
C207 C208 H208 120 . . ?
C209 C208 H208 120 . . ?
C106 C105 C104 119.7(11) . . ?
C106 C105 H105 120.1 . . ?
C104 C105 H105 120.1 . . ?
Re1 O1 H1 125.4 . . ?
Re1 O1 H2 110.7 . . ?
H1 O1 H2 110.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C419 C424 C423 C422 1.0(14) . . . . ?
C424 C423 C422 C421 -1.0(15) . . . . ?
C423 C424 C419 C420 -1.6(13) . . . . ?
C423 C424 C419 P4 179.3(7) . . . . ?
C407 P4 C419 C420 6.7(8) . . . . ?
C413 P4 C419 C420 -112.7(7) . . . . ?
C401 P4 C419 C420 123.6(7) . . . . ?
C407 P4 C419 C424 -174.2(7) . . . . ?
C413 P4 C419 C424 66.4(7) . . . . ?
C401 P4 C419 C424 -57.3(7) . . . . ?
C213 P2 C207 C208 170.3(6) . . . . ?
C219 P2 C207 C208 51.8(7) . . . . ?
C201 P2 C207 C208 -68.9(7) . . . . ?
C213 P2 C207 C212 -8.9(7) . . . . ?
C219 P2 C207 C212 -127.4(6) . . . . ?
C201 P2 C207 C212 111.9(7) . . . . ?
C121 C122 C123 C124 -0.5(17) . . . . ?
C313 P3 C307 C312 -47.2(7) . . . . ?
C319 P3 C307 C312 75.5(7) . . . . ?
C301 P3 C307 C312 -167.2(6) . . . . ?
C313 P3 C307 C308 132.5(7) . . . . ?
C319 P3 C307 C308 -104.8(7) . . . . ?
C301 P3 C307 C308 12.6(8) . . . . ?
C113 C114 C115 C116 1.9(14) . . . . ?
C403 C402 C401 C406 1.0(15) . . . . ?
C403 C402 C401 P4 178.6(9) . . . . ?
C407 P4 C401 C406 -69.8(7) . . . . ?
C419 P4 C401 C406 172.8(6) . . . . ?
C413 P4 C401 C406 50.0(8) . . . . ?
C407 P4 C401 C402 112.7(8) . . . . ?
C419 P4 C401 C402 -4.8(9) . . . . ?
C413 P4 C401 C402 -127.6(8) . . . . ?
C413 C414 C415 C416 0.5(14) . . . . ?
C219 P2 C213 C218 19.2(9) . . . . ?
C207 P2 C213 C218 -98.4(9) . . . . ?
C201 P2 C213 C218 138.1(8) . . . . ?
C219 P2 C213 C214 -164.7(6) . . . . ?
C207 P2 C213 C214 77.8(7) . . . . ?
C201 P2 C213 C214 -45.7(7) . . . . ?
C417 C418 C413 C414 0.9(13) . . . . ?
C417 C418 C413 P4 178.9(7) . . . . ?
C415 C414 C413 C418 -1.6(13) . . . . ?
C415 C414 C413 P4 -179.6(7) . . . . ?
C407 P4 C413 C418 -130.2(7) . . . . ?
C419 P4 C413 C418 -11.2(8) . . . . ?
C401 P4 C413 C418 110.9(7) . . . . ?
C407 P4 C413 C414 47.8(7) . . . . ?
C419 P4 C413 C414 166.8(6) . . . . ?
C401 P4 C413 C414 -71.1(7) . . . . ?
C115 C114 C113 C118 -0.9(13) . . . . ?
C115 C114 C113 P1 -178.6(7) . . . . ?
C101 P1 C113 C114 74.4(7) . . . . ?
C107 P1 C113 C114 -44.9(7) . . . . ?
C119 P1 C113 C114 -163.9(7) . . . . ?
C101 P1 C113 C118 -103.2(7) . . . . ?
C107 P1 C113 C118 137.5(7) . . . . ?
C119 P1 C113 C118 18.5(8) . . . . ?
C419 P4 C407 C412 -93.6(7) . . . . ?
C413 P4 C407 C412 26.7(8) . . . . ?
C401 P4 C407 C412 148.4(7) . . . . ?
C419 P4 C407 C408 80.3(7) . . . . ?
C413 P4 C407 C408 -159.4(6) . . . . ?
C401 P4 C407 C408 -37.7(8) . . . . ?
C113 P1 C119 C120 113.7(7) . . . . ?
C101 P1 C119 C120 -122.9(7) . . . . ?
C107 P1 C119 C120 -5.5(8) . . . . ?
C113 P1 C119 C124 -62.9(8) . . . . ?
C101 P1 C119 C124 60.5(8) . . . . ?
C107 P1 C119 C124 178.0(7) . . . . ?
C114 C113 C118 C117 1.1(13) . . . . ?
P1 C113 C118 C117 178.7(7) . . . . ?
C402 C401 C406 C405 -3.7(13) . . . . ?
P4 C401 C406 C405 178.7(7) . . . . ?
C404 C405 C406 C401 2.7(14) . . . . ?
C104 C103 C102 C101 -2.0(16) . . . . ?
C414 C415 C416 C417 1.2(15) . . . . ?
C321 C320 C319 C324 -0.2(12) . . . . ?
C321 C320 C319 P3 177.4(7) . . . . ?
C313 P3 C319 C320 116.2(7) . . . . ?
C301 P3 C319 C320 -123.0(7) . . . . ?
C307 P3 C319 C320 -4.1(8) . . . . ?
C313 P3 C319 C324 -66.2(7) . . . . ?
C301 P3 C319 C324 54.7(7) . . . . ?
C307 P3 C319 C324 173.5(6) . . . . ?
C313 P3 C301 C306 -20.6(8) . . . . ?
C319 P3 C301 C306 -142.9(7) . . . . ?
C307 P3 C301 C306 98.2(7) . . . . ?
C313 P3 C301 C302 160.2(7) . . . . ?
C319 P3 C301 C302 37.9(7) . . . . ?
C307 P3 C301 C302 -81.0(7) . . . . ?
C113 P1 C107 C108 157.4(7) . . . . ?
C101 P1 C107 C108 36.2(8) . . . . ?
C119 P1 C107 C108 -81.4(7) . . . . ?
C113 P1 C107 C112 -27.5(8) . . . . ?
C101 P1 C107 C112 -148.7(7) . . . . ?
C119 P1 C107 C112 93.7(7) . . . . ?
C124 C119 C120 C121 -3.2(13) . . . . ?
P1 C119 C120 C121 -179.7(7) . . . . ?
C409 C410 C411 C412 -0.9(14) . . . . ?
C123 C122 C121 C120 0.5(17) . . . . ?
C119 C120 C121 C122 1.3(15) . . . . ?
C208 C207 C212 C211 -1.3(12) . . . . ?
P2 C207 C212 C211 177.9(6) . . . . ?
C408 C407 C412 C411 0.5(12) . . . . ?
P4 C407 C412 C411 174.4(6) . . . . ?
C410 C411 C412 C407 0.1(13) . . . . ?
C103 C102 C101 C106 4.3(15) . . . . ?
C103 C102 C101 P1 -176.1(7) . . . . ?
C113 P1 C101 C106 134.5(9) . . . . ?
C107 P1 C101 C106 -106.3(10) . . . . ?
C119 P1 C101 C106 11.0(10) . . . . ?
C113 P1 C101 C102 -45.1(8) . . . . ?
C107 P1 C101 C102 74.1(8) . . . . ?
C119 P1 C101 C102 -168.6(7) . . . . ?
C302 C301 C306 C305 1.4(12) . . . . ?
P3 C301 C306 C305 -177.8(6) . . . . ?
C306 C301 C302 C303 -1.4(13) . . . . ?
P3 C301 C302 C303 177.8(7) . . . . ?
C308 C307 C312 C311 3.6(13) . . . . ?
P3 C307 C312 C311 -176.7(7) . . . . ?
C122 C123 C124 C119 -1.3(15) . . . . ?
C120 C119 C124 C123 3.1(13) . . . . ?
P1 C119 C124 C123 179.7(7) . . . . ?
C221 C220 C219 C224 -0.7(12) . . . . ?
C221 C220 C219 P2 177.7(7) . . . . ?
C213 P2 C219 C224 96.2(7) . . . . ?
C207 P2 C219 C224 -145.2(7) . . . . ?
C201 P2 C219 C224 -22.3(8) . . . . ?
C213 P2 C219 C220 -82.2(7) . . . . ?
C207 P2 C219 C220 36.4(7) . . . . ?
C201 P2 C219 C220 159.4(7) . . . . ?
C413 C418 C417 C416 0.8(15) . . . . ?
C415 C416 C417 C418 -1.9(15) . . . . ?
C424 C419 C420 C421 2.3(12) . . . . ?
P4 C419 C420 C421 -178.5(7) . . . . ?
C220 C219 C224 C223 1.3(13) . . . . ?
P2 C219 C224 C223 -177.1(7) . . . . ?
C213 P2 C201 C206 141.3(8) . . . . ?
C219 P2 C201 C206 -99.8(8) . . . . ?
C207 P2 C201 C206 19.9(9) . . . . ?
C213 P2 C201 C202 -42.6(8) . . . . ?
C219 P2 C201 C202 76.3(8) . . . . ?
C207 P2 C201 C202 -163.9(7) . . . . ?
C303 C304 C305 C306 2.1(15) . . . . ?
C301 C306 C305 C304 -1.8(14) . . . . ?
C411 C410 C409 C408 1.1(14) . . . . ?
C112 C111 C110 C109 -0.1(15) . . . . ?
C412 C407 C408 C409 -0.3(13) . . . . ?
P4 C407 C408 C409 -174.3(7) . . . . ?
C410 C409 C408 C407 -0.5(14) . . . . ?
C206 C201 C202 C203 0.5(14) . . . . ?
P2 C201 C202 C203 -175.7(8) . . . . ?
C112 C107 C108 C109 -0.5(13) . . . . ?
P1 C107 C108 C109 174.7(7) . . . . ?
C315 C314 C313 C318 0.6(13) . . . . ?
C315 C314 C313 P3 -176.7(7) . . . . ?
C319 P3 C313 C318 21.7(8) . . . . ?
C301 P3 C313 C318 -97.5(7) . . . . ?
C307 P3 C313 C318 142.9(7) . . . . ?
C319 P3 C313 C314 -161.1(6) . . . . ?
C301 P3 C313 C314 79.7(7) . . . . ?
C307 P3 C313 C314 -39.9(7) . . . . ?
C419 C420 C421 C422 -2.4(14) . . . . ?
C423 C422 C421 C420 1.7(15) . . . . ?
C406 C405 C404 C403 1.1(16) . . . . ?
C223 C222 C221 C220 1.3(15) . . . . ?
C219 C220 C221 C222 -0.5(14) . . . . ?
C102 C103 C104 C105 0(2) . . . . ?
C114 C115 C116 C117 -3.1(15) . . . . ?
C307 C312 C311 C310 -2.8(14) . . . . ?
C313 C314 C315 C316 0.0(15) . . . . ?
C312 C311 C310 C309 0.8(17) . . . . ?
C308 C309 C310 C311 0(2) . . . . ?
C214 C215 C216 C217 -0.1(19) . . . . ?
C111 C110 C109 C108 -1.2(15) . . . . ?
C107 C108 C109 C110 1.5(14) . . . . ?
C314 C313 C318 C317 -1.3(14) . . . . ?
P3 C313 C318 C317 175.9(8) . . . . ?
C102 C101 C106 C105 -4.3(19) . . . . ?
P1 C101 C106 C105 176.1(11) . . . . ?
C115 C116 C117 C118 3.3(16) . . . . ?
C113 C118 C117 C116 -2.3(15) . . . . ?
C108 C107 C112 C111 -0.7(13) . . . . ?
P1 C107 C112 C111 -175.8(7) . . . . ?
C110 C111 C112 C107 1.1(14) . . . . ?
C319 C320 C321 C322 1.4(15) . . . . ?
C216 C215 C214 C213 -1.5(15) . . . . ?
C218 C213 C214 C215 2.6(13) . . . . ?
P2 C213 C214 C215 -173.7(7) . . . . ?
C221 C222 C223 C224 -0.8(16) . . . . ?
C219 C224 C223 C222 -0.5(15) . . . . ?
C205 C204 C203 C202 1(2) . . . . ?
C201 C202 C203 C204 -0.4(18) . . . . ?
C313 C318 C317 C316 1.5(17) . . . . ?
C405 C404 C403 C402 -3.9(18) . . . . ?
C401 C402 C403 C404 2.9(19) . . . . ?
C209 C210 C211 C212 -0.8(15) . . . . ?
C207 C212 C211 C210 1.3(13) . . . . ?
C214 C213 C218 C217 -2.0(17) . . . . ?
P2 C213 C218 C217 174.2(11) . . . . ?
C305 C304 C303 C302 -2.1(15) . . . . ?
C301 C302 C303 C304 1.8(14) . . . . ?
C320 C319 C324 C323 -1.1(12) . . . . ?
P3 C319 C324 C323 -178.8(7) . . . . ?
C314 C315 C316 C317 0.2(18) . . . . ?
C318 C317 C316 C315 -1(2) . . . . ?
C203 C204 C205 C206 -1(2) . . . . ?
C312 C307 C308 C309 -2.3(15) . . . . ?
P3 C307 C308 C309 178.1(9) . . . . ?
C310 C309 C308 C307 0.2(18) . . . . ?
C211 C210 C209 C208 0.4(15) . . . . ?
C319 C324 C323 C322 1.3(15) . . . . ?
C215 C216 C217 C218 1(2) . . . . ?
C213 C218 C217 C216 0(2) . . . . ?
C202 C201 C206 C205 -1.0(15) . . . . ?
P2 C201 C206 C205 175.1(9) . . . . ?
C204 C205 C206 C201 1(2) . . . . ?
C324 C323 C322 C321 -0.1(17) . . . . ?
C320 C321 C322 C323 -1.3(16) . . . . ?
C212 C207 C208 C209 0.9(12) . . . . ?
P2 C207 C208 C209 -178.4(7) . . . . ?
C210 C209 C208 C207 -0.4(14) . . . . ?
C101 C106 C105 C104 2(2) . . . . ?
C103 C104 C105 C106 0(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C118^a H118^a N9^a 0.93 2.63 3.403(12) 141 . yes
C124^a H124^a N9^a 0.93 2.67 3.161(14) 113.7 . yes
C118^a H118^a N9^a 0.93 2.63 3.403(12) 141 . yes
C124^a H124^a N9^a 0.93 2.67 3.161(14) 113.7 . yes

