# 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-bpee_100K
_database_code_depnum_ccdc_archive 'CCDC 2329295'
loop_
_audit_author_name
_audit_author_address
'Michal Liberka'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2024-01-29 deposited with the CCDC.	2024-10-01 downloaded from the CCDC.
;

_audit_creation_date             2022-09-19T23:01:56-00:00
_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 H10 N12 Re2, 4(C24 H20 P), 6(C H4 O)'
_chemical_formula_sum            'C122 H114 N12 O6 P4 Re2'
_chemical_formula_weight         2340.55

#----------------------------------------------------------------------------#
#                   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                   9.5573(13)
_cell_length_b                   12.3584(17)
_cell_length_c                   23.361(3)
_cell_angle_alpha                78.872(4)
_cell_angle_beta                 84.127(5)
_cell_angle_gamma                84.293(5)
_cell_volume                     2684.1(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    43419
_cell_measurement_theta_min      2.396
_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          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1188

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

_exptl_absorpt_coefficient_mu    2.375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6053
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_number            43419
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.396
_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             9490
_reflns_number_gt                8312
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_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)+(0.0216P)²+6.3568P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9490
_refine_ls_number_parameters     662
_refine_ls_number_restraints     18
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.0787
_refine_ls_wR_factor_gt          0.0757
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.009
_refine_diff_density_min         -1.394
_refine_diff_density_rms         0.112

#----------------------------------------------------------------------------#
#                   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 0.95787(2) 0.53515(2) 0.21913(2) 0.01531(6) Uani 1 1 d . . . . .
P1 P 0.44869(12) 1.11887(9) 0.10946(5) 0.0139(2) Uani 1 1 d . . . . .
P2 P 0.26990(12) 0.93982(10) 0.42321(5) 0.0168(3) Uani 1 1 d . . . . .
N6 N 0.7723(4) 0.5116(3) 0.15461(15) 0.0139(8) Uani 1 1 d . . . . .
O3S O 0.9342(4) 0.0537(3) 0.26838(15) 0.0370(9) Uani 1 1 d . . . . .
H3S H 0.951101 0.118782 0.263267 0.056 Uiso 1 1 calc R U . . .
N3 N 0.8325(4) 0.7901(3) 0.17905(17) 0.0211(9) Uani 1 1 d . . . . .
O2S O 0.4411(4) 0.5002(3) 0.38262(17) 0.0450(10) Uani 1 1 d . . . . .
H2S H 0.520292 0.489572 0.3665 0.067 Uiso 1 1 calc R U . . .
C4 C 1.0841(5) 0.5568(4) 0.1392(2) 0.0178(10) Uani 1 1 d . . . . .
C5 C 0.9821(5) 0.3634(4) 0.2230(2) 0.0197(11) Uani 1 1 d . . . . .
C3 C 0.8781(5) 0.7013(4) 0.19477(19) 0.0153(10) Uani 1 1 d . . . . .
N4 N 1.1517(4) 0.5690(3) 0.09466(19) 0.0241(9) Uani 1 1 d . . . . .
N5 N 0.9914(4) 0.2694(3) 0.22385(19) 0.0291(10) Uani 1 1 d . . . . .
C7 C 0.5430(5) 0.5590(4) 0.11877(19) 0.0173(10) Uani 1 1 d . . . . .
H7 H 0.452517 0.592964 0.123847 0.021 Uiso 1 1 calc R U . . .
C10 C 0.8049(5) 0.4551(4) 0.11083(19) 0.0151(10) Uani 1 1 d . . . . .
H10 H 0.893169 0.41625 0.108739 0.018 Uiso 1 1 calc R U . . .
C6 C 0.6410(5) 0.5615(4) 0.1580(2) 0.0182(10) Uani 1 1 d . . . . .
H6 H 0.614571 0.599808 0.188466 0.022 Uiso 1 1 calc R U . . .
C218 C 0.0982(5) 1.1256(4) 0.3792(2) 0.0225(11) Uani 1 1 d . . . . .
H218 H 0.044085 1.077219 0.366908 0.027 Uiso 1 1 calc R U . . .
C2 C 0.7869(6) 0.5087(4) 0.2825(2) 0.0245(12) Uani 1 1 d . . . . .
N2 N 0.6934(5) 0.4933(4) 0.3173(2) 0.0400(12) Uani 1 1 d . . . . .
C121 C 0.5934(5) 1.2821(4) 0.2239(2) 0.0199(11) Uani 1 1 d . . . . .
H121 H 0.678698 1.306041 0.230342 0.024 Uiso 1 1 calc R U . . .
C122 C 0.4727(5) 1.3021(4) 0.2598(2) 0.0230(11) Uani 1 1 d . . . . .
H122 H 0.476704 1.340361 0.290101 0.028 Uiso 1 1 calc R U . . .
C104 C 0.2870(5) 0.7794(4) 0.1844(2) 0.0228(11) Uani 1 1 d . . . . .
H104 H 0.254548 0.710301 0.199692 0.027 Uiso 1 1 calc R U . . .
C9 C 0.7158(4) 0.4512(3) 0.06893(19) 0.0143(10) Uani 1 1 d . . . . .
H9 H 0.745474 0.412449 0.038864 0.017 Uiso 1 1 calc R U . . .
C11 C 0.4811(5) 0.5097(4) 0.02709(19) 0.0151(10) Uani 1 1 d . . . . .
C116 C 0.1545(5) 1.3045(4) -0.0249(2) 0.0213(11) Uani 1 1 d . . . . .
H116 H 0.091543 1.33907 -0.051871 0.026 Uiso 1 1 calc R U . . .
C202 C 0.4959(5) 0.9903(4) 0.34065(19) 0.0173(10) Uani 1 1 d . . . . .
H202 H 0.46244 1.064028 0.338727 0.021 Uiso 1 1 calc R U . . .
C123 C 0.3461(5) 1.2652(4) 0.2505(2) 0.0233(11) Uani 1 1 d . . . . .
H123 H 0.265025 1.279824 0.274369 0.028 Uiso 1 1 calc R U . . .
C101 C 0.3820(5) 0.9857(4) 0.13783(19) 0.0146(10) Uani 1 1 d . . . . .
C103 C 0.2352(5) 0.8413(4) 0.1346(2) 0.0245(11) Uani 1 1 d . . . . .
H103 H 0.166927 0.813944 0.116821 0.029 Uiso 1 1 calc R U . . .
C217 C 0.0570(5) 1.2383(4) 0.3702(2) 0.0276(12) Uani 1 1 d . . . . .
H217 H -0.026107 1.265025 0.352917 0.033 Uiso 1 1 calc R U . . .
C204 C 0.6635(5) 0.8524(4) 0.3083(2) 0.0249(12) Uani 1 1 d . . . . .
H204 H 0.743453 0.833756 0.284831 0.03 Uiso 1 1 calc R U . . .
C8 C 0.5809(4) 0.5051(3) 0.07140(19) 0.0145(10) Uani 1 1 d . . . . .
C219 C 0.1396(5) 0.8582(4) 0.4068(2) 0.0165(10) Uani 1 1 d . . . . .
C124 C 0.3394(5) 1.2071(4) 0.20638(19) 0.0195(10) Uani 1 1 d . . . . .
H124 H 0.254618 1.180931 0.201048 0.023 Uiso 1 1 calc R U . . .
C213 C 0.2207(5) 1.0851(4) 0.4065(2) 0.0195(10) Uani 1 1 d . . . . .
C118 C 0.2413(5) 1.2835(4) 0.0694(2) 0.0188(10) Uani 1 1 d . . . . .
H118 H 0.238691 1.305843 0.105292 0.023 Uiso 1 1 calc R U . . .
C224 C 0.0496(5) 0.8034(4) 0.4509(2) 0.0227(11) Uani 1 1 d . . . . .
H224 H 0.050939 0.813201 0.489334 0.027 Uiso 1 1 calc R U . . .
C108 C 0.7199(5) 1.0191(4) 0.09767(19) 0.0172(10) Uani 1 1 d . . . . .
H108 H 0.689524 0.962102 0.12703 0.021 Uiso 1 1 calc R U . . .
N1 N 1.0783(5) 0.5498(3) 0.26287(19) 0.0325(11) Uani 1 1 d . . . . .
C201 C 0.4282(5) 0.9079(4) 0.3791(2) 0.0174(10) Uani 1 1 d . . . . .
C106 C 0.4338(5) 0.9232(4) 0.1883(2) 0.0220(11) Uani 1 1 d . . . . .
H106 H 0.5005 0.951011 0.20669 0.026 Uiso 1 1 calc R U . . .
C102 C 0.2829(5) 0.9438(4) 0.1103(2) 0.0204(11) Uani 1 1 d . . . . .
H102 H 0.248965 0.984083 0.075975 0.024 Uiso 1 1 calc R U . . .
C107 C 0.6246(5) 1.1052(3) 0.07461(19) 0.0144(10) Uani 1 1 d . . . . .
C111 C 0.8122(5) 1.1896(4) 0.0101(2) 0.0209(11) Uani 1 1 d . . . . .
H111 H 0.843637 1.2465 -0.019093 0.025 Uiso 1 1 calc R U . . .
C120 C 0.5866(5) 1.2263(4) 0.17836(19) 0.0170(10) Uani 1 1 d . . . . .
H120 H 0.666787 1.214544 0.153513 0.02 Uiso 1 1 calc R U . . .
C112 C 0.6711(5) 1.1900(4) 0.03047(19) 0.0191(10) Uani 1 1 d . . . . .
H112 H 0.607183 1.246979 0.014698 0.023 Uiso 1 1 calc R U . . .
C109 C 0.8609(5) 1.0194(4) 0.0763(2) 0.0202(11) Uani 1 1 d . . . . .
H109 H 0.925397 0.962046 0.0911 0.024 Uiso 1 1 calc R U . . .
C119 C 0.4595(5) 1.1877(3) 0.16973(18) 0.0140(10) Uani 1 1 d . . . . .
C203 C 0.6143(5) 0.9621(4) 0.3049(2) 0.0232(11) Uani 1 1 d . . . . .
H203 H 0.660072 1.016959 0.278943 0.028 Uiso 1 1 calc R U . . .
C110 C 0.9051(5) 1.1050(4) 0.0332(2) 0.0217(11) Uani 1 1 d . . . . .
H110 H 1.000025 1.105089 0.019518 0.026 Uiso 1 1 calc R U . . .
C117 C 0.1512(5) 1.3368(4) 0.0285(2) 0.0253(12) Uani 1 1 d . . . . .
H117 H 0.08784 1.394934 0.036955 0.03 Uiso 1 1 calc R U . . .
C113 C 0.3354(5) 1.1971(4) 0.05718(19) 0.0152(10) Uani 1 1 d . . . . .
C208 C 0.3430(5) 0.7995(4) 0.5253(2) 0.0285(12) Uani 1 1 d . . . . .
H208 H 0.38132 0.75007 0.501344 0.034 Uiso 1 1 calc R U . . .
C115 C 0.2515(5) 1.2206(4) -0.0382(2) 0.0251(12) Uani 1 1 d . . . . .
H115 H 0.256132 1.200773 -0.07481 0.03 Uiso 1 1 calc R U . . .
C221 C 0.0442(5) 0.7743(4) 0.3363(2) 0.0306(13) Uani 1 1 d . . . . .
H221 H 0.041789 0.764373 0.298006 0.037 Uiso 1 1 calc R U . . .
C105 C 0.3871(5) 0.8191(4) 0.2120(2) 0.0250(12) Uani 1 1 d . . . . .
H105 H 0.422638 0.77724 0.24563 0.03 Uiso 1 1 calc R U . . .
C207 C 0.2872(5) 0.9045(4) 0.5004(2) 0.0209(11) Uani 1 1 d . . . . .
C216 C 0.1391(6) 1.3107(4) 0.3870(2) 0.0315(13) Uani 1 1 d . . . . .
H216 H 0.111311 1.386009 0.380864 0.038 Uiso 1 1 calc R U . . .
C211 C 0.2302(5) 0.9475(5) 0.5969(2) 0.0331(13) Uani 1 1 d . . . . .
H211 H 0.192944 0.99739 0.620701 0.04 Uiso 1 1 calc R U . . .
C114 C 0.3415(5) 1.1660(4) 0.0023(2) 0.0224(11) Uani 1 1 d . . . . .
H114 H 0.405805 1.108824 -0.006673 0.027 Uiso 1 1 calc R U . . .
C205 C 0.5956(5) 0.7707(4) 0.3458(2) 0.0277(12) Uani 1 1 d . . . . .
H205 H 0.62886 0.697001 0.347094 0.033 Uiso 1 1 calc R U . . .
C220 C 0.1357(5) 0.8446(4) 0.3491(2) 0.0269(12) Uani 1 1 d . . . . .
H220 H 0.194377 0.882641 0.3194 0.032 Uiso 1 1 calc R U . . .
C212 C 0.2306(5) 0.9769(4) 0.5370(2) 0.0257(12) Uani 1 1 d . . . . .
H212 H 0.192208 1.046825 0.52071 0.031 Uiso 1 1 calc R U . . .
C210 C 0.2854(6) 0.8434(5) 0.6214(2) 0.0379(15) Uani 1 1 d . . . . .
H210 H 0.285132 0.823153 0.661825 0.046 Uiso 1 1 calc R U . . .
C214 C 0.3037(5) 1.1586(4) 0.4231(2) 0.0279(12) Uani 1 1 d . . . . .
H214 H 0.386287 1.132246 0.440793 0.033 Uiso 1 1 calc R U . . .
C209 C 0.3416(6) 0.7683(5) 0.5858(2) 0.0380(14) Uani 1 1 d . . . . .
H209 H 0.377825 0.697962 0.602453 0.046 Uiso 1 1 calc R U . . .
C206 C 0.4787(5) 0.7969(4) 0.3816(2) 0.0244(11) Uani 1 1 d . . . . .
H206 H 0.433599 0.741319 0.407289 0.029 Uiso 1 1 calc R U . . .
C3S C 0.9923(6) 0.0079(5) 0.2201(2) 0.0407(15) Uani 1 1 d . U . . .
H3S1 H 0.990674 0.063975 0.185354 0.061 Uiso 1 1 calc R U . . .
H3S2 H 0.938214 -0.051039 0.215882 0.061 Uiso 1 1 calc R U . . .
H3S3 H 1.088056 -0.020501 0.22587 0.061 Uiso 1 1 calc R U . . .
C223 C -0.0428(5) 0.7335(4) 0.4372(2) 0.0301(12) Uani 1 1 d . . . . .
H223 H -0.103878 0.69673 0.466467 0.036 Uiso 1 1 calc R U . . .
C215 C 0.2626(6) 1.2714(4) 0.4129(2) 0.0330(13) Uani 1 1 d . . . . .
H215 H 0.318316 1.320551 0.423646 0.04 Uiso 1 1 calc R U . . .
C222 C -0.0435(5) 0.7190(4) 0.3806(3) 0.0319(13) Uani 1 1 d . . . . .
H222 H -0.104053 0.6712 0.37184 0.038 Uiso 1 1 calc R U . . .
O1S O 0.3633(6) 0.5793(4) 0.4801(3) 0.099(2) Uani 1 1 d . U . . .
H1S H 0.393165 0.549087 0.452497 0.148 Uiso 1 1 calc R U . . .
C2S C 0.3454(6) 0.5540(5) 0.3389(3) 0.0493(17) Uani 1 1 d . . . . .
H2S1 H 0.279754 0.6064 0.355102 0.074 Uiso 1 1 calc R U . . .
H2S2 H 0.294661 0.499269 0.327611 0.074 Uiso 1 1 calc R U . . .
H2S3 H 0.398717 0.591715 0.305128 0.074 Uiso 1 1 calc R U . . .
C1S C 0.2669(9) 0.5089(7) 0.5200(3) 0.081(2) Uani 1 1 d . U . . .
H1S1 H 0.317516 0.440497 0.535954 0.121 Uiso 1 1 calc R U . . .
H1S2 H 0.191908 0.494043 0.499005 0.121 Uiso 1 1 calc R U . . .
H1S3 H 0.228033 0.546068 0.551284 0.121 Uiso 1 1 calc R U . . .
H11 H 0.382(5) 0.528(3) 0.0416(18) 0.013(11) Uiso 1 1 d . . . . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 N1 1.660(4) . ?
Re1 C2 2.096(5) . ?
Re1 C5 2.098(5) . ?
Re1 C4 2.104(5) . ?
Re1 C3 2.109(5) . ?
Re1 N6 2.514(3) . ?
P1 C113 1.790(4) . ?
P1 C119 1.796(4) . ?
P1 C107 1.799(4) . ?
P1 C101 1.804(4) . ?
P2 C213 1.788(5) . ?
P2 C219 1.792(4) . ?
P2 C207 1.792(5) . ?
P2 C201 1.796(5) . ?
N6 C10 1.341(5) . ?
N6 C6 1.343(6) . ?
O3S C3S 1.399(6) . ?
O3S H3S 0.82 . ?
N3 C3 1.145(6) . ?
O2S C2S 1.460(6) . ?
O2S H2S 0.82 . ?
C4 N4 1.159(6) . ?
C5 N5 1.152(6) . ?
C7 C6 1.382(6) . ?
C7 C8 1.398(6) . ?
C7 H7 0.93 . ?
C10 C9 1.372(6) . ?
C10 H10 0.93 . ?
C6 H6 0.93 . ?
C218 C217 1.392(7) . ?
C218 C213 1.393(6) . ?
C218 H218 0.93 . ?
C2 N2 1.149(6) . ?
C121 C120 1.384(6) . ?
C121 C122 1.386(7) . ?
C121 H121 0.93 . ?
C122 C123 1.386(7) . ?
C122 H122 0.93 . ?
C104 C103 1.372(7) . ?
C104 C105 1.383(7) . ?
C104 H104 0.93 . ?
C9 C8 1.392(6) . ?
C9 H9 0.93 . ?
C11 C11 1.340(9) 2_665 ?
C11 C8 1.467(6) . ?
C11 H11 0.99(4) . ?
C116 C117 1.377(7) . ?
C116 C115 1.381(7) . ?
C116 H116 0.93 . ?
C202 C201 1.385(6) . ?
C202 C203 1.392(6) . ?
C202 H202 0.93 . ?
C123 C124 1.375(6) . ?
C123 H123 0.93 . ?
C101 C106 1.388(6) . ?
C101 C102 1.389(6) . ?
C103 C102 1.385(6) . ?
C103 H103 0.93 . ?
C217 C216 1.381(7) . ?
C217 H217 0.93 . ?
C204 C205 1.372(7) . ?
C204 C203 1.380(7) . ?
C204 H204 0.93 . ?
C219 C224 1.387(6) . ?
C219 C220 1.394(6) . ?
C124 C119 1.390(6) . ?
C124 H124 0.93 . ?
C213 C214 1.394(7) . ?
C118 C117 1.379(6) . ?
C118 C113 1.380(6) . ?
C118 H118 0.93 . ?
C224 C223 1.396(7) . ?
C224 H224 0.93 . ?
C108 C109 1.388(6) . ?
C108 C107 1.392(6) . ?
C108 H108 0.93 . ?
C201 C206 1.401(6) . ?
C106 C105 1.396(6) . ?
C106 H106 0.93 . ?
C102 H102 0.93 . ?
C107 C112 1.393(6) . ?
C111 C110 1.367(7) . ?
C111 C112 1.383(6) . ?
C111 H111 0.93 . ?
C120 C119 1.395(6) . ?
C120 H120 0.93 . ?
C112 H112 0.93 . ?
C109 C110 1.380(6) . ?
C109 H109 0.93 . ?
C203 H203 0.93 . ?
C110 H110 0.93 . ?
C117 H117 0.93 . ?
C113 C114 1.402(6) . ?
C208 C209 1.391(7) . ?
C208 C207 1.393(7) . ?
C208 H208 0.93 . ?
C115 C114 1.376(6) . ?
C115 H115 0.93 . ?
C221 C222 1.379(7) . ?
C221 C220 1.384(7) . ?
C221 H221 0.93 . ?
C105 H105 0.93 . ?
C207 C212 1.390(7) . ?
C216 C215 1.384(8) . ?
C216 H216 0.93 . ?
C211 C212 1.375(7) . ?
C211 C210 1.379(8) . ?
C211 H211 0.93 . ?
C114 H114 0.93 . ?
C205 C206 1.376(7) . ?
C205 H205 0.93 . ?
C220 H220 0.93 . ?
C212 H212 0.93 . ?
C210 C209 1.395(8) . ?
C210 H210 0.93 . ?
C214 C215 1.392(7) . ?
C214 H214 0.93 . ?
C209 H209 0.93 . ?
C206 H206 0.93 . ?
C3S H3S1 0.96 . ?
C3S H3S2 0.96 . ?
C3S H3S3 0.96 . ?
C223 C222 1.369(7) . ?
C223 H223 0.93 . ?
C215 H215 0.93 . ?
C222 H222 0.93 . ?
O1S C1S 1.465(8) . ?
O1S H1S 0.82 . ?
C2S H2S1 0.96 . ?
C2S H2S2 0.96 . ?
C2S H2S3 0.96 . ?
C1S H1S1 0.96 . ?
C1S H1S2 0.96 . ?
C1S H1S3 0.96 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Re1 C2 98.3(2) . . ?
N1 Re1 C5 100.67(19) . . ?
C2 Re1 C5 87.50(18) . . ?
N1 Re1 C4 98.7(2) . . ?
C2 Re1 C4 163.01(17) . . ?
C5 Re1 C4 89.57(17) . . ?
N1 Re1 C3 100.33(19) . . ?
C2 Re1 C3 89.66(18) . . ?
C5 Re1 C3 159.00(16) . . ?
C4 Re1 C3 87.09(17) . . ?
N1 Re1 N6 178.88(18) . . ?
C2 Re1 N6 80.58(16) . . ?
C5 Re1 N6 79.09(14) . . ?
C4 Re1 N6 82.43(14) . . ?
C3 Re1 N6 79.92(14) . . ?
C113 P1 C119 111.8(2) . . ?
C113 P1 C107 108.9(2) . . ?
C119 P1 C107 106.6(2) . . ?
C113 P1 C101 109.5(2) . . ?
C119 P1 C101 108.5(2) . . ?
C107 P1 C101 111.6(2) . . ?
C213 P2 C219 112.8(2) . . ?
C213 P2 C207 107.3(2) . . ?
C219 P2 C207 107.7(2) . . ?
C213 P2 C201 109.4(2) . . ?
C219 P2 C201 106.1(2) . . ?
C207 P2 C201 113.8(2) . . ?
C10 N6 C6 116.2(4) . . ?
C10 N6 Re1 120.4(3) . . ?
C6 N6 Re1 123.2(3) . . ?
C3S O3S H3S 109.5 . . ?
C2S O2S H2S 109.5 . . ?
N4 C4 Re1 179.0(4) . . ?
N5 C5 Re1 177.5(4) . . ?
N3 C3 Re1 176.5(4) . . ?
C6 C7 C8 119.5(4) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
N6 C10 C9 123.9(4) . . ?
N6 C10 H10 118 . . ?
C9 C10 H10 118 . . ?
N6 C6 C7 123.7(4) . . ?
N6 C6 H6 118.1 . . ?
C7 C6 H6 118.1 . . ?
C217 C218 C213 120.0(5) . . ?
C217 C218 H218 120 . . ?
C213 C218 H218 120 . . ?
N2 C2 Re1 179.4(4) . . ?
C120 C121 C122 119.7(4) . . ?
C120 C121 H121 120.1 . . ?
C122 C121 H121 120.1 . . ?
C123 C122 C121 120.1(4) . . ?
C123 C122 H122 120 . . ?
C121 C122 H122 120 . . ?
C103 C104 C105 120.4(5) . . ?
C103 C104 H104 119.8 . . ?
C105 C104 H104 119.8 . . ?
C10 C9 C8 120.0(4) . . ?
C10 C9 H9 120 . . ?
C8 C9 H9 120 . . ?
C11 C11 C8 123.9(5) 2_665 . ?
C11 C11 H11 123(2) 2_665 . ?
C8 C11 H11 113(2) . . ?
C117 C116 C115 119.8(4) . . ?
C117 C116 H116 120.1 . . ?
C115 C116 H116 120.1 . . ?
C201 C202 C203 119.7(4) . . ?
C201 C202 H202 120.1 . . ?
C203 C202 H202 120.1 . . ?
C124 C123 C122 120.5(4) . . ?
C124 C123 H123 119.8 . . ?
C122 C123 H123 119.8 . . ?
C106 C101 C102 119.4(4) . . ?
C106 C101 P1 118.4(3) . . ?
C102 C101 P1 122.2(3) . . ?
C104 C103 C102 121.1(4) . . ?
C104 C103 H103 119.5 . . ?
C102 C103 H103 119.5 . . ?
C216 C217 C218 120.1(5) . . ?
C216 C217 H217 119.9 . . ?
C218 C217 H217 119.9 . . ?
C205 C204 C203 120.7(5) . . ?
C205 C204 H204 119.7 . . ?
C203 C204 H204 119.7 . . ?
C9 C8 C7 116.5(4) . . ?
C9 C8 C11 123.8(4) . . ?
C7 C8 C11 119.8(4) . . ?
C224 C219 C220 120.0(4) . . ?
C224 C219 P2 121.1(4) . . ?
C220 C219 P2 118.8(4) . . ?
C123 C124 C119 119.9(4) . . ?
C123 C124 H124 120.1 . . ?
C119 C124 H124 120.1 . . ?
C218 C213 C214 119.6(4) . . ?
C218 C213 P2 121.0(4) . . ?
C214 C213 P2 119.3(4) . . ?
C117 C118 C113 120.2(4) . . ?
C117 C118 H118 119.9 . . ?
C113 C118 H118 119.9 . . ?
C219 C224 C223 119.5(5) . . ?
C219 C224 H224 120.2 . . ?
C223 C224 H224 120.2 . . ?
C109 C108 C107 119.2(4) . . ?
C109 C108 H108 120.4 . . ?
C107 C108 H108 120.4 . . ?
C202 C201 C206 119.9(4) . . ?
C202 C201 P2 121.2(3) . . ?
C206 C201 P2 118.8(4) . . ?
C101 C106 C105 120.9(4) . . ?
C101 C106 H106 119.6 . . ?
C105 C106 H106 119.6 . . ?
C103 C102 C101 119.4(4) . . ?
C103 C102 H102 120.3 . . ?
C101 C102 H102 120.3 . . ?
C108 C107 C112 120.0(4) . . ?
C108 C107 P1 119.9(3) . . ?
C112 C107 P1 119.4(3) . . ?
C110 C111 C112 119.6(4) . . ?
C110 C111 H111 120.2 . . ?
C112 C111 H111 120.2 . . ?
C121 C120 C119 120.0(4) . . ?
C121 C120 H120 120 . . ?
C119 C120 H120 120 . . ?
C111 C112 C107 120.1(4) . . ?
C111 C112 H112 120 . . ?
C107 C112 H112 120 . . ?
C110 C109 C108 119.9(4) . . ?
C110 C109 H109 120 . . ?
C108 C109 H109 120 . . ?
C124 C119 C120 119.7(4) . . ?
C124 C119 P1 119.9(3) . . ?
C120 C119 P1 120.2(3) . . ?
C204 C203 C202 119.7(5) . . ?
C204 C203 H203 120.2 . . ?
C202 C203 H203 120.2 . . ?
C111 C110 C109 121.2(4) . . ?
C111 C110 H110 119.4 . . ?
C109 C110 H110 119.4 . . ?
C116 C117 C118 120.3(5) . . ?
C116 C117 H117 119.9 . . ?
C118 C117 H117 119.9 . . ?
C118 C113 C114 119.5(4) . . ?
C118 C113 P1 122.8(3) . . ?
C114 C113 P1 117.6(3) . . ?
C209 C208 C207 120.2(5) . . ?
C209 C208 H208 119.9 . . ?
C207 C208 H208 119.9 . . ?
C114 C115 C116 120.6(5) . . ?
C114 C115 H115 119.7 . . ?
C116 C115 H115 119.7 . . ?
C222 C221 C220 119.8(5) . . ?
C222 C221 H221 120.1 . . ?
C220 C221 H221 120.1 . . ?
C104 C105 C106 118.8(5) . . ?
C104 C105 H105 120.6 . . ?
C106 C105 H105 120.6 . . ?
C212 C207 C208 118.9(5) . . ?
C212 C207 P2 120.3(4) . . ?
C208 C207 P2 120.5(4) . . ?
C217 C216 C215 120.2(5) . . ?
C217 C216 H216 119.9 . . ?
C215 C216 H216 119.9 . . ?
C212 C211 C210 119.5(5) . . ?
C212 C211 H211 120.2 . . ?
C210 C211 H211 120.2 . . ?
C115 C114 C113 119.5(4) . . ?
C115 C114 H114 120.2 . . ?
C113 C114 H114 120.2 . . ?
C204 C205 C206 120.5(5) . . ?
C204 C205 H205 119.8 . . ?
C206 C205 H205 119.8 . . ?
C221 C220 C219 119.8(5) . . ?
C221 C220 H220 120.1 . . ?
C219 C220 H220 120.1 . . ?
C211 C212 C207 121.4(5) . . ?
C211 C212 H212 119.3 . . ?
C207 C212 H212 119.3 . . ?
C211 C210 C209 120.4(5) . . ?
C211 C210 H210 119.8 . . ?
C209 C210 H210 119.8 . . ?
C215 C214 C213 119.9(5) . . ?
C215 C214 H214 120.1 . . ?
C213 C214 H214 120.1 . . ?
C208 C209 C210 119.5(5) . . ?
C208 C209 H209 120.2 . . ?
C210 C209 H209 120.2 . . ?
C205 C206 C201 119.5(5) . . ?
C205 C206 H206 120.2 . . ?
C201 C206 H206 120.2 . . ?
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 . . ?
C222 C223 C224 119.9(5) . . ?
C222 C223 H223 120.1 . . ?
C224 C223 H223 120.1 . . ?
C216 C215 C214 120.2(5) . . ?
C216 C215 H215 119.9 . . ?
C214 C215 H215 119.9 . . ?
C223 C222 C221 121.0(5) . . ?
C223 C222 H222 119.5 . . ?
C221 C222 H222 119.5 . . ?
C1S O1S H1S 109.5 . . ?
O2S C2S H2S1 109.5 . . ?
O2S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
O2S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
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 . . ?



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

data_Re2-bpee_120K
_database_code_depnum_ccdc_archive 'CCDC 2329296'
loop_
_audit_author_name
_audit_author_address
'Michal Liberka'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2024-01-29 deposited with the CCDC.	2024-10-01 downloaded from the CCDC.
;

_audit_creation_date             2022-09-20T18:39:59-00:00
_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 H10 N12 Re2, 4(C24 H20 P), 6(C H4 O)'
_chemical_formula_sum            'C122 H114 N12 O6 P4 Re2'
_chemical_formula_weight         2340.55

#----------------------------------------------------------------------------#
#                   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                   9.5712(14)
_cell_length_b                   12.3730(18)
_cell_length_c                   23.380(3)
_cell_angle_alpha                78.835(5)
_cell_angle_beta                 84.098(5)
_cell_angle_gamma                84.282(5)
_cell_volume                     2692.9(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    43703
_cell_measurement_theta_min      2.394
_cell_measurement_theta_max      25.026
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1188

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

_exptl_absorpt_coefficient_mu    2.367
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6022
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'

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

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_number            43703
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.394
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.026
_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             9517
_reflns_number_gt                8216
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_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)+(0.0210P)²+5.4498P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9517
_refine_ls_number_parameters     662
_refine_ls_number_restraints     18
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.0762
_refine_ls_wR_factor_gt          0.0729
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.948
_refine_diff_density_min         -1.221
_refine_diff_density_rms         0.109

#----------------------------------------------------------------------------#
#                   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 0.95684(2) 0.53563(2) 0.21918(2) 0.01736(6) Uani 1 1 d . . . . .
P1 P 0.44812(12) 1.11894(9) 0.10955(5) 0.0156(2) Uani 1 1 d . . . . .
P2 P 0.26997(12) 0.93974(10) 0.42333(5) 0.0189(3) Uani 1 1 d . . . . .
N6 N 0.7710(4) 0.5119(3) 0.15455(15) 0.0152(8) Uani 1 1 d . . . . .
O3S O 0.9346(4) 0.0546(3) 0.26822(16) 0.0450(10) Uani 1 1 d . . . . .
H3S H 0.951724 0.119566 0.262964 0.067 Uiso 1 1 calc R U . . .
N3 N 0.8317(4) 0.7905(3) 0.17915(17) 0.0261(9) Uani 1 1 d . . . . .
O2S O 0.4404(4) 0.5005(3) 0.38192(17) 0.0501(11) Uani 1 1 d . . . . .
H2S H 0.519737 0.489655 0.366071 0.075 Uiso 1 1 calc R U . . .
C4 C 1.0843(5) 0.5568(3) 0.1394(2) 0.0185(10) Uani 1 1 d . . . . .
C5 C 0.9822(5) 0.3640(4) 0.2228(2) 0.0207(10) Uani 1 1 d . . . . .
C3 C 0.8775(5) 0.7016(4) 0.19473(19) 0.0193(10) Uani 1 1 d . . . . .
N4 N 1.1518(4) 0.5696(3) 0.09481(18) 0.0252(9) Uani 1 1 d . . . . .
N5 N 0.9903(4) 0.2706(3) 0.22425(19) 0.0337(11) Uani 1 1 d . . . . .
C7 C 0.5437(5) 0.5591(4) 0.11844(19) 0.0191(10) Uani 1 1 d . . . . .
H7 H 0.453241 0.593016 0.123407 0.023 Uiso 1 1 calc R U . . .
C10 C 0.8042(4) 0.4554(3) 0.11090(19) 0.0173(10) Uani 1 1 d . . . . .
H10 H 0.892535 0.416843 0.108969 0.021 Uiso 1 1 calc R U . . .
C6 C 0.6406(5) 0.5619(4) 0.15765(19) 0.0192(10) Uani 1 1 d . . . . .
H6 H 0.613897 0.600505 0.187944 0.023 Uiso 1 1 calc R U . . .
C218 C 0.0984(5) 1.1259(4) 0.3796(2) 0.0272(11) Uani 1 1 d . . . . .
H218 H 0.043491 1.077825 0.367571 0.033 Uiso 1 1 calc R U . . .
C2 C 0.7856(6) 0.5090(4) 0.2825(2) 0.0291(12) Uani 1 1 d . . . . .
N2 N 0.6923(5) 0.4939(4) 0.3168(2) 0.0434(12) Uani 1 1 d . . . . .
C121 C 0.5924(5) 1.2824(4) 0.22348(19) 0.0223(11) Uani 1 1 d . . . . .
H121 H 0.677363 1.306558 0.22998 0.027 Uiso 1 1 calc R U . . .
C122 C 0.4718(5) 1.3021(4) 0.2591(2) 0.0250(11) Uani 1 1 d . . . . .
H122 H 0.475831 1.340772 0.289222 0.03 Uiso 1 1 calc R U . . .
C104 C 0.2870(5) 0.7793(4) 0.1844(2) 0.0248(11) Uani 1 1 d . . . . .
H104 H 0.255986 0.709767 0.199452 0.03 Uiso 1 1 calc R U . . .
C9 C 0.7161(4) 0.4507(3) 0.06897(19) 0.0163(10) Uani 1 1 d . . . . .
H9 H 0.745806 0.411368 0.0392 0.02 Uiso 1 1 calc R U . . .
C11 C 0.4817(5) 0.5100(4) 0.02678(19) 0.0169(10) Uani 1 1 d . . . . .
C116 C 0.1545(5) 1.3048(4) -0.0247(2) 0.0264(12) Uani 1 1 d . . . . .
H116 H 0.092395 1.339927 -0.051825 0.032 Uiso 1 1 calc R U . . .
C202 C 0.4955(5) 0.9899(4) 0.34094(19) 0.0214(11) Uani 1 1 d . . . . .
H202 H 0.461968 1.06357 0.339209 0.026 Uiso 1 1 calc R U . . .
C123 C 0.3456(5) 1.2650(4) 0.2506(2) 0.0271(11) Uani 1 1 d . . . . .
H123 H 0.265013 1.279493 0.27469 0.033 Uiso 1 1 calc R U . . .
C101 C 0.3821(4) 0.9855(4) 0.13766(18) 0.0166(10) Uani 1 1 d . . . . .
C103 C 0.2347(5) 0.8416(4) 0.1348(2) 0.0280(12) Uani 1 1 d . . . . .
H103 H 0.166463 0.814494 0.117041 0.034 Uiso 1 1 calc R U . . .
C217 C 0.0586(5) 1.2384(4) 0.3705(2) 0.0310(12) Uani 1 1 d . . . . .
H217 H -0.023703 1.265488 0.352876 0.037 Uiso 1 1 calc R U . . .
C204 C 0.6631(5) 0.8529(4) 0.3081(2) 0.0283(12) Uani 1 1 d . . . . .
H204 H 0.742439 0.834376 0.284327 0.034 Uiso 1 1 calc R U . . .
C8 C 0.5814(4) 0.5053(3) 0.07124(18) 0.0146(9) Uani 1 1 d . . . . .
C219 C 0.1399(4) 0.8585(4) 0.40670(19) 0.0178(10) Uani 1 1 d . . . . .
C124 C 0.3385(5) 1.2064(4) 0.20661(19) 0.0217(10) Uani 1 1 d . . . . .
H124 H 0.254431 1.178978 0.201708 0.026 Uiso 1 1 calc R U . . .
C213 C 0.2201(5) 1.0854(4) 0.40653(19) 0.0214(10) Uani 1 1 d . . . . .
C118 C 0.2406(5) 1.2835(4) 0.0695(2) 0.0240(11) Uani 1 1 d . . . . .
H118 H 0.238433 1.305815 0.105411 0.029 Uiso 1 1 calc R U . . .
C224 C 0.0497(5) 0.8032(4) 0.4507(2) 0.0272(11) Uani 1 1 d . . . . .
H224 H 0.051394 0.812353 0.489186 0.033 Uiso 1 1 calc R U . . .
C108 C 0.7193(5) 1.0198(4) 0.09731(19) 0.0193(10) Uani 1 1 d . . . . .
H108 H 0.689494 0.963005 0.126892 0.023 Uiso 1 1 calc R U . . .
N1 N 1.0767(5) 0.5500(3) 0.26328(18) 0.0355(11) Uani 1 1 d . . . . .
C201 C 0.4276(4) 0.9079(4) 0.3790(2) 0.0195(10) Uani 1 1 d . . . . .
C106 C 0.4340(5) 0.9237(4) 0.1887(2) 0.0252(11) Uani 1 1 d . . . . .
H106 H 0.500231 0.951742 0.207068 0.03 Uiso 1 1 calc R U . . .
C102 C 0.2820(5) 0.9446(4) 0.1108(2) 0.0233(11) Uani 1 1 d . . . . .
H102 H 0.246686 0.985706 0.076986 0.028 Uiso 1 1 calc R U . . .
C107 C 0.6228(4) 1.1054(3) 0.07437(18) 0.0150(9) Uani 1 1 d . . . . .
C111 C 0.8095(5) 1.1899(4) 0.0100(2) 0.0232(11) Uani 1 1 d . . . . .
H111 H 0.840505 1.246681 -0.019327 0.028 Uiso 1 1 calc R U . . .
C120 C 0.5861(5) 1.2266(3) 0.17813(19) 0.0195(10) Uani 1 1 d . . . . .
H120 H 0.666416 1.214381 0.153491 0.023 Uiso 1 1 calc R U . . .
C112 C 0.6689(5) 1.1908(4) 0.03047(19) 0.0201(10) Uani 1 1 d . . . . .
H112 H 0.605253 1.248183 0.015049 0.024 Uiso 1 1 calc R U . . .
C109 C 0.8591(5) 1.0199(4) 0.0758(2) 0.0204(10) Uani 1 1 d . . . . .
H109 H 0.923479 0.962278 0.090364 0.025 Uiso 1 1 calc R U . . .
C119 C 0.4591(5) 1.1888(4) 0.16945(18) 0.0188(10) Uani 1 1 d . . . . .
C203 C 0.6138(5) 0.9629(4) 0.3052(2) 0.0275(12) Uani 1 1 d . . . . .
H203 H 0.659567 1.018084 0.279621 0.033 Uiso 1 1 calc R U . . .
C110 C 0.9034(5) 1.1055(4) 0.0328(2) 0.0270(12) Uani 1 1 d . . . . .
H110 H 0.998149 1.105936 0.019114 0.032 Uiso 1 1 calc R U . . .
C117 C 0.1503(5) 1.3368(4) 0.0287(2) 0.0268(11) Uani 1 1 d . . . . .
H117 H 0.086524 1.394456 0.037253 0.032 Uiso 1 1 calc R U . . .
C113 C 0.3345(5) 1.1969(4) 0.05700(18) 0.0170(10) Uani 1 1 d . . . . .
C208 C 0.3433(5) 0.7990(4) 0.5250(2) 0.0311(12) Uani 1 1 d . . . . .
H208 H 0.380737 0.74937 0.501155 0.037 Uiso 1 1 calc R U . . .
C115 C 0.2509(5) 1.2205(4) -0.0380(2) 0.0270(12) Uani 1 1 d . . . . .
H115 H 0.25506 1.200516 -0.074562 0.032 Uiso 1 1 calc R U . . .
C221 C 0.0435(5) 0.7746(4) 0.3367(2) 0.0346(13) Uani 1 1 d . . . . .
H221 H 0.04064 0.765189 0.298297 0.042 Uiso 1 1 calc R U . . .
C105 C 0.3870(5) 0.8206(4) 0.2120(2) 0.0285(12) Uani 1 1 d . . . . .
H105 H 0.421899 0.779118 0.245837 0.034 Uiso 1 1 calc R U . . .
C207 C 0.2888(5) 0.9038(4) 0.5004(2) 0.0226(11) Uani 1 1 d . . . . .
C216 C 0.1391(6) 1.3094(4) 0.3873(2) 0.0365(14) Uani 1 1 d . . . . .
H216 H 0.110617 1.384529 0.381434 0.044 Uiso 1 1 calc R U . . .
C211 C 0.2314(5) 0.9453(5) 0.5971(2) 0.0360(13) Uani 1 1 d . . . . .
H211 H 0.194016 0.994545 0.621191 0.043 Uiso 1 1 calc R U . . .
C114 C 0.3406(5) 1.1660(4) 0.0023(2) 0.0261(11) Uani 1 1 d . . . . .
H114 H 0.404832 1.108918 -0.006661 0.031 Uiso 1 1 calc R U . . .
C205 C 0.5952(5) 0.7709(4) 0.3459(2) 0.0321(13) Uani 1 1 d . . . . .
H205 H 0.628941 0.697319 0.347655 0.039 Uiso 1 1 calc R U . . .
C220 C 0.1358(5) 0.8448(4) 0.3493(2) 0.0265(11) Uani 1 1 d . . . . .
H220 H 0.194519 0.882477 0.319461 0.032 Uiso 1 1 calc R U . . .
C212 C 0.2314(5) 0.9762(4) 0.5374(2) 0.0272(12) Uani 1 1 d . . . . .
H212 H 0.19282 1.046123 0.521321 0.033 Uiso 1 1 calc R U . . .
C210 C 0.2862(6) 0.8423(5) 0.6209(2) 0.0417(15) Uani 1 1 d . . . . .
H210 H 0.286187 0.821741 0.661332 0.05 Uiso 1 1 calc R U . . .
C214 C 0.3047(5) 1.1583(4) 0.4231(2) 0.0295(12) Uani 1 1 d . . . . .
H214 H 0.387533 1.131924 0.440612 0.035 Uiso 1 1 calc R U . . .
C209 C 0.3418(6) 0.7684(5) 0.5856(3) 0.0428(15) Uani 1 1 d . . . . .
H209 H 0.378293 0.698158 0.602271 0.051 Uiso 1 1 calc R U . . .
C206 C 0.4780(5) 0.7974(4) 0.3811(2) 0.0275(12) Uani 1 1 d . . . . .
H206 H 0.432106 0.741729 0.406358 0.033 Uiso 1 1 calc R U . . .
C3S C 0.9892(7) 0.0097(4) 0.2201(2) 0.0463(16) Uani 1 1 d . U . . .
H3S1 H 0.987244 0.066033 0.185557 0.07 Uiso 1 1 calc R U . . .
H3S2 H 0.933589 -0.048445 0.21609 0.07 Uiso 1 1 calc R U . . .
H3S3 H 1.084677 -0.01981 0.225243 0.07 Uiso 1 1 calc R U . . .
C223 C -0.0425(5) 0.7344(4) 0.4372(2) 0.0344(13) Uani 1 1 d . . . . .
H223 H -0.103888 0.698413 0.4665 0.041 Uiso 1 1 calc R U . . .
C215 C 0.2628(6) 1.2710(4) 0.4130(2) 0.0377(14) Uani 1 1 d . . . . .
H215 H 0.318069 1.320477 0.423589 0.045 Uiso 1 1 calc R U . . .
C222 C -0.0436(5) 0.7192(4) 0.3805(2) 0.0356(13) Uani 1 1 d . . . . .
H222 H -0.103646 0.671027 0.37185 0.043 Uiso 1 1 calc R U . . .
O1S O 0.3618(7) 0.5788(4) 0.4797(3) 0.109(2) Uani 1 1 d . U . . .
H1S H 0.391418 0.548363 0.452139 0.163 Uiso 1 1 calc R U . . .
C2S C 0.3457(6) 0.5542(5) 0.3378(3) 0.0534(17) Uani 1 1 d . . . . .
H2S1 H 0.279858 0.606658 0.353708 0.08 Uiso 1 1 calc R U . . .
H2S2 H 0.295405 0.499473 0.326401 0.08 Uiso 1 1 calc R U . . .
H2S3 H 0.399637 0.591684 0.304173 0.08 Uiso 1 1 calc R U . . .
C1S C 0.2651(9) 0.5079(7) 0.5203(3) 0.091(3) Uani 1 1 d . U . . .
H1S1 H 0.315873 0.439622 0.536187 0.137 Uiso 1 1 calc R U . . .
H1S2 H 0.189807 0.492941 0.499609 0.137 Uiso 1 1 calc R U . . .
H1S3 H 0.226872 0.545168 0.55157 0.137 Uiso 1 1 calc R U . . .
H11 H 0.386(4) 0.527(3) 0.0409(16) 0.005(10) Uiso 1 1 d . . . . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 N1 1.663(4) . ?
Re1 C5 2.100(5) . ?
Re1 C2 2.100(6) . ?
Re1 C4 2.108(5) . ?
Re1 C3 2.108(5) . ?
Re1 N6 2.522(3) . ?
P1 C107 1.793(4) . ?
P1 C113 1.797(4) . ?
P1 C119 1.799(4) . ?
P1 C101 1.805(4) . ?
P2 C219 1.792(4) . ?
P2 C207 1.794(5) . ?
P2 C213 1.795(5) . ?
P2 C201 1.796(4) . ?
N6 C6 1.339(5) . ?
N6 C10 1.341(5) . ?
O3S C3S 1.382(6) . ?
N3 C3 1.148(6) . ?
O2S C2S 1.461(6) . ?
C4 N4 1.161(6) . ?
C5 N5 1.144(6) . ?
C7 C6 1.377(6) . ?
C7 C8 1.395(6) . ?
C10 C9 1.370(6) . ?
C218 C213 1.385(6) . ?
C218 C217 1.388(7) . ?
C2 N2 1.141(6) . ?
C121 C120 1.381(6) . ?
C121 C122 1.383(6) . ?
C122 C123 1.381(6) . ?
C104 C103 1.372(7) . ?
C104 C105 1.394(6) . ?
C9 C8 1.396(6) . ?
C11 C11 1.328(9) 2_665 ?
C11 C8 1.471(6) . ?
C116 C117 1.376(7) . ?
C116 C115 1.383(7) . ?
C202 C201 1.381(6) . ?
C202 C203 1.389(6) . ?
C123 C124 1.379(6) . ?
C101 C102 1.382(6) . ?
C101 C106 1.395(6) . ?
C103 C102 1.389(6) . ?
C217 C216 1.360(7) . ?
C204 C205 1.379(7) . ?
C204 C203 1.386(7) . ?
C219 C224 1.391(6) . ?
C219 C220 1.391(6) . ?
C124 C119 1.397(6) . ?
C213 C214 1.403(6) . ?
C118 C117 1.381(6) . ?
C118 C113 1.384(6) . ?
C224 C223 1.383(6) . ?
C108 C109 1.381(6) . ?
C108 C107 1.396(6) . ?
C201 C206 1.398(6) . ?
C106 C105 1.387(6) . ?
C107 C112 1.394(6) . ?
C111 C110 1.371(7) . ?
C111 C112 1.380(6) . ?
C120 C119 1.393(6) . ?
C109 C110 1.379(6) . ?
C113 C114 1.398(6) . ?
C208 C207 1.387(7) . ?
C208 C209 1.392(7) . ?
C115 C114 1.373(6) . ?
C221 C222 1.372(7) . ?
C221 C220 1.388(7) . ?
C207 C212 1.398(6) . ?
C216 C215 1.383(8) . ?
C211 C210 1.365(8) . ?
C211 C212 1.374(7) . ?
C205 C206 1.372(7) . ?
C210 C209 1.381(8) . ?
C214 C215 1.393(7) . ?
C223 C222 1.376(7) . ?
O1S C1S 1.479(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Re1 C5 100.47(18) . . ?
N1 Re1 C2 98.1(2) . . ?
C5 Re1 C2 87.73(18) . . ?
N1 Re1 C4 98.6(2) . . ?
C5 Re1 C4 89.17(17) . . ?
C2 Re1 C4 163.24(17) . . ?
N1 Re1 C3 100.40(18) . . ?
C5 Re1 C3 159.13(16) . . ?
C2 Re1 C3 89.78(18) . . ?
C4 Re1 C3 87.27(17) . . ?
N1 Re1 N6 178.56(17) . . ?
C5 Re1 N6 79.16(14) . . ?
C2 Re1 N6 80.48(16) . . ?
C4 Re1 N6 82.76(14) . . ?
C3 Re1 N6 79.99(14) . . ?
C107 P1 C113 108.5(2) . . ?
C107 P1 C119 106.7(2) . . ?
C113 P1 C119 111.7(2) . . ?
C107 P1 C101 111.3(2) . . ?
C113 P1 C101 109.3(2) . . ?
C119 P1 C101 109.2(2) . . ?
C219 P2 C207 108.0(2) . . ?
C219 P2 C213 112.5(2) . . ?
C207 P2 C213 107.6(2) . . ?
C219 P2 C201 105.8(2) . . ?
C207 P2 C201 113.5(2) . . ?
C213 P2 C201 109.5(2) . . ?
C6 N6 C10 116.3(4) . . ?
C6 N6 Re1 123.3(3) . . ?
C10 N6 Re1 120.2(3) . . ?
N4 C4 Re1 178.4(4) . . ?
N5 C5 Re1 177.2(4) . . ?
N3 C3 Re1 176.6(4) . . ?
C6 C7 C8 119.9(4) . . ?
N6 C10 C9 124.2(4) . . ?
N6 C6 C7 123.5(4) . . ?
C213 C218 C217 119.7(5) . . ?
N2 C2 Re1 179.5(5) . . ?
C120 C121 C122 119.7(4) . . ?
C123 C122 C121 120.8(4) . . ?
C103 C104 C105 119.8(4) . . ?
C10 C9 C8 119.5(4) . . ?
C11 C11 C8 124.2(5) 2_665 . ?
C117 C116 C115 120.2(4) . . ?
C201 C202 C203 120.2(4) . . ?
C122 C123 C124 120.2(4) . . ?
C102 C101 C106 119.9(4) . . ?
C102 C101 P1 122.2(3) . . ?
C106 C101 P1 117.8(3) . . ?
C104 C103 C102 121.0(4) . . ?
C216 C217 C218 120.6(5) . . ?
C205 C204 C203 120.3(5) . . ?
C7 C8 C9 116.4(4) . . ?
C7 C8 C11 119.8(4) . . ?
C9 C8 C11 123.7(4) . . ?
C224 C219 C220 119.6(4) . . ?
C224 C219 P2 121.1(3) . . ?
C220 C219 P2 119.2(3) . . ?
C123 C124 C119 119.3(4) . . ?
C218 C213 C214 120.0(4) . . ?
C218 C213 P2 121.4(4) . . ?
C214 C213 P2 118.6(4) . . ?
C117 C118 C113 119.9(4) . . ?
C223 C224 C219 119.9(5) . . ?
C109 C108 C107 119.7(4) . . ?
C202 C201 C206 119.6(4) . . ?
C202 C201 P2 121.3(4) . . ?
C206 C201 P2 119.0(4) . . ?
C105 C106 C101 120.1(4) . . ?
C101 C102 C103 119.5(4) . . ?
C112 C107 C108 119.7(4) . . ?
C112 C107 P1 119.4(3) . . ?
C108 C107 P1 120.0(3) . . ?
C110 C111 C112 120.1(4) . . ?
C121 C120 C119 119.8(4) . . ?
C111 C112 C107 119.7(4) . . ?
C110 C109 C108 120.0(4) . . ?
C120 C119 C124 120.3(4) . . ?
C120 C119 P1 120.3(3) . . ?
C124 C119 P1 119.4(3) . . ?
C204 C203 C202 119.5(5) . . ?
C111 C110 C109 120.8(4) . . ?
C116 C117 C118 120.1(5) . . ?
C118 C113 C114 119.9(4) . . ?
C118 C113 P1 122.3(3) . . ?
C114 C113 P1 117.8(3) . . ?
C207 C208 C209 119.8(5) . . ?
C114 C115 C116 120.4(4) . . ?
C222 C221 C220 120.3(5) . . ?
C106 C105 C104 119.7(4) . . ?
C208 C207 C212 118.9(5) . . ?
C208 C207 P2 120.6(4) . . ?
C212 C207 P2 120.0(4) . . ?
C217 C216 C215 120.7(5) . . ?
C210 C211 C212 119.9(5) . . ?
C115 C114 C113 119.5(4) . . ?
C206 C205 C204 120.3(5) . . ?
C221 C220 C219 119.7(5) . . ?
C211 C212 C207 120.8(5) . . ?
C211 C210 C209 120.7(5) . . ?
C215 C214 C213 119.0(5) . . ?
C210 C209 C208 120.0(5) . . ?
C205 C206 C201 120.0(5) . . ?
C222 C223 C224 120.2(5) . . ?
C216 C215 C214 120.1(5) . . ?
C221 C222 C223 120.3(5) . . ?



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

data_Re2-bpee_140K
_database_code_depnum_ccdc_archive 'CCDC 2329297'
loop_
_audit_author_name
_audit_author_address
'Michal Liberka'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2024-01-29 deposited with the CCDC.	2024-10-01 downloaded from the CCDC.
;

_audit_creation_date             2022-09-20T18:43:29-00:00
_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 H10 N12 Re2, 4(C24 H20 P), 6(C H4 O)'
_chemical_formula_sum            'C122 H114 N12 O6 P4 Re2'
_chemical_formula_weight         2340.55

#----------------------------------------------------------------------------#
#                   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                   9.5916(13)
_cell_length_b                   12.3976(17)
_cell_length_c                   23.419(3)
_cell_angle_alpha                78.791(4)
_cell_angle_beta                 84.065(4)
_cell_angle_gamma                84.258(5)
_cell_volume                     2707.9(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    44018
_cell_measurement_theta_min      2.594
_cell_measurement_theta_max      25.028
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1188

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

_exptl_absorpt_coefficient_mu    2.354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5943
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'

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

_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_number            44018
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.594
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_full        25.028
_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             9569
_reflns_number_gt                8193
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_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)+(0.0208P)²+5.3489P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9569
_refine_ls_number_parameters     662
_refine_ls_number_restraints     18
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.0779
_refine_ls_wR_factor_gt          0.0744
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.864
_refine_diff_density_min         -1.231
_refine_diff_density_rms         0.108

#----------------------------------------------------------------------------#
#                   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 0.95577(2) 0.53593(2) 0.21915(2) 0.01963(6) Uani 1 1 d . . . . .
P1 P 0.44751(12) 1.11901(10) 0.10963(5) 0.0185(3) Uani 1 1 d . . . . .
P2 P 0.26973(13) 0.93949(10) 0.42340(5) 0.0214(3) Uani 1 1 d . . . . .
N6 N 0.7702(4) 0.5125(3) 0.15443(16) 0.0177(8) Uani 1 1 d . . . . .
O3S O 0.9349(5) 0.0552(3) 0.26850(17) 0.0554(12) Uani 1 1 d . . . . .
H3S H 0.952266 0.119995 0.263014 0.083 Uiso 1 1 calc R U . . .
N3 N 0.8311(4) 0.7908(3) 0.17910(18) 0.0296(10) Uani 1 1 d . . . . .
O2S O 0.4391(4) 0.5012(3) 0.38144(18) 0.0577(12) Uani 1 1 d . . . . .
H2S H 0.518358 0.49019 0.365782 0.087 Uiso 1 1 calc R U . . .
C4 C 1.0844(5) 0.5566(4) 0.1392(2) 0.0218(11) Uani 1 1 d . . . . .
C5 C 0.9811(5) 0.3645(4) 0.2231(2) 0.0257(11) Uani 1 1 d . . . . .
C3 C 0.8773(5) 0.7016(4) 0.19482(19) 0.0217(11) Uani 1 1 d . . . . .
N4 N 1.1506(4) 0.5699(3) 0.0951(2) 0.0313(10) Uani 1 1 d . . . . .
N5 N 0.9892(5) 0.2709(4) 0.2245(2) 0.0400(12) Uani 1 1 d . . . . .
C7 C 0.5438(5) 0.5591(4) 0.1184(2) 0.0230(11) Uani 1 1 d . . . . .
H7 H 0.453537 0.592963 0.123422 0.028 Uiso 1 1 calc R U . . .
C10 C 0.8041(4) 0.4556(3) 0.11073(19) 0.0180(10) Uani 1 1 d . . . . .
H10 H 0.892266 0.417073 0.108743 0.022 Uiso 1 1 calc R U . . .
C6 C 0.6401(5) 0.5622(4) 0.1576(2) 0.0225(11) Uani 1 1 d . . . . .
H6 H 0.613318 0.600804 0.18784 0.027 Uiso 1 1 calc R U . . .
C218 C 0.0985(5) 1.1248(4) 0.3795(2) 0.0302(12) Uani 1 1 d . . . . .
H218 H 0.044266 1.076503 0.367559 0.036 Uiso 1 1 calc R U . . .
C2 C 0.7848(6) 0.5097(4) 0.2822(2) 0.0284(12) Uani 1 1 d . . . . .
N2 N 0.6902(6) 0.4942(4) 0.3165(2) 0.0478(13) Uani 1 1 d . . . . .
C121 C 0.5913(5) 1.2824(4) 0.2231(2) 0.0249(11) Uani 1 1 d . . . . .
H121 H 0.676217 1.30681 0.229191 0.03 Uiso 1 1 calc R U . . .
C122 C 0.4717(5) 1.3022(4) 0.2591(2) 0.0287(12) Uani 1 1 d . . . . .
H122 H 0.476051 1.340797 0.289119 0.034 Uiso 1 1 calc R U . . .
C104 C 0.2864(5) 0.7801(4) 0.1843(2) 0.0288(12) Uani 1 1 d . . . . .
H104 H 0.254653 0.711045 0.199726 0.035 Uiso 1 1 calc R U . . .
C9 C 0.7152(4) 0.4516(4) 0.06901(19) 0.0186(10) Uani 1 1 d . . . . .
H9 H 0.744816 0.412722 0.039152 0.022 Uiso 1 1 calc R U . . .
C11 C 0.4816(5) 0.5099(4) 0.0268(2) 0.0194(10) Uani 1 1 d . . . . .
C116 C 0.1546(5) 1.3041(4) -0.0244(2) 0.0309(13) Uani 1 1 d . . . . .
H116 H 0.092155 1.339052 -0.051401 0.037 Uiso 1 1 calc R U . . .
C202 C 0.4949(5) 0.9900(4) 0.3409(2) 0.0245(11) Uani 1 1 d . . . . .
H202 H 0.461106 1.063472 0.33903 0.029 Uiso 1 1 calc R U . . .
C123 C 0.3451(5) 1.2646(4) 0.2506(2) 0.0292(12) Uani 1 1 d . . . . .
H123 H 0.26474 1.278622 0.274762 0.035 Uiso 1 1 calc R U . . .
C101 C 0.3819(5) 0.9859(4) 0.13773(19) 0.0190(10) Uani 1 1 d . . . . .
C103 C 0.2339(5) 0.8416(4) 0.1351(2) 0.0312(12) Uani 1 1 d . . . . .
H103 H 0.165545 0.814525 0.117471 0.037 Uiso 1 1 calc R U . . .
C217 C 0.0581(6) 1.2373(4) 0.3703(2) 0.0356(13) Uani 1 1 d . . . . .
H217 H -0.023884 1.264119 0.352445 0.043 Uiso 1 1 calc R U . . .
C204 C 0.6622(5) 0.8547(5) 0.3076(2) 0.0326(13) Uani 1 1 d . . . . .
H204 H 0.741191 0.836689 0.283614 0.039 Uiso 1 1 calc R U . . .
C8 C 0.5806(4) 0.5057(3) 0.07121(19) 0.0171(10) Uani 1 1 d . . . . .
C219 C 0.1397(5) 0.8581(4) 0.4067(2) 0.0205(10) Uani 1 1 d . . . . .
C124 C 0.3382(5) 1.2063(4) 0.2062(2) 0.0256(11) Uani 1 1 d . . . . .
H124 H 0.254091 1.179558 0.201073 0.031 Uiso 1 1 calc R U . . .
C213 C 0.2198(5) 1.0849(4) 0.4067(2) 0.0241(11) Uani 1 1 d . . . . .
C118 C 0.2402(5) 1.2830(4) 0.0695(2) 0.0253(11) Uani 1 1 d . . . . .
H118 H 0.237203 1.304823 0.105488 0.03 Uiso 1 1 calc R U . . .
C224 C 0.0497(5) 0.8039(4) 0.4508(2) 0.0312(12) Uani 1 1 d . . . . .
H224 H 0.051107 0.813838 0.489057 0.037 Uiso 1 1 calc R U . . .
C108 C 0.7184(5) 1.0199(4) 0.09736(19) 0.0213(10) Uani 1 1 d . . . . .
H108 H 0.688745 0.963291 0.126988 0.026 Uiso 1 1 calc R U . . .
N1 N 1.0748(5) 0.5502(3) 0.26321(19) 0.0376(11) Uani 1 1 d . . . . .
C201 C 0.4272(5) 0.9076(4) 0.3792(2) 0.0224(11) Uani 1 1 d . . . . .
C106 C 0.4332(5) 0.9236(4) 0.1883(2) 0.0297(12) Uani 1 1 d . . . . .
H106 H 0.498987 0.951349 0.206949 0.036 Uiso 1 1 calc R U . . .
C102 C 0.2816(5) 0.9442(4) 0.1110(2) 0.0282(12) Uani 1 1 d . . . . .
H102 H 0.246457 0.985036 0.07713 0.034 Uiso 1 1 calc R U . . .
C107 C 0.6219(5) 1.1059(4) 0.07437(19) 0.0180(10) Uani 1 1 d . . . . .
C111 C 0.8091(5) 1.1900(4) 0.0099(2) 0.0277(12) Uani 1 1 d . . . . .
H111 H 0.840131 1.246652 -0.019363 0.033 Uiso 1 1 calc R U . . .
C120 C 0.5847(5) 1.2265(4) 0.1781(2) 0.0213(10) Uani 1 1 d . . . . .
H120 H 0.664818 1.214475 0.153401 0.026 Uiso 1 1 calc R U . . .
C112 C 0.6680(5) 1.1908(4) 0.0306(2) 0.0230(11) Uani 1 1 d . . . . .
H112 H 0.604446 1.248016 0.015243 0.028 Uiso 1 1 calc R U . . .
C109 C 0.8588(5) 1.0201(4) 0.0755(2) 0.0267(12) Uani 1 1 d . . . . .
H109 H 0.923114 0.962371 0.089675 0.032 Uiso 1 1 calc R U . . .
C119 C 0.4588(5) 1.1879(4) 0.16942(18) 0.0186(10) Uani 1 1 d . . . . .
C203 C 0.6132(5) 0.9628(4) 0.3053(2) 0.0300(12) Uani 1 1 d . . . . .
H203 H 0.658932 1.018092 0.27984 0.036 Uiso 1 1 calc R U . . .
C110 C 0.9023(5) 1.1055(4) 0.0329(2) 0.0298(12) Uani 1 1 d . . . . .
H110 H 0.996899 1.106132 0.019294 0.036 Uiso 1 1 calc R U . . .
C117 C 0.1508(5) 1.3364(4) 0.0290(2) 0.0316(12) Uani 1 1 d . . . . .
H117 H 0.087763 1.39432 0.037461 0.038 Uiso 1 1 calc R U . . .
C113 C 0.3345(5) 1.1970(4) 0.05728(19) 0.0199(10) Uani 1 1 d . . . . .
C208 C 0.3439(6) 0.7983(5) 0.5249(2) 0.0381(14) Uani 1 1 d . . . . .
H208 H 0.381638 0.749192 0.500921 0.046 Uiso 1 1 calc R U . . .
C115 C 0.2498(6) 1.2207(4) -0.0379(2) 0.0323(13) Uani 1 1 d . . . . .
H115 H 0.253776 1.200864 -0.074403 0.039 Uiso 1 1 calc R U . . .
C221 C 0.0436(6) 0.7752(5) 0.3366(2) 0.0383(14) Uani 1 1 d . . . . .
H221 H 0.04045 0.765964 0.298306 0.046 Uiso 1 1 calc R U . . .
C105 C 0.3869(5) 0.8202(4) 0.2112(2) 0.0326(13) Uani 1 1 d . . . . .
H105 H 0.423237 0.778024 0.244519 0.039 Uiso 1 1 calc R U . . .
C207 C 0.2884(5) 0.9025(4) 0.5005(2) 0.0267(12) Uani 1 1 d . . . . .
C216 C 0.1382(6) 1.3088(4) 0.3874(2) 0.0406(15) Uani 1 1 d . . . . .
H216 H 0.109436 1.383763 0.381743 0.049 Uiso 1 1 calc R U . . .
C211 C 0.2323(6) 0.9433(5) 0.5971(2) 0.0425(15) Uani 1 1 d . . . . .
H211 H 0.195414 0.992386 0.621321 0.051 Uiso 1 1 calc R U . . .
C114 C 0.3399(5) 1.1661(4) 0.0027(2) 0.0294(12) Uani 1 1 d . . . . .
H114 H 0.403833 1.109045 -0.006206 0.035 Uiso 1 1 calc R U . . .
C205 C 0.5949(5) 0.7720(5) 0.3454(2) 0.0354(13) Uani 1 1 d . . . . .
H205 H 0.628875 0.698626 0.346841 0.042 Uiso 1 1 calc R U . . .
C220 C 0.1351(5) 0.8443(4) 0.3494(2) 0.0319(12) Uani 1 1 d . . . . .
H220 H 0.193813 0.881869 0.319606 0.038 Uiso 1 1 calc R U . . .
C212 C 0.2320(5) 0.9742(5) 0.5374(2) 0.0324(13) Uani 1 1 d . . . . .
H212 H 0.193379 1.04404 0.521502 0.039 Uiso 1 1 calc R U . . .
C210 C 0.2872(6) 0.8403(6) 0.6207(2) 0.0455(16) Uani 1 1 d . . . . .
H210 H 0.286606 0.819481 0.661035 0.055 Uiso 1 1 calc R U . . .
C214 C 0.3040(6) 1.1577(4) 0.4233(2) 0.0363(13) Uani 1 1 d . . . . .
H214 H 0.386516 1.131659 0.440866 0.044 Uiso 1 1 calc R U . . .
C209 C 0.3435(6) 0.7666(5) 0.5856(3) 0.0472(16) Uani 1 1 d . . . . .
H209 H 0.380673 0.69664 0.602094 0.057 Uiso 1 1 calc R U . . .
C206 C 0.4775(5) 0.7981(4) 0.3809(2) 0.0320(12) Uani 1 1 d . . . . .
H206 H 0.431839 0.742319 0.405964 0.038 Uiso 1 1 calc R U . . .
C3S C 0.9864(7) 0.0103(5) 0.2201(3) 0.0543(17) Uani 1 1 d . U . . .
H3S1 H 0.98425 0.06687 0.18573 0.081 Uiso 1 1 calc R U . . .
H3S2 H 0.929195 -0.046799 0.216401 0.081 Uiso 1 1 calc R U . . .
H3S3 H 1.081461 -0.02025 0.224634 0.081 Uiso 1 1 calc R U . . .
C223 C -0.0425(6) 0.7349(4) 0.4375(3) 0.0395(14) Uani 1 1 d . . . . .
H223 H -0.103786 0.69896 0.466806 0.047 Uiso 1 1 calc R U . . .
C215 C 0.2609(6) 1.2704(5) 0.4129(3) 0.0444(15) Uani 1 1 d . . . . .
H215 H 0.315974 1.319992 0.423244 0.053 Uiso 1 1 calc R U . . .
C222 C -0.0433(6) 0.7196(4) 0.3810(3) 0.0415(15) Uani 1 1 d . . . . .
H222 H -0.103003 0.67128 0.372492 0.05 Uiso 1 1 calc R U . . .
O1S O 0.3609(7) 0.5786(5) 0.4787(3) 0.127(2) Uani 1 1 d . U . . .
H1S H 0.390075 0.547692 0.451386 0.19 Uiso 1 1 calc R U . . .
C2S C 0.3449(6) 0.5546(5) 0.3370(3) 0.0574(18) Uani 1 1 d . . . . .
H2S1 H 0.278909 0.607077 0.352729 0.086 Uiso 1 1 calc R U . . .
H2S2 H 0.294942 0.49987 0.325682 0.086 Uiso 1 1 calc R U . . .
H2S3 H 0.399033 0.591868 0.303518 0.086 Uiso 1 1 calc R U . . .
C1S C 0.2646(9) 0.5082(7) 0.5199(4) 0.100(3) Uani 1 1 d . U . . .
H1S1 H 0.315266 0.44001 0.535747 0.15 Uiso 1 1 calc R U . . .
H1S2 H 0.18887 0.493233 0.499578 0.15 Uiso 1 1 calc R U . . .
H1S3 H 0.227293 0.545746 0.55105 0.15 Uiso 1 1 calc R U . . .
H11 H 0.387(5) 0.532(3) 0.0381(18) 0.017(12) Uiso 1 1 d . . . . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 N1 1.660(4) . ?
Re1 C2 2.096(5) . ?
Re1 C5 2.099(5) . ?
Re1 C3 2.106(5) . ?
Re1 C4 2.120(5) . ?
Re1 N6 2.526(3) . ?
P1 C119 1.794(4) . ?
P1 C113 1.794(4) . ?
P1 C107 1.794(5) . ?
P1 C101 1.804(4) . ?
P2 C201 1.796(5) . ?
P2 C213 1.795(5) . ?
P2 C207 1.797(5) . ?
P2 C219 1.797(4) . ?
N6 C6 1.337(6) . ?
N6 C10 1.348(5) . ?
O3S C3S 1.382(6) . ?
O3S H3S 0.82 . ?
N3 C3 1.154(6) . ?
O2S C2S 1.464(7) . ?
O2S H2S 0.82 . ?
C4 N4 1.146(6) . ?
C5 N5 1.151(6) . ?
C7 C6 1.376(6) . ?
C7 C8 1.394(6) . ?
C7 H7 0.93 . ?
C10 C9 1.373(6) . ?
C10 H10 0.93 . ?
C6 H6 0.93 . ?
C218 C213 1.385(7) . ?
C218 C217 1.392(7) . ?
C218 H218 0.93 . ?
C2 N2 1.153(6) . ?
C121 C120 1.380(6) . ?
C121 C122 1.383(7) . ?
C121 H121 0.93 . ?
C122 C123 1.390(7) . ?
C122 H122 0.93 . ?
C104 C103 1.366(7) . ?
C104 C105 1.385(7) . ?
C104 H104 0.93 . ?
C9 C8 1.395(6) . ?
C9 H9 0.93 . ?
C11 C11 1.329(9) 2_665 ?
C11 C8 1.470(6) . ?
C11 H11 0.95(4) . ?
C116 C115 1.371(7) . ?
C116 C117 1.382(7) . ?
C116 H116 0.93 . ?
C202 C201 1.388(6) . ?
C202 C203 1.391(6) . ?
C202 H202 0.93 . ?
C123 C124 1.387(6) . ?
C123 H123 0.93 . ?
C101 C102 1.390(6) . ?
C101 C106 1.390(6) . ?
C103 C102 1.389(6) . ?
C103 H103 0.93 . ?
C217 C216 1.369(8) . ?
C217 H217 0.93 . ?
C204 C203 1.368(7) . ?
C204 C205 1.383(7) . ?
C204 H204 0.93 . ?
C219 C224 1.387(7) . ?
C219 C220 1.393(6) . ?
C124 C119 1.396(6) . ?
C124 H124 0.93 . ?
C213 C214 1.402(7) . ?
C118 C117 1.373(6) . ?
C118 C113 1.382(6) . ?
C118 H118 0.93 . ?
C224 C223 1.387(7) . ?
C224 H224 0.93 . ?
C108 C109 1.391(6) . ?
C108 C107 1.402(6) . ?
C108 H108 0.93 . ?
C201 C206 1.389(7) . ?
C106 C105 1.387(6) . ?
C106 H106 0.93 . ?
C102 H102 0.93 . ?
C107 C112 1.390(6) . ?
C111 C110 1.371(7) . ?
C111 C112 1.389(6) . ?
C111 H111 0.93 . ?
C120 C119 1.390(6) . ?
C120 H120 0.93 . ?
C112 H112 0.93 . ?
C109 C110 1.372(7) . ?
C109 H109 0.93 . ?
C203 H203 0.93 . ?
C110 H110 0.93 . ?
C117 H117 0.93 . ?
C113 C114 1.398(6) . ?
C208 C207 1.385(7) . ?
C208 C209 1.398(7) . ?
C208 H208 0.93 . ?
C115 C114 1.383(7) . ?
C115 H115 0.93 . ?
C221 C220 1.378(7) . ?
C221 C222 1.381(8) . ?
C221 H221 0.93 . ?
C105 H105 0.93 . ?
C207 C212 1.392(7) . ?
C216 C215 1.375(8) . ?
C216 H216 0.93 . ?
C211 C210 1.365(8) . ?
C211 C212 1.377(7) . ?
C211 H211 0.93 . ?
C114 H114 0.93 . ?
C205 C206 1.380(7) . ?
C205 H205 0.93 . ?
C220 H220 0.93 . ?
C212 H212 0.93 . ?
C210 C209 1.380(8) . ?
C210 H210 0.93 . ?
C214 C215 1.398(7) . ?
C214 H214 0.93 . ?
C209 H209 0.93 . ?
C206 H206 0.93 . ?
C3S H3S1 0.96 . ?
C3S H3S2 0.96 . ?
C3S H3S3 0.96 . ?
C223 C222 1.374(8) . ?
C223 H223 0.93 . ?
C215 H215 0.93 . ?
C222 H222 0.93 . ?
O1S C1S 1.481(8) . ?
O1S H1S 0.82 . ?
C2S H2S1 0.96 . ?
C2S H2S2 0.96 . ?
C2S H2S3 0.96 . ?
C1S H1S1 0.96 . ?
C1S H1S2 0.96 . ?
C1S H1S3 0.96 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Re1 C2 98.1(2) . . ?
N1 Re1 C5 100.40(19) . . ?
C2 Re1 C5 87.74(18) . . ?
N1 Re1 C3 100.16(19) . . ?
C2 Re1 C3 89.72(18) . . ?
C5 Re1 C3 159.43(17) . . ?
N1 Re1 C4 98.6(2) . . ?
C2 Re1 C4 163.29(17) . . ?
C5 Re1 C4 89.08(18) . . ?
C3 Re1 C4 87.50(17) . . ?
N1 Re1 N6 178.49(18) . . ?
C2 Re1 N6 80.44(16) . . ?
C5 Re1 N6 79.33(15) . . ?
C3 Re1 N6 80.13(14) . . ?
C4 Re1 N6 82.84(14) . . ?
C119 P1 C113 111.9(2) . . ?
C119 P1 C107 106.6(2) . . ?
C113 P1 C107 108.4(2) . . ?
C119 P1 C101 109.0(2) . . ?
C113 P1 C101 109.5(2) . . ?
C107 P1 C101 111.4(2) . . ?
C201 P2 C213 109.6(2) . . ?
C201 P2 C207 113.3(2) . . ?
C213 P2 C207 108.0(2) . . ?
C201 P2 C219 105.8(2) . . ?
C213 P2 C219 112.5(2) . . ?
C207 P2 C219 107.8(2) . . ?
C6 N6 C10 116.6(4) . . ?
C6 N6 Re1 123.2(3) . . ?
C10 N6 Re1 119.9(3) . . ?
C3S O3S H3S 109.5 . . ?
C2S O2S H2S 109.5 . . ?
N4 C4 Re1 177.8(4) . . ?
N5 C5 Re1 177.0(4) . . ?
N3 C3 Re1 176.4(4) . . ?
C6 C7 C8 120.5(4) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
N6 C10 C9 123.4(4) . . ?
N6 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
N6 C6 C7 123.3(4) . . ?
N6 C6 H6 118.4 . . ?
C7 C6 H6 118.4 . . ?
C213 C218 C217 119.7(5) . . ?
C213 C218 H218 120.1 . . ?
C217 C218 H218 120.1 . . ?
N2 C2 Re1 179.0(5) . . ?
C120 C121 C122 120.0(4) . . ?
C120 C121 H121 120 . . ?
C122 C121 H121 120 . . ?
C121 C122 C123 120.2(4) . . ?
C121 C122 H122 119.9 . . ?
C123 C122 H122 119.9 . . ?
C103 C104 C105 120.2(5) . . ?
C103 C104 H104 119.9 . . ?
C105 C104 H104 119.9 . . ?
C10 C9 C8 120.3(4) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C11 C11 C8 124.4(5) 2_665 . ?
C11 C11 H11 121(3) 2_665 . ?
C8 C11 H11 115(3) . . ?
C115 C116 C117 120.4(5) . . ?
C115 C116 H116 119.8 . . ?
C117 C116 H116 119.8 . . ?
C201 C202 C203 120.1(5) . . ?
C201 C202 H202 120 . . ?
C203 C202 H202 120 . . ?
C124 C123 C122 120.2(4) . . ?
C124 C123 H123 119.9 . . ?
C122 C123 H123 119.9 . . ?
C102 C101 C106 119.2(4) . . ?
C102 C101 P1 122.5(4) . . ?
C106 C101 P1 118.3(3) . . ?
C104 C103 C102 120.6(5) . . ?
C104 C103 H103 119.7 . . ?
C102 C103 H103 119.7 . . ?
C216 C217 C218 120.4(5) . . ?
C216 C217 H217 119.8 . . ?
C218 C217 H217 119.8 . . ?
C203 C204 C205 120.3(5) . . ?
C203 C204 H204 119.9 . . ?
C205 C204 H204 119.9 . . ?
C7 C8 C9 115.9(4) . . ?
C7 C8 C11 120.5(4) . . ?
C9 C8 C11 123.6(4) . . ?
C224 C219 C220 119.7(4) . . ?
C224 C219 P2 120.7(4) . . ?
C220 C219 P2 119.4(4) . . ?
C123 C124 C119 119.4(4) . . ?
C123 C124 H124 120.3 . . ?
C119 C124 H124 120.3 . . ?
C218 C213 C214 120.3(5) . . ?
C218 C213 P2 121.0(4) . . ?
C214 C213 P2 118.6(4) . . ?
C117 C118 C113 120.4(5) . . ?
C117 C118 H118 119.8 . . ?
C113 C118 H118 119.8 . . ?
C219 C224 C223 119.7(5) . . ?
C219 C224 H224 120.1 . . ?
C223 C224 H224 120.1 . . ?
C109 C108 C107 119.4(4) . . ?
C109 C108 H108 120.3 . . ?
C107 C108 H108 120.3 . . ?
C202 C201 C206 119.3(4) . . ?
C202 C201 P2 121.1(4) . . ?
C206 C201 P2 119.4(4) . . ?
C105 C106 C101 120.3(4) . . ?
C105 C106 H106 119.8 . . ?
C101 C106 H106 119.8 . . ?
C101 C102 C103 119.9(5) . . ?
C101 C102 H102 120 . . ?
C103 C102 H102 120 . . ?
C112 C107 C108 119.7(4) . . ?
C112 C107 P1 119.6(3) . . ?
C108 C107 P1 119.8(3) . . ?
C110 C111 C112 119.8(4) . . ?
C110 C111 H111 120.1 . . ?
C112 C111 H111 120.1 . . ?
C121 C120 C119 120.3(4) . . ?
C121 C120 H120 119.9 . . ?
C119 C120 H120 119.9 . . ?
C107 C112 C111 120.0(4) . . ?
C107 C112 H112 120 . . ?
C111 C112 H112 120 . . ?
C110 C109 C108 119.9(5) . . ?
C110 C109 H109 120 . . ?
C108 C109 H109 120 . . ?
C120 C119 C124 120.0(4) . . ?
C120 C119 P1 120.7(3) . . ?
C124 C119 P1 119.4(3) . . ?
C204 C203 C202 120.0(5) . . ?
C204 C203 H203 120 . . ?
C202 C203 H203 120 . . ?
C111 C110 C109 121.3(5) . . ?
C111 C110 H110 119.4 . . ?
C109 C110 H110 119.4 . . ?
C118 C117 C116 120.0(5) . . ?
C118 C117 H117 120 . . ?
C116 C117 H117 120 . . ?
C118 C113 C114 119.4(4) . . ?
C118 C113 P1 122.7(3) . . ?
C114 C113 P1 117.9(4) . . ?
C207 C208 C209 120.3(5) . . ?
C207 C208 H208 119.8 . . ?
C209 C208 H208 119.8 . . ?
C116 C115 C114 120.0(5) . . ?
C116 C115 H115 120 . . ?
C114 C115 H115 120 . . ?
C220 C221 C222 119.7(5) . . ?
C220 C221 H221 120.2 . . ?
C222 C221 H221 120.2 . . ?
C104 C105 C106 119.8(5) . . ?
C104 C105 H105 120.1 . . ?
C106 C105 H105 120.1 . . ?
C208 C207 C212 118.7(5) . . ?
C208 C207 P2 121.0(4) . . ?
C212 C207 P2 119.9(4) . . ?
C217 C216 C215 120.3(5) . . ?
C217 C216 H216 119.8 . . ?
C215 C216 H216 119.8 . . ?
C210 C211 C212 119.6(6) . . ?
C210 C211 H211 120.2 . . ?
C212 C211 H211 120.2 . . ?
C115 C114 C113 119.8(5) . . ?
C115 C114 H114 120.1 . . ?
C113 C114 H114 120.1 . . ?
C206 C205 C204 120.1(5) . . ?
C206 C205 H205 120 . . ?
C204 C205 H205 120 . . ?
C221 C220 C219 120.1(5) . . ?
C221 C220 H220 119.9 . . ?
C219 C220 H220 119.9 . . ?
C211 C212 C207 121.1(5) . . ?
C211 C212 H212 119.5 . . ?
C207 C212 H212 119.5 . . ?
C211 C210 C209 121.2(5) . . ?
C211 C210 H210 119.4 . . ?
C209 C210 H210 119.4 . . ?
C215 C214 C213 118.5(5) . . ?
C215 C214 H214 120.8 . . ?
C213 C214 H214 120.8 . . ?
C210 C209 C208 119.2(6) . . ?
C210 C209 H209 120.4 . . ?
C208 C209 H209 120.4 . . ?
C205 C206 C201 120.2(5) . . ?
C205 C206 H206 119.9 . . ?
C201 C206 H206 119.9 . . ?
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 . . ?
C222 C223 C224 119.9(5) . . ?
C222 C223 H223 120 . . ?
C224 C223 H223 120 . . ?
C216 C215 C214 120.8(5) . . ?
C216 C215 H215 119.6 . . ?
C214 C215 H215 119.6 . . ?
C223 C222 C221 120.8(5) . . ?
C223 C222 H222 119.6 . . ?
C221 C222 H222 119.6 . . ?
C1S O1S H1S 109.5 . . ?
O2S C2S H2S1 109.5 . . ?
O2S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
O2S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
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 . . ?



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

data_Re2-bpee_180K
_database_code_depnum_ccdc_archive 'CCDC 2329299'
loop_
_audit_author_name
_audit_author_address
'Michal Liberka'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2024-01-29 deposited with the CCDC.	2024-10-01 downloaded from the CCDC.
;

_audit_creation_date             2022-09-20T18:53:32-00:00
_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 H10 N12 Re2, 4(C24 H20 P), 6(C H4 O)'
_chemical_formula_sum            'C122 H114 N12 O6 P4 Re2'
_chemical_formula_weight         2340.55

#----------------------------------------------------------------------------#
#                   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                   9.6152(10)
_cell_length_b                   12.4253(13)
_cell_length_c                   23.423(2)
_cell_angle_alpha                78.727(3)
_cell_angle_beta                 83.954(4)
_cell_angle_gamma                84.253(4)
_cell_volume                     2720.0(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    44139
_cell_measurement_theta_min      2.588
_cell_measurement_theta_max      25.04
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1188

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

_exptl_absorpt_coefficient_mu    2.344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6043
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'

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

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_number            44139
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.588
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_full        25.04
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_coverage         0
_reflns_number_total             9607
_reflns_number_gt                7987
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_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)+(0.0247P)²+5.0746P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9607
_refine_ls_number_parameters     662
_refine_ls_number_restraints     20
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.059
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.0813
_refine_ls_wR_factor_gt          0.0765
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.811
_refine_diff_density_min         -0.997
_refine_diff_density_rms         0.108

#----------------------------------------------------------------------------#
#                   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 0.95270(2) 0.53721(2) 0.21931(2) 0.02472(7) Uani 1 1 d . . . . .
P1 P 0.44619(13) 1.11914(10) 0.10972(5) 0.0228(3) Uani 1 1 d . . . . .
P2 P 0.27046(14) 0.93846(11) 0.42341(6) 0.0280(3) Uani 1 1 d . . . . .
N6 N 0.7688(4) 0.5142(3) 0.15403(16) 0.0214(9) Uani 1 1 d . . . . .
O3S O 0.9372(5) 0.0575(3) 0.26760(19) 0.0733(14) Uani 1 1 d . . . . .
H3S H 0.954845 0.122143 0.261806 0.11 Uiso 1 1 calc R U . . .
N3 N 0.8305(5) 0.7915(4) 0.17899(19) 0.0391(11) Uani 1 1 d . . . . .
O2S O 0.4336(5) 0.5046(4) 0.3801(2) 0.0773(15) Uani 1 1 d D . . . .
H2S H 0.51252 0.493932 0.364102 0.116 Uiso 1 1 calc R U . . .
C4 C 1.0828(5) 0.5580(4) 0.1399(2) 0.0281(12) Uani 1 1 d . . . . .
C5 C 0.9776(5) 0.3663(4) 0.2239(2) 0.0299(12) Uani 1 1 d . . . . .
C3 C 0.8747(5) 0.7029(4) 0.1947(2) 0.0281(12) Uani 1 1 d . . . . .
N4 N 1.1498(5) 0.5697(4) 0.0956(2) 0.0389(11) Uani 1 1 d . . . . .
N5 N 0.9863(5) 0.2736(4) 0.2247(2) 0.0500(13) Uani 1 1 d . . . . .
C7 C 0.5431(5) 0.5601(4) 0.1181(2) 0.0265(11) Uani 1 1 d . . . . .
H7 H 0.452778 0.593434 0.123186 0.032 Uiso 1 1 calc R U . . .
C10 C 0.8022(5) 0.4571(4) 0.1104(2) 0.0219(11) Uani 1 1 d . . . . .
H10 H 0.889883 0.418234 0.108663 0.026 Uiso 1 1 calc R U . . .
C6 C 0.6384(5) 0.5637(4) 0.1569(2) 0.0247(11) Uani 1 1 d . . . . .
H6 H 0.611396 0.602534 0.186958 0.03 Uiso 1 1 calc R U . . .
C218 C 0.1012(6) 1.1242(5) 0.3801(2) 0.0385(14) Uani 1 1 d . . . . .
H218 H 0.047817 1.07682 0.367191 0.046 Uiso 1 1 calc R U . . .
C2 C 0.7808(6) 0.5115(4) 0.2817(2) 0.0368(13) Uani 1 1 d . . . . .
N2 N 0.6858(6) 0.4961(4) 0.3160(2) 0.0550(14) Uani 1 1 d . . . . .
C121 C 0.5868(6) 1.2833(4) 0.2229(2) 0.0313(12) Uani 1 1 d . . . . .
H121 H 0.671361 1.307339 0.229395 0.038 Uiso 1 1 calc R U . . .
C122 C 0.4682(6) 1.3036(4) 0.2582(2) 0.0363(13) Uani 1 1 d . . . . .
H122 H 0.47161 1.343735 0.287592 0.044 Uiso 1 1 calc R U . . .
C104 C 0.2861(6) 0.7803(4) 0.1845(2) 0.0390(14) Uani 1 1 d . . . . .
H104 H 0.254163 0.711426 0.199933 0.047 Uiso 1 1 calc R U . . .
C9 C 0.7151(5) 0.4528(4) 0.0688(2) 0.0233(11) Uani 1 1 d . . . . .
H9 H 0.745205 0.41408 0.039005 0.028 Uiso 1 1 calc R U . . .
C11 C 0.4827(5) 0.5095(4) 0.0267(2) 0.0228(11) Uani 1 1 d . . . . .
C116 C 0.1539(6) 1.3036(4) -0.0240(2) 0.0374(14) Uani 1 1 d . . . . .
H116 H 0.091963 1.338463 -0.051029 0.045 Uiso 1 1 calc R U . . .
C202 C 0.4946(5) 0.9923(4) 0.3416(2) 0.0319(12) Uani 1 1 d . . . . .
H202 H 0.461314 1.065475 0.340654 0.038 Uiso 1 1 calc R U . . .
C123 C 0.3435(6) 1.2646(5) 0.2504(2) 0.0397(14) Uani 1 1 d . . . . .
H123 H 0.263311 1.277817 0.27471 0.048 Uiso 1 1 calc R U . . .
C101 C 0.3808(5) 0.9864(4) 0.1382(2) 0.0252(11) Uani 1 1 d . . . . .
C103 C 0.2347(6) 0.8431(4) 0.1351(2) 0.0412(14) Uani 1 1 d . . . . .
H103 H 0.167174 0.816171 0.117233 0.049 Uiso 1 1 calc R U . . .
C217 C 0.0614(6) 1.2361(5) 0.3713(3) 0.0488(16) Uani 1 1 d . . . . .
H217 H -0.020024 1.263203 0.353361 0.059 Uiso 1 1 calc R U . . .
C204 C 0.6628(5) 0.8580(5) 0.3068(2) 0.0409(14) Uani 1 1 d . . . . .
H204 H 0.742239 0.84098 0.282922 0.049 Uiso 1 1 calc R U . . .
C8 C 0.5808(5) 0.5066(4) 0.0710(2) 0.0226(11) Uani 1 1 d . . . . .
C219 C 0.1401(5) 0.8583(4) 0.4067(2) 0.0276(11) Uani 1 1 d . . . . .
C124 C 0.3377(5) 1.2060(4) 0.2066(2) 0.0322(12) Uani 1 1 d . . . . .
H124 H 0.254217 1.178379 0.20184 0.039 Uiso 1 1 calc R U . . .
C213 C 0.2208(5) 1.0826(4) 0.4083(2) 0.0306(12) Uani 1 1 d . . . . .
C118 C 0.2394(5) 1.2828(4) 0.0700(2) 0.0336(12) Uani 1 1 d . . . . .
H118 H 0.236601 1.304779 0.105929 0.04 Uiso 1 1 calc R U . . .
C224 C 0.0486(5) 0.8046(4) 0.4499(2) 0.0384(13) Uani 1 1 d . . . . .
H224 H 0.048955 0.813658 0.48832 0.046 Uiso 1 1 calc R U . . .
C108 C 0.7159(5) 1.0208(4) 0.0968(2) 0.0276(12) Uani 1 1 d . . . . .
H108 H 0.6864 0.963964 0.126329 0.033 Uiso 1 1 calc R U . . .
N1 N 1.0704(5) 0.5510(4) 0.2637(2) 0.0464(13) Uani 1 1 d . . . . .
C201 C 0.4276(5) 0.9094(4) 0.3787(2) 0.0278(12) Uani 1 1 d . . . . .
C106 C 0.4312(6) 0.9239(4) 0.1884(2) 0.0368(13) Uani 1 1 d . . . . .
H106 H 0.496411 0.951453 0.207177 0.044 Uiso 1 1 calc R U . . .
C102 C 0.2810(5) 0.9458(4) 0.1112(2) 0.0334(13) Uani 1 1 d . . . . .
H102 H 0.245659 0.986884 0.077476 0.04 Uiso 1 1 calc R U . . .
C107 C 0.6204(5) 1.1055(4) 0.0747(2) 0.0222(11) Uani 1 1 d . . . . .
C111 C 0.8065(6) 1.1904(4) 0.0097(2) 0.0352(13) Uani 1 1 d . . . . .
H111 H 0.837619 1.246844 -0.019623 0.042 Uiso 1 1 calc R U . . .
C120 C 0.5821(5) 1.2276(4) 0.1777(2) 0.0257(11) Uani 1 1 d . . . . .
H120 H 0.66204 1.216442 0.152855 0.031 Uiso 1 1 calc R U . . .
C112 C 0.6666(5) 1.1920(4) 0.0306(2) 0.0295(12) Uani 1 1 d . . . . .
H112 H 0.603466 1.249742 0.015583 0.035 Uiso 1 1 calc R U . . .
C109 C 0.8554(5) 1.0207(4) 0.0750(2) 0.0321(12) Uani 1 1 d . . . . .
H109 H 0.919529 0.963092 0.089218 0.039 Uiso 1 1 calc R U . . .
C119 C 0.4567(5) 1.1885(4) 0.1697(2) 0.0246(11) Uani 1 1 d . . . . .
C203 C 0.6124(5) 0.9657(5) 0.3057(2) 0.0404(14) Uani 1 1 d . . . . .
H203 H 0.657681 1.021576 0.280547 0.048 Uiso 1 1 calc R U . . .
C110 C 0.8990(6) 1.1063(4) 0.0321(2) 0.0363(13) Uani 1 1 d . . . . .
H110 H 0.993216 1.106708 0.018184 0.044 Uiso 1 1 calc R U . . .
C117 C 0.1501(5) 1.3358(5) 0.0292(2) 0.0397(14) Uani 1 1 d . . . . .
H117 H 0.08694 1.393574 0.037542 0.048 Uiso 1 1 calc R U . . .
C113 C 0.3340(5) 1.1962(4) 0.0574(2) 0.0246(11) Uani 1 1 d . . . . .
C208 C 0.3464(7) 0.7959(5) 0.5237(3) 0.0523(16) Uani 1 1 d . . . . .
H208 H 0.385388 0.748444 0.49903 0.063 Uiso 1 1 calc R U . . .
C115 C 0.2490(6) 1.2203(4) -0.0370(2) 0.0411(14) Uani 1 1 d . . . . .
H115 H 0.252706 1.200264 -0.073416 0.049 Uiso 1 1 calc R U . . .
C221 C 0.0440(6) 0.7772(5) 0.3357(3) 0.0473(16) Uani 1 1 d . . . . .
H221 H 0.042135 0.76797 0.297311 0.057 Uiso 1 1 calc R U . . .
C105 C 0.3860(6) 0.8209(5) 0.2109(2) 0.0430(15) Uani 1 1 d . . . . .
H105 H 0.422883 0.778717 0.244077 0.052 Uiso 1 1 calc R U . . .
C207 C 0.2884(5) 0.9005(4) 0.5005(2) 0.0347(13) Uani 1 1 d . . . . .
C216 C 0.1404(7) 1.3062(5) 0.3887(3) 0.0545(18) Uani 1 1 d . . . . .
H216 H 0.112682 1.381195 0.382503 0.065 Uiso 1 1 calc R U . . .
C211 C 0.2345(6) 0.9362(7) 0.5975(3) 0.0580(18) Uani 1 1 d . . . . .
H211 H 0.1984 0.983949 0.622422 0.07 Uiso 1 1 calc R U . . .
C114 C 0.3386(6) 1.1662(4) 0.0029(2) 0.0375(14) Uani 1 1 d . . . . .
H114 H 0.402321 1.109434 -0.006404 0.045 Uiso 1 1 calc R U . . .
C205 C 0.5947(6) 0.7751(5) 0.3438(3) 0.0468(15) Uani 1 1 d . . . . .
H205 H 0.628743 0.702105 0.344629 0.056 Uiso 1 1 calc R U . . .
C220 C 0.1361(5) 0.8452(4) 0.3491(2) 0.0376(13) Uani 1 1 d . . . . .
H220 H 0.195675 0.882372 0.319568 0.045 Uiso 1 1 calc R U . . .
C212 C 0.2317(6) 0.9697(5) 0.5382(2) 0.0433(15) Uani 1 1 d . . . . .
H212 H 0.191324 1.039347 0.523261 0.052 Uiso 1 1 calc R U . . .
C210 C 0.2898(7) 0.8335(7) 0.6201(3) 0.066(2) Uani 1 1 d . . . . .
H210 H 0.289599 0.811106 0.660405 0.079 Uiso 1 1 calc R U . . .
C214 C 0.3026(6) 1.1558(4) 0.4253(2) 0.0431(14) Uani 1 1 d . . . . .
H214 H 0.384422 1.129615 0.443173 0.052 Uiso 1 1 calc R U . . .
C209 C 0.3457(7) 0.7628(6) 0.5841(3) 0.064(2) Uani 1 1 d . . . . .
H209 H 0.383222 0.692756 0.599905 0.077 Uiso 1 1 calc R U . . .
C206 C 0.4773(6) 0.7991(4) 0.3793(3) 0.0409(14) Uani 1 1 d . . . . .
H206 H 0.431079 0.742697 0.403526 0.049 Uiso 1 1 calc R U . . .
C3S C 0.9811(8) 0.0139(5) 0.2185(3) 0.070(2) Uani 1 1 d . U . . .
H3S1 H 0.978375 0.071295 0.184561 0.105 Uiso 1 1 calc R U . . .
H3S2 H 0.920295 -0.041031 0.215348 0.105 Uiso 1 1 calc R U . . .
H3S3 H 1.07536 -0.01916 0.221393 0.105 Uiso 1 1 calc R U . . .
C223 C -0.0430(6) 0.7376(5) 0.4357(3) 0.0507(16) Uani 1 1 d . . . . .
H223 H -0.10455 0.701552 0.46485 0.061 Uiso 1 1 calc R U . . .
C215 C 0.2613(7) 1.2675(5) 0.4153(3) 0.0538(17) Uani 1 1 d . . . . .
H215 H 0.315292 1.316376 0.42668 0.065 Uiso 1 1 calc R U . . .
C222 C -0.0445(6) 0.7234(5) 0.3792(3) 0.0499(16) Uani 1 1 d . . . . .
H222 H -0.106025 0.677044 0.370387 0.06 Uiso 1 1 calc R U . . .
O1S O 0.3600(10) 0.5726(7) 0.4789(4) 0.196(4) Uani 1 1 d D U . . .
H1S H 0.389009 0.541752 0.451566 0.294 Uiso 1 1 calc R U . . .
C2S C 0.3409(7) 0.5554(5) 0.3371(3) 0.073(2) Uani 1 1 d D . . . .
H2S1 H 0.275115 0.607735 0.352833 0.109 Uiso 1 1 calc R U . . .
H2S2 H 0.291204 0.500147 0.326369 0.109 Uiso 1 1 calc R U . . .
H2S3 H 0.394102 0.592394 0.303239 0.109 Uiso 1 1 calc R U . . .
C1S C 0.2623(11) 0.5044(9) 0.5191(4) 0.142(4) Uani 1 1 d D U . . .
H1S1 H 0.31105 0.435842 0.535318 0.214 Uiso 1 1 calc R U . . .
H1S2 H 0.187232 0.490418 0.498233 0.214 Uiso 1 1 calc R U . . .
H1S3 H 0.224502 0.542298 0.550001 0.214 Uiso 1 1 calc R U . . .
H11 H 0.394(4) 0.531(3) 0.0369(17) 0.012(11) Uiso 1 1 d . . . . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 N1 1.658(4) . ?
Re1 C2 2.095(6) . ?
Re1 C5 2.097(5) . ?
Re1 C3 2.110(5) . ?
Re1 C4 2.116(6) . ?
Re1 N6 2.527(4) . ?
P1 C113 1.788(5) . ?
P1 C107 1.794(5) . ?
P1 C101 1.802(5) . ?
P1 C119 1.802(5) . ?
P2 C213 1.783(5) . ?
P2 C201 1.793(5) . ?
P2 C219 1.795(5) . ?
P2 C207 1.797(5) . ?
N6 C6 1.342(6) . ?
N6 C10 1.348(5) . ?
O3S C3S 1.374(7) . ?
O3S H3S 0.82 . ?
N3 C3 1.143(6) . ?
O2S C2S 1.425(6) . ?
O2S H2S 0.82 . ?
C4 N4 1.154(6) . ?
C5 N5 1.143(6) . ?
C7 C6 1.366(6) . ?
C7 C8 1.396(6) . ?
C7 H7 0.93 . ?
C10 C9 1.361(6) . ?
C10 H10 0.93 . ?
C6 H6 0.93 . ?
C218 C217 1.385(7) . ?
C218 C213 1.390(7) . ?
C218 H218 0.93 . ?
C2 N2 1.155(7) . ?
C121 C122 1.370(7) . ?
C121 C120 1.380(6) . ?
C121 H121 0.93 . ?
C122 C123 1.379(7) . ?
C122 H122 0.93 . ?
C104 C103 1.372(7) . ?
C104 C105 1.380(7) . ?
C104 H104 0.93 . ?
C9 C8 1.394(6) . ?
C9 H9 0.93 . ?
C11 C11 1.321(9) 2_665 ?
C11 C8 1.466(6) . ?
C11 H11 0.89(4) . ?
C116 C115 1.370(7) . ?
C116 C117 1.375(7) . ?
C116 H116 0.93 . ?
C202 C201 1.377(7) . ?
C202 C203 1.391(7) . ?
C202 H202 0.93 . ?
C123 C124 1.376(7) . ?
C123 H123 0.93 . ?
C101 C106 1.382(7) . ?
C101 C102 1.387(6) . ?
C103 C102 1.386(7) . ?
C103 H103 0.93 . ?
C217 C216 1.356(8) . ?
C217 H217 0.93 . ?
C204 C203 1.373(7) . ?
C204 C205 1.380(8) . ?
C204 H204 0.93 . ?
C219 C224 1.381(7) . ?
C219 C220 1.395(7) . ?
C124 C119 1.385(6) . ?
C124 H124 0.93 . ?
C213 C214 1.398(7) . ?
C118 C117 1.379(7) . ?
C118 C113 1.395(7) . ?
C118 H118 0.93 . ?
C224 C223 1.376(7) . ?
C224 H224 0.93 . ?
C108 C107 1.383(6) . ?
C108 C109 1.385(6) . ?
C108 H108 0.93 . ?
C201 C206 1.403(7) . ?
C106 C105 1.380(7) . ?
C106 H106 0.93 . ?
C102 H102 0.93 . ?
C107 C112 1.410(6) . ?
C111 C110 1.362(7) . ?
C111 C112 1.381(7) . ?
C111 H111 0.93 . ?
C120 C119 1.387(6) . ?
C120 H120 0.93 . ?
C112 H112 0.93 . ?
C109 C110 1.378(7) . ?
C109 H109 0.93 . ?
C203 H203 0.93 . ?
C110 H110 0.93 . ?
C117 H117 0.93 . ?
C113 C114 1.394(6) . ?
C208 C207 1.392(8) . ?
C208 C209 1.394(8) . ?
C208 H208 0.93 . ?
C115 C114 1.369(7) . ?
C115 H115 0.93 . ?
C221 C222 1.369(8) . ?
C221 C220 1.381(7) . ?
C221 H221 0.93 . ?
C105 H105 0.93 . ?
C207 C212 1.386(7) . ?
C216 C215 1.377(9) . ?
C216 H216 0.93 . ?
C211 C210 1.360(9) . ?
C211 C212 1.372(8) . ?
C211 H211 0.93 . ?
C114 H114 0.93 . ?
C205 C206 1.374(7) . ?
C205 H205 0.93 . ?
C220 H220 0.93 . ?
C212 H212 0.93 . ?
C210 C209 1.368(9) . ?
C210 H210 0.93 . ?
C214 C215 1.386(8) . ?
C214 H214 0.93 . ?
C209 H209 0.93 . ?
C206 H206 0.93 . ?
C3S H3S1 0.96 . ?
C3S H3S2 0.96 . ?
C3S H3S3 0.96 . ?
C223 C222 1.371(8) . ?
C223 H223 0.93 . ?
C215 H215 0.93 . ?
C222 H222 0.93 . ?
O1S C1S 1.466(7) . ?
O1S H1S 0.82 . ?
C2S H2S1 0.96 . ?
C2S H2S2 0.96 . ?
C2S H2S3 0.96 . ?
C1S H1S1 0.96 . ?
C1S H1S2 0.96 . ?
C1S H1S3 0.96 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Re1 C2 98.1(2) . . ?
N1 Re1 C5 100.1(2) . . ?
C2 Re1 C5 87.6(2) . . ?
N1 Re1 C3 100.3(2) . . ?
C2 Re1 C3 89.6(2) . . ?
C5 Re1 C3 159.61(17) . . ?
N1 Re1 C4 98.5(2) . . ?
C2 Re1 C4 163.35(18) . . ?
C5 Re1 C4 89.53(19) . . ?
C3 Re1 C4 87.47(18) . . ?
N1 Re1 N6 178.43(19) . . ?
C2 Re1 N6 80.33(17) . . ?
C5 Re1 N6 79.54(15) . . ?
C3 Re1 N6 80.07(15) . . ?
C4 Re1 N6 83.02(15) . . ?
C113 P1 C107 108.6(2) . . ?
C113 P1 C101 109.5(2) . . ?
C107 P1 C101 111.3(2) . . ?
C113 P1 C119 112.0(2) . . ?
C107 P1 C119 106.8(2) . . ?
C101 P1 C119 108.8(2) . . ?
C213 P2 C201 109.3(2) . . ?
C213 P2 C219 112.5(2) . . ?
C201 P2 C219 106.6(2) . . ?
C213 P2 C207 107.2(2) . . ?
C201 P2 C207 113.8(2) . . ?
C219 P2 C207 107.6(2) . . ?
C6 N6 C10 116.0(4) . . ?
C6 N6 Re1 123.4(3) . . ?
C10 N6 Re1 120.4(3) . . ?
C3S O3S H3S 109.5 . . ?
C2S O2S H2S 109.5 . . ?
N4 C4 Re1 177.7(4) . . ?
N5 C5 Re1 176.8(5) . . ?
N3 C3 Re1 176.7(4) . . ?
C6 C7 C8 120.2(4) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
N6 C10 C9 123.9(4) . . ?
N6 C10 H10 118 . . ?
C9 C10 H10 118 . . ?
N6 C6 C7 123.6(4) . . ?
N6 C6 H6 118.2 . . ?
C7 C6 H6 118.2 . . ?
C217 C218 C213 120.1(6) . . ?
C217 C218 H218 119.9 . . ?
C213 C218 H218 119.9 . . ?
N2 C2 Re1 179.1(5) . . ?
C122 C121 C120 120.6(5) . . ?
C122 C121 H121 119.7 . . ?
C120 C121 H121 119.7 . . ?
C121 C122 C123 120.1(5) . . ?
C121 C122 H122 119.9 . . ?
C123 C122 H122 119.9 . . ?
C103 C104 C105 118.9(5) . . ?
C103 C104 H104 120.5 . . ?
C105 C104 H104 120.5 . . ?
C10 C9 C8 120.0(4) . . ?
C10 C9 H9 120 . . ?
C8 C9 H9 120 . . ?
C11 C11 C8 125.6(6) 2_665 . ?
C11 C11 H11 119(3) 2_665 . ?
C8 C11 H11 115(3) . . ?
C115 C116 C117 120.0(5) . . ?
C115 C116 H116 120 . . ?
C117 C116 H116 120 . . ?
C201 C202 C203 119.4(5) . . ?
C201 C202 H202 120.3 . . ?
C203 C202 H202 120.3 . . ?
C124 C123 C122 120.1(5) . . ?
C124 C123 H123 120 . . ?
C122 C123 H123 120 . . ?
C106 C101 C102 119.2(4) . . ?
C106 C101 P1 119.0(4) . . ?
C102 C101 P1 121.8(4) . . ?
C104 C103 C102 121.6(5) . . ?
C104 C103 H103 119.2 . . ?
C102 C103 H103 119.2 . . ?
C216 C217 C218 120.5(6) . . ?
C216 C217 H217 119.8 . . ?
C218 C217 H217 119.8 . . ?
C203 C204 C205 119.5(5) . . ?
C203 C204 H204 120.3 . . ?
C205 C204 H204 120.3 . . ?
C7 C8 C9 116.1(4) . . ?
C7 C8 C11 120.6(4) . . ?
C9 C8 C11 123.3(4) . . ?
C224 C219 C220 119.2(5) . . ?
C224 C219 P2 121.6(4) . . ?
C220 C219 P2 119.1(4) . . ?
C123 C124 C119 119.8(5) . . ?
C123 C124 H124 120.1 . . ?
C119 C124 H124 120.1 . . ?
C218 C213 C214 119.0(5) . . ?
C218 C213 P2 121.3(4) . . ?
C214 C213 P2 119.7(4) . . ?
C117 C118 C113 119.8(5) . . ?
C117 C118 H118 120.1 . . ?
C113 C118 H118 120.1 . . ?
C223 C224 C219 119.8(5) . . ?
C223 C224 H224 120.1 . . ?
C219 C224 H224 120.1 . . ?
C107 C108 C109 119.9(5) . . ?
C107 C108 H108 120 . . ?
C109 C108 H108 120 . . ?
C202 C201 C206 119.9(5) . . ?
C202 C201 P2 121.3(4) . . ?
C206 C201 P2 118.7(4) . . ?
C105 C106 C101 120.8(5) . . ?
C105 C106 H106 119.6 . . ?
C101 C106 H106 119.6 . . ?
C103 C102 C101 119.2(5) . . ?
C103 C102 H102 120.4 . . ?
C101 C102 H102 120.4 . . ?
C108 C107 C112 119.6(4) . . ?
C108 C107 P1 120.6(4) . . ?
C112 C107 P1 118.9(4) . . ?
C110 C111 C112 120.2(5) . . ?
C110 C111 H111 119.9 . . ?
C112 C111 H111 119.9 . . ?
C121 C120 C119 119.3(4) . . ?
C121 C120 H120 120.4 . . ?
C119 C120 H120 120.4 . . ?
C111 C112 C107 119.4(5) . . ?
C111 C112 H112 120.3 . . ?
C107 C112 H112 120.3 . . ?
C110 C109 C108 119.7(5) . . ?
C110 C109 H109 120.1 . . ?
C108 C109 H109 120.1 . . ?
C124 C119 C120 120.1(4) . . ?
C124 C119 P1 119.7(4) . . ?
C120 C119 P1 120.2(4) . . ?
C204 C203 C202 120.9(5) . . ?
C204 C203 H203 119.6 . . ?
C202 C203 H203 119.6 . . ?
C111 C110 C109 121.1(5) . . ?
C111 C110 H110 119.4 . . ?
C109 C110 H110 119.4 . . ?
C116 C117 C118 120.3(5) . . ?
C116 C117 H117 119.8 . . ?
C118 C117 H117 119.8 . . ?
C118 C113 C114 119.2(5) . . ?
C118 C113 P1 122.1(4) . . ?
C114 C113 P1 118.6(4) . . ?
C207 C208 C209 119.5(6) . . ?
C207 C208 H208 120.2 . . ?
C209 C208 H208 120.2 . . ?
C114 C115 C116 120.8(5) . . ?
C114 C115 H115 119.6 . . ?
C116 C115 H115 119.6 . . ?
C222 C221 C220 119.6(5) . . ?
C222 C221 H221 120.2 . . ?
C220 C221 H221 120.2 . . ?
C106 C105 C104 120.2(5) . . ?
C106 C105 H105 119.9 . . ?
C104 C105 H105 119.9 . . ?
C212 C207 C208 119.0(5) . . ?
C212 C207 P2 120.7(4) . . ?
C208 C207 P2 119.9(4) . . ?
C217 C216 C215 120.6(6) . . ?
C217 C216 H216 119.7 . . ?
C215 C216 H216 119.7 . . ?
C210 C211 C212 120.4(7) . . ?
C210 C211 H211 119.8 . . ?
C212 C211 H211 119.8 . . ?
C115 C114 C113 119.9(5) . . ?
C115 C114 H114 120.1 . . ?
C113 C114 H114 120.1 . . ?
C206 C205 C204 120.8(5) . . ?
C206 C205 H205 119.6 . . ?
C204 C205 H205 119.6 . . ?
C221 C220 C219 120.3(5) . . ?
C221 C220 H220 119.8 . . ?
C219 C220 H220 119.8 . . ?
C211 C212 C207 120.5(6) . . ?
C211 C212 H212 119.8 . . ?
C207 C212 H212 119.8 . . ?
C211 C210 C209 120.6(6) . . ?
C211 C210 H210 119.7 . . ?
C209 C210 H210 119.7 . . ?
C215 C214 C213 119.7(6) . . ?
C215 C214 H214 120.2 . . ?
C213 C214 H214 120.2 . . ?
C210 C209 C208 120.0(7) . . ?
C210 C209 H209 120 . . ?
C208 C209 H209 120 . . ?
C205 C206 C201 119.5(5) . . ?
C205 C206 H206 120.2 . . ?
C201 C206 H206 120.2 . . ?
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 . . ?
C222 C223 C224 120.7(6) . . ?
C222 C223 H223 119.6 . . ?
C224 C223 H223 119.6 . . ?
C216 C215 C214 120.1(6) . . ?
C216 C215 H215 119.9 . . ?
C214 C215 H215 119.9 . . ?
C221 C222 C223 120.4(5) . . ?
C221 C222 H222 119.8 . . ?
C223 C222 H222 119.8 . . ?
C1S O1S H1S 109.5 . . ?
O2S C2S H2S1 109.5 . . ?
O2S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
O2S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
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 . . ?



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

data_Re2-bpee_240K
_database_code_depnum_ccdc_archive 'CCDC 2329302'
loop_
_audit_author_name
_audit_author_address
'Michal Liberka'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2024-01-29 deposited with the CCDC.	2024-10-01 downloaded from the CCDC.
;

_audit_creation_date             2022-09-20T19:10:39-00:00
_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 H10 N12 Re2, 4(C24 H20 P), 6(C H4 O)'
_chemical_formula_sum            'C122 H114 N12 O6 P4 Re2'
_chemical_formula_weight         2340.55

#----------------------------------------------------------------------------#
#                   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                   9.6629(3)
_cell_length_b                   12.4880(4)
_cell_length_c                   23.4479(7)
_cell_angle_alpha                78.5560(10)
_cell_angle_beta                 83.8000(10)
_cell_angle_gamma                84.2540(10)
_cell_volume                     2747.99(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    240(2)
_cell_measurement_reflns_used    44744
_cell_measurement_theta_min      2.574
_cell_measurement_theta_max      25.025
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1188

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

_exptl_absorpt_coefficient_mu    2.32
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6098
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'

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

_diffrn_ambient_temperature      240(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0816
_diffrn_reflns_av_unetI/netI     0.0753
_diffrn_reflns_number            44744
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.574
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_full        25.025
_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             9693
_reflns_number_gt                7598
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_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)+(0.0433P)²+1.9865P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9693
_refine_ls_number_parameters     662
_refine_ls_number_restraints     20
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.0973
_refine_ls_wR_factor_gt          0.0889
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.102

#----------------------------------------------------------------------------#
#                   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 0.94810(2) 0.53914(2) 0.21977(2) 0.03342(9) Uani 1 1 d . . . . .
P1 P 0.44405(15) 1.11935(11) 0.11002(6) 0.0307(3) Uani 1 1 d . . . . .
P2 P 0.27120(16) 0.93710(12) 0.42360(7) 0.0391(4) Uani 1 1 d . . . . .
N6 N 0.7657(4) 0.5158(3) 0.15372(18) 0.0300(10) Uani 1 1 d . . . . .
O3S O 0.9419(7) 0.0609(4) 0.2665(2) 0.109(2) Uani 1 1 d . . . . .
H3S H 0.959616 0.125197 0.260591 0.164 Uiso 1 1 calc R U . . .
N3 N 0.8287(6) 0.7928(4) 0.1791(2) 0.0547(14) Uani 1 1 d . . . . .
O2S O 0.4277(6) 0.5097(5) 0.3789(3) 0.114(2) Uani 1 1 d D . . . .
H2S H 0.505865 0.499459 0.362486 0.17 Uiso 1 1 calc R U . . .
C4 C 1.0784(6) 0.5590(4) 0.1407(3) 0.0350(13) Uani 1 1 d . . . . .
C5 C 0.9728(6) 0.3690(5) 0.2242(3) 0.0460(15) Uani 1 1 d . . . . .
C3 C 0.8727(6) 0.7041(5) 0.1945(2) 0.0395(14) Uani 1 1 d . . . . .
N4 N 1.1479(5) 0.5707(4) 0.0974(2) 0.0502(13) Uani 1 1 d . . . . .
N5 N 0.9821(6) 0.2767(4) 0.2261(3) 0.0686(18) Uani 1 1 d . . . . .
C7 C 0.5417(5) 0.5612(4) 0.1174(2) 0.0377(14) Uani 1 1 d . . . . .
H7 H 0.451704 0.594218 0.122416 0.045 Uiso 1 1 calc R U . . .
C10 C 0.8006(5) 0.4593(4) 0.1104(2) 0.0294(12) Uani 1 1 d . . . . .
H10 H 0.888449 0.42144 0.108588 0.035 Uiso 1 1 calc R U . . .
C6 C 0.6371(5) 0.5654(4) 0.1564(2) 0.0353(13) Uani 1 1 d . . . . .
H6 H 0.610453 0.60496 0.186045 0.042 Uiso 1 1 calc R U . . .
C218 C 0.1043(7) 1.1227(5) 0.3813(3) 0.0501(16) Uani 1 1 d . . . . .
H218 H 0.052074 1.075685 0.367926 0.06 Uiso 1 1 calc R U . . .
C2 C 0.7756(7) 0.5146(5) 0.2811(3) 0.0472(16) Uani 1 1 d . . . . .
N2 N 0.6794(7) 0.5012(5) 0.3147(3) 0.0742(18) Uani 1 1 d . . . . .
C121 C 0.5824(6) 1.2852(5) 0.2224(2) 0.0424(15) Uani 1 1 d . . . . .
H121 H 0.665996 1.310236 0.228571 0.051 Uiso 1 1 calc R U . . .
C122 C 0.4632(7) 1.3038(5) 0.2578(2) 0.0478(16) Uani 1 1 d . . . . .
H122 H 0.465624 1.343585 0.287169 0.057 Uiso 1 1 calc R U . . .
C104 C 0.2862(7) 0.7812(5) 0.1842(3) 0.0490(16) Uani 1 1 d . . . . .
H104 H 0.25538 0.712223 0.199346 0.059 Uiso 1 1 calc R U . . .
C9 C 0.7140(5) 0.4546(4) 0.0689(2) 0.0307(12) Uani 1 1 d . . . . .
H9 H 0.744262 0.416007 0.039166 0.037 Uiso 1 1 calc R U . . .
C11 C 0.4822(6) 0.5095(4) 0.0264(2) 0.0326(13) Uani 1 1 d . . . . .
C116 C 0.1517(6) 1.3026(5) -0.0225(3) 0.0499(17) Uani 1 1 d . . . . .
H116 H 0.088544 1.336781 -0.049023 0.06 Uiso 1 1 calc R U . . .
C202 C 0.4950(6) 0.9937(5) 0.3424(3) 0.0466(15) Uani 1 1 d . . . . .
H202 H 0.462108 1.066215 0.342534 0.056 Uiso 1 1 calc R U . . .
C123 C 0.3411(7) 1.2644(5) 0.2502(3) 0.0523(17) Uani 1 1 d . . . . .
H123 H 0.261174 1.277745 0.274409 0.063 Uiso 1 1 calc R U . . .
C101 C 0.3792(5) 0.9875(4) 0.1382(2) 0.0327(13) Uani 1 1 d . . . . .
C103 C 0.2335(7) 0.8450(5) 0.1354(3) 0.0539(17) Uani 1 1 d . . . . .
H103 H 0.164947 0.819352 0.117813 0.065 Uiso 1 1 calc R U . . .
C217 C 0.0637(8) 1.2344(6) 0.3725(3) 0.063(2) Uani 1 1 d . . . . .
H217 H -0.016478 1.261927 0.354107 0.076 Uiso 1 1 calc R U . . .
C204 C 0.6616(6) 0.8633(6) 0.3060(3) 0.0560(18) Uani 1 1 d . . . . .
H204 H 0.740946 0.847754 0.281928 0.067 Uiso 1 1 calc R U . . .
C8 C 0.5788(5) 0.5081(4) 0.0710(2) 0.0286(12) Uani 1 1 d . . . . .
C219 C 0.1415(6) 0.8588(4) 0.4063(3) 0.0379(14) Uani 1 1 d . . . . .
C124 C 0.3351(6) 1.2050(5) 0.2068(2) 0.0440(15) Uani 1 1 d . . . . .
H124 H 0.25228 1.176658 0.202538 0.053 Uiso 1 1 calc R U . . .
C213 C 0.2208(6) 1.0813(5) 0.4096(2) 0.0425(15) Uani 1 1 d . . . . .
C118 C 0.2378(6) 1.2816(5) 0.0708(3) 0.0434(15) Uani 1 1 d . . . . .
H118 H 0.235735 1.303205 0.106623 0.052 Uiso 1 1 calc R U . . .
C224 C 0.0495(7) 0.8062(5) 0.4486(3) 0.0551(17) Uani 1 1 d . . . . .
H224 H 0.050012 0.813578 0.487298 0.066 Uiso 1 1 calc R U . . .
C108 C 0.7121(6) 1.0225(4) 0.0961(2) 0.0359(13) Uani 1 1 d . . . . .
H108 H 0.682721 0.965683 0.125506 0.043 Uiso 1 1 calc R U . . .
N1 N 1.0634(6) 0.5523(4) 0.2643(2) 0.0621(15) Uani 1 1 d . . . . .
C201 C 0.4270(6) 0.9101(5) 0.3786(3) 0.0404(14) Uani 1 1 d . . . . .
C106 C 0.4300(6) 0.9239(5) 0.1880(2) 0.0459(15) Uani 1 1 d . . . . .
H106 H 0.495237 0.950599 0.206862 0.055 Uiso 1 1 calc R U . . .
C102 C 0.2810(6) 0.9464(5) 0.1121(3) 0.0475(16) Uani 1 1 d . . . . .
H102 H 0.246283 0.987407 0.078264 0.057 Uiso 1 1 calc R U . . .
C107 C 0.6170(5) 1.1065(4) 0.0746(2) 0.0293(12) Uani 1 1 d . . . . .
C111 C 0.8013(7) 1.1911(5) 0.0099(3) 0.0492(17) Uani 1 1 d . . . . .
H111 H 0.831705 1.248085 -0.019314 0.059 Uiso 1 1 calc R U . . .
C120 C 0.5771(6) 1.2290(4) 0.1775(2) 0.0369(13) Uani 1 1 d . . . . .
H120 H 0.656594 1.218666 0.15237 0.044 Uiso 1 1 calc R U . . .
C112 C 0.6631(6) 1.1925(4) 0.0311(2) 0.0398(14) Uani 1 1 d . . . . .
H112 H 0.600394 1.250499 0.016631 0.048 Uiso 1 1 calc R U . . .
C109 C 0.8504(6) 1.0219(5) 0.0743(3) 0.0450(15) Uani 1 1 d . . . . .
H109 H 0.913722 0.964286 0.08875 0.054 Uiso 1 1 calc R U . . .
C119 C 0.4535(5) 1.1880(4) 0.1698(2) 0.0299(12) Uani 1 1 d . . . . .
C203 C 0.6122(6) 0.9702(6) 0.3058(3) 0.0543(17) Uani 1 1 d . . . . .
H203 H 0.657057 1.0268 0.281263 0.065 Uiso 1 1 calc R U . . .
C110 C 0.8949(7) 1.1067(5) 0.0312(3) 0.0508(17) Uani 1 1 d . . . . .
H110 H 0.988347 1.106645 0.016638 0.061 Uiso 1 1 calc R U . . .
C117 C 0.1481(6) 1.3342(5) 0.0305(3) 0.0528(17) Uani 1 1 d . . . . .
H117 H 0.085022 1.391246 0.039124 0.063 Uiso 1 1 calc R U . . .
C113 C 0.3306(5) 1.1968(4) 0.0578(2) 0.0333(13) Uani 1 1 d . . . . .
C208 C 0.3500(8) 0.7929(6) 0.5221(3) 0.074(2) Uani 1 1 d . . . . .
H208 H 0.39079 0.747903 0.496596 0.088 Uiso 1 1 calc R U . . .
C115 C 0.2476(7) 1.2210(5) -0.0368(3) 0.0553(18) Uani 1 1 d . . . . .
H115 H 0.251871 1.202214 -0.073447 0.066 Uiso 1 1 calc R U . . .
C221 C 0.0444(7) 0.7825(6) 0.3346(3) 0.0595(18) Uani 1 1 d . . . . .
H221 H 0.04282 0.774572 0.296033 0.071 Uiso 1 1 calc R U . . .
C105 C 0.3845(7) 0.8211(5) 0.2100(3) 0.0561(18) Uani 1 1 d . . . . .
H105 H 0.421573 0.778579 0.242963 0.067 Uiso 1 1 calc R U . . .
C207 C 0.2900(6) 0.8955(5) 0.5004(3) 0.0479(16) Uani 1 1 d . . . . .
C216 C 0.1419(9) 1.3027(6) 0.3911(3) 0.071(2) Uani 1 1 d . . . . .
H216 H 0.114622 1.377336 0.385728 0.085 Uiso 1 1 calc R U . . .
C211 C 0.2344(8) 0.9247(8) 0.5983(3) 0.078(2) Uani 1 1 d . . . . .
H211 H 0.19455 0.969104 0.624234 0.094 Uiso 1 1 calc R U . . .
C114 C 0.3372(7) 1.1671(5) 0.0032(2) 0.0501(16) Uani 1 1 d . . . . .
H114 H 0.401684 1.11127 -0.005992 0.06 Uiso 1 1 calc R U . . .
C205 C 0.5947(7) 0.7791(6) 0.3414(3) 0.067(2) Uani 1 1 d . . . . .
H205 H 0.62863 0.706812 0.340997 0.08 Uiso 1 1 calc R U . . .
C220 C 0.1369(6) 0.8485(5) 0.3482(3) 0.0525(17) Uani 1 1 d . . . . .
H220 H 0.196306 0.886182 0.318866 0.063 Uiso 1 1 calc R U . . .
C212 C 0.2337(7) 0.9616(6) 0.5389(3) 0.0600(19) Uani 1 1 d . . . . .
H212 H 0.194782 1.031692 0.524683 0.072 Uiso 1 1 calc R U . . .
C210 C 0.2943(9) 0.8223(10) 0.6189(4) 0.089(3) Uani 1 1 d . . . . .
H210 H 0.296684 0.797922 0.65896 0.107 Uiso 1 1 calc R U . . .
C214 C 0.3014(7) 1.1531(5) 0.4279(3) 0.0630(19) Uani 1 1 d . . . . .
H214 H 0.381224 1.126887 0.446806 0.076 Uiso 1 1 calc R U . . .
C209 C 0.3496(9) 0.7566(7) 0.5821(4) 0.088(3) Uani 1 1 d . . . . .
H209 H 0.38774 0.686431 0.5968 0.105 Uiso 1 1 calc R U . . .
C206 C 0.4772(6) 0.8013(5) 0.3776(3) 0.0572(18) Uani 1 1 d . . . . .
H206 H 0.431638 0.744184 0.401305 0.069 Uiso 1 1 calc R U . . .
C3S C 0.9770(9) 0.0199(6) 0.2167(4) 0.094(3) Uani 1 1 d . U . . .
H3S1 H 0.973483 0.078605 0.183404 0.141 Uiso 1 1 calc R U . . .
H3S2 H 0.912364 -0.032197 0.214074 0.141 Uiso 1 1 calc R U . . .
H3S3 H 1.069737 -0.015643 0.217503 0.141 Uiso 1 1 calc R U . . .
C223 C -0.0443(7) 0.7418(6) 0.4336(4) 0.072(2) Uani 1 1 d . . . . .
H223 H -0.107749 0.706888 0.462186 0.086 Uiso 1 1 calc R U . . .
C215 C 0.2602(9) 1.2628(6) 0.4174(3) 0.075(2) Uani 1 1 d . . . . .
H215 H 0.31436 1.311311 0.428592 0.091 Uiso 1 1 calc R U . . .
C222 C -0.0441(7) 0.7292(6) 0.3769(4) 0.068(2) Uani 1 1 d . . . . .
H222 H -0.105277 0.683815 0.367433 0.081 Uiso 1 1 calc R U . . .
O1S O 0.3574(17) 0.5526(15) 0.4835(8) 0.382(10) Uani 1 1 d D U . . .
H1S H 0.384916 0.520794 0.456459 0.573 Uiso 1 1 calc R U . . .
C2S C 0.3344(8) 0.5569(6) 0.3371(4) 0.096(3) Uani 1 1 d D . . . .
H2S1 H 0.26878 0.609089 0.352652 0.144 Uiso 1 1 calc R U . . .
H2S2 H 0.285251 0.500612 0.327608 0.144 Uiso 1 1 calc R U . . .
H2S3 H 0.385597 0.593292 0.302482 0.144 Uiso 1 1 calc R U . . .
C1S C 0.2521(17) 0.4941(12) 0.5204(7) 0.217(7) Uani 1 1 d D U . . .
H1S1 H 0.292066 0.423686 0.538502 0.325 Uiso 1 1 calc R U . . .
H1S2 H 0.179251 0.484363 0.497526 0.325 Uiso 1 1 calc R U . . .
H1S3 H 0.213979 0.534681 0.54997 0.325 Uiso 1 1 calc R U . . .
H11 H 0.395(5) 0.529(3) 0.0387(18) 0.015(12) Uiso 1 1 d . . . . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 N1 1.649(5) . ?
Re1 C2 2.085(7) . ?
Re1 C5 2.097(6) . ?
Re1 C3 2.106(6) . ?
Re1 C4 2.113(6) . ?
Re1 N6 2.542(4) . ?
P1 C107 1.791(5) . ?
P1 C101 1.796(5) . ?
P1 C119 1.797(5) . ?
P1 C113 1.802(5) . ?
P2 C201 1.786(6) . ?
P2 C219 1.790(6) . ?
P2 C213 1.792(6) . ?
P2 C207 1.797(6) . ?
N6 C6 1.333(6) . ?
N6 C10 1.345(6) . ?
O3S C3S 1.362(8) . ?
O3S H3S 0.82 . ?
N3 C3 1.147(7) . ?
O2S C2S 1.406(6) . ?
O2S H2S 0.82 . ?
C4 N4 1.146(7) . ?
C5 N5 1.140(7) . ?
C7 C8 1.380(7) . ?
C7 C6 1.379(7) . ?
C7 H7 0.93 . ?
C10 C9 1.363(7) . ?
C10 H10 0.93 . ?
C6 H6 0.93 . ?
C218 C213 1.372(8) . ?
C218 C217 1.392(8) . ?
C218 H218 0.93 . ?
C2 N2 1.155(8) . ?
C121 C122 1.373(8) . ?
C121 C120 1.385(7) . ?
C121 H121 0.93 . ?
C122 C123 1.364(8) . ?
C122 H122 0.93 . ?
C104 C105 1.363(8) . ?
C104 C103 1.373(8) . ?
C104 H104 0.93 . ?
C9 C8 1.407(7) . ?
C9 H9 0.93 . ?
C11 C11 1.309(11) 2_665 ?
C11 C8 1.472(7) . ?
C11 H11 0.89(4) . ?
C116 C117 1.372(8) . ?
C116 C115 1.375(9) . ?
C116 H116 0.93 . ?
C202 C201 1.381(8) . ?
C202 C203 1.388(8) . ?
C202 H202 0.93 . ?
C123 C124 1.381(8) . ?
C123 H123 0.93 . ?
C101 C102 1.374(7) . ?
C101 C106 1.383(7) . ?
C103 C102 1.379(8) . ?
C103 H103 0.93 . ?
C217 C216 1.354(10) . ?
C217 H217 0.93 . ?
C204 C205 1.374(9) . ?
C204 C203 1.371(9) . ?
C204 H204 0.93 . ?
C219 C224 1.370(8) . ?
C219 C220 1.399(8) . ?
C124 C119 1.384(7) . ?
C124 H124 0.93 . ?
C213 C214 1.400(8) . ?
C118 C117 1.375(8) . ?
C118 C113 1.378(7) . ?
C118 H118 0.93 . ?
C224 C223 1.386(9) . ?
C224 H224 0.93 . ?
C108 C107 1.376(7) . ?
C108 C109 1.378(7) . ?
C108 H108 0.93 . ?
C201 C206 1.399(8) . ?
C106 C105 1.381(8) . ?
C106 H106 0.93 . ?
C102 H102 0.93 . ?
C107 C112 1.399(7) . ?
C111 C110 1.370(8) . ?
C111 C112 1.374(8) . ?
C111 H111 0.93 . ?
C120 C119 1.388(7) . ?
C120 H120 0.93 . ?
C112 H112 0.93 . ?
C109 C110 1.380(8) . ?
C109 H109 0.93 . ?
C203 H203 0.93 . ?
C110 H110 0.93 . ?
C117 H117 0.93 . ?
C113 C114 1.393(7) . ?
C208 C207 1.376(9) . ?
C208 C209 1.391(10) . ?
C208 H208 0.93 . ?
C115 C114 1.376(8) . ?
C115 H115 0.93 . ?
C221 C222 1.352(9) . ?
C221 C220 1.376(8) . ?
C221 H221 0.93 . ?
C105 H105 0.93 . ?
C207 C212 1.374(8) . ?
C216 C215 1.361(10) . ?
C216 H216 0.93 . ?
C211 C210 1.367(11) . ?
C211 C212 1.380(9) . ?
C211 H211 0.93 . ?
C114 H114 0.93 . ?
C205 C206 1.382(9) . ?
C205 H205 0.93 . ?
C220 H220 0.93 . ?
C212 H212 0.93 . ?
C210 C209 1.341(11) . ?
C210 H210 0.93 . ?
C214 C215 1.369(9) . ?
C214 H214 0.93 . ?
C209 H209 0.93 . ?
C206 H206 0.93 . ?
C3S H3S1 0.96 . ?
C3S H3S2 0.96 . ?
C3S H3S3 0.96 . ?
C223 C222 1.369(10) . ?
C223 H223 0.93 . ?
C215 H215 0.93 . ?
C222 H222 0.93 . ?
O1S C1S 1.423(9) . ?
O1S H1S 0.82 . ?
C2S H2S1 0.96 . ?
C2S H2S2 0.96 . ?
C2S H2S3 0.96 . ?
C1S H1S1 0.96 . ?
C1S H1S2 0.96 . ?
C1S H1S3 0.96 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Re1 C2 98.3(3) . . ?
N1 Re1 C5 100.1(2) . . ?
C2 Re1 C5 87.9(2) . . ?
N1 Re1 C3 100.3(2) . . ?
C2 Re1 C3 89.6(2) . . ?
C5 Re1 C3 159.7(2) . . ?
N1 Re1 C4 98.9(2) . . ?
C2 Re1 C4 162.8(2) . . ?
C5 Re1 C4 89.1(2) . . ?
C3 Re1 C4 87.3(2) . . ?
N1 Re1 N6 178.2(2) . . ?
C2 Re1 N6 80.00(19) . . ?
C5 Re1 N6 79.29(18) . . ?
C3 Re1 N6 80.41(17) . . ?
C4 Re1 N6 82.79(17) . . ?
C107 P1 C101 111.3(2) . . ?
C107 P1 C119 107.2(2) . . ?
C101 P1 C119 108.9(2) . . ?
C107 P1 C113 108.7(2) . . ?
C101 P1 C113 109.2(2) . . ?
C119 P1 C113 111.6(2) . . ?
C201 P2 C219 106.8(3) . . ?
C201 P2 C213 109.3(3) . . ?
C219 P2 C213 112.2(3) . . ?
C201 P2 C207 113.4(3) . . ?
C219 P2 C207 107.4(3) . . ?
C213 P2 C207 107.7(3) . . ?
C6 N6 C10 116.8(4) . . ?
C6 N6 Re1 122.9(3) . . ?
C10 N6 Re1 120.1(3) . . ?
C3S O3S H3S 109.5 . . ?
C2S O2S H2S 109.5 . . ?
N4 C4 Re1 179.2(5) . . ?
N5 C5 Re1 177.8(5) . . ?
N3 C3 Re1 177.2(5) . . ?
C8 C7 C6 120.4(5) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
N6 C10 C9 123.4(5) . . ?
N6 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
N6 C6 C7 123.3(5) . . ?
N6 C6 H6 118.4 . . ?
C7 C6 H6 118.4 . . ?
C213 C218 C217 120.6(7) . . ?
C213 C218 H218 119.7 . . ?
C217 C218 H218 119.7 . . ?
N2 C2 Re1 179.5(6) . . ?
C122 C121 C120 119.5(5) . . ?
C122 C121 H121 120.3 . . ?
C120 C121 H121 120.3 . . ?
C123 C122 C121 120.6(5) . . ?
C123 C122 H122 119.7 . . ?
C121 C122 H122 119.7 . . ?
C105 C104 C103 118.7(6) . . ?
C105 C104 H104 120.6 . . ?
C103 C104 H104 120.6 . . ?
C10 C9 C8 120.1(5) . . ?
C10 C9 H9 120 . . ?
C8 C9 H9 120 . . ?
C11 C11 C8 125.6(7) 2_665 . ?
C11 C11 H11 123(3) 2_665 . ?
C8 C11 H11 112(3) . . ?
C117 C116 C115 120.7(6) . . ?
C117 C116 H116 119.7 . . ?
C115 C116 H116 119.7 . . ?
C201 C202 C203 120.5(6) . . ?
C201 C202 H202 119.8 . . ?
C203 C202 H202 119.8 . . ?
C122 C123 C124 120.7(6) . . ?
C122 C123 H123 119.7 . . ?
C124 C123 H123 119.7 . . ?
C102 C101 C106 118.2(5) . . ?
C102 C101 P1 122.6(4) . . ?
C106 C101 P1 119.2(4) . . ?
C104 C103 C102 120.9(6) . . ?
C104 C103 H103 119.6 . . ?
C102 C103 H103 119.6 . . ?
C216 C217 C218 119.4(7) . . ?
C216 C217 H217 120.3 . . ?
C218 C217 H217 120.3 . . ?
C205 C204 C203 120.6(6) . . ?
C205 C204 H204 119.7 . . ?
C203 C204 H204 119.7 . . ?
C7 C8 C9 115.9(5) . . ?
C7 C8 C11 121.4(5) . . ?
C9 C8 C11 122.7(5) . . ?
C224 C219 C220 119.2(5) . . ?
C224 C219 P2 121.7(5) . . ?
C220 C219 P2 119.1(5) . . ?
C123 C124 C119 119.4(5) . . ?
C123 C124 H124 120.3 . . ?
C119 C124 H124 120.3 . . ?
C218 C213 C214 119.3(6) . . ?
C218 C213 P2 121.2(5) . . ?
C214 C213 P2 119.5(5) . . ?
C117 C118 C113 119.6(6) . . ?
C117 C118 H118 120.2 . . ?
C113 C118 H118 120.2 . . ?
C219 C224 C223 119.7(6) . . ?
C219 C224 H224 120.2 . . ?
C223 C224 H224 120.2 . . ?
C107 C108 C109 120.7(5) . . ?
C107 C108 H108 119.7 . . ?
C109 C108 H108 119.7 . . ?
C202 C201 C206 119.1(6) . . ?
C202 C201 P2 121.6(5) . . ?
C206 C201 P2 119.2(5) . . ?
C105 C106 C101 120.6(5) . . ?
C105 C106 H106 119.7 . . ?
C101 C106 H106 119.7 . . ?
C101 C102 C103 120.7(6) . . ?
C101 C102 H102 119.7 . . ?
C103 C102 H102 119.7 . . ?
C108 C107 C112 119.1(5) . . ?
C108 C107 P1 120.8(4) . . ?
C112 C107 P1 119.2(4) . . ?
C110 C111 C112 120.7(6) . . ?
C110 C111 H111 119.7 . . ?
C112 C111 H111 119.7 . . ?
C119 C120 C121 120.1(5) . . ?
C119 C120 H120 120 . . ?
C121 C120 H120 120 . . ?
C111 C112 C107 119.7(5) . . ?
C111 C112 H112 120.1 . . ?
C107 C112 H112 120.1 . . ?
C110 C109 C108 119.9(6) . . ?
C110 C109 H109 120.1 . . ?
C108 C109 H109 120.1 . . ?
C120 C119 C124 119.6(5) . . ?
C120 C119 P1 120.4(4) . . ?
C124 C119 P1 119.9(4) . . ?
C204 C203 C202 119.8(6) . . ?
C204 C203 H203 120.1 . . ?
C202 C203 H203 120.1 . . ?
C111 C110 C109 119.9(6) . . ?
C111 C110 H110 120 . . ?
C109 C110 H110 120 . . ?
C118 C117 C116 120.1(6) . . ?
C118 C117 H117 119.9 . . ?
C116 C117 H117 119.9 . . ?
C118 C113 C114 120.2(5) . . ?
C118 C113 P1 122.0(4) . . ?
C114 C113 P1 117.8(4) . . ?
C207 C208 C209 119.8(8) . . ?
C207 C208 H208 120.1 . . ?
C209 C208 H208 120.1 . . ?
C114 C115 C116 119.8(6) . . ?
C114 C115 H115 120.1 . . ?
C116 C115 H115 120.1 . . ?
C222 C221 C220 120.3(7) . . ?
C222 C221 H221 119.8 . . ?
C220 C221 H221 119.8 . . ?
C104 C105 C106 120.9(6) . . ?
C104 C105 H105 119.6 . . ?
C106 C105 H105 119.6 . . ?
C208 C207 C212 119.0(6) . . ?
C208 C207 P2 120.2(5) . . ?
C212 C207 P2 120.5(5) . . ?
C217 C216 C215 120.4(7) . . ?
C217 C216 H216 119.8 . . ?
C215 C216 H216 119.8 . . ?
C210 C211 C212 119.4(8) . . ?
C210 C211 H211 120.3 . . ?
C212 C211 H211 120.3 . . ?
C115 C114 C113 119.5(6) . . ?
C115 C114 H114 120.3 . . ?
C113 C114 H114 120.3 . . ?
C204 C205 C206 120.2(7) . . ?
C204 C205 H205 119.9 . . ?
C206 C205 H205 119.9 . . ?
C221 C220 C219 120.0(6) . . ?
C221 C220 H220 120 . . ?
C219 C220 H220 120 . . ?
C211 C212 C207 120.6(7) . . ?
C211 C212 H212 119.7 . . ?
C207 C212 H212 119.7 . . ?
C209 C210 C211 120.9(8) . . ?
C209 C210 H210 119.6 . . ?
C211 C210 H210 119.6 . . ?
C215 C214 C213 118.7(7) . . ?
C215 C214 H214 120.7 . . ?
C213 C214 H214 120.7 . . ?
C210 C209 C208 120.3(8) . . ?
C210 C209 H209 119.9 . . ?
C208 C209 H209 119.9 . . ?
C205 C206 C201 119.9(6) . . ?
C205 C206 H206 120.1 . . ?
C201 C206 H206 120.1 . . ?
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 . . ?
C222 C223 C224 120.5(7) . . ?
C222 C223 H223 119.8 . . ?
C224 C223 H223 119.8 . . ?
C214 C215 C216 121.6(7) . . ?
C214 C215 H215 119.2 . . ?
C216 C215 H215 119.2 . . ?
C221 C222 C223 120.3(7) . . ?
C221 C222 H222 119.8 . . ?
C223 C222 H222 119.8 . . ?
C1S O1S H1S 109.5 . . ?
O2S C2S H2S1 109.5 . . ?
O2S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
O2S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
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 . . ?



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

data_Re2-bpee_260K
_database_code_depnum_ccdc_archive 'CCDC 2329303'
loop_
_audit_author_name
_audit_author_address
'Michal Liberka'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2024-09-13 deposited with the CCDC.	2024-10-01 downloaded from the CCDC.
;

_audit_creation_date             2022-09-20T19:12:43-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C20 H10 N12 Re2, 4(C24 H20 P), 6(C H4 O)'
_chemical_formula_sum            'C122 H114 N12 O6 P4 Re2'
_chemical_formula_weight         2340.55

#----------------------------------------------------------------------------#
#                   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                   9.6797(3)
_cell_length_b                   12.5068(4)
_cell_length_c                   23.4499(7)
_cell_angle_alpha                78.5340(10)
_cell_angle_beta                 83.7880(10)
_cell_angle_gamma                84.2650(10)
_cell_volume                     2756.93(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    260(2)
_cell_measurement_reflns_used    44845
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      25.026
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_crystal_density_diffrn    1.41
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1188

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

_exptl_absorpt_coefficient_mu    2.312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6076
_exptl_absorpt_correction_T_max  0.7452
_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  0.0853
_diffrn_reflns_av_unetI/netI     0.0794
_diffrn_reflns_number            44845
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.57
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.026
_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             9724
_reflns_number_gt                7303
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_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)+(0.0443P)²+0.6269P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9724
_refine_ls_number_parameters     662
_refine_ls_number_restraints     20
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.0966
_refine_ls_wR_factor_gt          0.0873
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.949
_refine_diff_density_rms         0.101

# start Validation Reply Form 
_vrf_PLAT260_Re2-bpee_260K       
;
RESPONSE: Large values of U(eq) of oxygen atom of methanol molecules
can be caused by strong disorder of crystallization solvents in the 
the crystal structure of this compound at this temperature.
;
# 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 0.94691(2) 0.53986(2) 0.21989(2) 0.03687(9) Uani 1 1 d . . . . .
P1 P 0.44328(15) 1.11956(11) 0.11011(6) 0.0341(3) Uani 1 1 d . . . . .
P2 P 0.27178(16) 0.93689(12) 0.42368(7) 0.0423(4) Uani 1 1 d . . . . .
N6 N 0.7651(4) 0.5172(3) 0.15339(18) 0.0322(10) Uani 1 1 d . . . . .
O3S O 0.9453(8) 0.0618(4) 0.2657(3) 0.126(2) Uani 1 1 d . . . . .
H3S H 0.962892 0.12607 0.259938 0.189 Uiso 1 1 calc R U . . .
N3 N 0.8291(6) 0.7925(4) 0.1791(2) 0.0574(14) Uani 1 1 d . . . . .
O2S O 0.4260(6) 0.5120(5) 0.3788(3) 0.126(2) Uani 1 1 d D . . . .
H2S H 0.50374 0.502102 0.362044 0.189 Uiso 1 1 calc R U . . .
C4 C 1.0775(6) 0.5596(4) 0.1412(3) 0.0390(14) Uani 1 1 d . . . . .
C5 C 0.9714(6) 0.3700(5) 0.2248(3) 0.0462(15) Uani 1 1 d . . . . .
C3 C 0.8717(6) 0.7044(5) 0.1948(2) 0.0418(14) Uani 1 1 d . . . . .
N4 N 1.1470(5) 0.5705(4) 0.0977(3) 0.0562(14) Uani 1 1 d . . . . .
N5 N 0.9800(6) 0.2785(5) 0.2267(3) 0.0767(18) Uani 1 1 d . . . . .
C7 C 0.5415(5) 0.5610(4) 0.1169(2) 0.0389(14) Uani 1 1 d . . . . .
H7 H 0.451573 0.593828 0.121709 0.047 Uiso 1 1 calc R U . . .
C10 C 0.7998(5) 0.4607(4) 0.1104(2) 0.0336(13) Uani 1 1 d . . . . .
H10 H 0.887412 0.422907 0.10886 0.04 Uiso 1 1 calc R U . . .
C6 C 0.6365(5) 0.5664(4) 0.1562(2) 0.0368(13) Uani 1 1 d . . . . .
H6 H 0.609426 0.605905 0.185803 0.044 Uiso 1 1 calc R U . . .
C218 C 0.1054(7) 1.1225(5) 0.3818(3) 0.0534(16) Uani 1 1 d . . . . .
H218 H 0.053191 1.076132 0.368065 0.064 Uiso 1 1 calc R U . . .
C2 C 0.7737(8) 0.5150(5) 0.2813(3) 0.0562(18) Uani 1 1 d . . . . .
N2 N 0.6772(7) 0.5018(5) 0.3147(3) 0.081(2) Uani 1 1 d . . . . .
C121 C 0.5809(7) 1.2855(5) 0.2222(2) 0.0479(16) Uani 1 1 d . . . . .
H121 H 0.664093 1.311044 0.22826 0.057 Uiso 1 1 calc R U . . .
C122 C 0.4625(7) 1.3039(5) 0.2579(3) 0.0542(17) Uani 1 1 d . . . . .
H122 H 0.465288 1.343236 0.287425 0.065 Uiso 1 1 calc R U . . .
C104 C 0.2861(7) 0.7822(5) 0.1840(3) 0.0551(17) Uani 1 1 d . . . . .
H104 H 0.255139 0.713243 0.199056 0.066 Uiso 1 1 calc R U . . .
C9 C 0.7147(5) 0.4554(4) 0.0688(2) 0.0354(13) Uani 1 1 d . . . . .
H9 H 0.746016 0.417252 0.039038 0.042 Uiso 1 1 calc R U . . .
C11 C 0.4825(6) 0.5102(4) 0.0265(2) 0.0347(13) Uani 1 1 d . . . . .
C116 C 0.1521(7) 1.3022(5) -0.0222(3) 0.0567(18) Uani 1 1 d . . . . .
H116 H 0.089993 1.336895 -0.049008 0.068 Uiso 1 1 calc R U . . .
C202 C 0.4955(6) 0.9940(5) 0.3428(2) 0.0459(15) Uani 1 1 d . . . . .
H202 H 0.462817 1.066277 0.343348 0.055 Uiso 1 1 calc R U . . .
C123 C 0.3404(7) 1.2647(5) 0.2501(3) 0.0589(18) Uani 1 1 d . . . . .
H123 H 0.26011 1.278162 0.274043 0.071 Uiso 1 1 calc R U . . .
C101 C 0.3791(5) 0.9870(4) 0.1386(2) 0.0347(13) Uani 1 1 d . . . . .
C103 C 0.2328(7) 0.8450(5) 0.1356(3) 0.0588(18) Uani 1 1 d . . . . .
H103 H 0.164474 0.818931 0.118236 0.071 Uiso 1 1 calc R U . . .
C217 C 0.0667(8) 1.2344(6) 0.3732(3) 0.070(2) Uani 1 1 d . . . . .
H217 H -0.012565 1.262568 0.354308 0.084 Uiso 1 1 calc R U . . .
C204 C 0.6615(7) 0.8649(7) 0.3061(3) 0.065(2) Uani 1 1 d . . . . .
H204 H 0.741584 0.849394 0.28244 0.078 Uiso 1 1 calc R U . . .
C8 C 0.5782(5) 0.5080(4) 0.0708(2) 0.0311(12) Uani 1 1 d . . . . .
C219 C 0.1415(6) 0.8596(4) 0.4055(3) 0.0415(14) Uani 1 1 d . . . . .
C124 C 0.3360(6) 1.2050(5) 0.2066(2) 0.0470(15) Uani 1 1 d . . . . .
H124 H 0.25358 1.176226 0.202336 0.056 Uiso 1 1 calc R U . . .
C213 C 0.2198(6) 1.0809(4) 0.4105(2) 0.0438(15) Uani 1 1 d . . . . .
C118 C 0.2381(6) 1.2817(5) 0.0707(3) 0.0457(15) Uani 1 1 d . . . . .
H118 H 0.236922 1.304623 0.106106 0.055 Uiso 1 1 calc R U . . .
C224 C 0.0507(6) 0.8065(5) 0.4482(3) 0.0592(18) Uani 1 1 d . . . . .
H224 H 0.051994 0.813237 0.486914 0.071 Uiso 1 1 calc R U . . .
C108 C 0.7111(6) 1.0219(4) 0.0961(2) 0.0418(14) Uani 1 1 d . . . . .
H108 H 0.681845 0.964715 0.125276 0.05 Uiso 1 1 calc R U . . .
N1 N 1.0619(6) 0.5527(4) 0.2645(2) 0.0659(16) Uani 1 1 d . . . . .
C201 C 0.4278(6) 0.9105(5) 0.3785(3) 0.0444(15) Uani 1 1 d . . . . .
C106 C 0.4300(6) 0.9237(5) 0.1877(2) 0.0519(16) Uani 1 1 d . . . . .
H106 H 0.49576 0.950405 0.206247 0.062 Uiso 1 1 calc R U . . .
C102 C 0.2790(6) 0.9471(5) 0.1121(3) 0.0501(16) Uani 1 1 d . . . . .
H102 H 0.243202 0.98874 0.078686 0.06 Uiso 1 1 calc R U . . .
C107 C 0.6162(5) 1.1077(4) 0.0743(2) 0.0340(13) Uani 1 1 d . . . . .
C111 C 0.7998(7) 1.1910(5) 0.0097(3) 0.0548(17) Uani 1 1 d . . . . .
H111 H 0.830661 1.248353 -0.019019 0.066 Uiso 1 1 calc R U . . .
C120 C 0.5770(6) 1.2291(4) 0.1774(2) 0.0408(14) Uani 1 1 d . . . . .
H120 H 0.656833 1.218616 0.152628 0.049 Uiso 1 1 calc R U . . .
C112 C 0.6610(6) 1.1931(4) 0.0305(2) 0.0428(14) Uani 1 1 d . . . . .
H112 H 0.598262 1.250438 0.015579 0.051 Uiso 1 1 calc R U . . .
C109 C 0.8482(6) 1.0228(5) 0.0740(3) 0.0525(16) Uani 1 1 d . . . . .
H109 H 0.911951 0.965924 0.088525 0.063 Uiso 1 1 calc R U . . .
C119 C 0.4536(5) 1.1882(4) 0.1695(2) 0.0329(12) Uani 1 1 d . . . . .
C203 C 0.6123(7) 0.9712(6) 0.3060(3) 0.0595(18) Uani 1 1 d . . . . .
H203 H 0.656846 1.027874 0.281506 0.071 Uiso 1 1 calc R U . . .
C110 C 0.8928(7) 1.1069(5) 0.0304(3) 0.0549(17) Uani 1 1 d . . . . .
H110 H 0.985672 1.106156 0.015322 0.066 Uiso 1 1 calc R U . . .
C117 C 0.1479(6) 1.3334(5) 0.0302(3) 0.0620(19) Uani 1 1 d . . . . .
H117 H 0.08394 1.389844 0.038838 0.074 Uiso 1 1 calc R U . . .
C113 C 0.3301(5) 1.1960(4) 0.0583(2) 0.0355(13) Uani 1 1 d . . . . .
C208 C 0.3498(8) 0.7921(6) 0.5216(3) 0.078(2) Uani 1 1 d . . . . .
H208 H 0.389328 0.747586 0.495766 0.094 Uiso 1 1 calc R U . . .
C115 C 0.2460(8) 1.2207(5) -0.0361(3) 0.0611(19) Uani 1 1 d . . . . .
H115 H 0.248972 1.200943 -0.072423 0.073 Uiso 1 1 calc R U . . .
C221 C 0.0450(7) 0.7841(6) 0.3341(3) 0.065(2) Uani 1 1 d . . . . .
H221 H 0.043183 0.776679 0.295476 0.078 Uiso 1 1 calc R U . . .
C105 C 0.3853(7) 0.8210(5) 0.2102(3) 0.0623(19) Uani 1 1 d . . . . .
H105 H 0.422458 0.778313 0.243078 0.075 Uiso 1 1 calc R U . . .
C207 C 0.2908(6) 0.8939(5) 0.5007(3) 0.0483(16) Uani 1 1 d . . . . .
C216 C 0.1441(10) 1.3020(6) 0.3921(4) 0.082(3) Uani 1 1 d . . . . .
H216 H 0.117319 1.376598 0.38652 0.098 Uiso 1 1 calc R U . . .
C211 C 0.2352(8) 0.9212(9) 0.5983(3) 0.085(3) Uani 1 1 d . . . . .
H211 H 0.194733 0.965199 0.624227 0.101 Uiso 1 1 calc R U . . .
C114 C 0.3361(7) 1.1679(5) 0.0035(3) 0.0538(17) Uani 1 1 d . . . . .
H114 H 0.401442 1.113237 -0.006251 0.065 Uiso 1 1 calc R U . . .
C205 C 0.5938(7) 0.7814(6) 0.3405(4) 0.073(2) Uani 1 1 d . . . . .
H205 H 0.626826 0.70932 0.33935 0.087 Uiso 1 1 calc R U . . .
C220 C 0.1373(6) 0.8489(5) 0.3480(3) 0.0566(17) Uani 1 1 d . . . . .
H220 H 0.197402 0.885908 0.318704 0.068 Uiso 1 1 calc R U . . .
C212 C 0.2332(6) 0.9593(6) 0.5393(3) 0.0651(19) Uani 1 1 d . . . . .
H212 H 0.192975 1.029088 0.525463 0.078 Uiso 1 1 calc R U . . .
C210 C 0.2952(10) 0.8207(10) 0.6192(4) 0.100(3) Uani 1 1 d . . . . .
H210 H 0.298068 0.796823 0.659278 0.12 Uiso 1 1 calc R U . . .
C214 C 0.3008(7) 1.1518(5) 0.4285(3) 0.068(2) Uani 1 1 d . . . . .
H214 H 0.381277 1.12471 0.446671 0.081 Uiso 1 1 calc R U . . .
C209 C 0.3512(9) 0.7545(7) 0.5818(4) 0.098(3) Uani 1 1 d . . . . .
H209 H 0.390222 0.684621 0.596173 0.117 Uiso 1 1 calc R U . . .
C206 C 0.4770(7) 0.8025(6) 0.3770(3) 0.067(2) Uani 1 1 d . . . . .
H206 H 0.431442 0.74513 0.400342 0.08 Uiso 1 1 calc R U . . .
C3S C 0.9744(9) 0.0231(7) 0.2156(4) 0.106(3) Uani 1 1 d . U . . .
H3S1 H 0.970417 0.082932 0.182891 0.159 Uiso 1 1 calc R U . . .
H3S2 H 0.907328 -0.027084 0.213262 0.159 Uiso 1 1 calc R U . . .
H3S3 H 1.066115 -0.013968 0.215003 0.159 Uiso 1 1 calc R U . . .
C223 C -0.0431(8) 0.7425(6) 0.4330(4) 0.080(2) Uani 1 1 d . . . . .
H223 H -0.106359 0.707232 0.461485 0.096 Uiso 1 1 calc R U . . .
C215 C 0.2613(10) 1.2620(6) 0.4194(4) 0.085(3) Uani 1 1 d . . . . .
H215 H 0.314473 1.309428 0.431862 0.102 Uiso 1 1 calc R U . . .
C222 C -0.0432(7) 0.7311(6) 0.3763(4) 0.070(2) Uani 1 1 d . . . . .
H222 H -0.104705 0.68628 0.366683 0.084 Uiso 1 1 calc R U . . .
O1S O 0.3566(18) 0.5429(17) 0.4854(9) 0.469(12) Uani 1 1 d D U . . .
H1S H 0.380957 0.508727 0.459093 0.703 Uiso 1 1 calc R U . . .
C2S C 0.3316(8) 0.5588(7) 0.3373(4) 0.110(3) Uani 1 1 d D . . . .
H2S1 H 0.266279 0.610758 0.353074 0.164 Uiso 1 1 calc R U . . .
H2S2 H 0.282353 0.50227 0.328217 0.164 Uiso 1 1 calc R U . . .
H2S3 H 0.381779 0.595104 0.302476 0.164 Uiso 1 1 calc R U . . .
C1S C 0.2463(17) 0.4927(13) 0.5220(7) 0.244(7) Uani 1 1 d D U . . .
H1S1 H 0.279614 0.421377 0.541569 0.366 Uiso 1 1 calc R U . . .
H1S2 H 0.172756 0.485954 0.498934 0.366 Uiso 1 1 calc R U . . .
H1S3 H 0.211612 0.53669 0.550502 0.366 Uiso 1 1 calc R U . . .
H11 H 0.399(4) 0.533(3) 0.0362(18) 0.016(13) Uiso 1 1 d . . . . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 N1 1.647(5) . ?
Re1 C5 2.096(6) . ?
Re1 C2 2.094(8) . ?
Re1 C3 2.103(6) . ?
Re1 C4 2.107(6) . ?
Re1 N6 2.545(4) . ?
P1 C119 1.791(5) . ?
P1 C113 1.791(5) . ?
P1 C107 1.795(5) . ?
P1 C101 1.805(5) . ?
P2 C201 1.791(6) . ?
P2 C219 1.797(6) . ?
P2 C213 1.796(6) . ?
P2 C207 1.802(6) . ?
N6 C6 1.333(6) . ?
N6 C10 1.338(6) . ?
O3S C3S 1.349(8) . ?
O3S H3S 0.82 . ?
N3 C3 1.140(7) . ?
O2S C2S 1.408(7) . ?
O2S H2S 0.82 . ?
C4 N4 1.152(7) . ?
C5 N5 1.132(7) . ?
C7 C8 1.373(7) . ?
C7 C6 1.387(7) . ?
C7 H7 0.93 . ?
C10 C9 1.358(7) . ?
C10 H10 0.93 . ?
C6 H6 0.93 . ?
C218 C213 1.362(8) . ?
C218 C217 1.393(8) . ?
C218 H218 0.93 . ?
C2 N2 1.155(8) . ?
C121 C122 1.371(8) . ?
C121 C120 1.383(7) . ?
C121 H121 0.93 . ?
C122 C123 1.367(8) . ?
C122 H122 0.93 . ?
C104 C103 1.364(8) . ?
C104 C105 1.371(8) . ?
C104 H104 0.93 . ?
C9 C8 1.416(7) . ?
C9 H9 0.93 . ?
C11 C11 1.319(11) 2_665 ?
C11 C8 1.460(7) . ?
C11 H11 0.85(4) . ?
C116 C115 1.361(9) . ?
C116 C117 1.357(9) . ?
C116 H116 0.93 . ?
C202 C201 1.374(8) . ?
C202 C203 1.388(8) . ?
C202 H202 0.93 . ?
C123 C124 1.385(8) . ?
C123 H123 0.93 . ?
C101 C106 1.371(7) . ?
C101 C102 1.387(7) . ?
C103 C102 1.384(8) . ?
C103 H103 0.93 . ?
C217 C216 1.350(10) . ?
C217 H217 0.93 . ?
C204 C205 1.363(9) . ?
C204 C203 1.366(9) . ?
C204 H204 0.93 . ?
C219 C224 1.370(8) . ?
C219 C220 1.388(8) . ?
C124 C119 1.381(7) . ?
C124 H124 0.93 . ?
C213 C214 1.393(8) . ?
C118 C117 1.380(8) . ?
C118 C113 1.380(7) . ?
C118 H118 0.93 . ?
C224 C223 1.386(8) . ?
C224 H224 0.93 . ?
C108 C109 1.371(7) . ?
C108 C107 1.394(7) . ?
C108 H108 0.93 . ?
C201 C206 1.393(8) . ?
C106 C105 1.382(8) . ?
C106 H106 0.93 . ?
C102 H102 0.93 . ?
C107 C112 1.394(7) . ?
C111 C110 1.362(8) . ?
C111 C112 1.379(8) . ?
C111 H111 0.93 . ?
C120 C119 1.390(7) . ?
C120 H120 0.93 . ?
C112 H112 0.93 . ?
C109 C110 1.380(8) . ?
C109 H109 0.93 . ?
C203 H203 0.93 . ?
C110 H110 0.93 . ?
C117 H117 0.93 . ?
C113 C114 1.392(7) . ?
C208 C207 1.362(9) . ?
C208 C209 1.398(10) . ?
C208 H208 0.93 . ?
C115 C114 1.369(8) . ?
C115 H115 0.93 . ?
C221 C222 1.349(9) . ?
C221 C220 1.368(8) . ?
C221 H221 0.93 . ?
C105 H105 0.93 . ?
C207 C212 1.376(8) . ?
C216 C215 1.365(11) . ?
C216 H216 0.93 . ?
C211 C210 1.353(11) . ?
C211 C212 1.372(9) . ?
C211 H211 0.93 . ?
C114 H114 0.93 . ?
C205 C206 1.379(9) . ?
C205 H205 0.93 . ?
C220 H220 0.93 . ?
C212 H212 0.93 . ?
C210 C209 1.358(11) . ?
C210 H210 0.93 . ?
C214 C215 1.373(9) . ?
C214 H214 0.93 . ?
C209 H209 0.93 . ?
C206 H206 0.93 . ?
C3S H3S1 0.96 . ?
C3S H3S2 0.96 . ?
C3S H3S3 0.96 . ?
C223 C222 1.365(10) . ?
C223 H223 0.93 . ?
C215 H215 0.93 . ?
C222 H222 0.93 . ?
O1S C1S 1.411(9) . ?
O1S H1S 0.82 . ?
C2S H2S1 0.96 . ?
C2S H2S2 0.96 . ?
C2S H2S3 0.96 . ?
C1S H1S1 0.96 . ?
C1S H1S2 0.96 . ?
C1S H1S3 0.96 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Re1 C5 99.8(2) . . ?
N1 Re1 C2 98.4(3) . . ?
C5 Re1 C2 87.7(2) . . ?
N1 Re1 C3 100.4(2) . . ?
C5 Re1 C3 159.8(2) . . ?
C2 Re1 C3 89.6(2) . . ?
N1 Re1 C4 98.7(2) . . ?
C5 Re1 C4 89.3(2) . . ?
C2 Re1 C4 162.9(2) . . ?
C3 Re1 C4 87.4(2) . . ?
N1 Re1 N6 178.4(2) . . ?
C5 Re1 N6 79.59(17) . . ?
C2 Re1 N6 80.08(19) . . ?
C3 Re1 N6 80.25(17) . . ?
C4 Re1 N6 82.84(17) . . ?
C119 P1 C113 111.7(2) . . ?
C119 P1 C107 106.8(2) . . ?
C113 P1 C107 108.6(2) . . ?
C119 P1 C101 109.1(2) . . ?
C113 P1 C101 109.2(2) . . ?
C107 P1 C101 111.5(2) . . ?
C201 P2 C219 106.8(3) . . ?
C201 P2 C213 109.8(3) . . ?
C219 P2 C213 111.5(3) . . ?
C201 P2 C207 113.3(3) . . ?
C219 P2 C207 107.7(3) . . ?
C213 P2 C207 107.7(3) . . ?
C6 N6 C10 116.8(4) . . ?
C6 N6 Re1 122.9(3) . . ?
C10 N6 Re1 120.1(3) . . ?
C3S O3S H3S 109.5 . . ?
C2S O2S H2S 109.5 . . ?
N4 C4 Re1 178.9(5) . . ?
N5 C5 Re1 177.5(6) . . ?
N3 C3 Re1 177.2(5) . . ?
C8 C7 C6 121.0(5) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
N6 C10 C9 123.9(5) . . ?
N6 C10 H10 118 . . ?
C9 C10 H10 118 . . ?
N6 C6 C7 122.6(5) . . ?
N6 C6 H6 118.7 . . ?
C7 C6 H6 118.7 . . ?
C213 C218 C217 120.1(7) . . ?
C213 C218 H218 120 . . ?
C217 C218 H218 120 . . ?
N2 C2 Re1 179.3(7) . . ?
C122 C121 C120 120.3(5) . . ?
C122 C121 H121 119.9 . . ?
C120 C121 H121 119.9 . . ?
C123 C122 C121 120.2(6) . . ?
C123 C122 H122 119.9 . . ?
C121 C122 H122 119.9 . . ?
C103 C104 C105 119.7(6) . . ?
C103 C104 H104 120.1 . . ?
C105 C104 H104 120.1 . . ?
C10 C9 C8 120.0(5) . . ?
C10 C9 H9 120 . . ?
C8 C9 H9 120 . . ?
C11 C11 C8 125.9(7) 2_665 . ?
C11 C11 H11 120(3) 2_665 . ?
C8 C11 H11 114(3) . . ?
C115 C116 C117 120.8(6) . . ?
C115 C116 H116 119.6 . . ?
C117 C116 H116 119.6 . . ?
C201 C202 C203 120.5(6) . . ?
C201 C202 H202 119.7 . . ?
C203 C202 H202 119.7 . . ?
C122 C123 C124 120.2(6) . . ?
C122 C123 H123 119.9 . . ?
C124 C123 H123 119.9 . . ?
C106 C101 C102 118.9(5) . . ?
C106 C101 P1 119.4(4) . . ?
C102 C101 P1 121.7(4) . . ?
C104 C103 C102 120.9(6) . . ?
C104 C103 H103 119.5 . . ?
C102 C103 H103 119.5 . . ?
C216 C217 C218 120.0(7) . . ?
C216 C217 H217 120 . . ?
C218 C217 H217 120 . . ?
C205 C204 C203 120.4(7) . . ?
C205 C204 H204 119.8 . . ?
C203 C204 H204 119.8 . . ?
C7 C8 C9 115.5(5) . . ?
C7 C8 C11 121.2(5) . . ?
C9 C8 C11 123.3(5) . . ?
C224 C219 C220 119.5(5) . . ?
C224 C219 P2 120.8(5) . . ?
C220 C219 P2 119.6(5) . . ?
C119 C124 C123 120.2(5) . . ?
C119 C124 H124 119.9 . . ?
C123 C124 H124 119.9 . . ?
C218 C213 C214 119.4(6) . . ?
C218 C213 P2 121.5(5) . . ?
C214 C213 P2 119.1(5) . . ?
C117 C118 C113 119.7(6) . . ?
C117 C118 H118 120.1 . . ?
C113 C118 H118 120.1 . . ?
C219 C224 C223 119.2(6) . . ?
C219 C224 H224 120.4 . . ?
C223 C224 H224 120.4 . . ?
C109 C108 C107 119.3(5) . . ?
C109 C108 H108 120.4 . . ?
C107 C108 H108 120.4 . . ?
C202 C201 C206 119.2(6) . . ?
C202 C201 P2 121.6(5) . . ?
C206 C201 P2 119.0(5) . . ?
C101 C106 C105 121.1(6) . . ?
C101 C106 H106 119.4 . . ?
C105 C106 H106 119.4 . . ?
C101 C102 C103 119.6(6) . . ?
C101 C102 H102 120.2 . . ?
C103 C102 H102 120.2 . . ?
C108 C107 C112 120.0(5) . . ?
C108 C107 P1 119.9(4) . . ?
C112 C107 P1 119.4(4) . . ?
C110 C111 C112 121.4(6) . . ?
C110 C111 H111 119.3 . . ?
C112 C111 H111 119.3 . . ?
C121 C120 C119 119.8(5) . . ?
C121 C120 H120 120.1 . . ?
C119 C120 H120 120.1 . . ?
C111 C112 C107 118.9(5) . . ?
C111 C112 H112 120.6 . . ?
C107 C112 H112 120.6 . . ?
C108 C109 C110 120.9(6) . . ?
C108 C109 H109 119.5 . . ?
C110 C109 H109 119.5 . . ?
C124 C119 C120 119.3(5) . . ?
C124 C119 P1 119.8(4) . . ?
C120 C119 P1 120.9(4) . . ?
C204 C203 C202 119.6(6) . . ?
C204 C203 H203 120.2 . . ?
C202 C203 H203 120.2 . . ?
C111 C110 C109 119.5(6) . . ?
C111 C110 H110 120.2 . . ?
C109 C110 H110 120.2 . . ?
C116 C117 C118 120.3(6) . . ?
C116 C117 H117 119.9 . . ?
C118 C117 H117 119.9 . . ?
C118 C113 C114 119.0(5) . . ?
C118 C113 P1 122.4(4) . . ?
C114 C113 P1 118.6(4) . . ?
C207 C208 C209 120.1(8) . . ?
C207 C208 H208 119.9 . . ?
C209 C208 H208 119.9 . . ?
C116 C115 C114 119.9(6) . . ?
C116 C115 H115 120 . . ?
C114 C115 H115 120 . . ?
C222 C221 C220 120.0(6) . . ?
C222 C221 H221 120 . . ?
C220 C221 H221 120 . . ?
C104 C105 C106 119.7(6) . . ?
C104 C105 H105 120.1 . . ?
C106 C105 H105 120.1 . . ?
C208 C207 C212 119.4(6) . . ?
C208 C207 P2 120.1(5) . . ?
C212 C207 P2 120.1(5) . . ?
C217 C216 C215 120.7(7) . . ?
C217 C216 H216 119.7 . . ?
C215 C216 H216 119.7 . . ?
C210 C211 C212 121.0(8) . . ?
C210 C211 H211 119.5 . . ?
C212 C211 H211 119.5 . . ?
C115 C114 C113 120.1(6) . . ?
C115 C114 H114 119.9 . . ?
C113 C114 H114 119.9 . . ?
C204 C205 C206 120.8(7) . . ?
C204 C205 H205 119.6 . . ?
C206 C205 H205 119.6 . . ?
C221 C220 C219 120.3(6) . . ?
C221 C220 H220 119.8 . . ?
C219 C220 H220 119.8 . . ?
C211 C212 C207 119.8(7) . . ?
C211 C212 H212 120.1 . . ?
C207 C212 H212 120.1 . . ?
C211 C210 C209 120.1(8) . . ?
C211 C210 H210 120 . . ?
C209 C210 H210 120 . . ?
C215 C214 C213 119.7(7) . . ?
C215 C214 H214 120.1 . . ?
C213 C214 H214 120.1 . . ?
C210 C209 C208 119.6(8) . . ?
C210 C209 H209 120.2 . . ?
C208 C209 H209 120.2 . . ?
C205 C206 C201 119.4(7) . . ?
C205 C206 H206 120.3 . . ?
C201 C206 H206 120.3 . . ?
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 . . ?
C222 C223 C224 120.3(7) . . ?
C222 C223 H223 119.8 . . ?
C224 C223 H223 119.8 . . ?
C214 C215 C216 120.1(8) . . ?
C214 C215 H215 119.9 . . ?
C216 C215 H215 119.9 . . ?
C221 C222 C223 120.7(6) . . ?
C221 C222 H222 119.7 . . ?
C223 C222 H222 119.7 . . ?
C1S O1S H1S 109.5 . . ?
O2S C2S H2S1 109.5 . . ?
O2S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
O2S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
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 . . ?



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

data_Re2-bpee_200K
_database_code_depnum_ccdc_archive 'CCDC 2329300'
loop_
_audit_author_name
_audit_author_address
'Michal Liberka'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2024-01-29 deposited with the CCDC.	2024-10-01 downloaded from the CCDC.
;

_audit_creation_date             2022-09-20T19:04:14-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C20 H10 N12 Re2, 4(C24 H20 P), 6(C H4 O)'
_chemical_formula_sum            'C122 H114 N12 O6 P4 Re2'
_chemical_formula_weight         2340.55

#----------------------------------------------------------------------------#
#                   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                   9.6328(9)
_cell_length_b                   12.4485(12)
_cell_length_c                   23.435(2)
_cell_angle_alpha                78.678(3)
_cell_angle_beta                 83.875(3)
_cell_angle_gamma                84.252(3)
_cell_volume                     2730.7(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    44484
_cell_measurement_theta_min      2.582
_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          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1188

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

_exptl_absorpt_coefficient_mu    2.334
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6004
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'

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

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0764
_diffrn_reflns_av_unetI/netI     0.0687
_diffrn_reflns_number            44484
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.582
_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             9639
_reflns_number_gt                7817
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_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)+(0.0442P)²+1.3868P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9639
_refine_ls_number_parameters     662
_refine_ls_number_restraints     20
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_ref         0.0908
_refine_ls_wR_factor_gt          0.0843
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.94
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.107

#----------------------------------------------------------------------------#
#                   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 0.95113(2) 0.53785(2) 0.21942(2) 0.02737(8) Uani 1 1 d . . . . .
P1 P 0.44537(13) 1.11921(10) 0.10984(5) 0.0251(3) Uani 1 1 d . . . . .
P2 P 0.27054(14) 0.93785(11) 0.42336(6) 0.0306(3) Uani 1 1 d . . . . .
N6 N 0.7679(4) 0.5146(3) 0.15387(16) 0.0233(9) Uani 1 1 d . . . . .
O3S O 0.9389(6) 0.0588(4) 0.2672(2) 0.0843(16) Uani 1 1 d . . . . .
H3S H 0.956608 0.123295 0.261316 0.127 Uiso 1 1 calc R U . . .
N3 N 0.8302(5) 0.7918(4) 0.1789(2) 0.0459(12) Uani 1 1 d . . . . .
O2S O 0.4322(5) 0.5062(4) 0.3795(2) 0.0878(17) Uani 1 1 d D . . . .
H2S H 0.510587 0.495962 0.363085 0.132 Uiso 1 1 calc R U . . .
C4 C 1.0807(5) 0.5582(4) 0.1398(2) 0.0307(12) Uani 1 1 d . . . . .
C5 C 0.9756(5) 0.3672(5) 0.2237(2) 0.0362(13) Uani 1 1 d . . . . .
C3 C 0.8727(5) 0.7033(4) 0.1945(2) 0.0304(12) Uani 1 1 d . . . . .
N4 N 1.1489(5) 0.5711(4) 0.0960(2) 0.0438(12) Uani 1 1 d . . . . .
N5 N 0.9850(5) 0.2746(4) 0.2252(2) 0.0561(14) Uani 1 1 d . . . . .
C7 C 0.5424(5) 0.5603(4) 0.1178(2) 0.0318(12) Uani 1 1 d . . . . .
H7 H 0.452155 0.593214 0.122964 0.038 Uiso 1 1 calc R U . . .
C10 C 0.8016(5) 0.4579(4) 0.1103(2) 0.0244(11) Uani 1 1 d . . . . .
H10 H 0.889534 0.419705 0.108346 0.029 Uiso 1 1 calc R U . . .
C6 C 0.6393(5) 0.5643(4) 0.1565(2) 0.0312(12) Uani 1 1 d . . . . .
H6 H 0.613132 0.604186 0.186164 0.037 Uiso 1 1 calc R U . . .
C218 C 0.1011(6) 1.1229(5) 0.3804(2) 0.0404(14) Uani 1 1 d . . . . .
H218 H 0.048052 1.07568 0.367356 0.049 Uiso 1 1 calc R U . . .
C2 C 0.7793(7) 0.5127(4) 0.2815(2) 0.0399(14) Uani 1 1 d . . . . .
N2 N 0.6834(6) 0.4977(4) 0.3153(2) 0.0636(16) Uani 1 1 d . . . . .
C121 C 0.5853(6) 1.2844(4) 0.2228(2) 0.0354(13) Uani 1 1 d . . . . .
H121 H 0.669361 1.309297 0.228944 0.042 Uiso 1 1 calc R U . . .
C122 C 0.4666(6) 1.3036(4) 0.2585(2) 0.0422(14) Uani 1 1 d . . . . .
H122 H 0.469838 1.342782 0.288217 0.051 Uiso 1 1 calc R U . . .
C104 C 0.2865(6) 0.7815(4) 0.1838(2) 0.0413(14) Uani 1 1 d . . . . .
H104 H 0.256229 0.712009 0.1986 0.05 Uiso 1 1 calc R U . . .
C9 C 0.7140(5) 0.4532(4) 0.0688(2) 0.0253(11) Uani 1 1 d . . . . .
H9 H 0.743838 0.414253 0.039127 0.03 Uiso 1 1 calc R U . . .
C11 C 0.4818(5) 0.5100(4) 0.0268(2) 0.0283(12) Uani 1 1 d . . . . .
C116 C 0.1526(6) 1.3038(5) -0.0236(3) 0.0424(15) Uani 1 1 d . . . . .
H116 H 0.090866 1.338602 -0.050709 0.051 Uiso 1 1 calc R U . . .
C202 C 0.4948(5) 0.9928(4) 0.3415(2) 0.0350(13) Uani 1 1 d . . . . .
H202 H 0.460535 1.065544 0.34072 0.042 Uiso 1 1 calc R U . . .
C123 C 0.3425(6) 1.2647(5) 0.2503(2) 0.0426(14) Uani 1 1 d . . . . .
H123 H 0.26215 1.278218 0.274393 0.051 Uiso 1 1 calc R U . . .
C101 C 0.3803(5) 0.9867(4) 0.1383(2) 0.0279(11) Uani 1 1 d . . . . .
C103 C 0.2337(6) 0.8440(5) 0.1353(3) 0.0458(15) Uani 1 1 d . . . . .
H103 H 0.164782 0.817742 0.117972 0.055 Uiso 1 1 calc R U . . .
C217 C 0.0621(7) 1.2346(5) 0.3719(3) 0.0529(17) Uani 1 1 d . . . . .
H217 H -0.01923 1.261753 0.354014 0.064 Uiso 1 1 calc R U . . .
C204 C 0.6616(6) 0.8611(6) 0.3064(3) 0.0477(16) Uani 1 1 d . . . . .
H204 H 0.740681 0.844791 0.282222 0.057 Uiso 1 1 calc R U . . .
C8 C 0.5803(5) 0.5068(4) 0.0710(2) 0.0239(11) Uani 1 1 d . . . . .
C219 C 0.1409(5) 0.8583(4) 0.4063(2) 0.0302(12) Uani 1 1 d . . . . .
C124 C 0.3365(5) 1.2060(4) 0.2067(2) 0.0349(13) Uani 1 1 d . . . . .
H124 H 0.253025 1.178391 0.201966 0.042 Uiso 1 1 calc R U . . .
C213 C 0.2198(5) 1.0823(4) 0.4086(2) 0.0336(13) Uani 1 1 d . . . . .
C118 C 0.2387(5) 1.2826(4) 0.0700(2) 0.0367(13) Uani 1 1 d . . . . .
H118 H 0.236748 1.304838 0.105772 0.044 Uiso 1 1 calc R U . . .
C224 C 0.0493(6) 0.8053(5) 0.4495(3) 0.0436(14) Uani 1 1 d . . . . .
H224 H 0.050098 0.813782 0.488026 0.052 Uiso 1 1 calc R U . . .
C108 C 0.7143(5) 1.0214(4) 0.0968(2) 0.0299(12) Uani 1 1 d . . . . .
H108 H 0.684706 0.964986 0.126481 0.036 Uiso 1 1 calc R U . . .
N1 N 1.0677(5) 0.5514(4) 0.2637(2) 0.0513(13) Uani 1 1 d . . . . .
C201 C 0.4283(5) 0.9091(4) 0.3785(2) 0.0328(12) Uani 1 1 d . . . . .
C106 C 0.4320(6) 0.9236(5) 0.1882(2) 0.0421(14) Uani 1 1 d . . . . .
H106 H 0.499026 0.950141 0.206386 0.051 Uiso 1 1 calc R U . . .
C102 C 0.2809(6) 0.9455(4) 0.1115(2) 0.0394(14) Uani 1 1 d . . . . .
H102 H 0.246388 0.986277 0.077529 0.047 Uiso 1 1 calc R U . . .
C107 C 0.6196(5) 1.1061(4) 0.0746(2) 0.0246(11) Uani 1 1 d . . . . .
C111 C 0.8044(6) 1.1913(4) 0.0097(2) 0.0400(14) Uani 1 1 d . . . . .
H111 H 0.834919 1.248474 -0.019388 0.048 Uiso 1 1 calc R U . . .
C120 C 0.5805(5) 1.2280(4) 0.1777(2) 0.0302(12) Uani 1 1 d . . . . .
H120 H 0.660349 1.216809 0.152862 0.036 Uiso 1 1 calc R U . . .
C112 C 0.6651(6) 1.1914(4) 0.0308(2) 0.0329(12) Uani 1 1 d . . . . .
H112 H 0.601459 1.248499 0.015837 0.04 Uiso 1 1 calc R U . . .
C109 C 0.8537(6) 1.0208(4) 0.0745(2) 0.0378(13) Uani 1 1 d . . . . .
H109 H 0.917365 0.962767 0.088364 0.045 Uiso 1 1 calc R U . . .
C119 C 0.4553(5) 1.1882(4) 0.1699(2) 0.0254(11) Uani 1 1 d . . . . .
C203 C 0.6131(6) 0.9681(5) 0.3055(2) 0.0448(15) Uani 1 1 d . . . . .
H203 H 0.658846 1.024288 0.280867 0.054 Uiso 1 1 calc R U . . .
C110 C 0.8973(6) 1.1069(4) 0.0316(2) 0.0387(14) Uani 1 1 d . . . . .
H110 H 0.991298 1.107349 0.017534 0.046 Uiso 1 1 calc R U . . .
C117 C 0.1484(6) 1.3355(5) 0.0296(3) 0.0458(15) Uani 1 1 d . . . . .
H117 H 0.084703 1.392548 0.038361 0.055 Uiso 1 1 calc R U . . .
C113 C 0.3323(5) 1.1966(4) 0.0575(2) 0.0283(11) Uani 1 1 d . . . . .
C208 C 0.3473(7) 0.7947(5) 0.5229(3) 0.0617(19) Uani 1 1 d . . . . .
H208 H 0.385646 0.747976 0.497792 0.074 Uiso 1 1 calc R U . . .
C115 C 0.2478(6) 1.2209(5) -0.0366(2) 0.0445(15) Uani 1 1 d . . . . .
H115 H 0.251238 1.20097 -0.072935 0.053 Uiso 1 1 calc R U . . .
C221 C 0.0436(6) 0.7796(5) 0.3355(3) 0.0509(16) Uani 1 1 d . . . . .
H221 H 0.040527 0.771701 0.296984 0.061 Uiso 1 1 calc R U . . .
C105 C 0.3847(6) 0.8215(5) 0.2109(2) 0.0480(16) Uani 1 1 d . . . . .
H105 H 0.419212 0.779736 0.244646 0.058 Uiso 1 1 calc R U . . .
C207 C 0.2899(6) 0.8981(5) 0.5005(2) 0.0385(13) Uani 1 1 d . . . . .
C216 C 0.1405(8) 1.3056(5) 0.3892(3) 0.0602(19) Uani 1 1 d . . . . .
H216 H 0.113042 1.380486 0.38294 0.072 Uiso 1 1 calc R U . . .
C211 C 0.2335(7) 0.9315(7) 0.5979(3) 0.064(2) Uani 1 1 d . . . . .
H211 H 0.193949 0.977314 0.62326 0.077 Uiso 1 1 calc R U . . .
C114 C 0.3386(6) 1.1664(4) 0.0030(2) 0.0402(14) Uani 1 1 d . . . . .
H114 H 0.403002 1.110398 -0.006436 0.048 Uiso 1 1 calc R U . . .
C205 C 0.5951(6) 0.7764(5) 0.3428(3) 0.0524(17) Uani 1 1 d . . . . .
H205 H 0.629577 0.70379 0.343133 0.063 Uiso 1 1 calc R U . . .
C220 C 0.1366(6) 0.8463(5) 0.3487(3) 0.0457(15) Uani 1 1 d . . . . .
H220 H 0.19641 0.883204 0.319148 0.055 Uiso 1 1 calc R U . . .
C212 C 0.2323(6) 0.9675(6) 0.5383(2) 0.0485(16) Uani 1 1 d . . . . .
H212 H 0.193292 1.037521 0.523539 0.058 Uiso 1 1 calc R U . . .
C210 C 0.2917(8) 0.8297(8) 0.6199(3) 0.072(2) Uani 1 1 d . . . . .
H210 H 0.293612 0.807303 0.660078 0.086 Uiso 1 1 calc R U . . .
C214 C 0.3014(6) 1.1552(5) 0.4259(3) 0.0484(15) Uani 1 1 d . . . . .
H214 H 0.382824 1.129024 0.443902 0.058 Uiso 1 1 calc R U . . .
C209 C 0.3480(8) 0.7597(6) 0.5833(3) 0.072(2) Uani 1 1 d . . . . .
H209 H 0.386132 0.689625 0.598561 0.087 Uiso 1 1 calc R U . . .
C206 C 0.4769(6) 0.8001(5) 0.3787(3) 0.0462(15) Uani 1 1 d . . . . .
H206 H 0.430433 0.743665 0.402762 0.055 Uiso 1 1 calc R U . . .
C3S C 0.9795(8) 0.0159(5) 0.2177(3) 0.074(2) Uani 1 1 d . U . . .
H3S1 H 0.976493 0.073755 0.183985 0.11 Uiso 1 1 calc R U . . .
H3S2 H 0.917198 -0.037948 0.21477 0.11 Uiso 1 1 calc R U . . .
H3S3 H 1.073247 -0.018134 0.219788 0.11 Uiso 1 1 calc R U . . .
C223 C -0.0442(6) 0.7391(5) 0.4350(3) 0.0562(17) Uani 1 1 d . . . . .
H223 H -0.107209 0.704116 0.463877 0.067 Uiso 1 1 calc R U . . .
C215 C 0.2600(8) 1.2664(5) 0.4159(3) 0.0613(19) Uani 1 1 d . . . . .
H215 H 0.313796 1.315038 0.427398 0.074 Uiso 1 1 calc R U . . .
C222 C -0.0441(6) 0.7252(5) 0.3786(3) 0.0547(17) Uani 1 1 d . . . . .
H222 H -0.104262 0.678293 0.369601 0.066 Uiso 1 1 calc R U . . .
O1S O 0.3606(12) 0.5660(9) 0.4810(5) 0.255(5) Uani 1 1 d D U . . .
H1S H 0.390708 0.536274 0.453376 0.383 Uiso 1 1 calc R U . . .
C2S C 0.3383(7) 0.5558(6) 0.3374(3) 0.080(2) Uani 1 1 d D . . . .
H2S1 H 0.27286 0.607961 0.353303 0.12 Uiso 1 1 calc R U . . .
H2S2 H 0.288445 0.500191 0.32723 0.12 Uiso 1 1 calc R U . . .
H2S3 H 0.390066 0.592738 0.303069 0.12 Uiso 1 1 calc R U . . .
C1S C 0.2613(13) 0.4976(10) 0.5195(5) 0.170(5) Uani 1 1 d D U . . .
H1S1 H 0.309087 0.428893 0.535954 0.254 Uiso 1 1 calc R U . . .
H1S2 H 0.188313 0.484213 0.497544 0.254 Uiso 1 1 calc R U . . .
H1S3 H 0.221193 0.534751 0.550362 0.254 Uiso 1 1 calc R U . . .
H11 H 0.393(5) 0.531(4) 0.038(2) 0.032(14) Uiso 1 1 d . . . . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 N1 1.649(4) . ?
Re1 C2 2.089(6) . ?
Re1 C5 2.097(6) . ?
Re1 C3 2.113(5) . ?
Re1 C4 2.118(6) . ?
Re1 N6 2.533(4) . ?
P1 C107 1.796(5) . ?
P1 C113 1.797(5) . ?
P1 C119 1.803(5) . ?
P1 C101 1.802(5) . ?
P2 C219 1.791(5) . ?
P2 C213 1.791(5) . ?
P2 C201 1.799(5) . ?
P2 C207 1.803(6) . ?
N6 C6 1.330(6) . ?
N6 C10 1.345(6) . ?
O3S C3S 1.374(7) . ?
O3S H3S 0.82 . ?
N3 C3 1.139(6) . ?
O2S C2S 1.419(6) . ?
O2S H2S 0.82 . ?
C4 N4 1.150(6) . ?
C5 N5 1.141(6) . ?
C7 C6 1.381(7) . ?
C7 C8 1.389(6) . ?
C7 H7 0.93 . ?
C10 C9 1.367(6) . ?
C10 H10 0.93 . ?
C6 H6 0.93 . ?
C218 C217 1.385(8) . ?
C218 C213 1.383(7) . ?
C218 H218 0.93 . ?
C2 N2 1.156(7) . ?
C121 C122 1.373(7) . ?
C121 C120 1.386(7) . ?
C121 H121 0.93 . ?
C122 C123 1.380(7) . ?
C122 H122 0.93 . ?
C104 C103 1.361(8) . ?
C104 C105 1.376(8) . ?
C104 H104 0.93 . ?
C9 C8 1.390(6) . ?
C9 H9 0.93 . ?
C11 C11 1.332(10) 2_665 ?
C11 C8 1.471(7) . ?
C11 H11 0.89(5) . ?
C116 C115 1.368(8) . ?
C116 C117 1.376(8) . ?
C116 H116 0.93 . ?
C202 C201 1.382(7) . ?
C202 C203 1.390(7) . ?
C202 H202 0.93 . ?
C123 C124 1.377(7) . ?
C123 H123 0.93 . ?
C101 C106 1.383(7) . ?
C101 C102 1.389(7) . ?
C103 C102 1.379(7) . ?
C103 H103 0.93 . ?
C217 C216 1.363(9) . ?
C217 H217 0.93 . ?
C204 C203 1.364(8) . ?
C204 C205 1.384(8) . ?
C204 H204 0.93 . ?
C219 C224 1.379(7) . ?
C219 C220 1.395(7) . ?
C124 C119 1.384(7) . ?
C124 H124 0.93 . ?
C213 C214 1.400(7) . ?
C118 C113 1.385(7) . ?
C118 C117 1.380(7) . ?
C118 H118 0.93 . ?
C224 C223 1.388(8) . ?
C224 H224 0.93 . ?
C108 C107 1.381(6) . ?
C108 C109 1.387(7) . ?
C108 H108 0.93 . ?
C201 C206 1.389(7) . ?
C106 C105 1.381(7) . ?
C106 H106 0.93 . ?
C102 H102 0.93 . ?
C107 C112 1.394(6) . ?
C111 C110 1.367(7) . ?
C111 C112 1.380(7) . ?
C111 H111 0.93 . ?
C120 C119 1.391(6) . ?
C120 H120 0.93 . ?
C112 H112 0.93 . ?
C109 C110 1.383(7) . ?
C109 H109 0.93 . ?
C203 H203 0.93 . ?
C110 H110 0.93 . ?
C117 H117 0.93 . ?
C113 C114 1.395(7) . ?
C208 C207 1.376(8) . ?
C208 C209 1.397(9) . ?
C208 H208 0.93 . ?
C115 C114 1.375(7) . ?
C115 H115 0.93 . ?
C221 C222 1.363(8) . ?
C221 C220 1.377(8) . ?
C221 H221 0.93 . ?
C105 H105 0.93 . ?
C207 C212 1.392(8) . ?
C216 C215 1.369(9) . ?
C216 H216 0.93 . ?
C211 C210 1.359(10) . ?
C211 C212 1.382(8) . ?
C211 H211 0.93 . ?
C114 H114 0.93 . ?
C205 C206 1.385(8) . ?
C205 H205 0.93 . ?
C220 H220 0.93 . ?
C212 H212 0.93 . ?
C210 C209 1.375(10) . ?
C210 H210 0.93 . ?
C214 C215 1.383(8) . ?
C214 H214 0.93 . ?
C209 H209 0.93 . ?
C206 H206 0.93 . ?
C3S H3S1 0.96 . ?
C3S H3S2 0.96 . ?
C3S H3S3 0.96 . ?
C223 C222 1.367(9) . ?
C223 H223 0.93 . ?
C215 H215 0.93 . ?
C222 H222 0.93 . ?
O1S C1S 1.460(8) . ?
O1S H1S 0.82 . ?
C2S H2S1 0.96 . ?
C2S H2S2 0.96 . ?
C2S H2S3 0.96 . ?
C1S H1S1 0.96 . ?
C1S H1S2 0.96 . ?
C1S H1S3 0.96 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Re1 C2 98.2(2) . . ?
N1 Re1 C5 100.3(2) . . ?
C2 Re1 C5 87.7(2) . . ?
N1 Re1 C3 100.6(2) . . ?
C2 Re1 C3 89.4(2) . . ?
C5 Re1 C3 159.13(18) . . ?
N1 Re1 C4 98.9(2) . . ?
C2 Re1 C4 162.95(19) . . ?
C5 Re1 C4 89.2(2) . . ?
C3 Re1 C4 87.46(19) . . ?
N1 Re1 N6 178.4(2) . . ?
C2 Re1 N6 80.31(17) . . ?
C5 Re1 N6 79.24(16) . . ?
C3 Re1 N6 79.90(15) . . ?
C4 Re1 N6 82.64(15) . . ?
C107 P1 C113 108.7(2) . . ?
C107 P1 C119 106.9(2) . . ?
C113 P1 C119 111.8(2) . . ?
C107 P1 C101 111.4(2) . . ?
C113 P1 C101 109.5(2) . . ?
C119 P1 C101 108.6(2) . . ?
C219 P2 C213 112.3(2) . . ?
C219 P2 C201 106.7(2) . . ?
C213 P2 C201 109.6(2) . . ?
C219 P2 C207 107.7(2) . . ?
C213 P2 C207 107.6(3) . . ?
C201 P2 C207 113.1(2) . . ?
C6 N6 C10 116.2(4) . . ?
C6 N6 Re1 123.1(3) . . ?
C10 N6 Re1 120.4(3) . . ?
C3S O3S H3S 109.5 . . ?
C2S O2S H2S 109.5 . . ?
N4 C4 Re1 178.5(5) . . ?
N5 C5 Re1 177.8(5) . . ?
N3 C3 Re1 177.3(5) . . ?
C6 C7 C8 119.8(5) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
N6 C10 C9 123.7(4) . . ?
N6 C10 H10 118.1 . . ?
C9 C10 H10 118.1 . . ?
N6 C6 C7 123.7(5) . . ?
N6 C6 H6 118.1 . . ?
C7 C6 H6 118.1 . . ?
C217 C218 C213 119.3(6) . . ?
C217 C218 H218 120.4 . . ?
C213 C218 H218 120.4 . . ?
N2 C2 Re1 178.9(5) . . ?
C122 C121 C120 120.3(5) . . ?
C122 C121 H121 119.8 . . ?
C120 C121 H121 119.8 . . ?
C121 C122 C123 119.9(5) . . ?
C121 C122 H122 120 . . ?
C123 C122 H122 120 . . ?
C103 C104 C105 119.8(5) . . ?
C103 C104 H104 120.1 . . ?
C105 C104 H104 120.1 . . ?
C10 C9 C8 120.0(4) . . ?
C10 C9 H9 120 . . ?
C8 C9 H9 120 . . ?
C11 C11 C8 124.6(6) 2_665 . ?
C11 C11 H11 121(3) 2_665 . ?
C8 C11 H11 115(3) . . ?
C115 C116 C117 119.8(5) . . ?
C115 C116 H116 120.1 . . ?
C117 C116 H116 120.1 . . ?
C201 C202 C203 120.0(5) . . ?
C201 C202 H202 120 . . ?
C203 C202 H202 120 . . ?
C122 C123 C124 120.6(5) . . ?
C122 C123 H123 119.7 . . ?
C124 C123 H123 119.7 . . ?
C106 C101 C102 119.1(5) . . ?
C106 C101 P1 118.9(4) . . ?
C102 C101 P1 122.0(4) . . ?
C104 C103 C102 120.9(5) . . ?
C104 C103 H103 119.5 . . ?
C102 C103 H103 119.5 . . ?
C216 C217 C218 121.3(6) . . ?
C216 C217 H217 119.4 . . ?
C218 C217 H217 119.4 . . ?
C203 C204 C205 121.0(6) . . ?
C203 C204 H204 119.5 . . ?
C205 C204 H204 119.5 . . ?
C7 C8 C9 116.3(4) . . ?
C7 C8 C11 120.1(4) . . ?
C9 C8 C11 123.5(4) . . ?
C224 C219 C220 119.5(5) . . ?
C224 C219 P2 121.2(4) . . ?
C220 C219 P2 119.2(4) . . ?
C123 C124 C119 119.6(5) . . ?
C123 C124 H124 120.2 . . ?
C119 C124 H124 120.2 . . ?
C218 C213 C214 119.5(5) . . ?
C218 C213 P2 120.9(4) . . ?
C214 C213 P2 119.5(4) . . ?
C113 C118 C117 120.2(5) . . ?
C113 C118 H118 119.9 . . ?
C117 C118 H118 119.9 . . ?
C219 C224 C223 119.5(5) . . ?
C219 C224 H224 120.3 . . ?
C223 C224 H224 120.3 . . ?
C107 C108 C109 119.7(5) . . ?
C107 C108 H108 120.1 . . ?
C109 C108 H108 120.1 . . ?
C202 C201 C206 120.2(5) . . ?
C202 C201 P2 121.1(4) . . ?
C206 C201 P2 118.6(4) . . ?
C105 C106 C101 120.3(5) . . ?
C105 C106 H106 119.8 . . ?
C101 C106 H106 119.8 . . ?
C103 C102 C101 119.7(5) . . ?
C103 C102 H102 120.1 . . ?
C101 C102 H102 120.1 . . ?
C108 C107 C112 119.8(4) . . ?
C108 C107 P1 120.2(4) . . ?
C112 C107 P1 119.1(4) . . ?
C110 C111 C112 119.7(5) . . ?
C110 C111 H111 120.2 . . ?
C112 C111 H111 120.2 . . ?
C121 C120 C119 119.4(5) . . ?
C121 C120 H120 120.3 . . ?
C119 C120 H120 120.3 . . ?
C111 C112 C107 120.1(5) . . ?
C111 C112 H112 119.9 . . ?
C107 C112 H112 119.9 . . ?
C110 C109 C108 119.6(5) . . ?
C110 C109 H109 120.2 . . ?
C108 C109 H109 120.2 . . ?
C124 C119 C120 120.1(4) . . ?
C124 C119 P1 119.8(4) . . ?
C120 C119 P1 120.1(4) . . ?
C204 C203 C202 119.6(6) . . ?
C204 C203 H203 120.2 . . ?
C202 C203 H203 120.2 . . ?
C111 C110 C109 121.0(5) . . ?
C111 C110 H110 119.5 . . ?
C109 C110 H110 119.5 . . ?
C116 C117 C118 119.9(5) . . ?
C116 C117 H117 120 . . ?
C118 C117 H117 120 . . ?
C118 C113 C114 119.7(5) . . ?
C118 C113 P1 122.4(4) . . ?
C114 C113 P1 117.9(4) . . ?
C207 C208 C209 120.1(7) . . ?
C207 C208 H208 120 . . ?
C209 C208 H208 120 . . ?
C116 C115 C114 121.5(5) . . ?
C116 C115 H115 119.2 . . ?
C114 C115 H115 119.2 . . ?
C222 C221 C220 120.2(6) . . ?
C222 C221 H221 119.9 . . ?
C220 C221 H221 119.9 . . ?
C104 C105 C106 120.0(5) . . ?
C104 C105 H105 120 . . ?
C106 C105 H105 120 . . ?
C208 C207 C212 119.7(6) . . ?
C208 C207 P2 120.1(5) . . ?
C212 C207 P2 119.8(4) . . ?
C217 C216 C215 119.8(6) . . ?
C217 C216 H216 120.1 . . ?
C215 C216 H216 120.1 . . ?
C210 C211 C212 120.7(7) . . ?
C210 C211 H211 119.7 . . ?
C212 C211 H211 119.7 . . ?
C115 C114 C113 118.8(5) . . ?
C115 C114 H114 120.6 . . ?
C113 C114 H114 120.6 . . ?
C204 C205 C206 119.7(6) . . ?
C204 C205 H205 120.1 . . ?
C206 C205 H205 120.1 . . ?
C221 C220 C219 119.9(6) . . ?
C221 C220 H220 120.1 . . ?
C219 C220 H220 120.1 . . ?
C211 C212 C207 119.5(6) . . ?
C211 C212 H212 120.2 . . ?
C207 C212 H212 120.2 . . ?
C211 C210 C209 120.6(7) . . ?
C211 C210 H210 119.7 . . ?
C209 C210 H210 119.7 . . ?
C215 C214 C213 119.4(6) . . ?
C215 C214 H214 120.3 . . ?
C213 C214 H214 120.3 . . ?
C210 C209 C208 119.4(7) . . ?
C210 C209 H209 120.3 . . ?
C208 C209 H209 120.3 . . ?
C205 C206 C201 119.4(6) . . ?
C205 C206 H206 120.3 . . ?
C201 C206 H206 120.3 . . ?
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 . . ?
C222 C223 C224 120.3(6) . . ?
C222 C223 H223 119.8 . . ?
C224 C223 H223 119.8 . . ?
C216 C215 C214 120.7(6) . . ?
C216 C215 H215 119.7 . . ?
C214 C215 H215 119.7 . . ?
C221 C222 C223 120.5(6) . . ?
C221 C222 H222 119.7 . . ?
C223 C222 H222 119.7 . . ?
C1S O1S H1S 109.5 . . ?
O2S C2S H2S1 109.5 . . ?
O2S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
O2S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
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 . . ?



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

data_Re2-bpee_160K
_database_code_depnum_ccdc_archive 'CCDC 2329298'
loop_
_audit_author_name
_audit_author_address
'Michal Liberka'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2024-01-29 deposited with the CCDC.	2024-10-01 downloaded from the CCDC.
;

_audit_creation_date             2022-09-20T18:50:31-00:00
_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 H10 N12 Re2, 4(C24 H20 P), 6(C H4 O)'
_chemical_formula_sum            'C122 H114 N12 O6 P4 Re2'
_chemical_formula_weight         2340.55

#----------------------------------------------------------------------------#
#                   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                   9.6037(12)
_cell_length_b                   12.4099(16)
_cell_length_c                   23.422(3)
_cell_angle_alpha                78.761(4)
_cell_angle_beta                 84.006(4)
_cell_angle_gamma                84.244(4)
_cell_volume                     2713.8(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    44388
_cell_measurement_theta_min      2.388
_cell_measurement_theta_max      25.162
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1188

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

_exptl_absorpt_coefficient_mu    2.349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6062
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'

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

_diffrn_ambient_temperature      160(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_av_unetI/netI     0.0661
_diffrn_reflns_number            44388
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.388
_diffrn_reflns_theta_max         25.162
_diffrn_reflns_theta_full        25.162
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_reflns_Friedel_coverage         0
_reflns_number_total             9706
_reflns_number_gt                8145
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_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)+(0.0236P)²+4.8735P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9706
_refine_ls_number_parameters     662
_refine_ls_number_restraints     20
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.0801
_refine_ls_wR_factor_gt          0.0757
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.867
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.109

#----------------------------------------------------------------------------#
#                   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 0.95433(2) 0.53654(2) 0.21921(2) 0.02227(7) Uani 1 1 d . . . . .
P1 P 0.44688(13) 1.11912(10) 0.10961(5) 0.0204(3) Uani 1 1 d . . . . .
P2 P 0.27032(13) 0.93893(10) 0.42339(5) 0.0249(3) Uani 1 1 d . . . . .
N6 N 0.7702(4) 0.5134(3) 0.15431(16) 0.0212(9) Uani 1 1 d . . . . .
O3S O 0.9358(5) 0.0565(3) 0.26800(17) 0.0634(13) Uani 1 1 d . . . . .
H3S H 0.953221 0.121237 0.262455 0.095 Uiso 1 1 calc R U . . .
N3 N 0.8307(5) 0.7909(3) 0.17911(18) 0.0327(10) Uani 1 1 d . . . . .
O2S O 0.4369(4) 0.5030(4) 0.38055(19) 0.0654(13) Uani 1 1 d D . . . .
H2S H 0.515897 0.492205 0.364649 0.098 Uiso 1 1 calc R U . . .
C4 C 1.0829(5) 0.5570(4) 0.1396(2) 0.0230(11) Uani 1 1 d . . . . .
C5 C 0.9792(5) 0.3649(4) 0.2233(2) 0.0270(11) Uani 1 1 d . . . . .
C3 C 0.8757(5) 0.7019(4) 0.1944(2) 0.0256(11) Uani 1 1 d . . . . .
N4 N 1.1499(4) 0.5699(3) 0.0955(2) 0.0348(11) Uani 1 1 d . . . . .
N5 N 0.9875(5) 0.2717(4) 0.2244(2) 0.0445(12) Uani 1 1 d . . . . .
C7 C 0.5427(5) 0.5596(4) 0.1182(2) 0.0261(11) Uani 1 1 d . . . . .
H7 H 0.45219 0.592863 0.12321 0.031 Uiso 1 1 calc R U . . .
C10 C 0.8030(5) 0.4567(4) 0.11085(19) 0.0196(10) Uani 1 1 d . . . . .
H10 H 0.890945 0.417894 0.109063 0.024 Uiso 1 1 calc R U . . .
C6 C 0.6394(5) 0.5630(4) 0.1572(2) 0.0248(11) Uani 1 1 d . . . . .
H6 H 0.612581 0.601768 0.187333 0.03 Uiso 1 1 calc R U . . .
C218 C 0.0997(5) 1.1234(4) 0.3800(2) 0.0341(13) Uani 1 1 d . . . . .
H218 H 0.045706 1.075507 0.367666 0.041 Uiso 1 1 calc R U . . .
C2 C 0.7826(6) 0.5104(4) 0.2819(2) 0.0338(13) Uani 1 1 d . . . . .
N2 N 0.6878(6) 0.4958(4) 0.3161(2) 0.0515(14) Uani 1 1 d . . . . .
C121 C 0.5891(5) 1.2830(4) 0.2231(2) 0.0298(12) Uani 1 1 d . . . . .
H121 H 0.673599 1.30753 0.229465 0.036 Uiso 1 1 calc R U . . .
C122 C 0.4691(5) 1.3023(4) 0.2586(2) 0.0318(12) Uani 1 1 d . . . . .
H122 H 0.472669 1.341176 0.288519 0.038 Uiso 1 1 calc R U . . .
C104 C 0.2864(5) 0.7799(4) 0.1843(2) 0.0345(13) Uani 1 1 d . . . . .
H104 H 0.254974 0.71082 0.199674 0.041 Uiso 1 1 calc R U . . .
C9 C 0.7156(5) 0.4521(4) 0.0689(2) 0.0224(11) Uani 1 1 d . . . . .
H9 H 0.745614 0.413086 0.039177 0.027 Uiso 1 1 calc R U . . .
C11 C 0.4825(5) 0.5100(4) 0.0267(2) 0.0224(10) Uani 1 1 d . . . . .
C116 C 0.1535(5) 1.3042(4) -0.0238(2) 0.0357(13) Uani 1 1 d . . . . .
H116 H 0.090605 1.338973 -0.050501 0.043 Uiso 1 1 calc R U . . .
C202 C 0.4950(5) 0.9906(4) 0.3411(2) 0.0282(12) Uani 1 1 d . . . . .
H202 H 0.461045 1.06393 0.33928 0.034 Uiso 1 1 calc R U . . .
C123 C 0.3436(5) 1.2645(4) 0.2503(2) 0.0337(13) Uani 1 1 d . . . . .
H123 H 0.263175 1.278471 0.274371 0.04 Uiso 1 1 calc R U . . .
C101 C 0.3815(5) 0.9864(4) 0.13778(19) 0.0222(10) Uani 1 1 d . . . . .
C103 C 0.2347(6) 0.8419(4) 0.1350(2) 0.0378(13) Uani 1 1 d . . . . .
H103 H 0.166814 0.81501 0.117132 0.045 Uiso 1 1 calc R U . . .
C217 C 0.0600(6) 1.2366(4) 0.3710(2) 0.0400(14) Uani 1 1 d . . . . .
H217 H -0.02186 1.263711 0.353234 0.048 Uiso 1 1 calc R U . . .
C204 C 0.6621(5) 0.8557(5) 0.3076(2) 0.0391(14) Uani 1 1 d . . . . .
H204 H 0.741235 0.838188 0.28363 0.047 Uiso 1 1 calc R U . . .
C8 C 0.5812(4) 0.5063(3) 0.07110(19) 0.0184(10) Uani 1 1 d . . . . .
C219 C 0.1397(5) 0.8587(4) 0.4067(2) 0.0226(11) Uani 1 1 d . . . . .
C124 C 0.3375(5) 1.2063(4) 0.2065(2) 0.0279(11) Uani 1 1 d . . . . .
H124 H 0.253851 1.178847 0.201629 0.033 Uiso 1 1 calc R U . . .
C213 C 0.2202(5) 1.0837(4) 0.4074(2) 0.0281(12) Uani 1 1 d . . . . .
C118 C 0.2396(5) 1.2826(4) 0.0700(2) 0.0293(12) Uani 1 1 d . . . . .
H118 H 0.236513 1.304072 0.106001 0.035 Uiso 1 1 calc R U . . .
C224 C 0.0498(5) 0.8041(4) 0.4503(2) 0.0335(12) Uani 1 1 d . . . . .
H224 H 0.051198 0.8131 0.488684 0.04 Uiso 1 1 calc R U . . .
C108 C 0.7172(5) 1.0203(4) 0.0969(2) 0.0258(11) Uani 1 1 d . . . . .
H108 H 0.687385 0.963341 0.126259 0.031 Uiso 1 1 calc R U . . .
N1 N 1.0727(5) 0.5502(4) 0.26333(19) 0.0422(12) Uani 1 1 d . . . . .
C201 C 0.4274(5) 0.9081(4) 0.3792(2) 0.0261(11) Uani 1 1 d . . . . .
C106 C 0.4328(5) 0.9237(4) 0.1882(2) 0.0317(12) Uani 1 1 d . . . . .
H106 H 0.498954 0.951077 0.206733 0.038 Uiso 1 1 calc R U . . .
C102 C 0.2825(5) 0.9447(4) 0.1111(2) 0.0315(12) Uani 1 1 d . . . . .
H102 H 0.247685 0.985483 0.077177 0.038 Uiso 1 1 calc R U . . .
C107 C 0.6208(5) 1.1058(4) 0.07453(19) 0.0202(10) Uani 1 1 d . . . . .
C111 C 0.8077(5) 1.1902(4) 0.0097(2) 0.0304(12) Uani 1 1 d . . . . .
H111 H 0.838385 1.246568 -0.019824 0.036 Uiso 1 1 calc R U . . .
C120 C 0.5831(5) 1.2270(4) 0.1779(2) 0.0235(11) Uani 1 1 d . . . . .
H120 H 0.663251 1.21502 0.153265 0.028 Uiso 1 1 calc R U . . .
C112 C 0.6674(5) 1.1912(4) 0.0309(2) 0.0252(11) Uani 1 1 d . . . . .
H112 H 0.604125 1.248978 0.015921 0.03 Uiso 1 1 calc R U . . .
C109 C 0.8569(5) 1.0201(4) 0.0755(2) 0.0302(12) Uani 1 1 d . . . . .
H109 H 0.920782 0.962472 0.090014 0.036 Uiso 1 1 calc R U . . .
C119 C 0.4576(5) 1.1887(4) 0.16934(19) 0.0218(10) Uani 1 1 d . . . . .
C203 C 0.6129(5) 0.9640(5) 0.3058(2) 0.0331(13) Uani 1 1 d . . . . .
H203 H 0.658973 1.019543 0.280742 0.04 Uiso 1 1 calc R U . . .
C110 C 0.9013(5) 1.1056(4) 0.0326(2) 0.0331(13) Uani 1 1 d . . . . .
H110 H 0.995768 1.106058 0.019013 0.04 Uiso 1 1 calc R U . . .
C117 C 0.1506(5) 1.3361(4) 0.0292(2) 0.0367(13) Uani 1 1 d . . . . .
H117 H 0.087996 1.394308 0.037687 0.044 Uiso 1 1 calc R U . . .
C113 C 0.3334(5) 1.1972(4) 0.0573(2) 0.0231(11) Uani 1 1 d . . . . .
C208 C 0.3457(6) 0.7969(5) 0.5245(3) 0.0461(15) Uani 1 1 d . . . . .
H208 H 0.384526 0.748444 0.500274 0.055 Uiso 1 1 calc R U . . .
C115 C 0.2493(6) 1.2209(4) -0.0375(2) 0.0382(14) Uani 1 1 d . . . . .
H115 H 0.253167 1.201363 -0.074014 0.046 Uiso 1 1 calc R U . . .
C221 C 0.0439(6) 0.7765(5) 0.3363(3) 0.0437(15) Uani 1 1 d . . . . .
H221 H 0.04104 0.767801 0.29794 0.052 Uiso 1 1 calc R U . . .
C105 C 0.3863(6) 0.8211(4) 0.2110(2) 0.0375(13) Uani 1 1 d . . . . .
H105 H 0.422148 0.779338 0.244559 0.045 Uiso 1 1 calc R U . . .
C207 C 0.2895(5) 0.9017(4) 0.5004(2) 0.0293(12) Uani 1 1 d . . . . .
C216 C 0.1396(7) 1.3075(5) 0.3879(3) 0.0473(16) Uani 1 1 d . . . . .
H216 H 0.111582 1.382512 0.381753 0.057 Uiso 1 1 calc R U . . .
C211 C 0.2329(6) 0.9402(6) 0.5973(3) 0.0488(16) Uani 1 1 d . . . . .
H211 H 0.195782 0.988699 0.62176 0.059 Uiso 1 1 calc R U . . .
C114 C 0.3393(6) 1.1665(4) 0.0028(2) 0.0324(12) Uani 1 1 d . . . . .
H114 H 0.403558 1.109848 -0.006309 0.039 Uiso 1 1 calc R U . . .
C205 C 0.5946(6) 0.7728(5) 0.3449(3) 0.0414(14) Uani 1 1 d . . . . .
H205 H 0.628268 0.699485 0.346175 0.05 Uiso 1 1 calc R U . . .
C220 C 0.1362(5) 0.8445(4) 0.3494(2) 0.0360(13) Uani 1 1 d . . . . .
H220 H 0.196326 0.880953 0.319878 0.043 Uiso 1 1 calc R U . . .
C212 C 0.2319(5) 0.9719(5) 0.5377(2) 0.0362(13) Uani 1 1 d . . . . .
H212 H 0.191918 1.041469 0.522197 0.043 Uiso 1 1 calc R U . . .
C210 C 0.2886(6) 0.8374(6) 0.6204(3) 0.0546(18) Uani 1 1 d . . . . .
H210 H 0.289311 0.816274 0.660745 0.066 Uiso 1 1 calc R U . . .
C214 C 0.3029(6) 1.1571(4) 0.4239(2) 0.0374(13) Uani 1 1 d . . . . .
H214 H 0.385492 1.131018 0.441351 0.045 Uiso 1 1 calc R U . . .
C209 C 0.3436(7) 0.7647(5) 0.5850(3) 0.0539(18) Uani 1 1 d . . . . .
H209 H 0.379304 0.694274 0.601338 0.065 Uiso 1 1 calc R U . . .
C206 C 0.4775(5) 0.7988(4) 0.3802(2) 0.0357(13) Uani 1 1 d . . . . .
H206 H 0.431446 0.74282 0.404901 0.043 Uiso 1 1 calc R U . . .
C3S C 0.9834(7) 0.0126(5) 0.2193(3) 0.0612(19) Uani 1 1 d . U . . .
H3S1 H 0.98081 0.069805 0.185151 0.092 Uiso 1 1 calc R U . . .
H3S2 H 0.924411 -0.043358 0.215708 0.092 Uiso 1 1 calc R U . . .
H3S3 H 1.078116 -0.01915 0.222865 0.092 Uiso 1 1 calc R U . . .
C223 C -0.0427(6) 0.7360(5) 0.4365(3) 0.0472(15) Uani 1 1 d . . . . .
H223 H -0.104006 0.699909 0.465758 0.057 Uiso 1 1 calc R U . . .
C215 C 0.2610(7) 1.2691(5) 0.4141(3) 0.0488(16) Uani 1 1 d . . . . .
H215 H 0.315253 1.318138 0.42524 0.059 Uiso 1 1 calc R U . . .
C222 C -0.0439(6) 0.7216(5) 0.3801(3) 0.0450(15) Uani 1 1 d . . . . .
H222 H -0.104546 0.674396 0.371315 0.054 Uiso 1 1 calc R U . . .
O1S O 0.3599(8) 0.5767(5) 0.4785(3) 0.152(3) Uani 1 1 d D U . . .
H1S H 0.3897 0.546547 0.450968 0.228 Uiso 1 1 calc R U . . .
C2S C 0.3437(6) 0.5544(5) 0.3373(3) 0.0609(19) Uani 1 1 d D . . . .
H2S1 H 0.277789 0.606796 0.353052 0.091 Uiso 1 1 calc R U . . .
H2S2 H 0.293828 0.49925 0.326413 0.091 Uiso 1 1 calc R U . . .
H2S3 H 0.397002 0.591514 0.303518 0.091 Uiso 1 1 calc R U . . .
C1S C 0.2654(10) 0.5060(7) 0.5188(4) 0.119(3) Uani 1 1 d D U . . .
H1S1 H 0.316679 0.438025 0.534481 0.179 Uiso 1 1 calc R U . . .
H1S2 H 0.190345 0.490757 0.498304 0.179 Uiso 1 1 calc R U . . .
H1S3 H 0.227217 0.54273 0.550159 0.179 Uiso 1 1 calc R U . . .
H11 H 0.395(4) 0.525(3) 0.0395(18) 0.014(12) Uiso 1 1 d . . . . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 N1 1.656(4) . ?
Re1 C2 2.097(6) . ?
Re1 C5 2.104(5) . ?
Re1 C3 2.106(5) . ?
Re1 C4 2.113(5) . ?
Re1 N6 2.521(4) . ?
P1 C107 1.790(5) . ?
P1 C113 1.798(5) . ?
P1 C119 1.798(4) . ?
P1 C101 1.800(5) . ?
P2 C213 1.790(5) . ?
P2 C201 1.790(5) . ?
P2 C219 1.795(5) . ?
P2 C207 1.796(5) . ?
N6 C10 1.341(5) . ?
N6 C6 1.343(6) . ?
O3S C3S 1.376(6) . ?
N3 C3 1.148(6) . ?
O2S C2S 1.434(6) . ?
C4 N4 1.151(6) . ?
C5 N5 1.146(6) . ?
C7 C6 1.379(6) . ?
C7 C8 1.393(6) . ?
C10 C9 1.370(6) . ?
C218 C213 1.383(7) . ?
C218 C217 1.399(7) . ?
C2 N2 1.152(6) . ?
C121 C122 1.378(7) . ?
C121 C120 1.384(6) . ?
C122 C123 1.382(7) . ?
C104 C103 1.367(7) . ?
C104 C105 1.387(7) . ?
C9 C8 1.395(6) . ?
C11 C11 1.326(9) 2_665 ?
C11 C8 1.469(6) . ?
C116 C117 1.371(7) . ?
C116 C115 1.376(7) . ?
C202 C203 1.382(7) . ?
C202 C201 1.386(6) . ?
C123 C124 1.373(6) . ?
C101 C102 1.382(6) . ?
C101 C106 1.389(6) . ?
C103 C102 1.392(7) . ?
C217 C216 1.360(8) . ?
C204 C203 1.373(7) . ?
C204 C205 1.382(7) . ?
C219 C224 1.381(7) . ?
C219 C220 1.392(6) . ?
C124 C119 1.396(6) . ?
C213 C214 1.398(7) . ?
C118 C117 1.376(7) . ?
C118 C113 1.378(6) . ?
C224 C223 1.387(7) . ?
C108 C109 1.382(6) . ?
C108 C107 1.394(6) . ?
C201 C206 1.390(7) . ?
C106 C105 1.381(7) . ?
C107 C112 1.395(6) . ?
C111 C110 1.375(7) . ?
C111 C112 1.386(6) . ?
C120 C119 1.386(6) . ?
C109 C110 1.380(7) . ?
C113 C114 1.396(6) . ?
C208 C207 1.393(7) . ?
C208 C209 1.395(8) . ?
C115 C114 1.378(7) . ?
C221 C222 1.374(8) . ?
C221 C220 1.378(7) . ?
C207 C212 1.389(7) . ?
C216 C215 1.373(8) . ?
C211 C210 1.364(8) . ?
C211 C212 1.375(7) . ?
C205 C206 1.374(7) . ?
C210 C209 1.373(9) . ?
C214 C215 1.389(7) . ?
C223 C222 1.370(8) . ?
O1S C1S 1.465(7) . ?

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 98.3(2) . . ?
N1 Re1 C5 100.21(19) . . ?
C2 Re1 C5 87.58(19) . . ?
N1 Re1 C3 100.71(19) . . ?
C2 Re1 C3 89.74(19) . . ?
C5 Re1 C3 159.08(17) . . ?
N1 Re1 C4 98.7(2) . . ?
C2 Re1 C4 163.04(18) . . ?
C5 Re1 C4 89.19(18) . . ?
C3 Re1 C4 87.36(18) . . ?
N1 Re1 N6 178.51(18) . . ?
C2 Re1 N6 80.32(16) . . ?
C5 Re1 N6 79.30(15) . . ?
C3 Re1 N6 79.79(15) . . ?
C4 Re1 N6 82.72(15) . . ?
C107 P1 C113 108.7(2) . . ?
C107 P1 C119 106.7(2) . . ?
C113 P1 C119 111.6(2) . . ?
C107 P1 C101 111.3(2) . . ?
C113 P1 C101 109.5(2) . . ?
C119 P1 C101 109.1(2) . . ?
C213 P2 C201 109.6(2) . . ?
C213 P2 C219 112.2(2) . . ?
C201 P2 C219 106.4(2) . . ?
C213 P2 C207 107.6(2) . . ?
C201 P2 C207 113.2(2) . . ?
C219 P2 C207 108.0(2) . . ?
C10 N6 C6 115.9(4) . . ?
C10 N6 Re1 120.4(3) . . ?
C6 N6 Re1 123.5(3) . . ?
N4 C4 Re1 178.1(4) . . ?
N5 C5 Re1 177.1(4) . . ?
N3 C3 Re1 177.4(4) . . ?
C6 C7 C8 119.7(4) . . ?
N6 C10 C9 124.3(4) . . ?
N6 C6 C7 123.8(4) . . ?
C213 C218 C217 119.1(5) . . ?
N2 C2 Re1 179.6(5) . . ?
C122 C121 C120 119.5(4) . . ?
C121 C122 C123 120.8(4) . . ?
C103 C104 C105 119.3(5) . . ?
C10 C9 C8 119.7(4) . . ?
C11 C11 C8 125.2(6) 2_665 . ?
C117 C116 C115 120.2(5) . . ?
C203 C202 C201 120.1(5) . . ?
C124 C123 C122 120.0(5) . . ?
C102 C101 C106 118.9(4) . . ?
C102 C101 P1 122.5(4) . . ?
C106 C101 P1 118.6(3) . . ?
C104 C103 C102 120.7(5) . . ?
C216 C217 C218 120.8(5) . . ?
C203 C204 C205 120.2(5) . . ?
C7 C8 C9 116.5(4) . . ?
C7 C8 C11 120.0(4) . . ?
C9 C8 C11 123.5(4) . . ?
C224 C219 C220 119.4(4) . . ?
C224 C219 P2 121.3(4) . . ?
C220 C219 P2 119.2(4) . . ?
C123 C124 C119 119.7(4) . . ?
C218 C213 C214 119.9(5) . . ?
C218 C213 P2 120.8(4) . . ?
C214 C213 P2 119.3(4) . . ?
C117 C118 C113 119.9(5) . . ?
C219 C224 C223 119.9(5) . . ?
C109 C108 C107 120.1(4) . . ?
C202 C201 C206 119.1(5) . . ?
C202 C201 P2 121.4(4) . . ?
C206 C201 P2 119.4(4) . . ?
C105 C106 C101 120.5(5) . . ?
C101 C102 C103 120.2(5) . . ?
C108 C107 C112 119.2(4) . . ?
C108 C107 P1 120.4(3) . . ?
C112 C107 P1 119.5(3) . . ?
C110 C111 C112 119.7(4) . . ?
C121 C120 C119 120.0(4) . . ?
C111 C112 C107 120.2(4) . . ?
C110 C109 C108 119.9(5) . . ?
C120 C119 C124 119.9(4) . . ?
C120 C119 P1 120.5(3) . . ?
C124 C119 P1 119.6(3) . . ?
C204 C203 C202 120.2(5) . . ?
C111 C110 C109 120.9(5) . . ?
C116 C117 C118 120.4(5) . . ?
C118 C113 C114 119.8(4) . . ?
C118 C113 P1 122.4(4) . . ?
C114 C113 P1 117.8(4) . . ?
C207 C208 C209 119.8(6) . . ?
C116 C115 C114 120.1(5) . . ?
C222 C221 C220 119.9(5) . . ?
C106 C105 C104 120.3(5) . . ?
C212 C207 C208 118.7(5) . . ?
C212 C207 P2 120.2(4) . . ?
C208 C207 P2 120.6(4) . . ?
C217 C216 C215 120.4(5) . . ?
C210 C211 C212 119.7(6) . . ?
C115 C114 C113 119.5(5) . . ?
C206 C205 C204 119.8(5) . . ?
C221 C220 C219 120.2(5) . . ?
C211 C212 C207 121.1(6) . . ?
C211 C210 C209 120.9(6) . . ?
C215 C214 C213 119.6(5) . . ?
C210 C209 C208 119.8(6) . . ?
C205 C206 C201 120.5(5) . . ?
C222 C223 C224 120.2(5) . . ?
C216 C215 C214 120.2(6) . . ?
C223 C222 C221 120.4(5) . . ?



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

data_Re2-bpee_280K
_database_code_depnum_ccdc_archive 'CCDC 2329304'
loop_
_audit_author_name
_audit_author_address
'Michal Liberka'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2024-09-13 deposited with the CCDC.	2024-10-01 downloaded from the CCDC.
;

_audit_creation_date             2022-09-20T19:19:02-00:00
_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 H10 N12 Re2, 4(C24 H20 P), 6(C H4 O)'
_chemical_formula_sum            'C122 H114 N12 O6 P4 Re2'
_chemical_formula_weight         2340.55

#----------------------------------------------------------------------------#
#                   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                   9.6925(3)
_cell_length_b                   12.5233(4)
_cell_length_c                   23.4573(7)
_cell_angle_alpha                78.4650(10)
_cell_angle_beta                 83.7870(10)
_cell_angle_gamma                84.2340(10)
_cell_volume                     2764.31(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    280(2)
_cell_measurement_reflns_used    44949
_cell_measurement_theta_min      2.566
_cell_measurement_theta_max      25.059
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1188

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

_exptl_absorpt_coefficient_mu    2.306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6142
_exptl_absorpt_correction_T_max  0.7452
_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  0.054
_diffrn_reflns_av_unetI/netI     0.048
_diffrn_reflns_number            44949
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.566
_diffrn_reflns_theta_max         25.059
_diffrn_reflns_theta_full        25.059
_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             9788
_reflns_number_gt                8332
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_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)+(0.0400P)²+3.4241P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9788
_refine_ls_number_parameters     662
_refine_ls_number_restraints     20
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_ref         0.0884
_refine_ls_wR_factor_gt          0.0836
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.01
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.142
_refine_diff_density_min         -0.945
_refine_diff_density_rms         0.081

# start Validation Reply Form 
_vrf_PLAT260_Re2-bpee_280K       
;
RESPONSE: Large values of U(eq) of oxygen atom of methanol molecules
can be caused by strong disorder of crystallization solvents in the 
the crystal structure of this compound at this temperature.
;
# 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 0.94554(2) 0.54019(2) 0.22025(2) 0.03952(7) Uani 1 1 d . . . . .
P1 P 0.44236(12) 1.11941(9) 0.11019(5) 0.0363(3) Uani 1 1 d . . . . .
P2 P 0.27185(13) 0.93657(11) 0.42389(6) 0.0452(3) Uani 1 1 d . . . . .
N6 N 0.7650(4) 0.5176(3) 0.15349(15) 0.0348(8) Uani 1 1 d . . . . .
O3S O 0.9454(8) 0.0620(4) 0.2652(3) 0.141(2) Uani 1 1 d . . . . .
H3S H 0.962802 0.12623 0.259862 0.211 Uiso 1 1 calc R U . . .
N3 N 0.8289(5) 0.7931(4) 0.1792(2) 0.0648(13) Uani 1 1 d . . . . .
O2S O 0.4242(6) 0.5124(6) 0.3788(3) 0.139(2) Uani 1 1 d D . . . .
H2S H 0.501788 0.502549 0.362058 0.208 Uiso 1 1 calc R U . . .
C4 C 1.0780(5) 0.5587(4) 0.1415(2) 0.0418(11) Uani 1 1 d . . . . .
C5 C 0.9690(5) 0.3707(4) 0.2252(2) 0.0526(13) Uani 1 1 d . . . . .
C3 C 0.8707(5) 0.7052(4) 0.1946(2) 0.0442(11) Uani 1 1 d . . . . .
N4 N 1.1465(5) 0.5705(4) 0.0982(2) 0.0628(12) Uani 1 1 d . . . . .
N5 N 0.9781(6) 0.2790(4) 0.2276(3) 0.0834(17) Uani 1 1 d . . . . .
C7 C 0.5417(5) 0.5620(4) 0.1171(2) 0.0430(11) Uani 1 1 d . . . . .
H7 H 0.452035 0.595133 0.121811 0.052 Uiso 1 1 calc R U . . .
C10 C 0.7985(4) 0.4614(3) 0.11066(19) 0.0365(10) Uani 1 1 d . . . . .
H10 H 0.886129 0.423711 0.109003 0.044 Uiso 1 1 calc R U . . .
C6 C 0.6360(5) 0.5669(4) 0.1562(2) 0.0413(11) Uani 1 1 d . . . . .
H6 H 0.608901 0.606299 0.185735 0.05 Uiso 1 1 calc R U . . .
C218 C 0.1051(6) 1.1225(5) 0.3819(2) 0.0608(15) Uani 1 1 d . . . . .
H218 H 0.052854 1.076459 0.368004 0.073 Uiso 1 1 calc R U . . .
C2 C 0.7710(7) 0.5158(4) 0.2814(2) 0.0574(14) Uani 1 1 d . . . . .
N2 N 0.6752(7) 0.5029(4) 0.3145(2) 0.0860(17) Uani 1 1 d . . . . .
C121 C 0.5792(6) 1.2866(4) 0.2218(2) 0.0533(13) Uani 1 1 d . . . . .
H121 H 0.66228 1.312633 0.227501 0.064 Uiso 1 1 calc R U . . .
C122 C 0.4616(6) 1.3047(4) 0.2574(2) 0.0579(14) Uani 1 1 d . . . . .
H122 H 0.464478 1.344397 0.286701 0.07 Uiso 1 1 calc R U . . .
C104 C 0.2866(6) 0.7821(4) 0.1842(2) 0.0600(15) Uani 1 1 d . . . . .
H104 H 0.256661 0.712941 0.199291 0.072 Uiso 1 1 calc R U . . .
C9 C 0.7130(4) 0.4556(3) 0.0691(2) 0.0365(10) Uani 1 1 d . . . . .
H9 H 0.743822 0.416636 0.03968 0.044 Uiso 1 1 calc R U . . .
C11 C 0.4825(5) 0.5101(4) 0.0267(2) 0.0369(10) Uani 1 1 d . . . . .
C116 C 0.1513(6) 1.3020(5) -0.0221(3) 0.0625(16) Uani 1 1 d . . . . .
H116 H 0.089342 1.336473 -0.049019 0.075 Uiso 1 1 calc R U . . .
C202 C 0.4938(5) 0.9947(5) 0.3430(2) 0.0539(13) Uani 1 1 d . . . . .
H202 H 0.460093 1.06682 0.343308 0.065 Uiso 1 1 calc R U . . .
C123 C 0.3395(6) 1.2650(5) 0.2502(2) 0.0657(16) Uani 1 1 d . . . . .
H123 H 0.259884 1.278648 0.274366 0.079 Uiso 1 1 calc R U . . .
C101 C 0.3786(5) 0.9869(4) 0.13863(19) 0.0381(10) Uani 1 1 d . . . . .
C103 C 0.2325(6) 0.8451(5) 0.1362(3) 0.0651(16) Uani 1 1 d . . . . .
H103 H 0.1638 0.819214 0.118996 0.078 Uiso 1 1 calc R U . . .
C217 C 0.0669(7) 1.2343(5) 0.3738(3) 0.0750(18) Uani 1 1 d . . . . .
H217 H -0.013053 1.262227 0.355471 0.09 Uiso 1 1 calc R U . . .
C204 C 0.6604(6) 0.8665(6) 0.3058(3) 0.0696(17) Uani 1 1 d . . . . .
H204 H 0.739357 0.851601 0.281496 0.084 Uiso 1 1 calc R U . . .
C8 C 0.5785(4) 0.5084(3) 0.07096(19) 0.0331(10) Uani 1 1 d . . . . .
C219 C 0.1415(5) 0.8598(4) 0.4055(2) 0.0445(11) Uani 1 1 d . . . . .
C124 C 0.3335(5) 1.2048(4) 0.2073(2) 0.0534(13) Uani 1 1 d . . . . .
H124 H 0.251168 1.175483 0.203655 0.064 Uiso 1 1 calc R U . . .
C213 C 0.2206(5) 1.0807(4) 0.4106(2) 0.0498(13) Uani 1 1 d . . . . .
C118 C 0.2368(5) 1.2821(4) 0.0709(2) 0.0535(13) Uani 1 1 d . . . . .
H118 H 0.235354 1.304276 0.106466 0.064 Uiso 1 1 calc R U . . .
C224 C 0.0501(6) 0.8064(5) 0.4477(3) 0.0645(15) Uani 1 1 d . . . . .
H224 H 0.051253 0.812725 0.486498 0.077 Uiso 1 1 calc R U . . .
C108 C 0.7100(5) 1.0220(4) 0.0956(2) 0.0424(11) Uani 1 1 d . . . . .
H108 H 0.680919 0.964383 0.124513 0.051 Uiso 1 1 calc R U . . .
N1 N 1.0604(5) 0.5531(4) 0.2649(2) 0.0742(14) Uani 1 1 d . . . . .
C201 C 0.4277(5) 0.9107(4) 0.3787(2) 0.0488(12) Uani 1 1 d . . . . .
C106 C 0.4302(6) 0.9237(4) 0.1876(2) 0.0591(15) Uani 1 1 d . . . . .
H106 H 0.496315 0.949914 0.206071 0.071 Uiso 1 1 calc R U . . .
C102 C 0.2786(6) 0.9473(4) 0.1127(2) 0.0560(14) Uani 1 1 d . . . . .
H102 H 0.242256 0.989055 0.079436 0.067 Uiso 1 1 calc R U . . .
C107 C 0.6147(5) 1.1079(4) 0.07454(19) 0.0373(10) Uani 1 1 d . . . . .
C111 C 0.7982(6) 1.1917(4) 0.0095(2) 0.0595(15) Uani 1 1 d . . . . .
H111 H 0.828597 1.249282 -0.01913 0.071 Uiso 1 1 calc R U . . .
C120 C 0.5748(5) 1.2293(4) 0.1772(2) 0.0417(11) Uani 1 1 d . . . . .
H120 H 0.654462 1.218378 0.152474 0.05 Uiso 1 1 calc R U . . .
C112 C 0.6595(6) 1.1927(4) 0.0306(2) 0.0475(12) Uani 1 1 d . . . . .
H112 H 0.596542 1.249682 0.01559 0.057 Uiso 1 1 calc R U . . .
C109 C 0.8480(5) 1.0228(4) 0.0733(2) 0.0549(14) Uani 1 1 d . . . . .
H109 H 0.912003 0.965863 0.087407 0.066 Uiso 1 1 calc R U . . .
C119 C 0.4515(5) 1.1883(4) 0.16951(19) 0.0387(10) Uani 1 1 d . . . . .
C203 C 0.6111(6) 0.9722(5) 0.3063(2) 0.0631(15) Uani 1 1 d . . . . .
H203 H 0.655885 1.029156 0.282136 0.076 Uiso 1 1 calc R U . . .
C110 C 0.8906(6) 1.1078(4) 0.0301(3) 0.0597(15) Uani 1 1 d . . . . .
H110 H 0.983355 1.107695 0.015008 0.072 Uiso 1 1 calc R U . . .
C117 C 0.1464(6) 1.3341(5) 0.0308(3) 0.0664(16) Uani 1 1 d . . . . .
H117 H 0.082657 1.390447 0.039495 0.08 Uiso 1 1 calc R U . . .
C113 C 0.3294(5) 1.1971(4) 0.0583(2) 0.0414(11) Uani 1 1 d . . . . .
C208 C 0.3516(8) 0.7904(6) 0.5212(3) 0.086(2) Uani 1 1 d . . . . .
H208 H 0.392281 0.746591 0.495285 0.103 Uiso 1 1 calc R U . . .
C115 C 0.2452(7) 1.2206(5) -0.0359(2) 0.0643(16) Uani 1 1 d . . . . .
H115 H 0.248787 1.201123 -0.072281 0.077 Uiso 1 1 calc R U . . .
C221 C 0.0453(7) 0.7862(5) 0.3334(3) 0.0734(17) Uani 1 1 d . . . . .
H221 H 0.042297 0.7803 0.294616 0.088 Uiso 1 1 calc R U . . .
C105 C 0.3846(7) 0.8214(5) 0.2098(3) 0.0667(16) Uani 1 1 d . . . . .
H105 H 0.421569 0.778771 0.242666 0.08 Uiso 1 1 calc R U . . .
C207 C 0.2905(6) 0.8927(5) 0.5005(2) 0.0567(14) Uani 1 1 d . . . . .
C216 C 0.1438(9) 1.3027(5) 0.3921(3) 0.087(2) Uani 1 1 d . . . . .
H216 H 0.117395 1.377217 0.386336 0.104 Uiso 1 1 calc R U . . .
C211 C 0.2354(7) 0.9191(9) 0.5989(3) 0.096(3) Uani 1 1 d . . . . .
H211 H 0.195073 0.962752 0.625016 0.115 Uiso 1 1 calc R U . . .
C114 C 0.3341(6) 1.1676(4) 0.0039(2) 0.0572(14) Uani 1 1 d . . . . .
H114 H 0.397868 1.111679 -0.005347 0.069 Uiso 1 1 calc R U . . .
C205 C 0.5946(7) 0.7822(6) 0.3407(3) 0.0773(19) Uani 1 1 d . . . . .
H205 H 0.629067 0.710332 0.33997 0.093 Uiso 1 1 calc R U . . .
C220 C 0.1382(6) 0.8502(5) 0.3476(2) 0.0599(14) Uani 1 1 d . . . . .
H220 H 0.198926 0.887104 0.318589 0.072 Uiso 1 1 calc R U . . .
C212 C 0.2340(6) 0.9573(6) 0.5396(2) 0.0693(17) Uani 1 1 d . . . . .
H212 H 0.194571 1.0273 0.525968 0.083 Uiso 1 1 calc R U . . .
C210 C 0.2948(9) 0.8189(9) 0.6192(3) 0.105(3) Uani 1 1 d . . . . .
H210 H 0.296821 0.794404 0.659263 0.126 Uiso 1 1 calc R U . . .
C214 C 0.3017(7) 1.1513(5) 0.4291(3) 0.0705(17) Uani 1 1 d . . . . .
H214 H 0.381551 1.124269 0.447656 0.085 Uiso 1 1 calc R U . . .
C209 C 0.3524(9) 0.7524(7) 0.5817(4) 0.106(3) Uani 1 1 d . . . . .
H209 H 0.391721 0.682682 0.596121 0.127 Uiso 1 1 calc R U . . .
C206 C 0.4780(6) 0.8031(5) 0.3767(3) 0.0675(16) Uani 1 1 d . . . . .
H206 H 0.432475 0.745448 0.399804 0.081 Uiso 1 1 calc R U . . .
C3S C 0.9735(9) 0.0248(6) 0.2146(4) 0.111(3) Uani 1 1 d . U . . .
H3S1 H 0.969247 0.085242 0.182256 0.166 Uiso 1 1 calc R U . . .
H3S2 H 0.906196 -0.024948 0.212059 0.166 Uiso 1 1 calc R U . . .
H3S3 H 1.06503 -0.012473 0.213529 0.166 Uiso 1 1 calc R U . . .
C223 C -0.0439(7) 0.7431(6) 0.4325(3) 0.082(2) Uani 1 1 d . . . . .
H223 H -0.108065 0.708626 0.460882 0.098 Uiso 1 1 calc R U . . .
C215 C 0.2614(9) 1.2613(6) 0.4193(3) 0.088(2) Uani 1 1 d . . . . .
H215 H 0.315133 1.308718 0.431313 0.105 Uiso 1 1 calc R U . . .
C222 C -0.0424(6) 0.7314(5) 0.3759(3) 0.0782(19) Uani 1 1 d . . . . .
H222 H -0.102088 0.685352 0.366282 0.094 Uiso 1 1 calc R U . . .
O1S O 0.358(2) 0.5382(19) 0.4854(10) 0.509(14) Uani 1 1 d D U . . .
H1S H 0.38126 0.503324 0.459305 0.764 Uiso 1 1 calc R U . . .
C2S C 0.3302(8) 0.5578(6) 0.3377(4) 0.113(3) Uani 1 1 d D . . . .
H2S1 H 0.264733 0.609787 0.353158 0.169 Uiso 1 1 calc R U . . .
H2S2 H 0.281395 0.500839 0.328904 0.169 Uiso 1 1 calc R U . . .
H2S3 H 0.380006 0.593783 0.302612 0.169 Uiso 1 1 calc R U . . .
C1S C 0.2470(18) 0.4910(13) 0.5217(8) 0.257(8) Uani 1 1 d D U . . .
H1S1 H 0.278081 0.419496 0.541699 0.385 Uiso 1 1 calc R U . . .
H1S2 H 0.173205 0.48535 0.498566 0.385 Uiso 1 1 calc R U . . .
H1S3 H 0.213589 0.535993 0.54982 0.385 Uiso 1 1 calc R U . . .
H11 H 0.395(4) 0.530(3) 0.0402(16) 0.018(10) Uiso 1 1 d . . . . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 N1 1.649(4) . ?
Re1 C5 2.093(5) . ?
Re1 C2 2.101(6) . ?
Re1 C3 2.111(5) . ?
Re1 C4 2.119(6) . ?
Re1 N6 2.542(3) . ?
P1 C119 1.792(4) . ?
P1 C107 1.791(5) . ?
P1 C113 1.796(5) . ?
P1 C101 1.805(4) . ?
P2 C201 1.790(5) . ?
P2 C207 1.793(6) . ?
P2 C219 1.799(5) . ?
P2 C213 1.797(5) . ?
N6 C10 1.332(5) . ?
N6 C6 1.339(5) . ?
O3S C3S 1.353(8) . ?
O3S H3S 0.82 . ?
N3 C3 1.136(6) . ?
O2S C2S 1.397(6) . ?
O2S H2S 0.82 . ?
C4 N4 1.144(6) . ?
C5 N5 1.134(6) . ?
C7 C8 1.381(6) . ?
C7 C6 1.377(6) . ?
C7 H7 0.93 . ?
C10 C9 1.363(6) . ?
C10 H10 0.93 . ?
C6 H6 0.93 . ?
C218 C213 1.373(7) . ?
C218 C217 1.392(8) . ?
C218 H218 0.93 . ?
C2 N2 1.147(7) . ?
C121 C122 1.366(7) . ?
C121 C120 1.388(6) . ?
C121 H121 0.93 . ?
C122 C123 1.368(8) . ?
C122 H122 0.93 . ?
C104 C105 1.356(8) . ?
C104 C103 1.362(8) . ?
C104 H104 0.93 . ?
C9 C8 1.402(6) . ?
C9 H9 0.93 . ?
C11 C11 1.330(9) 2_665 ?
C11 C8 1.463(6) . ?
C11 H11 0.90(4) . ?
C116 C115 1.361(8) . ?
C116 C117 1.375(8) . ?
C116 H116 0.93 . ?
C202 C201 1.374(7) . ?
C202 C203 1.390(7) . ?
C202 H202 0.93 . ?
C123 C124 1.381(7) . ?
C123 H123 0.93 . ?
C101 C102 1.378(6) . ?
C101 C106 1.371(7) . ?
C103 C102 1.387(7) . ?
C103 H103 0.93 . ?
C217 C216 1.349(10) . ?
C217 H217 0.93 . ?
C204 C205 1.366(9) . ?
C204 C203 1.364(8) . ?
C204 H204 0.93 . ?
C219 C224 1.371(7) . ?
C219 C220 1.390(7) . ?
C124 C119 1.394(6) . ?
C124 H124 0.93 . ?
C213 C214 1.397(7) . ?
C118 C117 1.375(7) . ?
C118 C113 1.378(7) . ?
C118 H118 0.93 . ?
C224 C223 1.384(8) . ?
C224 H224 0.93 . ?
C108 C109 1.383(7) . ?
C108 C107 1.393(6) . ?
C108 H108 0.93 . ?
C201 C206 1.394(7) . ?
C106 C105 1.380(7) . ?
C106 H106 0.93 . ?
C102 H102 0.93 . ?
C107 C112 1.392(6) . ?
C111 C110 1.357(8) . ?
C111 C112 1.380(7) . ?
C111 H111 0.93 . ?
C120 C119 1.390(6) . ?
C120 H120 0.93 . ?
C112 H112 0.93 . ?
C109 C110 1.376(7) . ?
C109 H109 0.93 . ?
C203 H203 0.93 . ?
C110 H110 0.93 . ?
C117 H117 0.93 . ?
C113 C114 1.393(7) . ?
C208 C207 1.375(8) . ?
C208 C209 1.404(10) . ?
C208 H208 0.93 . ?
C115 C114 1.366(7) . ?
C115 H115 0.93 . ?
C221 C222 1.360(9) . ?
C221 C220 1.372(8) . ?
C221 H221 0.93 . ?
C105 H105 0.93 . ?
C207 C212 1.377(8) . ?
C216 C215 1.371(10) . ?
C216 H216 0.93 . ?
C211 C210 1.345(11) . ?
C211 C212 1.378(9) . ?
C211 H211 0.93 . ?
C114 H114 0.93 . ?
C205 C206 1.373(8) . ?
C205 H205 0.93 . ?
C220 H220 0.93 . ?
C212 H212 0.93 . ?
C210 C209 1.368(11) . ?
C210 H210 0.93 . ?
C214 C215 1.374(9) . ?
C214 H214 0.93 . ?
C209 H209 0.93 . ?
C206 H206 0.93 . ?
C3S H3S1 0.96 . ?
C3S H3S2 0.96 . ?
C3S H3S3 0.96 . ?
C223 C222 1.363(9) . ?
C223 H223 0.93 . ?
C215 H215 0.93 . ?
C222 H222 0.93 . ?
O1S C1S 1.400(10) . ?
O1S H1S 0.82 . ?
C2S H2S1 0.96 . ?
C2S H2S2 0.96 . ?
C2S H2S3 0.96 . ?
C1S H1S1 0.96 . ?
C1S H1S2 0.96 . ?
C1S H1S3 0.96 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Re1 C5 100.1(2) . . ?
N1 Re1 C2 98.8(2) . . ?
C5 Re1 C2 87.6(2) . . ?
N1 Re1 C3 100.4(2) . . ?
C5 Re1 C3 159.59(18) . . ?
C2 Re1 C3 89.6(2) . . ?
N1 Re1 C4 98.4(2) . . ?
C5 Re1 C4 89.04(19) . . ?
C2 Re1 C4 162.83(19) . . ?
C3 Re1 C4 87.70(18) . . ?
N1 Re1 N6 178.6(2) . . ?
C5 Re1 N6 79.33(15) . . ?
C2 Re1 N6 79.95(17) . . ?
C3 Re1 N6 80.27(15) . . ?
C4 Re1 N6 82.88(14) . . ?
C119 P1 C107 107.0(2) . . ?
C119 P1 C113 111.0(2) . . ?
C107 P1 C113 108.5(2) . . ?
C119 P1 C101 109.2(2) . . ?
C107 P1 C101 111.5(2) . . ?
C113 P1 C101 109.7(2) . . ?
C201 P2 C207 113.3(3) . . ?
C201 P2 C219 106.9(2) . . ?
C207 P2 C219 107.6(2) . . ?
C201 P2 C213 109.5(2) . . ?
C207 P2 C213 108.1(3) . . ?
C219 P2 C213 111.5(2) . . ?
C10 N6 C6 116.3(4) . . ?
C10 N6 Re1 120.7(3) . . ?
C6 N6 Re1 122.8(3) . . ?
C3S O3S H3S 109.5 . . ?
C2S O2S H2S 109.5 . . ?
N4 C4 Re1 178.1(5) . . ?
N5 C5 Re1 178.2(5) . . ?
N3 C3 Re1 177.7(4) . . ?
C8 C7 C6 120.8(4) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
N6 C10 C9 124.4(4) . . ?
N6 C10 H10 117.8 . . ?
C9 C10 H10 117.8 . . ?
N6 C6 C7 122.9(4) . . ?
N6 C6 H6 118.5 . . ?
C7 C6 H6 118.5 . . ?
C213 C218 C217 119.5(6) . . ?
C213 C218 H218 120.3 . . ?
C217 C218 H218 120.3 . . ?
N2 C2 Re1 179.6(6) . . ?
C122 C121 C120 120.0(5) . . ?
C122 C121 H121 120 . . ?
C120 C121 H121 120 . . ?
C121 C122 C123 120.5(5) . . ?
C121 C122 H122 119.7 . . ?
C123 C122 H122 119.7 . . ?
C105 C104 C103 119.2(5) . . ?
C105 C104 H104 120.4 . . ?
C103 C104 H104 120.4 . . ?
C10 C9 C8 119.8(4) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C11 C11 C8 125.8(6) 2_665 . ?
C11 C11 H11 124(2) 2_665 . ?
C8 C11 H11 110(2) . . ?
C115 C116 C117 121.1(5) . . ?
C115 C116 H116 119.5 . . ?
C117 C116 H116 119.5 . . ?
C201 C202 C203 120.1(5) . . ?
C201 C202 H202 119.9 . . ?
C203 C202 H202 119.9 . . ?
C122 C123 C124 120.6(5) . . ?
C122 C123 H123 119.7 . . ?
C124 C123 H123 119.7 . . ?
C102 C101 C106 118.9(4) . . ?
C102 C101 P1 121.9(4) . . ?
C106 C101 P1 119.2(4) . . ?
C104 C103 C102 120.8(5) . . ?
C104 C103 H103 119.6 . . ?
C102 C103 H103 119.6 . . ?
C216 C217 C218 121.1(7) . . ?
C216 C217 H217 119.5 . . ?
C218 C217 H217 119.5 . . ?
C205 C204 C203 120.6(6) . . ?
C205 C204 H204 119.7 . . ?
C203 C204 H204 119.7 . . ?
C7 C8 C9 115.7(4) . . ?
C7 C8 C11 121.1(4) . . ?
C9 C8 C11 123.2(4) . . ?
C224 C219 C220 119.5(5) . . ?
C224 C219 P2 121.2(4) . . ?
C220 C219 P2 119.2(4) . . ?
C123 C124 C119 119.6(5) . . ?
C123 C124 H124 120.2 . . ?
C119 C124 H124 120.2 . . ?
C218 C213 C214 119.7(5) . . ?
C218 C213 P2 121.2(4) . . ?
C214 C213 P2 119.1(4) . . ?
C117 C118 C113 120.2(5) . . ?
C117 C118 H118 119.9 . . ?
C113 C118 H118 119.9 . . ?
C219 C224 C223 119.8(6) . . ?
C219 C224 H224 120.1 . . ?
C223 C224 H224 120.1 . . ?
C109 C108 C107 119.8(4) . . ?
C109 C108 H108 120.1 . . ?
C107 C108 H108 120.1 . . ?
C202 C201 C206 119.2(5) . . ?
C202 C201 P2 121.2(4) . . ?
C206 C201 P2 119.5(4) . . ?
C101 C106 C105 120.4(5) . . ?
C101 C106 H106 119.8 . . ?
C105 C106 H106 119.8 . . ?
C101 C102 C103 119.8(5) . . ?
C101 C102 H102 120.1 . . ?
C103 C102 H102 120.1 . . ?
C112 C107 C108 119.4(4) . . ?
C112 C107 P1 119.6(4) . . ?
C108 C107 P1 120.4(3) . . ?
C110 C111 C112 120.8(5) . . ?
C110 C111 H111 119.6 . . ?
C112 C111 H111 119.6 . . ?
C119 C120 C121 120.0(4) . . ?
C119 C120 H120 120 . . ?
C121 C120 H120 120 . . ?
C111 C112 C107 119.6(5) . . ?
C111 C112 H112 120.2 . . ?
C107 C112 H112 120.2 . . ?
C110 C109 C108 120.0(5) . . ?
C110 C109 H109 120 . . ?
C108 C109 H109 120 . . ?
C120 C119 C124 119.2(4) . . ?
C120 C119 P1 120.5(3) . . ?
C124 C119 P1 120.3(4) . . ?
C204 C203 C202 119.9(6) . . ?
C204 C203 H203 120.1 . . ?
C202 C203 H203 120.1 . . ?
C111 C110 C109 120.4(5) . . ?
C111 C110 H110 119.8 . . ?
C109 C110 H110 119.8 . . ?
C118 C117 C116 119.5(6) . . ?
C118 C117 H117 120.3 . . ?
C116 C117 H117 120.3 . . ?
C118 C113 C114 119.3(5) . . ?
C118 C113 P1 122.7(4) . . ?
C114 C113 P1 118.0(4) . . ?
C207 C208 C209 119.7(7) . . ?
C207 C208 H208 120.1 . . ?
C209 C208 H208 120.1 . . ?
C116 C115 C114 119.9(6) . . ?
C116 C115 H115 120.1 . . ?
C114 C115 H115 120.1 . . ?
C222 C221 C220 120.0(6) . . ?
C222 C221 H221 120 . . ?
C220 C221 H221 120 . . ?
C104 C105 C106 120.9(5) . . ?
C104 C105 H105 119.6 . . ?
C106 C105 H105 119.6 . . ?
C208 C207 C212 119.1(6) . . ?
C208 C207 P2 120.2(5) . . ?
C212 C207 P2 120.5(5) . . ?
C217 C216 C215 119.4(6) . . ?
C217 C216 H216 120.3 . . ?
C215 C216 H216 120.3 . . ?
C210 C211 C212 120.2(8) . . ?
C210 C211 H211 119.9 . . ?
C212 C211 H211 119.9 . . ?
C115 C114 C113 120.2(5) . . ?
C115 C114 H114 119.9 . . ?
C113 C114 H114 119.9 . . ?
C204 C205 C206 120.2(6) . . ?
C204 C205 H205 119.9 . . ?
C206 C205 H205 119.9 . . ?
C221 C220 C219 119.9(6) . . ?
C221 C220 H220 120 . . ?
C219 C220 H220 120 . . ?
C207 C212 C211 120.6(7) . . ?
C207 C212 H212 119.7 . . ?
C211 C212 H212 119.7 . . ?
C211 C210 C209 120.9(8) . . ?
C211 C210 H210 119.5 . . ?
C209 C210 H210 119.5 . . ?
C215 C214 C213 118.9(6) . . ?
C215 C214 H214 120.6 . . ?
C213 C214 H214 120.6 . . ?
C210 C209 C208 119.4(8) . . ?
C210 C209 H209 120.3 . . ?
C208 C209 H209 120.3 . . ?
C205 C206 C201 120.0(6) . . ?
C205 C206 H206 120 . . ?
C201 C206 H206 120 . . ?
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 . . ?
C222 C223 C224 119.9(6) . . ?
C222 C223 H223 120.1 . . ?
C224 C223 H223 120.1 . . ?
C214 C215 C216 121.5(7) . . ?
C214 C215 H215 119.3 . . ?
C216 C215 H215 119.3 . . ?
C221 C222 C223 120.8(6) . . ?
C221 C222 H222 119.6 . . ?
C223 C222 H222 119.6 . . ?
C1S O1S H1S 109.5 . . ?
O2S C2S H2S1 109.5 . . ?
O2S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
O2S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
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 . . ?



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

data_Re2-bpac_240K
_database_code_depnum_ccdc_archive 'CCDC 2329371'
loop_
_audit_author_name
_audit_author_address
'Michal Liberka'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2024-09-13 deposited with the CCDC.	2024-10-01 downloaded from the CCDC.
;

_audit_creation_date             2022-03-06T15:12:42-00:00
_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                   9.8673(3)
_cell_length_b                   12.3291(3)
_cell_length_c                   23.4052(6)
_cell_angle_alpha                75.3490(10)
_cell_angle_beta                 81.0080(10)
_cell_angle_gamma                82.3340(10)
_cell_volume                     2707.76(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    240(2)
_cell_measurement_reflns_used    45995
_cell_measurement_theta_min      2.578
_cell_measurement_theta_max      25.68
_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    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1186

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

_exptl_absorpt_coefficient_mu    2.354
_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      240(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.032
_diffrn_reflns_number            45995
_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         2.578
_diffrn_reflns_theta_max         25.68
_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             10239
_reflns_number_gt                9097
_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)+(0.0307P)²+0.9791P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10239
_refine_ls_number_parameters     664
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0264
_refine_ls_wR_factor_ref         0.0605
_refine_ls_wR_factor_gt          0.0585
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.853
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.067

# start Validation Reply Form 
_vrf_PLAT414_Re2-bpac_240K       
;
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

#----------------------------------------------------------------------------#
#                   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 0.39769(2) 0.54097(2) 0.23492(2) 0.03216(5) Uani 1 1 d . . . . .
P1 P -0.09461(7) 1.12354(6) 0.11378(3) 0.02819(15) Uani 1 1 d . . . . .
P2 P 0.78226(8) -0.05019(7) 0.41705(3) 0.03597(18) Uani 1 1 d . . . . .
N6 N 0.2512(2) 0.52237(18) 0.15723(9) 0.0289(5) Uani 1 1 d . . . . .
C2 C 0.4061(3) 0.3656(3) 0.25012(13) 0.0379(7) Uani 1 1 d . . . . .
C5 C 0.5549(3) 0.5450(2) 0.16210(15) 0.0371(7) Uani 1 1 d . . . . .
C118 C 0.1757(3) 1.0311(2) 0.08739(13) 0.0358(7) Uani 1 1 d . . . . .
H118 H 0.155931 0.969309 0.118588 0.043 Uiso 1 1 calc R U . . .
C6 C 0.2973(3) 0.4528(2) 0.12144(12) 0.0294(6) Uani 1 1 d . . . . .
H6 H 0.380244 0.408466 0.127234 0.035 Uiso 1 1 calc R U . . .
C4 C 0.3501(3) 0.7131(3) 0.19635(13) 0.0371(7) Uani 1 1 d . . . . .
N4 N 0.3232(3) 0.8054(2) 0.17333(13) 0.0538(7) Uani 1 1 d . . . . .
C113 C 0.0737(3) 1.1181(2) 0.07141(12) 0.0301(6) Uani 1 1 d . . . . .
C7 C 0.2283(3) 0.4433(2) 0.07645(12) 0.0323(6) Uani 1 1 d . . . . .
H7 H 0.265678 0.395272 0.05191 0.039 Uiso 1 1 calc R U . . .
N5 N 0.6371(3) 0.5511(2) 0.12098(14) 0.0539(7) Uani 1 1 d . . . . .
C10 C 0.1289(3) 0.5819(2) 0.14943(13) 0.0365(7) Uani 1 1 d . . . . .
H10 H 0.094514 0.630027 0.174265 0.044 Uiso 1 1 calc R U . . .
N1 N 0.4898(3) 0.5492(2) 0.28658(13) 0.0558(8) Uani 1 1 d . . . . .
C9 C 0.0513(3) 0.5754(2) 0.10647(13) 0.0375(7) Uani 1 1 d . . . . .
H9 H -0.034214 0.616995 0.103368 0.045 Uiso 1 1 calc R U . . .
C8 C 0.1018(3) 0.5064(2) 0.06798(12) 0.0313(6) Uani 1 1 d . . . . .
C107 C -0.0891(3) 1.1943(2) 0.17163(12) 0.0289(6) Uani 1 1 d . . . . .
C117 C 0.3064(3) 1.0372(3) 0.05653(15) 0.0444(8) Uani 1 1 d . . . . .
H117 H 0.375154 0.979248 0.06705 0.053 Uiso 1 1 calc R U . . .
C101 C -0.2112(3) 1.2040(2) 0.06351(12) 0.0298(6) Uani 1 1 d . . . . .
C119 C -0.1467(3) 0.9846(2) 0.14561(12) 0.0327(6) Uani 1 1 d . . . . .
N2 N 0.4061(3) 0.2693(2) 0.25849(13) 0.0550(8) Uani 1 1 d . . . . .
C109 C 0.0262(4) 1.3024(3) 0.21757(14) 0.0458(8) Uani 1 1 d . . . . .
H109 H 0.106075 1.331346 0.221082 0.055 Uiso 1 1 calc R U . . .
C108 C 0.0282(3) 1.2402(2) 0.17576(13) 0.0358(7) Uani 1 1 d . . . . .
H108 H 0.108682 1.229296 0.15041 0.043 Uiso 1 1 calc R U . . .
C213 C 0.9380(3) -0.0600(2) 0.36640(13) 0.0362(7) Uani 1 1 d . . . . .
C114 C 0.1051(3) 1.2105(2) 0.02454(13) 0.0361(7) Uani 1 1 d . . . . .
H114 H 0.037078 1.268919 0.013751 0.043 Uiso 1 1 calc R U . . .
N3 N 0.0944(3) 0.5331(3) 0.31306(14) 0.0638(9) Uani 1 1 d . . . . .
C120 C -0.2507(3) 0.9447(3) 0.12510(14) 0.0426(7) Uani 1 1 d . . . . .
H120 H -0.296416 0.991122 0.094622 0.051 Uiso 1 1 calc R U . . .
C11 C 0.0290(3) 0.5012(2) 0.02035(13) 0.0347(7) Uani 1 1 d . . . . .
C3 C 0.2015(4) 0.5362(2) 0.28553(13) 0.0408(7) Uani 1 1 d . . . . .
C102 C -0.2178(3) 1.1704(2) 0.01132(13) 0.0374(7) Uani 1 1 d . . . . .
H102 H -0.162114 1.107693 0.003189 0.045 Uiso 1 1 calc R U . . .
C116 C 0.3363(3) 1.1286(3) 0.01016(15) 0.0463(8) Uani 1 1 d . . . . .
H116 H 0.424784 1.131498 -0.010536 0.056 Uiso 1 1 calc R U . . .
O2S O -0.1266(4) 0.5651(3) 0.39794(15) 0.1009(11) Uani 1 1 d . . . . .
H2S H -0.051655 0.555218 0.37824 0.151 Uiso 1 1 calc R U . . .
C124 C -0.0800(3) 0.9137(3) 0.19139(13) 0.0415(7) Uani 1 1 d . . . . .
H124 H -0.01175 0.939686 0.206275 0.05 Uiso 1 1 calc R U . . .
C103 C -0.3066(3) 1.2299(3) -0.02794(14) 0.0429(8) Uani 1 1 d . . . . .
H103 H -0.310008 1.207649 -0.062766 0.051 Uiso 1 1 calc R U . . .
O1S O 0.5003(4) 0.0784(3) 0.21838(17) 0.0943(11) Uani 1 1 d . . . . .
H1S H 0.466857 0.125886 0.236941 0.142 Uiso 1 1 calc R U . . .
C104 C -0.3902(3) 1.3220(3) -0.01603(14) 0.0426(8) Uani 1 1 d . . . . .
H104 H -0.452399 1.360427 -0.042037 0.051 Uiso 1 1 calc R U . . .
C219 C 0.8089(3) -0.1195(3) 0.49256(14) 0.0423(8) Uani 1 1 d . . . . .
C218 C 0.9899(3) -0.1644(3) 0.35465(15) 0.0442(8) Uani 1 1 d . . . . .
H218 H 0.943562 -0.227782 0.372407 0.053 Uiso 1 1 calc R U . . .
C014 C 0.6548(3) -0.1174(2) 0.39561(14) 0.0376(7) Uani 1 1 d . . . . .
C106 C -0.2921(3) 1.2995(2) 0.07436(13) 0.0357(7) Uani 1 1 d . . . . .
H106 H -0.286116 1.324583 0.108091 0.043 Uiso 1 1 calc R U . . .
C215 C 1.1270(3) 0.0241(3) 0.29987(14) 0.0464(8) Uani 1 1 d . . . . .
H215 H 1.173016 0.08723 0.28106 0.056 Uiso 1 1 calc R U . . .
C111 C -0.2103(4) 1.2755(3) 0.25035(14) 0.0507(9) Uani 1 1 d . . . . .
H111 H -0.29086 1.288693 0.275148 0.061 Uiso 1 1 calc R U . . .
C201 C 0.7230(3) 0.0944(3) 0.41464(13) 0.0391(7) Uani 1 1 d . . . . .
C115 C 0.2361(3) 1.2153(3) -0.00563(14) 0.0441(8) Uani 1 1 d . . . . .
H115 H 0.256954 1.277051 -0.036658 0.053 Uiso 1 1 calc R U . . .
C216 C 1.1779(3) -0.0798(3) 0.28953(15) 0.0494(8) Uani 1 1 d . . . . .
H216 H 1.258963 -0.086649 0.263905 0.059 Uiso 1 1 calc R U . . .
C110 C -0.0935(4) 1.3215(3) 0.25388(14) 0.0507(9) Uani 1 1 d . . . . .
H110 H -0.095458 1.365683 0.280903 0.061 Uiso 1 1 calc R U . . .
C112 C -0.2095(3) 1.2097(3) 0.21035(13) 0.0430(8) Uani 1 1 d . . . . .
H112 H -0.287851 1.176256 0.209206 0.052 Uiso 1 1 calc R U . . .
C01D C 0.6402(3) -0.0996(3) 0.33569(15) 0.0482(8) Uani 1 1 d . . . . .
H01D H 0.696023 -0.052503 0.306943 0.058 Uiso 1 1 calc R U . . .
C01E C 0.5689(4) -0.1851(3) 0.43828(16) 0.0537(9) Uani 1 1 d . . . . .
H01E H 0.576751 -0.196597 0.478507 0.064 Uiso 1 1 calc R U . . .
C214 C 1.0069(3) 0.0339(3) 0.33841(14) 0.0414(7) Uani 1 1 d . . . . .
H214 H 0.972386 0.103823 0.345567 0.05 Uiso 1 1 calc R U . . .
C122 C -0.2181(4) 0.7661(3) 0.19420(14) 0.0491(8) Uani 1 1 d . . . . .
H122 H -0.241307 0.692881 0.210166 0.059 Uiso 1 1 calc R U . . .
C121 C -0.2865(4) 0.8365(3) 0.14982(15) 0.0498(9) Uani 1 1 d . . . . .
H121 H -0.357332 0.811015 0.136338 0.06 Uiso 1 1 calc R U . . .
C123 C -0.1150(4) 0.8050(3) 0.21478(15) 0.0491(8) Uani 1 1 d . . . . .
H123 H -0.068411 0.75765 0.244717 0.059 Uiso 1 1 calc R U . . .
C217 C 1.1103(3) -0.1727(3) 0.31656(15) 0.0494(8) Uani 1 1 d . . . . .
H217 H 1.145861 -0.242268 0.309199 0.059 Uiso 1 1 calc R U . . .
C202 C 0.6022(3) 0.1430(3) 0.39086(13) 0.0432(8) Uani 1 1 d . . . . .
H202 H 0.552184 0.100642 0.375492 0.052 Uiso 1 1 calc R U . . .
C105 C -0.3818(3) 1.3571(3) 0.03446(14) 0.0411(7) Uani 1 1 d . . . . .
H105 H -0.437178 1.420538 0.041899 0.049 Uiso 1 1 calc R U . . .
C222 C 0.8281(4) -0.2368(4) 0.60904(18) 0.0693(12) Uani 1 1 d . . . . .
H222 H 0.834407 -0.276387 0.648188 0.083 Uiso 1 1 calc R U . . .
C01N C 0.5429(4) -0.1517(3) 0.31902(17) 0.0574(9) Uani 1 1 d . . . . .
H01N H 0.533207 -0.139926 0.278955 0.069 Uiso 1 1 calc R U . . .
C203 C 0.5565(4) 0.2543(3) 0.39010(15) 0.0543(9) Uani 1 1 d . . . . .
H203 H 0.47574 0.2867 0.374268 0.065 Uiso 1 1 calc R U . . .
C224 C 0.7422(4) -0.0742(3) 0.53901(15) 0.0536(9) Uani 1 1 d . . . . .
H224 H 0.690577 -0.004436 0.531188 0.064 Uiso 1 1 calc R U . . .
C223 C 0.7525(4) -0.1336(4) 0.59769(17) 0.0683(12) Uani 1 1 d . . . . .
H223 H 0.708242 -0.103327 0.629065 0.082 Uiso 1 1 calc R U . . .
C01R C 0.4609(4) -0.2206(3) 0.36103(19) 0.0619(10) Uani 1 1 d . . . . .
H01R H 0.397547 -0.257668 0.349432 0.074 Uiso 1 1 calc R U . . .
C206 C 0.7964(4) 0.1591(3) 0.43692(17) 0.0566(9) Uani 1 1 d . . . . .
H206 H 0.877563 0.12795 0.45276 0.068 Uiso 1 1 calc R U . . .
C220 C 0.8865(4) -0.2235(3) 0.50482(17) 0.0581(9) Uani 1 1 d . . . . .
H220 H 0.933168 -0.254091 0.47393 0.07 Uiso 1 1 calc R U . . .
C204 C 0.6295(4) 0.3166(3) 0.41242(19) 0.0648(11) Uani 1 1 d . . . . .
H204 H 0.597967 0.39136 0.411943 0.078 Uiso 1 1 calc R U . . .
C01V C 0.4711(4) -0.2355(4) 0.42023(18) 0.0665(11) Uani 1 1 d . . . . .
H01V H 0.411724 -0.279959 0.448616 0.08 Uiso 1 1 calc R U . . .
C205 C 0.7486(4) 0.2704(3) 0.4355(2) 0.0702(12) Uani 1 1 d . . . . .
H205 H 0.797967 0.313905 0.450433 0.084 Uiso 1 1 calc R U . . .
C1S C 0.4322(4) 0.0916(4) 0.1695(2) 0.0744(12) Uani 1 1 d . . . . .
H1S1 H 0.343765 0.133045 0.175588 0.112 Uiso 1 1 calc R U . . .
H1S2 H 0.419949 0.018954 0.164289 0.112 Uiso 1 1 calc R U . . .
H1S3 H 0.485526 0.132118 0.134637 0.112 Uiso 1 1 calc R U . . .
C221 C 0.8936(5) -0.2813(4) 0.56376(19) 0.0695(12) Uani 1 1 d . . . . .
H221 H 0.944023 -0.351492 0.572116 0.083 Uiso 1 1 calc R U . . .
C2S C -0.2351(5) 0.5846(4) 0.3600(2) 0.0931(16) Uani 1 1 d . . . . .
H2S1 H -0.322036 0.571733 0.384308 0.14 Uiso 1 1 calc R U . . .
H2S2 H -0.216194 0.534039 0.333971 0.14 Uiso 1 1 calc R U . . .
H2S3 H -0.238878 0.660973 0.336782 0.14 Uiso 1 1 calc R U . . .
C3S C -0.2940(8) 0.4971(6) 0.5438(4) 0.190(5) Uani 1 1 d . . . . .
H3S1 H -0.319365 0.449473 0.582357 0.285 Uiso 1 1 calc R U . . .
H3S2 H -0.368062 0.507276 0.520205 0.285 Uiso 1 1 calc R U . . .
H3S3 H -0.276083 0.569007 0.548263 0.285 Uiso 1 1 calc R U . . .
O3S O -0.1868(12) 0.4519(5) 0.5183(4) 0.254(4) Uani 1 1 d . . . . .
H3S H -0.136203 0.500459 0.500352 0.381 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 1.652(3) . ?
Re1 C2 2.093(3) . ?
Re1 C3 2.105(4) . ?
Re1 C4 2.107(3) . ?
Re1 C5 2.113(3) . ?
Re1 N6 2.563(2) . ?
P1 C101 1.795(3) . ?
P1 C119 1.796(3) . ?
P1 C107 1.798(3) . ?
P1 C113 1.799(3) . ?
P2 C201 1.790(3) . ?
P2 C014 1.791(3) . ?
P2 C213 1.798(3) . ?
P2 C219 1.801(3) . ?
N6 C6 1.336(3) . ?
N6 C10 1.339(3) . ?
C2 N2 1.154(4) . ?
C5 N5 1.151(4) . ?
C118 C117 1.378(4) . ?
C118 C113 1.389(4) . ?
C118 H118 0.93 . ?
C6 C7 1.376(4) . ?
C6 H6 0.93 . ?
C4 N4 1.145(4) . ?
C113 C114 1.397(4) . ?
C7 C8 1.393(4) . ?
C7 H7 0.93 . ?
C10 C9 1.379(4) . ?
C10 H10 0.93 . ?
C9 C8 1.385(4) . ?
C9 H9 0.93 . ?
C8 C11 1.436(4) . ?
C107 C108 1.381(4) . ?
C107 C112 1.400(4) . ?
C117 C116 1.380(5) . ?
C117 H117 0.93 . ?
C101 C106 1.388(4) . ?
C101 C102 1.399(4) . ?
C119 C120 1.390(4) . ?
C119 C124 1.392(4) . ?
C109 C110 1.373(5) . ?
C109 C108 1.384(4) . ?
C109 H109 0.93 . ?
C108 H108 0.93 . ?
C213 C214 1.385(4) . ?
C213 C218 1.398(4) . ?
C114 C115 1.374(4) . ?
C114 H114 0.93 . ?
N3 C3 1.148(4) . ?
C120 C121 1.383(4) . ?
C120 H120 0.93 . ?
C11 C11 1.193(5) 2_565 ?
C102 C103 1.374(4) . ?
C102 H102 0.93 . ?
C116 C115 1.375(5) . ?
C116 H116 0.93 . ?
O2S C2S 1.453(6) . ?
O2S H2S 0.82 . ?
C124 C123 1.381(4) . ?
C124 H124 0.93 . ?
C103 C104 1.373(4) . ?
C103 H103 0.93 . ?
O1S C1S 1.380(5) . ?
O1S H1S 0.82 . ?
C104 C105 1.375(4) . ?
C104 H104 0.93 . ?
C219 C224 1.383(5) . ?
C219 C220 1.390(5) . ?
C218 C217 1.378(5) . ?
C218 H218 0.93 . ?
C014 C01E 1.384(4) . ?
C014 C01D 1.391(4) . ?
C106 C105 1.384(4) . ?
C106 H106 0.93 . ?
C215 C216 1.378(5) . ?
C215 C214 1.383(4) . ?
C215 H215 0.93 . ?
C111 C110 1.373(5) . ?
C111 C112 1.384(4) . ?
C111 H111 0.93 . ?
C201 C206 1.384(4) . ?
C201 C202 1.392(4) . ?
C115 H115 0.93 . ?
C216 C217 1.364(5) . ?
C216 H216 0.93 . ?
C110 H110 0.93 . ?
C112 H112 0.93 . ?
C01D C01N 1.377(5) . ?
C01D H01D 0.93 . ?
C01E C01V 1.384(5) . ?
C01E H01E 0.93 . ?
C214 H214 0.93 . ?
C122 C121 1.376(5) . ?
C122 C123 1.378(5) . ?
C122 H122 0.93 . ?
C121 H121 0.93 . ?
C123 H123 0.93 . ?
C217 H217 0.93 . ?
C202 C203 1.383(5) . ?
C202 H202 0.93 . ?
C105 H105 0.93 . ?
C222 C221 1.352(6) . ?
C222 C223 1.372(6) . ?
C222 H222 0.93 . ?
C01N C01R 1.362(5) . ?
C01N H01N 0.93 . ?
C203 C204 1.360(5) . ?
C203 H203 0.93 . ?
C224 C223 1.396(5) . ?
C224 H224 0.93 . ?
C223 H223 0.93 . ?
C01R C01V 1.369(5) . ?
C01R H01R 0.93 . ?
C206 C205 1.383(5) . ?
C206 H206 0.93 . ?
C220 C221 1.391(5) . ?
C220 H220 0.93 . ?
C204 C205 1.365(6) . ?
C204 H204 0.93 . ?
C01V H01V 0.93 . ?
C205 H205 0.93 . ?
C1S H1S1 0.96 . ?
C1S H1S2 0.96 . ?
C1S H1S3 0.96 . ?
C221 H221 0.93 . ?
C2S H2S1 0.96 . ?
C2S H2S2 0.96 . ?
C2S H2S3 0.96 . ?
C3S O3S 1.265(9) . ?
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 C2 99.31(13) . . ?
N1 Re1 C3 99.13(14) . . ?
C2 Re1 C3 87.40(12) . . ?
N1 Re1 C4 100.66(13) . . ?
C2 Re1 C4 160.02(11) . . ?
C3 Re1 C4 89.93(11) . . ?
N1 Re1 C5 99.82(14) . . ?
C2 Re1 C5 90.40(11) . . ?
C3 Re1 C5 161.03(11) . . ?
C4 Re1 C5 85.72(11) . . ?
N1 Re1 N6 178.03(12) . . ?
C2 Re1 N6 79.12(9) . . ?
C3 Re1 N6 79.65(10) . . ?
C4 Re1 N6 80.93(9) . . ?
C5 Re1 N6 81.43(9) . . ?
C101 P1 C119 110.59(13) . . ?
C101 P1 C107 109.75(13) . . ?
C119 P1 C107 110.15(13) . . ?
C101 P1 C113 106.86(13) . . ?
C119 P1 C113 111.08(13) . . ?
C107 P1 C113 108.33(13) . . ?
C201 P2 C014 110.17(14) . . ?
C201 P2 C213 110.18(14) . . ?
C014 P2 C213 108.29(14) . . ?
C201 P2 C219 108.12(15) . . ?
C014 P2 C219 108.54(14) . . ?
C213 P2 C219 111.54(14) . . ?
C6 N6 C10 117.1(2) . . ?
C6 N6 Re1 120.08(17) . . ?
C10 N6 Re1 122.85(18) . . ?
N2 C2 Re1 177.7(3) . . ?
N5 C5 Re1 177.0(3) . . ?
C117 C118 C113 119.3(3) . . ?
C117 C118 H118 120.3 . . ?
C113 C118 H118 120.3 . . ?
N6 C6 C7 123.3(3) . . ?
N6 C6 H6 118.3 . . ?
C7 C6 H6 118.3 . . ?
N4 C4 Re1 177.2(3) . . ?
C118 C113 C114 119.7(3) . . ?
C118 C113 P1 122.1(2) . . ?
C114 C113 P1 117.9(2) . . ?
C6 C7 C8 119.4(3) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
N6 C10 C9 123.4(3) . . ?
N6 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
C10 C9 C8 119.4(3) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C9 C8 C7 117.4(3) . . ?
C9 C8 C11 121.7(3) . . ?
C7 C8 C11 120.9(3) . . ?
C108 C107 C112 119.8(3) . . ?
C108 C107 P1 121.2(2) . . ?
C112 C107 P1 118.8(2) . . ?
C118 C117 C116 120.6(3) . . ?
C118 C117 H117 119.7 . . ?
C116 C117 H117 119.7 . . ?
C106 C101 C102 119.4(3) . . ?
C106 C101 P1 121.9(2) . . ?
C102 C101 P1 118.7(2) . . ?
C120 C119 C124 118.8(3) . . ?
C120 C119 P1 121.8(2) . . ?
C124 C119 P1 119.4(2) . . ?
C110 C109 C108 120.1(3) . . ?
C110 C109 H109 119.9 . . ?
C108 C109 H109 119.9 . . ?
C107 C108 C109 120.1(3) . . ?
C107 C108 H108 120 . . ?
C109 C108 H108 120 . . ?
C214 C213 C218 119.3(3) . . ?
C214 C213 P2 121.4(2) . . ?
C218 C213 P2 119.3(2) . . ?
C115 C114 C113 120.2(3) . . ?
C115 C114 H114 119.9 . . ?
C113 C114 H114 119.9 . . ?
C121 C120 C119 120.3(3) . . ?
C121 C120 H120 119.9 . . ?
C119 C120 H120 119.9 . . ?
C11 C11 C8 178.1(4) 2_565 . ?
N3 C3 Re1 179.6(3) . . ?
C103 C102 C101 120.1(3) . . ?
C103 C102 H102 119.9 . . ?
C101 C102 H102 119.9 . . ?
C115 C116 C117 120.4(3) . . ?
C115 C116 H116 119.8 . . ?
C117 C116 H116 119.8 . . ?
C2S O2S H2S 109.5 . . ?
C123 C124 C119 120.2(3) . . ?
C123 C124 H124 119.9 . . ?
C119 C124 H124 119.9 . . ?
C104 C103 C102 120.4(3) . . ?
C104 C103 H103 119.8 . . ?
C102 C103 H103 119.8 . . ?
C1S O1S H1S 109.5 . . ?
C103 C104 C105 119.8(3) . . ?
C103 C104 H104 120.1 . . ?
C105 C104 H104 120.1 . . ?
C224 C219 C220 119.6(3) . . ?
C224 C219 P2 119.9(3) . . ?
C220 C219 P2 120.2(3) . . ?
C217 C218 C213 119.5(3) . . ?
C217 C218 H218 120.2 . . ?
C213 C218 H218 120.2 . . ?
C01E C014 C01D 119.8(3) . . ?
C01E C014 P2 120.5(2) . . ?
C01D C014 P2 119.7(2) . . ?
C105 C106 C101 119.3(3) . . ?
C105 C106 H106 120.3 . . ?
C101 C106 H106 120.3 . . ?
C216 C215 C214 119.6(3) . . ?
C216 C215 H215 120.2 . . ?
C214 C215 H215 120.2 . . ?
C110 C111 C112 120.8(3) . . ?
C110 C111 H111 119.6 . . ?
C112 C111 H111 119.6 . . ?
C206 C201 C202 119.1(3) . . ?
C206 C201 P2 120.3(3) . . ?
C202 C201 P2 120.6(2) . . ?
C114 C115 C116 119.8(3) . . ?
C114 C115 H115 120.1 . . ?
C116 C115 H115 120.1 . . ?
C217 C216 C215 120.6(3) . . ?
C217 C216 H216 119.7 . . ?
C215 C216 H216 119.7 . . ?
C111 C110 C109 120.1(3) . . ?
C111 C110 H110 119.9 . . ?
C109 C110 H110 119.9 . . ?
C111 C112 C107 118.9(3) . . ?
C111 C112 H112 120.5 . . ?
C107 C112 H112 120.5 . . ?
C01N C01D C014 119.9(3) . . ?
C01N C01D H01D 120.1 . . ?
C014 C01D H01D 120.1 . . ?
C014 C01E C01V 119.0(3) . . ?
C014 C01E H01E 120.5 . . ?
C01V C01E H01E 120.5 . . ?
C215 C214 C213 120.3(3) . . ?
C215 C214 H214 119.8 . . ?
C213 C214 H214 119.8 . . ?
C121 C122 C123 119.5(3) . . ?
C121 C122 H122 120.3 . . ?
C123 C122 H122 120.3 . . ?
C122 C121 C120 120.6(3) . . ?
C122 C121 H121 119.7 . . ?
C120 C121 H121 119.7 . . ?
C122 C123 C124 120.6(3) . . ?
C122 C123 H123 119.7 . . ?
C124 C123 H123 119.7 . . ?
C216 C217 C218 120.7(3) . . ?
C216 C217 H217 119.7 . . ?
C218 C217 H217 119.7 . . ?
C203 C202 C201 120.0(3) . . ?
C203 C202 H202 120 . . ?
C201 C202 H202 120 . . ?
C104 C105 C106 120.9(3) . . ?
C104 C105 H105 119.5 . . ?
C106 C105 H105 119.5 . . ?
C221 C222 C223 120.5(4) . . ?
C221 C222 H222 119.8 . . ?
C223 C222 H222 119.8 . . ?
C01R C01N C01D 120.2(3) . . ?
C01R C01N H01N 119.9 . . ?
C01D C01N H01N 119.9 . . ?
C204 C203 C202 120.2(4) . . ?
C204 C203 H203 119.9 . . ?
C202 C203 H203 119.9 . . ?
C219 C224 C223 119.7(4) . . ?
C219 C224 H224 120.1 . . ?
C223 C224 H224 120.1 . . ?
C222 C223 C224 120.0(4) . . ?
C222 C223 H223 120 . . ?
C224 C223 H223 120 . . ?
C01N C01R C01V 120.3(3) . . ?
C01N C01R H01R 119.8 . . ?
C01V C01R H01R 119.8 . . ?
C205 C206 C201 119.7(4) . . ?
C205 C206 H206 120.1 . . ?
C201 C206 H206 120.1 . . ?
C219 C220 C221 119.3(4) . . ?
C219 C220 H220 120.3 . . ?
C221 C220 H220 120.3 . . ?
C203 C204 C205 120.5(4) . . ?
C203 C204 H204 119.7 . . ?
C205 C204 H204 119.7 . . ?
C01R C01V C01E 120.7(4) . . ?
C01R C01V H01V 119.7 . . ?
C01E C01V H01V 119.7 . . ?
C204 C205 C206 120.5(4) . . ?
C204 C205 H205 119.8 . . ?
C206 C205 H205 119.8 . . ?
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 . . ?
C222 C221 C220 120.9(4) . . ?
C222 C221 H221 119.6 . . ?
C220 C221 H221 119.6 . . ?
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 . . ?
O3S C3S H3S1 109.5 . . ?
O3S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
O3S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
C3S O3S H3S 109.5 . . ?



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

data_Re2-bpac_260K
_database_code_depnum_ccdc_archive 'CCDC 2329372'
loop_
_audit_author_name
_audit_author_address
'Michal Liberka'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2024-09-13 deposited with the CCDC.	2024-10-01 downloaded from the CCDC.
;

_audit_creation_date             2022-03-06T15:15:10-00:00
_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                   9.8745(3)
_cell_length_b                   12.3491(3)
_cell_length_c                   23.4288(6)
_cell_angle_alpha                75.4090(10)
_cell_angle_beta                 81.1210(10)
_cell_angle_gamma                82.3270(10)
_cell_volume                     2718.25(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    260(2)
_cell_measurement_reflns_used    46259
_cell_measurement_theta_min      2.574
_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    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1186

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

_exptl_absorpt_coefficient_mu    2.345
_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      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  0.0687
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_number            46259
_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         2.574
_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             10284
_reflns_number_gt                9006
_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)+(0.0357P)²+1.0959P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10284
_refine_ls_number_parameters     664
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0325
_refine_ls_wR_factor_ref         0.0762
_refine_ls_wR_factor_gt          0.0734
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.772
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.078

# start Validation Reply Form 
_vrf_PLAT414_Re2-bpac_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

#----------------------------------------------------------------------------#
#                   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 0.39821(2) 0.54122(2) 0.23473(2) 0.03613(6) Uani 1 1 d . . . . .
P1 P -0.09374(9) 1.12367(7) 0.11358(4) 0.03149(19) Uani 1 1 d . . . . .
P2 P 0.78144(10) -0.05062(8) 0.41768(4) 0.0401(2) Uani 1 1 d . . . . .
N6 N 0.2516(3) 0.5221(2) 0.15711(12) 0.0325(6) Uani 1 1 d . . . . .
C5 C 0.5544(4) 0.5457(3) 0.16198(18) 0.0422(9) Uani 1 1 d . . . . .
C4 C 0.3491(4) 0.7126(3) 0.19670(16) 0.0411(8) Uani 1 1 d . . . . .
C8 C 0.1019(3) 0.5064(3) 0.06784(15) 0.0340(7) Uani 1 1 d . . . . .
C119 C 0.0743(3) 1.1176(3) 0.07164(15) 0.0334(7) Uani 1 1 d . . . . .
C6 C 0.2971(3) 0.4533(3) 0.12120(14) 0.0324(7) Uani 1 1 d . . . . .
H6 H 0.380297 0.409427 0.126756 0.039 Uiso 1 1 calc R U . . .
C7 C 0.2283(4) 0.4435(3) 0.07650(15) 0.0354(8) Uani 1 1 d . . . . .
H7 H 0.265656 0.395217 0.052145 0.042 Uiso 1 1 calc R U . . .
N4 N 0.3220(4) 0.8053(3) 0.17373(16) 0.0611(10) Uani 1 1 d . . . . .
C2 C 0.4079(4) 0.3661(3) 0.24964(16) 0.0434(9) Uani 1 1 d . . . . .
N3 N 0.0961(4) 0.5317(3) 0.31275(17) 0.0699(11) Uani 1 1 d . . . . .
N5 N 0.6371(4) 0.5520(3) 0.12089(17) 0.0603(9) Uani 1 1 d . . . . .
C10 C 0.1291(4) 0.5815(3) 0.14935(16) 0.0406(8) Uani 1 1 d . . . . .
H10 H 0.094716 0.629531 0.174178 0.049 Uiso 1 1 calc R U . . .
C107 C -0.0893(3) 1.1938(3) 0.17153(14) 0.0328(7) Uani 1 1 d . . . . .
C9 C 0.0516(4) 0.5749(3) 0.10645(16) 0.0409(8) Uani 1 1 d . . . . .
H9 H -0.03395 0.616237 0.103443 0.049 Uiso 1 1 calc R U . . .
C108 C 0.0293(4) 1.2398(3) 0.17561(16) 0.0396(8) Uani 1 1 d . . . . .
H108 H 0.109515 1.228987 0.15025 0.048 Uiso 1 1 calc R U . . .
C109 C 0.0273(4) 1.3017(3) 0.21756(17) 0.0502(10) Uani 1 1 d . . . . .
H109 H 0.106994 1.330722 0.221032 0.06 Uiso 1 1 calc R U . . .
C124 C 0.1760(4) 1.0311(3) 0.08758(17) 0.0403(8) Uani 1 1 d . . . . .
H124 H 0.156193 0.969645 0.118769 0.048 Uiso 1 1 calc R U . . .
C213 C 0.9368(4) -0.0607(3) 0.36711(16) 0.0413(8) Uani 1 1 d . . . . .
C11 C 0.0287(4) 0.5010(3) 0.02034(16) 0.0384(8) Uani 1 1 d . . . . .
N2 N 0.4082(4) 0.2697(3) 0.25781(16) 0.0613(10) Uani 1 1 d . . . . .
C113 C -0.1458(4) 0.9849(3) 0.14496(15) 0.0362(8) Uani 1 1 d . . . . .
C101 C -0.2105(3) 1.2039(3) 0.06332(15) 0.0344(7) Uani 1 1 d . . . . .
C122 C 0.3369(4) 1.1276(3) 0.01089(19) 0.0515(10) Uani 1 1 d . . . . .
H122 H 0.425344 1.13016 -0.009613 0.062 Uiso 1 1 calc R U . . .
C114 C -0.2497(4) 0.9457(3) 0.12432(17) 0.0469(9) Uani 1 1 d . . . . .
H114 H -0.29485 0.992064 0.093677 0.056 Uiso 1 1 calc R U . . .
C118 C -0.0800(4) 0.9145(3) 0.19142(17) 0.0479(9) Uani 1 1 d . . . . .
H118 H -0.012812 0.940584 0.206822 0.057 Uiso 1 1 calc R U . . .
C3 C 0.2029(4) 0.5357(3) 0.28563(16) 0.0447(9) Uani 1 1 d . . . . .
C103 C -0.3052(4) 1.2300(3) -0.02791(17) 0.0477(9) Uani 1 1 d . . . . .
H103 H -0.308225 1.208056 -0.062838 0.057 Uiso 1 1 calc R U . . .
C123 C 0.3068(4) 1.0367(3) 0.05702(19) 0.0498(10) Uani 1 1 d . . . . .
H123 H 0.375155 0.978582 0.067616 0.06 Uiso 1 1 calc R U . . .
C112 C -0.2085(4) 1.2093(3) 0.21002(16) 0.0474(9) Uani 1 1 d . . . . .
H112 H -0.287145 1.176491 0.208814 0.057 Uiso 1 1 calc R U . . .
C219 C 0.6543(4) -0.1182(3) 0.39609(17) 0.0412(8) Uani 1 1 d . . . . .
C201 C 0.8082(4) -0.1190(3) 0.49290(17) 0.0464(9) Uani 1 1 d . . . . .
C218 C 0.9888(4) -0.1658(3) 0.35565(18) 0.0483(9) Uani 1 1 d . . . . .
H218 H 0.942722 -0.229107 0.3736 0.058 Uiso 1 1 calc R U . . .
C102 C -0.2173(4) 1.1709(3) 0.01112(16) 0.0416(8) Uani 1 1 d . . . . .
H102 H -0.161642 1.108398 0.002896 0.05 Uiso 1 1 calc R U . . .
C215 C 1.1246(4) 0.0221(4) 0.30047(18) 0.0539(10) Uani 1 1 d . . . . .
H215 H 1.169725 0.085342 0.281262 0.065 Uiso 1 1 calc R U . . .
C120 C 0.1061(4) 1.2099(3) 0.02485(16) 0.0410(8) Uani 1 1 d . . . . .
H120 H 0.038248 1.268245 0.013946 0.049 Uiso 1 1 calc R U . . .
C110 C -0.0919(5) 1.3203(3) 0.25404(18) 0.0564(11) Uani 1 1 d . . . . .
H110 H -0.093735 1.363939 0.28129 0.068 Uiso 1 1 calc R U . . .
C214 C 1.0056(4) 0.0325(3) 0.33898(17) 0.0476(9) Uani 1 1 d . . . . .
H214 H 0.97149 0.102481 0.346034 0.057 Uiso 1 1 calc R U . . .
C216 C 1.1772(4) -0.0817(4) 0.29028(19) 0.0544(10) Uani 1 1 d . . . . .
H216 H 1.258672 -0.088691 0.265025 0.065 Uiso 1 1 calc R U . . .
C224 C 0.5680(4) -0.1856(4) 0.43883(19) 0.0579(11) Uani 1 1 d . . . . .
H224 H 0.575067 -0.196107 0.479022 0.069 Uiso 1 1 calc R U . . .
C117 C -0.1151(5) 0.8061(3) 0.21438(19) 0.0557(11) Uani 1 1 d . . . . .
H117 H -0.068494 0.758303 0.244111 0.067 Uiso 1 1 calc R U . . .
O2S O -0.1259(5) 0.5633(4) 0.3969(2) 0.1118(14) Uani 1 1 d . . . . .
H2S H -0.053384 0.541855 0.378945 0.168 Uiso 1 1 calc R U . . .
C207 C 0.7224(4) 0.0943(3) 0.41451(17) 0.0443(9) Uani 1 1 d . . . . .
C106 C -0.2915(4) 1.2993(3) 0.07406(16) 0.0401(8) Uani 1 1 d . . . . .
H106 H -0.285388 1.324379 0.10773 0.048 Uiso 1 1 calc R U . . .
C212 C 0.6029(4) 0.1427(3) 0.39050(16) 0.0472(9) Uani 1 1 d . . . . .
H212 H 0.553449 0.10029 0.374989 0.057 Uiso 1 1 calc R U . . .
C220 C 0.6402(4) -0.1011(4) 0.33673(18) 0.0529(10) Uani 1 1 d . . . . .
H220 H 0.696125 -0.054115 0.308202 0.063 Uiso 1 1 calc R U . . .
C104 C -0.3893(4) 1.3215(3) -0.01592(18) 0.0484(10) Uani 1 1 d . . . . .
H104 H -0.451701 1.359693 -0.041858 0.058 Uiso 1 1 calc R U . . .
C116 C -0.2188(5) 0.7681(3) 0.19364(18) 0.0559(11) Uani 1 1 d . . . . .
H116 H -0.242598 0.695225 0.209763 0.067 Uiso 1 1 calc R U . . .
C115 C -0.2867(5) 0.8376(3) 0.14922(19) 0.0565(11) Uani 1 1 d . . . . .
H115 H -0.357684 0.812305 0.135758 0.068 Uiso 1 1 calc R U . . .
C121 C 0.2376(4) 1.2147(3) -0.00516(18) 0.0486(10) Uani 1 1 d . . . . .
H121 H 0.258898 1.276313 -0.036007 0.058 Uiso 1 1 calc R U . . .
O1S O 0.4996(5) 0.0774(3) 0.2195(2) 0.1119(15) Uani 1 1 d . . . . .
H1S H 0.463352 0.12252 0.239048 0.168 Uiso 1 1 calc R U . . .
C105 C -0.3811(4) 1.3565(3) 0.03446(17) 0.0464(9) Uani 1 1 d . . . . .
H105 H -0.436605 1.419689 0.041966 0.056 Uiso 1 1 calc R U . . .
C217 C 1.1087(4) -0.1742(4) 0.3176(2) 0.0553(11) Uani 1 1 d . . . . .
H217 H 1.14374 -0.243831 0.310303 0.066 Uiso 1 1 calc R U . . .
C211 C 0.5567(5) 0.2536(4) 0.38940(19) 0.0583(11) Uani 1 1 d . . . . .
H211 H 0.476033 0.28572 0.373471 0.07 Uiso 1 1 calc R U . . .
C221 C 0.5437(5) -0.1534(4) 0.3193(2) 0.0632(12) Uani 1 1 d . . . . .
H221 H 0.534788 -0.142099 0.279248 0.076 Uiso 1 1 calc R U . . .
C111 C -0.2081(5) 1.2746(4) 0.25021(18) 0.0570(11) Uani 1 1 d . . . . .
H111 H -0.288444 1.287641 0.275075 0.068 Uiso 1 1 calc R U . . .
C204 C 0.8258(5) -0.2351(5) 0.6096(2) 0.0780(16) Uani 1 1 d . . . . .
H204 H 0.830695 -0.274587 0.648816 0.094 Uiso 1 1 calc R U . . .
C222 C 0.4613(5) -0.2219(4) 0.3616(2) 0.0708(13) Uani 1 1 d . . . . .
H222 H 0.397813 -0.258925 0.350135 0.085 Uiso 1 1 calc R U . . .
C208 C 0.7964(5) 0.1585(4) 0.4367(2) 0.0624(12) Uani 1 1 d . . . . .
H208 H 0.877368 0.126916 0.452627 0.075 Uiso 1 1 calc R U . . .
C202 C 0.7412(4) -0.0734(4) 0.53910(19) 0.0610(11) Uani 1 1 d . . . . .
H202 H 0.689407 -0.003852 0.53119 0.073 Uiso 1 1 calc R U . . .
C223 C 0.4718(5) -0.2365(4) 0.4208(2) 0.0732(14) Uani 1 1 d . . . . .
H223 H 0.413204 -0.281369 0.449175 0.088 Uiso 1 1 calc R U . . .
C210 C 0.6302(5) 0.3158(4) 0.4118(2) 0.0738(15) Uani 1 1 d . . . . .
H210 H 0.598703 0.390429 0.411246 0.089 Uiso 1 1 calc R U . . .
C206 C 0.8859(5) -0.2225(4) 0.5059(2) 0.0654(12) Uani 1 1 d . . . . .
H206 H 0.933465 -0.25307 0.475187 0.079 Uiso 1 1 calc R U . . .
C203 C 0.7519(5) -0.1326(5) 0.5978(2) 0.0747(15) Uani 1 1 d . . . . .
H203 H 0.708098 -0.101772 0.629002 0.09 Uiso 1 1 calc R U . . .
C209 C 0.7498(5) 0.2698(4) 0.4353(2) 0.0760(15) Uani 1 1 d . . . . .
H209 H 0.799405 0.313307 0.450068 0.091 Uiso 1 1 calc R U . . .
C205 C 0.8926(6) -0.2802(4) 0.5644(3) 0.0766(15) Uani 1 1 d . . . . .
H205 H 0.943112 -0.350178 0.572903 0.092 Uiso 1 1 calc R U . . .
C1S C 0.4323(6) 0.0905(5) 0.1710(3) 0.0872(17) Uani 1 1 d . . . . .
H1S1 H 0.341211 0.12675 0.178246 0.131 Uiso 1 1 calc R U . . .
H1S2 H 0.426458 0.0182 0.16387 0.131 Uiso 1 1 calc R U . . .
H1S3 H 0.482063 0.135919 0.136868 0.131 Uiso 1 1 calc R U . . .
C2S C -0.2344(6) 0.5845(5) 0.3591(3) 0.104(2) Uani 1 1 d . . . . .
H2S1 H -0.321308 0.572197 0.383264 0.156 Uiso 1 1 calc R U . . .
H2S2 H -0.2165 0.534384 0.332815 0.156 Uiso 1 1 calc R U . . .
H2S3 H -0.237258 0.660848 0.336124 0.156 Uiso 1 1 calc R U . . .
C01Z C -0.2935(11) 0.4980(8) 0.5424(6) 0.205(6) Uani 1 1 d . . . . .
H01A H -0.317308 0.455237 0.58225 0.308 Uiso 1 1 calc R U . . .
H01B H -0.368065 0.502975 0.51972 0.308 Uiso 1 1 calc R U . . .
H01C H -0.276412 0.57219 0.543392 0.308 Uiso 1 1 calc R U . . .
N1 N 0.4914(4) 0.5495(3) 0.28608(17) 0.0653(10) Uani 1 1 d . . . . .
O3S O -0.1875(15) 0.4505(7) 0.5189(6) 0.276(5) Uani 1 1 d . . . . .
H3S H -0.1298 0.49549 0.505796 0.414 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 1.654(3) . ?
Re1 C2 2.093(4) . ?
Re1 C4 2.102(4) . ?
Re1 C3 2.105(4) . ?
Re1 C5 2.110(4) . ?
Re1 N6 2.565(3) . ?
P1 C107 1.794(3) . ?
P1 C101 1.795(3) . ?
P1 C119 1.796(3) . ?
P1 C113 1.796(3) . ?
P2 C207 1.793(4) . ?
P2 C219 1.793(4) . ?
P2 C201 1.795(4) . ?
P2 C213 1.799(4) . ?
N6 C6 1.331(4) . ?
N6 C10 1.341(4) . ?
C5 N5 1.156(5) . ?
C4 N4 1.151(5) . ?
C8 C9 1.384(5) . ?
C8 C7 1.393(5) . ?
C8 C11 1.436(4) . ?
C119 C124 1.384(5) . ?
C119 C120 1.400(5) . ?
C6 C7 1.371(4) . ?
C6 H6 0.93 . ?
C7 H7 0.93 . ?
C2 N2 1.157(5) . ?
N3 C3 1.144(5) . ?
C10 C9 1.378(5) . ?
C10 H10 0.93 . ?
C107 C112 1.391(5) . ?
C107 C108 1.394(5) . ?
C9 H9 0.93 . ?
C108 C109 1.385(5) . ?
C108 H108 0.93 . ?
C109 C110 1.373(6) . ?
C109 H109 0.93 . ?
C124 C123 1.377(5) . ?
C124 H124 0.93 . ?
C213 C214 1.381(5) . ?
C213 C218 1.406(5) . ?
C11 C11 1.188(7) 2_565 ?
C113 C114 1.388(5) . ?
C113 C118 1.397(5) . ?
C101 C106 1.388(5) . ?
C101 C102 1.396(5) . ?
C122 C121 1.373(6) . ?
C122 C123 1.377(6) . ?
C122 H122 0.93 . ?
C114 C115 1.388(5) . ?
C114 H114 0.93 . ?
C118 C117 1.380(5) . ?
C118 H118 0.93 . ?
C103 C102 1.364(5) . ?
C103 C104 1.372(5) . ?
C103 H103 0.93 . ?
C123 H123 0.93 . ?
C112 C111 1.386(5) . ?
C112 H112 0.93 . ?
C219 C220 1.379(5) . ?
C219 C224 1.388(5) . ?
C201 C202 1.383(6) . ?
C201 C206 1.389(6) . ?
C218 C217 1.376(6) . ?
C218 H218 0.93 . ?
C102 H102 0.93 . ?
C215 C214 1.380(5) . ?
C215 C216 1.381(6) . ?
C215 H215 0.93 . ?
C120 C121 1.379(5) . ?
C120 H120 0.93 . ?
C110 C111 1.369(6) . ?
C110 H110 0.93 . ?
C214 H214 0.93 . ?
C216 C217 1.370(6) . ?
C216 H216 0.93 . ?
C224 C223 1.375(6) . ?
C224 H224 0.93 . ?
C117 C116 1.379(6) . ?
C117 H117 0.93 . ?
O2S C2S 1.451(7) . ?
O2S H2S 0.82 . ?
C207 C212 1.383(5) . ?
C207 C208 1.384(6) . ?
C106 C105 1.378(5) . ?
C106 H106 0.93 . ?
C212 C211 1.379(6) . ?
C212 H212 0.93 . ?
C220 C221 1.381(6) . ?
C220 H220 0.93 . ?
C104 C105 1.372(6) . ?
C104 H104 0.93 . ?
C116 C115 1.372(6) . ?
C116 H116 0.93 . ?
C115 H115 0.93 . ?
C121 H121 0.93 . ?
O1S C1S 1.368(6) . ?
O1S H1S 0.82 . ?
C105 H105 0.93 . ?
C217 H217 0.93 . ?
C211 C210 1.365(7) . ?
C211 H211 0.93 . ?
C221 C222 1.368(7) . ?
C221 H221 0.93 . ?
C111 H111 0.93 . ?
C204 C205 1.360(7) . ?
C204 C203 1.360(7) . ?
C204 H204 0.93 . ?
C222 C223 1.372(7) . ?
C222 H222 0.93 . ?
C208 C209 1.384(6) . ?
C208 H208 0.93 . ?
C202 C203 1.398(6) . ?
C202 H202 0.93 . ?
C223 H223 0.93 . ?
C210 C209 1.372(7) . ?
C210 H210 0.93 . ?
C206 C205 1.385(7) . ?
C206 H206 0.93 . ?
C203 H203 0.93 . ?
C209 H209 0.93 . ?
C205 H205 0.93 . ?
C1S H1S1 0.96 . ?
C1S H1S2 0.96 . ?
C1S H1S3 0.96 . ?
C2S H2S1 0.96 . ?
C2S H2S2 0.96 . ?
C2S H2S3 0.96 . ?
C01Z O3S 1.251(11) . ?
C01Z H01A 0.96 . ?
C01Z H01B 0.96 . ?
C01Z H01C 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 C2 99.22(16) . . ?
N1 Re1 C4 100.74(16) . . ?
C2 Re1 C4 160.03(14) . . ?
N1 Re1 C3 99.29(18) . . ?
C2 Re1 C3 87.48(14) . . ?
C4 Re1 C3 89.80(14) . . ?
N1 Re1 C5 99.57(17) . . ?
C2 Re1 C5 90.27(14) . . ?
C4 Re1 C5 85.94(14) . . ?
C3 Re1 C5 161.13(14) . . ?
N1 Re1 N6 178.13(15) . . ?
C2 Re1 N6 79.09(12) . . ?
C4 Re1 N6 80.95(11) . . ?
C3 Re1 N6 79.87(12) . . ?
C5 Re1 N6 81.30(11) . . ?
C107 P1 C101 109.72(15) . . ?
C107 P1 C119 108.72(16) . . ?
C101 P1 C119 107.12(16) . . ?
C107 P1 C113 110.09(15) . . ?
C101 P1 C113 110.35(16) . . ?
C119 P1 C113 110.78(15) . . ?
C207 P2 C219 110.21(18) . . ?
C207 P2 C201 108.43(19) . . ?
C219 P2 C201 108.69(18) . . ?
C207 P2 C213 109.85(17) . . ?
C219 P2 C213 108.03(17) . . ?
C201 P2 C213 111.62(18) . . ?
C6 N6 C10 116.7(3) . . ?
C6 N6 Re1 120.5(2) . . ?
C10 N6 Re1 122.7(2) . . ?
N5 C5 Re1 177.2(3) . . ?
N4 C4 Re1 177.2(3) . . ?
C9 C8 C7 117.0(3) . . ?
C9 C8 C11 121.9(3) . . ?
C7 C8 C11 121.1(3) . . ?
C124 C119 C120 119.4(3) . . ?
C124 C119 P1 122.4(3) . . ?
C120 C119 P1 117.8(3) . . ?
N6 C6 C7 123.8(3) . . ?
N6 C6 H6 118.1 . . ?
C7 C6 H6 118.1 . . ?
C6 C7 C8 119.5(3) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
N2 C2 Re1 177.5(4) . . ?
N6 C10 C9 123.3(3) . . ?
N6 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
C112 C107 C108 119.8(3) . . ?
C112 C107 P1 119.4(3) . . ?
C108 C107 P1 120.6(3) . . ?
C10 C9 C8 119.6(3) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C109 C108 C107 119.8(3) . . ?
C109 C108 H108 120.1 . . ?
C107 C108 H108 120.1 . . ?
C110 C109 C108 120.3(4) . . ?
C110 C109 H109 119.9 . . ?
C108 C109 H109 119.9 . . ?
C123 C124 C119 119.7(3) . . ?
C123 C124 H124 120.2 . . ?
C119 C124 H124 120.2 . . ?
C214 C213 C218 119.3(3) . . ?
C214 C213 P2 121.6(3) . . ?
C218 C213 P2 119.1(3) . . ?
C11 C11 C8 177.7(5) 2_565 . ?
C114 C113 C118 119.1(3) . . ?
C114 C113 P1 121.7(3) . . ?
C118 C113 P1 119.2(3) . . ?
C106 C101 C102 119.0(3) . . ?
C106 C101 P1 122.0(3) . . ?
C102 C101 P1 119.0(3) . . ?
C121 C122 C123 120.7(4) . . ?
C121 C122 H122 119.7 . . ?
C123 C122 H122 119.7 . . ?
C113 C114 C115 120.3(4) . . ?
C113 C114 H114 119.9 . . ?
C115 C114 H114 119.9 . . ?
C117 C118 C113 119.8(4) . . ?
C117 C118 H118 120.1 . . ?
C113 C118 H118 120.1 . . ?
N3 C3 Re1 178.9(4) . . ?
C102 C103 C104 120.4(4) . . ?
C102 C103 H103 119.8 . . ?
C104 C103 H103 119.8 . . ?
C124 C123 C122 120.4(4) . . ?
C124 C123 H123 119.8 . . ?
C122 C123 H123 119.8 . . ?
C111 C112 C107 118.9(4) . . ?
C111 C112 H112 120.6 . . ?
C107 C112 H112 120.6 . . ?
C220 C219 C224 119.8(4) . . ?
C220 C219 P2 119.8(3) . . ?
C224 C219 P2 120.4(3) . . ?
C202 C201 C206 119.2(4) . . ?
C202 C201 P2 119.9(3) . . ?
C206 C201 P2 120.7(3) . . ?
C217 C218 C213 119.3(4) . . ?
C217 C218 H218 120.3 . . ?
C213 C218 H218 120.3 . . ?
C103 C102 C101 120.4(3) . . ?
C103 C102 H102 119.8 . . ?
C101 C102 H102 119.8 . . ?
C214 C215 C216 120.4(4) . . ?
C214 C215 H215 119.8 . . ?
C216 C215 H215 119.8 . . ?
C121 C120 C119 120.3(3) . . ?
C121 C120 H120 119.9 . . ?
C119 C120 H120 119.9 . . ?
C111 C110 C109 119.8(4) . . ?
C111 C110 H110 120.1 . . ?
C109 C110 H110 120.1 . . ?
C215 C214 C213 120.2(4) . . ?
C215 C214 H214 119.9 . . ?
C213 C214 H214 119.9 . . ?
C217 C216 C215 119.6(4) . . ?
C217 C216 H216 120.2 . . ?
C215 C216 H216 120.2 . . ?
C223 C224 C219 119.0(4) . . ?
C223 C224 H224 120.5 . . ?
C219 C224 H224 120.5 . . ?
C116 C117 C118 120.6(4) . . ?
C116 C117 H117 119.7 . . ?
C118 C117 H117 119.7 . . ?
C2S O2S H2S 109.5 . . ?
C212 C207 C208 119.4(4) . . ?
C212 C207 P2 120.8(3) . . ?
C208 C207 P2 119.8(3) . . ?
C105 C106 C101 119.5(3) . . ?
C105 C106 H106 120.2 . . ?
C101 C106 H106 120.2 . . ?
C211 C212 C207 120.4(4) . . ?
C211 C212 H212 119.8 . . ?
C207 C212 H212 119.8 . . ?
C219 C220 C221 120.5(4) . . ?
C219 C220 H220 119.7 . . ?
C221 C220 H220 119.7 . . ?
C103 C104 C105 119.8(4) . . ?
C103 C104 H104 120.1 . . ?
C105 C104 H104 120.1 . . ?
C115 C116 C117 120.0(4) . . ?
C115 C116 H116 120 . . ?
C117 C116 H116 120 . . ?
C116 C115 C114 120.2(4) . . ?
C116 C115 H115 119.9 . . ?
C114 C115 H115 119.9 . . ?
C122 C121 C120 119.5(4) . . ?
C122 C121 H121 120.3 . . ?
C120 C121 H121 120.3 . . ?
C1S O1S H1S 109.5 . . ?
C104 C105 C106 120.8(4) . . ?
C104 C105 H105 119.6 . . ?
C106 C105 H105 119.6 . . ?
C216 C217 C218 121.1(4) . . ?
C216 C217 H217 119.4 . . ?
C218 C217 H217 119.4 . . ?
C210 C211 C212 119.6(4) . . ?
C210 C211 H211 120.2 . . ?
C212 C211 H211 120.2 . . ?
C222 C221 C220 119.3(4) . . ?
C222 C221 H221 120.3 . . ?
C220 C221 H221 120.3 . . ?
C110 C111 C112 121.4(4) . . ?
C110 C111 H111 119.3 . . ?
C112 C111 H111 119.3 . . ?
C205 C204 C203 120.3(5) . . ?
C205 C204 H204 119.8 . . ?
C203 C204 H204 119.8 . . ?
C221 C222 C223 120.4(4) . . ?
C221 C222 H222 119.8 . . ?
C223 C222 H222 119.8 . . ?
C209 C208 C207 119.9(4) . . ?
C209 C208 H208 120.1 . . ?
C207 C208 H208 120.1 . . ?
C201 C202 C203 119.5(5) . . ?
C201 C202 H202 120.2 . . ?
C203 C202 H202 120.2 . . ?
C222 C223 C224 120.8(5) . . ?
C222 C223 H223 119.6 . . ?
C224 C223 H223 119.6 . . ?
C211 C210 C209 121.0(4) . . ?
C211 C210 H210 119.5 . . ?
C209 C210 H210 119.5 . . ?
C205 C206 C201 120.0(5) . . ?
C205 C206 H206 120 . . ?
C201 C206 H206 120 . . ?
C204 C203 C202 120.5(5) . . ?
C204 C203 H203 119.8 . . ?
C202 C203 H203 119.8 . . ?
C210 C209 C208 119.7(5) . . ?
C210 C209 H209 120.1 . . ?
C208 C209 H209 120.1 . . ?
C204 C205 C206 120.5(5) . . ?
C204 C205 H205 119.8 . . ?
C206 C205 H205 119.8 . . ?
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
O2S C2S H2S1 109.5 . . ?
O2S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
O2S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
O3S C01Z H01A 109.5 . . ?
O3S C01Z H01B 109.5 . . ?
H01A C01Z H01B 109.5 . . ?
O3S C01Z H01C 109.5 . . ?
H01A C01Z H01C 109.5 . . ?
H01B C01Z H01C 109.5 . . ?
C01Z O3S H3S 109.5 . . ?



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

data_Re2-bpac_220K
_database_code_depnum_ccdc_archive 'CCDC 2329370'
loop_
_audit_author_name
_audit_author_address
'Michal Liberka'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2024-01-29 deposited with the CCDC.	2024-10-01 downloaded from the CCDC.
;

_audit_creation_date             2022-03-06T15:05:30-00:00
_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                   9.8583(3)
_cell_length_b                   12.3042(4)
_cell_length_c                   23.3775(8)
_cell_angle_alpha                75.3170(10)
_cell_angle_beta                 80.9070(10)
_cell_angle_gamma                82.3180(10)
_cell_volume                     2695.54(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    45695
_cell_measurement_theta_min      2.582
_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    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1186

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

_exptl_absorpt_coefficient_mu    2.365
_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      220(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_number            45695
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.582
_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             10188
_reflns_number_gt                9144
_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)+(0.0363P)²+1.0765P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10188
_refine_ls_number_parameters     664
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0295
_refine_ls_wR_factor_ref         0.072
_refine_ls_wR_factor_gt          0.0699
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.951
_refine_diff_density_min         -0.96
_refine_diff_density_rms         0.081

#----------------------------------------------------------------------------#
#                   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 0.39739(2) 0.54070(2) 0.23513(2) 0.02891(5) Uani 1 1 d . . . . .
P1 P -0.09537(8) 1.12336(6) 0.11408(4) 0.02551(17) Uani 1 1 d . . . . .
P2 P 0.78284(9) -0.04965(7) 0.41666(4) 0.03262(19) Uani 1 1 d . . . . .
N6 N 0.2512(2) 0.5224(2) 0.15728(11) 0.0262(5) Uani 1 1 d . . . . .
C2 C 0.4053(3) 0.3647(3) 0.25055(14) 0.0339(7) Uani 1 1 d . . . . .
C5 C 0.5549(4) 0.5446(3) 0.16219(16) 0.0341(8) Uani 1 1 d . . . . .
C4 C 0.3501(3) 0.7131(3) 0.19632(15) 0.0329(7) Uani 1 1 d . . . . .
N4 N 0.3243(4) 0.8060(2) 0.17292(14) 0.0480(8) Uani 1 1 d . . . . .
C6 C 0.2970(3) 0.4522(2) 0.12147(13) 0.0271(7) Uani 1 1 d . . . . .
H6 H 0.37984 0.407558 0.127371 0.033 Uiso 1 1 calc R U . . .
N1 N 0.4905(4) 0.5487(3) 0.28690(15) 0.0525(8) Uani 1 1 d . . . . .
N5 N 0.6378(3) 0.5504(3) 0.12094(15) 0.0483(8) Uani 1 1 d . . . . .
C7 C 0.2285(3) 0.4426(3) 0.07660(14) 0.0288(7) Uani 1 1 d . . . . .
H7 H 0.265869 0.394056 0.052202 0.035 Uiso 1 1 calc R U . . .
C10 C 0.1295(3) 0.5822(3) 0.14930(15) 0.0333(7) Uani 1 1 d . . . . .
H10 H 0.095473 0.631053 0.173884 0.04 Uiso 1 1 calc R U . . .
N2 N 0.4042(4) 0.2682(3) 0.25888(14) 0.0480(8) Uani 1 1 d . . . . .
C9 C 0.0519(3) 0.5753(3) 0.10662(15) 0.0349(8) Uani 1 1 d . . . . .
H9 H -0.033922 0.616656 0.10372 0.042 Uiso 1 1 calc R U . . .
C119 C 0.0736(3) 1.1180(2) 0.07154(14) 0.0269(7) Uani 1 1 d . . . . .
C8 C 0.1024(3) 0.5062(2) 0.06793(14) 0.0279(7) Uani 1 1 d . . . . .
O1S O 0.5022(4) 0.0785(3) 0.21740(19) 0.0818(11) Uani 1 1 d . . . . .
H1S H 0.469869 0.126468 0.235918 0.123 Uiso 1 1 calc R U . . .
C109 C 0.0256(4) 1.3035(3) 0.21760(16) 0.0411(8) Uani 1 1 d . . . . .
H109 H 0.105283 1.333018 0.220915 0.049 Uiso 1 1 calc R U . . .
N3 N 0.0938(4) 0.5339(3) 0.31334(16) 0.0579(9) Uani 1 1 d . . . . .
C123 C 0.3061(4) 1.0374(3) 0.05609(17) 0.0401(8) Uani 1 1 d . . . . .
H123 H 0.374903 0.979265 0.066463 0.048 Uiso 1 1 calc R U . . .
C108 C 0.0282(3) 1.2406(3) 0.17585(15) 0.0333(7) Uani 1 1 d . . . . .
H108 H 0.108941 1.229271 0.150597 0.04 Uiso 1 1 calc R U . . .
C124 C 0.1755(3) 1.0309(3) 0.08739(15) 0.0331(7) Uani 1 1 d . . . . .
H124 H 0.155939 0.968932 0.118687 0.04 Uiso 1 1 calc R U . . .
C113 C -0.1470(3) 0.9839(3) 0.14587(14) 0.0294(7) Uani 1 1 d . . . . .
C114 C -0.2515(4) 0.9441(3) 0.12540(16) 0.0381(8) Uani 1 1 d . . . . .
H114 H -0.297313 0.990532 0.094895 0.046 Uiso 1 1 calc R U . . .
C213 C 0.9376(3) -0.0587(3) 0.36568(15) 0.0327(7) Uani 1 1 d . . . . .
C11 C 0.0288(3) 0.5010(3) 0.02042(14) 0.0310(7) Uani 1 1 d . . . . .
C107 C -0.0901(3) 1.1944(2) 0.17180(13) 0.0274(7) Uani 1 1 d . . . . .
C3 C 0.2011(4) 0.5366(3) 0.28570(15) 0.0372(8) Uani 1 1 d . . . . .
C101 C -0.2123(3) 1.2040(3) 0.06354(14) 0.0275(7) Uani 1 1 d . . . . .
C103 C -0.3069(4) 1.2295(3) -0.02762(15) 0.0384(8) Uani 1 1 d . . . . .
H103 H -0.310059 1.207176 -0.062493 0.046 Uiso 1 1 calc R U . . .
C122 C 0.3363(4) 1.1289(3) 0.00958(17) 0.0419(9) Uani 1 1 d . . . . .
H122 H 0.424928 1.131818 -0.011159 0.05 Uiso 1 1 calc R U . . .
C120 C 0.1044(3) 1.2109(3) 0.02432(14) 0.0336(7) Uani 1 1 d . . . . .
H120 H 0.035975 1.269157 0.013619 0.04 Uiso 1 1 calc R U . . .
C215 C 1.1275(4) 0.0258(3) 0.29968(16) 0.0421(8) Uani 1 1 d . . . . .
H215 H 1.173622 0.089307 0.281256 0.05 Uiso 1 1 calc R U . . .
O2S O -0.1266(4) 0.5671(3) 0.39894(17) 0.0900(11) Uani 1 1 d . . . . .
H2S H -0.052781 0.54913 0.380398 0.135 Uiso 1 1 calc R U . . .
C104 C -0.3908(3) 1.3222(3) -0.01593(16) 0.0382(8) Uani 1 1 d . . . . .
H104 H -0.452849 1.360726 -0.042038 0.046 Uiso 1 1 calc R U . . .
C214 C 1.0073(3) 0.0354(3) 0.33787(15) 0.0363(8) Uani 1 1 d . . . . .
H214 H 0.972586 0.10548 0.345077 0.044 Uiso 1 1 calc R U . . .
C218 C 0.9905(4) -0.1634(3) 0.35391(16) 0.0391(8) Uani 1 1 d . . . . .
H218 H 0.944325 -0.227063 0.371736 0.047 Uiso 1 1 calc R U . . .
C112 C -0.2111(3) 1.2101(3) 0.21040(14) 0.0372(8) Uani 1 1 d . . . . .
H112 H -0.289532 1.17676 0.20917 0.045 Uiso 1 1 calc R U . . .
C118 C -0.0801(4) 0.9136(3) 0.19185(15) 0.0388(8) Uani 1 1 d . . . . .
H118 H -0.012371 0.94 0.206842 0.047 Uiso 1 1 calc R U . . .
C207 C 0.6554(3) -0.1169(3) 0.39511(15) 0.0344(7) Uani 1 1 d . . . . .
C117 C -0.1146(4) 0.8043(3) 0.21519(17) 0.0445(9) Uani 1 1 d . . . . .
H117 H -0.067611 0.756781 0.244977 0.053 Uiso 1 1 calc R U . . .
C110 C -0.0939(4) 1.3221(3) 0.25397(16) 0.0468(9) Uani 1 1 d . . . . .
H110 H -0.095716 1.366068 0.281169 0.056 Uiso 1 1 calc R U . . .
C102 C -0.2190(3) 1.1700(3) 0.01154(15) 0.0342(7) Uani 1 1 d . . . . .
H102 H -0.163599 1.10682 0.003553 0.041 Uiso 1 1 calc R U . . .
C206 C 0.6017(4) 0.1438(3) 0.39080(15) 0.0403(8) Uani 1 1 d . . . . .
H206 H 0.551748 0.101133 0.375541 0.048 Uiso 1 1 calc R U . . .
C212 C 0.6408(4) -0.0985(3) 0.33544(16) 0.0431(9) Uani 1 1 d . . . . .
H212 H 0.696403 -0.050746 0.306814 0.052 Uiso 1 1 calc R U . . .
C219 C 0.8097(3) -0.1196(3) 0.49194(15) 0.0382(8) Uani 1 1 d . . . . .
C116 C -0.2186(4) 0.7648(3) 0.19466(17) 0.0458(9) Uani 1 1 d . . . . .
H116 H -0.241604 0.691342 0.210639 0.055 Uiso 1 1 calc R U . . .
C216 C 1.1798(4) -0.0782(3) 0.28865(17) 0.0435(9) Uani 1 1 d . . . . .
H216 H 1.261108 -0.084645 0.262931 0.052 Uiso 1 1 calc R U . . .
C208 C 0.5686(4) -0.1850(3) 0.43804(18) 0.0491(10) Uani 1 1 d . . . . .
H208 H 0.576334 -0.196439 0.478317 0.059 Uiso 1 1 calc R U . . .
C201 C 0.7231(3) 0.0951(3) 0.41434(15) 0.0355(8) Uani 1 1 d . . . . .
C121 C 0.2356(4) 1.2160(3) -0.00625(16) 0.0394(8) Uani 1 1 d . . . . .
H121 H 0.256245 1.277938 -0.037396 0.047 Uiso 1 1 calc R U . . .
C106 C -0.2929(3) 1.3001(3) 0.07429(15) 0.0329(7) Uani 1 1 d . . . . .
H106 H -0.286543 1.325442 0.107937 0.039 Uiso 1 1 calc R U . . .
C217 C 1.1115(4) -0.1716(3) 0.31570(17) 0.0437(9) Uani 1 1 d . . . . .
H217 H 1.147085 -0.241297 0.308266 0.052 Uiso 1 1 calc R U . . .
C105 C -0.3825(3) 1.3576(3) 0.03444(15) 0.0370(8) Uani 1 1 d . . . . .
H105 H -0.437936 1.421105 0.041862 0.044 Uiso 1 1 calc R U . . .
C111 C -0.2117(4) 1.2761(3) 0.25050(16) 0.0453(9) Uani 1 1 d . . . . .
H111 H -0.292425 1.28957 0.27533 0.054 Uiso 1 1 calc R U . . .
C205 C 0.5552(4) 0.2555(3) 0.39006(17) 0.0479(9) Uani 1 1 d . . . . .
H205 H 0.474829 0.288193 0.37393 0.057 Uiso 1 1 calc R U . . .
C115 C -0.2872(4) 0.8353(3) 0.15051(17) 0.0448(9) Uani 1 1 d . . . . .
H115 H -0.358499 0.809769 0.137284 0.054 Uiso 1 1 calc R U . . .
C211 C 0.5434(4) -0.1512(4) 0.31813(19) 0.0525(10) Uani 1 1 d . . . . .
H211 H 0.534748 -0.139811 0.277947 0.063 Uiso 1 1 calc R U . . .
C204 C 0.6284(5) 0.3171(4) 0.4132(2) 0.0600(12) Uani 1 1 d . . . . .
H204 H 0.59614 0.39152 0.41346 0.072 Uiso 1 1 calc R U . . .
C222 C 0.8287(5) -0.2379(4) 0.60874(19) 0.0613(12) Uani 1 1 d . . . . .
H222 H 0.834783 -0.27763 0.647935 0.074 Uiso 1 1 calc R U . . .
C224 C 0.8872(4) -0.2236(3) 0.50431(18) 0.0519(10) Uani 1 1 d . . . . .
H224 H 0.933867 -0.253856 0.473193 0.062 Uiso 1 1 calc R U . . .
C202 C 0.7966(4) 0.1599(3) 0.43699(19) 0.0509(10) Uani 1 1 d . . . . .
H202 H 0.877814 0.128677 0.452807 0.061 Uiso 1 1 calc R U . . .
C220 C 0.7431(4) -0.0749(4) 0.53883(17) 0.0494(10) Uani 1 1 d . . . . .
H220 H 0.691764 -0.004845 0.531133 0.059 Uiso 1 1 calc R U . . .
C221 C 0.7527(4) -0.1345(4) 0.59746(18) 0.0612(12) Uani 1 1 d . . . . .
H221 H 0.707794 -0.104345 0.628901 0.073 Uiso 1 1 calc R U . . .
C210 C 0.4603(4) -0.2199(4) 0.3604(2) 0.0587(11) Uani 1 1 d . . . . .
H210 H 0.396141 -0.256222 0.34882 0.07 Uiso 1 1 calc R U . . .
C203 C 0.7482(5) 0.2710(4) 0.4359(2) 0.0632(12) Uani 1 1 d . . . . .
H203 H 0.797642 0.314696 0.4507 0.076 Uiso 1 1 calc R U . . .
C209 C 0.4706(4) -0.2357(4) 0.4201(2) 0.0621(12) Uani 1 1 d . . . . .
H209 H 0.411495 -0.28062 0.44851 0.075 Uiso 1 1 calc R U . . .
C223 C 0.8954(5) -0.2828(4) 0.5630(2) 0.0610(12) Uani 1 1 d . . . . .
H223 H 0.946279 -0.352989 0.571092 0.073 Uiso 1 1 calc R U . . .
C1S C 0.4326(5) 0.0920(4) 0.1688(2) 0.0653(12) Uani 1 1 d . . . . .
H1S1 H 0.341317 0.127868 0.176698 0.098 Uiso 1 1 calc R U . . .
H1S2 H 0.426728 0.019455 0.161592 0.098 Uiso 1 1 calc R U . . .
H1S3 H 0.481457 0.13806 0.13429 0.098 Uiso 1 1 calc R U . . .
C2S C -0.2356(5) 0.5858(4) 0.3611(3) 0.0839(17) Uani 1 1 d . . . . .
H2S1 H -0.32279 0.574692 0.385535 0.126 Uiso 1 1 calc R U . . .
H2S2 H -0.217599 0.533364 0.335911 0.126 Uiso 1 1 calc R U . . .
H2S3 H -0.238095 0.661518 0.33679 0.126 Uiso 1 1 calc R U . . .
C3S C -0.2956(9) 0.4976(6) 0.5441(5) 0.171(5) Uani 1 1 d . . . . .
H3S1 H -0.318989 0.451647 0.583395 0.256 Uiso 1 1 calc R U . . .
H3S2 H -0.369788 0.503656 0.521037 0.256 Uiso 1 1 calc R U . . .
H3S3 H -0.280455 0.571515 0.546866 0.256 Uiso 1 1 calc R U . . .
O3S O -0.1851(12) 0.4523(5) 0.5187(4) 0.235(4) Uani 1 1 d . . . . .
H3S H -0.134415 0.501303 0.501173 0.353 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 1.660(3) . ?
Re1 C2 2.096(4) . ?
Re1 C3 2.102(4) . ?
Re1 C4 2.105(3) . ?
Re1 C5 2.112(4) . ?
Re1 N6 2.561(2) . ?
P1 C107 1.794(3) . ?
P1 C113 1.795(3) . ?
P1 C101 1.800(3) . ?
P1 C119 1.802(3) . ?
P2 C201 1.790(3) . ?
P2 C207 1.791(3) . ?
P2 C213 1.791(3) . ?
P2 C219 1.796(4) . ?
N6 C10 1.334(4) . ?
N6 C6 1.339(4) . ?
C2 N2 1.155(4) . ?
C5 N5 1.155(4) . ?
C4 N4 1.149(4) . ?
C6 C7 1.371(4) . ?
C6 H6 0.93 . ?
C7 C8 1.392(4) . ?
C7 H7 0.93 . ?
C10 C9 1.375(4) . ?
C10 H10 0.93 . ?
C9 C8 1.387(5) . ?
C9 H9 0.93 . ?
C119 C124 1.387(4) . ?
C119 C120 1.401(4) . ?
C8 C11 1.438(4) . ?
O1S C1S 1.382(5) . ?
O1S H1S 0.82 . ?
C109 C110 1.369(5) . ?
C109 C108 1.387(5) . ?
C109 H109 0.93 . ?
N3 C3 1.149(5) . ?
C123 C124 1.379(5) . ?
C123 C122 1.380(5) . ?
C123 H123 0.93 . ?
C108 C107 1.390(4) . ?
C108 H108 0.93 . ?
C124 H124 0.93 . ?
C113 C118 1.392(5) . ?
C113 C114 1.393(4) . ?
C114 C115 1.387(5) . ?
C114 H114 0.93 . ?
C213 C214 1.387(5) . ?
C213 C218 1.401(5) . ?
C11 C11 1.192(6) 2_565 ?
C107 C112 1.400(4) . ?
C101 C106 1.389(4) . ?
C101 C102 1.395(4) . ?
C103 C102 1.366(5) . ?
C103 C104 1.377(5) . ?
C103 H103 0.93 . ?
C122 C121 1.379(5) . ?
C122 H122 0.93 . ?
C120 C121 1.377(5) . ?
C120 H120 0.93 . ?
C215 C214 1.377(5) . ?
C215 C216 1.386(5) . ?
C215 H215 0.93 . ?
O2S C2S 1.457(6) . ?
O2S H2S 0.82 . ?
C104 C105 1.372(5) . ?
C104 H104 0.93 . ?
C214 H214 0.93 . ?
C218 C217 1.382(5) . ?
C218 H218 0.93 . ?
C112 C111 1.387(5) . ?
C112 H112 0.93 . ?
C118 C117 1.383(5) . ?
C118 H118 0.93 . ?
C207 C212 1.383(5) . ?
C207 C208 1.391(5) . ?
C117 C116 1.387(5) . ?
C117 H117 0.93 . ?
C110 C111 1.380(5) . ?
C110 H110 0.93 . ?
C102 H102 0.93 . ?
C206 C205 1.386(5) . ?
C206 C201 1.393(5) . ?
C206 H206 0.93 . ?
C212 C211 1.388(5) . ?
C212 H212 0.93 . ?
C219 C220 1.385(5) . ?
C219 C224 1.388(5) . ?
C116 C115 1.373(5) . ?
C116 H116 0.93 . ?
C216 C217 1.370(5) . ?
C216 H216 0.93 . ?
C208 C209 1.385(5) . ?
C208 H208 0.93 . ?
C201 C202 1.390(5) . ?
C121 H121 0.93 . ?
C106 C105 1.381(5) . ?
C106 H106 0.93 . ?
C217 H217 0.93 . ?
C105 H105 0.93 . ?
C111 H111 0.93 . ?
C205 C204 1.365(6) . ?
C205 H205 0.93 . ?
C115 H115 0.93 . ?
C211 C210 1.367(6) . ?
C211 H211 0.93 . ?
C204 C203 1.366(6) . ?
C204 H204 0.93 . ?
C222 C223 1.364(6) . ?
C222 C221 1.374(7) . ?
C222 H222 0.93 . ?
C224 C223 1.390(6) . ?
C224 H224 0.93 . ?
C202 C203 1.381(5) . ?
C202 H202 0.93 . ?
C220 C221 1.392(6) . ?
C220 H220 0.93 . ?
C221 H221 0.93 . ?
C210 C209 1.377(6) . ?
C210 H210 0.93 . ?
C203 H203 0.93 . ?
C209 H209 0.93 . ?
C223 H223 0.93 . ?
C1S H1S1 0.96 . ?
C1S H1S2 0.96 . ?
C1S H1S3 0.96 . ?
C2S H2S1 0.96 . ?
C2S H2S2 0.96 . ?
C2S H2S3 0.96 . ?
C3S O3S 1.285(9) . ?
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 C2 99.24(14) . . ?
N1 Re1 C3 99.36(16) . . ?
C2 Re1 C3 87.46(13) . . ?
N1 Re1 C4 100.82(14) . . ?
C2 Re1 C4 159.94(12) . . ?
C3 Re1 C4 89.81(12) . . ?
N1 Re1 C5 99.61(15) . . ?
C2 Re1 C5 90.49(12) . . ?
C3 Re1 C5 161.00(13) . . ?
C4 Re1 C5 85.66(12) . . ?
N1 Re1 N6 178.20(13) . . ?
C2 Re1 N6 79.19(10) . . ?
C3 Re1 N6 79.74(11) . . ?
C4 Re1 N6 80.76(10) . . ?
C5 Re1 N6 81.32(10) . . ?
C107 P1 C113 110.33(14) . . ?
C107 P1 C101 109.76(14) . . ?
C113 P1 C101 110.61(15) . . ?
C107 P1 C119 108.30(14) . . ?
C113 P1 C119 110.91(14) . . ?
C101 P1 C119 106.84(14) . . ?
C201 P2 C207 110.06(16) . . ?
C201 P2 C213 110.03(16) . . ?
C207 P2 C213 108.08(15) . . ?
C201 P2 C219 108.38(17) . . ?
C207 P2 C219 108.51(16) . . ?
C213 P2 C219 111.76(16) . . ?
C10 N6 C6 116.9(3) . . ?
C10 N6 Re1 122.9(2) . . ?
C6 N6 Re1 120.24(19) . . ?
N2 C2 Re1 177.3(3) . . ?
N5 C5 Re1 177.2(3) . . ?
N4 C4 Re1 177.2(3) . . ?
N6 C6 C7 123.6(3) . . ?
N6 C6 H6 118.2 . . ?
C7 C6 H6 118.2 . . ?
C6 C7 C8 119.3(3) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
N6 C10 C9 123.4(3) . . ?
N6 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
C10 C9 C8 119.5(3) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C124 C119 C120 119.9(3) . . ?
C124 C119 P1 122.2(2) . . ?
C120 C119 P1 117.6(2) . . ?
C9 C8 C7 117.2(3) . . ?
C9 C8 C11 121.6(3) . . ?
C7 C8 C11 121.2(3) . . ?
C1S O1S H1S 109.5 . . ?
C110 C109 C108 120.2(3) . . ?
C110 C109 H109 119.9 . . ?
C108 C109 H109 119.9 . . ?
C124 C123 C122 121.0(3) . . ?
C124 C123 H123 119.5 . . ?
C122 C123 H123 119.5 . . ?
C109 C108 C107 119.9(3) . . ?
C109 C108 H108 120.1 . . ?
C107 C108 H108 120.1 . . ?
C123 C124 C119 119.0(3) . . ?
C123 C124 H124 120.5 . . ?
C119 C124 H124 120.5 . . ?
C118 C113 C114 119.2(3) . . ?
C118 C113 P1 119.2(3) . . ?
C114 C113 P1 121.6(3) . . ?
C115 C114 C113 120.0(3) . . ?
C115 C114 H114 120 . . ?
C113 C114 H114 120 . . ?
C214 C213 C218 119.1(3) . . ?
C214 C213 P2 121.6(2) . . ?
C218 C213 P2 119.3(3) . . ?
C11 C11 C8 177.6(5) 2_565 . ?
C108 C107 C112 120.0(3) . . ?
C108 C107 P1 121.1(2) . . ?
C112 C107 P1 118.7(2) . . ?
N3 C3 Re1 179.8(3) . . ?
C106 C101 C102 119.5(3) . . ?
C106 C101 P1 121.8(2) . . ?
C102 C101 P1 118.7(2) . . ?
C102 C103 C104 120.6(3) . . ?
C102 C103 H103 119.7 . . ?
C104 C103 H103 119.7 . . ?
C121 C122 C123 120.2(3) . . ?
C121 C122 H122 119.9 . . ?
C123 C122 H122 119.9 . . ?
C121 C120 C119 120.2(3) . . ?
C121 C120 H120 119.9 . . ?
C119 C120 H120 119.9 . . ?
C214 C215 C216 120.1(3) . . ?
C214 C215 H215 119.9 . . ?
C216 C215 H215 119.9 . . ?
C2S O2S H2S 109.5 . . ?
C105 C104 C103 119.7(3) . . ?
C105 C104 H104 120.2 . . ?
C103 C104 H104 120.2 . . ?
C215 C214 C213 120.5(3) . . ?
C215 C214 H214 119.8 . . ?
C213 C214 H214 119.8 . . ?
C217 C218 C213 119.7(3) . . ?
C217 C218 H218 120.2 . . ?
C213 C218 H218 120.2 . . ?
C111 C112 C107 118.8(3) . . ?
C111 C112 H112 120.6 . . ?
C107 C112 H112 120.6 . . ?
C117 C118 C113 119.9(3) . . ?
C117 C118 H118 120 . . ?
C113 C118 H118 120 . . ?
C212 C207 C208 119.8(3) . . ?
C212 C207 P2 119.7(3) . . ?
C208 C207 P2 120.5(3) . . ?
C118 C117 C116 120.7(3) . . ?
C118 C117 H117 119.6 . . ?
C116 C117 H117 119.6 . . ?
C109 C110 C111 120.4(3) . . ?
C109 C110 H110 119.8 . . ?
C111 C110 H110 119.8 . . ?
C103 C102 C101 120.0(3) . . ?
C103 C102 H102 120 . . ?
C101 C102 H102 120 . . ?
C205 C206 C201 120.2(4) . . ?
C205 C206 H206 119.9 . . ?
C201 C206 H206 119.9 . . ?
C207 C212 C211 120.2(4) . . ?
C207 C212 H212 119.9 . . ?
C211 C212 H212 119.9 . . ?
C220 C219 C224 119.1(4) . . ?
C220 C219 P2 120.1(3) . . ?
C224 C219 P2 120.6(3) . . ?
C115 C116 C117 119.3(3) . . ?
C115 C116 H116 120.3 . . ?
C117 C116 H116 120.3 . . ?
C217 C216 C215 119.9(3) . . ?
C217 C216 H216 120.1 . . ?
C215 C216 H216 120.1 . . ?
C209 C208 C207 119.2(4) . . ?
C209 C208 H208 120.4 . . ?
C207 C208 H208 120.4 . . ?
C202 C201 C206 119.2(3) . . ?
C202 C201 P2 120.1(3) . . ?
C206 C201 P2 120.7(3) . . ?
C120 C121 C122 119.6(3) . . ?
C120 C121 H121 120.2 . . ?
C122 C121 H121 120.2 . . ?
C105 C106 C101 119.2(3) . . ?
C105 C106 H106 120.4 . . ?
C101 C106 H106 120.4 . . ?
C216 C217 C218 120.8(3) . . ?
C216 C217 H217 119.6 . . ?
C218 C217 H217 119.6 . . ?
C104 C105 C106 120.9(3) . . ?
C104 C105 H105 119.5 . . ?
C106 C105 H105 119.5 . . ?
C110 C111 C112 120.7(3) . . ?
C110 C111 H111 119.6 . . ?
C112 C111 H111 119.6 . . ?
C204 C205 C206 119.5(4) . . ?
C204 C205 H205 120.3 . . ?
C206 C205 H205 120.3 . . ?
C116 C115 C114 120.8(3) . . ?
C116 C115 H115 119.6 . . ?
C114 C115 H115 119.6 . . ?
C210 C211 C212 119.7(4) . . ?
C210 C211 H211 120.2 . . ?
C212 C211 H211 120.2 . . ?
C205 C204 C203 121.0(4) . . ?
C205 C204 H204 119.5 . . ?
C203 C204 H204 119.5 . . ?
C223 C222 C221 120.7(4) . . ?
C223 C222 H222 119.7 . . ?
C221 C222 H222 119.7 . . ?
C219 C224 C223 120.3(4) . . ?
C219 C224 H224 119.9 . . ?
C223 C224 H224 119.9 . . ?
C203 C202 C201 119.6(4) . . ?
C203 C202 H202 120.2 . . ?
C201 C202 H202 120.2 . . ?
C219 C220 C221 120.2(4) . . ?
C219 C220 H220 119.9 . . ?
C221 C220 H220 119.9 . . ?
C222 C221 C220 119.8(4) . . ?
C222 C221 H221 120.1 . . ?
C220 C221 H221 120.1 . . ?
C211 C210 C209 120.6(4) . . ?
C211 C210 H210 119.7 . . ?
C209 C210 H210 119.7 . . ?
C204 C203 C202 120.5(4) . . ?
C204 C203 H203 119.7 . . ?
C202 C203 H203 119.7 . . ?
C210 C209 C208 120.4(4) . . ?
C210 C209 H209 119.8 . . ?
C208 C209 H209 119.8 . . ?
C222 C223 C224 120.0(4) . . ?
C222 C223 H223 120 . . ?
C224 C223 H223 120 . . ?
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
O2S C2S H2S1 109.5 . . ?
O2S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
O2S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
O3S C3S H3S1 109.5 . . ?
O3S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
O3S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
C3S O3S H3S 109.5 . . ?



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

data_Re2-bpac_200K
_database_code_depnum_ccdc_archive 'CCDC 2329369'
loop_
_audit_author_name
_audit_author_address
'Michal Liberka'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2024-09-13 deposited with the CCDC.	2024-10-01 downloaded from the CCDC.
;

_audit_creation_date             2022-03-06T15:02:38-00:00
_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                   9.8521(4)
_cell_length_b                   12.2847(4)
_cell_length_c                   23.3540(8)
_cell_angle_alpha                75.3130(10)
_cell_angle_beta                 80.8710(10)
_cell_angle_gamma                82.3200(10)
_cell_volume                     2686.61(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    45599
_cell_measurement_theta_min      2.728
_cell_measurement_theta_max      25.679
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1186

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

_exptl_absorpt_coefficient_mu    2.373
_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      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_number            45599
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.728
_diffrn_reflns_theta_max         25.679
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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             10149
_reflns_number_gt                9165
_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)+(0.0254P)²+1.7705P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10149
_refine_ls_number_parameters     664
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0248
_refine_ls_wR_factor_ref         0.056
_refine_ls_wR_factor_gt          0.0544
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.064
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.067

# start Validation Reply Form 
_vrf_PLAT910_Re2-bpac_200K       
;
RESPONSE: Missing reflections below Theta(Min) correspond to hkl values for
reflections that the intensity is strongly affected by the X-ray beam.
;
# end Validation Reply Form

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


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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.231 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.39766(2) 0.54057(2) 0.23530(2) 0.02599(4) Uani 1 1 d . . . . .
P1 P -0.09584(7) 1.12333(6) 0.11428(3) 0.02291(14) Uani 1 1 d . . . . .
P2 P 0.78315(8) -0.04915(6) 0.41636(3) 0.02934(16) Uani 1 1 d . . . . .
N6 N 0.2517(2) 0.52213(18) 0.15759(9) 0.0240(5) Uani 1 1 d . . . . .
C2 C 0.4048(3) 0.3642(2) 0.25088(12) 0.0303(6) Uani 1 1 d . . . . .
C5 C 0.5558(3) 0.5440(2) 0.16247(13) 0.0301(6) Uani 1 1 d . . . . .
N1 N 0.4898(3) 0.5485(2) 0.28727(12) 0.0460(7) Uani 1 1 d . . . . .
N4 N 0.3255(3) 0.8064(2) 0.17286(12) 0.0436(7) Uani 1 1 d . . . . .
N2 N 0.4036(3) 0.2676(2) 0.25947(11) 0.0431(7) Uani 1 1 d . . . . .
C4 C 0.3508(3) 0.7134(2) 0.19648(12) 0.0304(6) Uani 1 1 d . . . . .
O1S O 0.5030(3) 0.0788(2) 0.21669(14) 0.0714(8) Uani 1 1 d . . . . .
H1S H 0.473698 0.12885 0.234274 0.107 Uiso 1 1 calc R U . . .
C10 C 0.1300(3) 0.5829(2) 0.14934(12) 0.0301(6) Uani 1 1 d . . . . .
H10 H 0.096193 0.632095 0.173849 0.036 Uiso 1 1 calc R U . . .
N3 N 0.0935(3) 0.5349(3) 0.31338(13) 0.0532(8) Uani 1 1 d . . . . .
N5 N 0.6381(3) 0.5500(2) 0.12112(12) 0.0436(7) Uani 1 1 d . . . . .
C7 C 0.2285(3) 0.4424(2) 0.07655(12) 0.0257(6) Uani 1 1 d . . . . .
H7 H 0.265775 0.393936 0.052054 0.031 Uiso 1 1 calc R U . . .
C9 C 0.0523(3) 0.5763(2) 0.10654(12) 0.0313(6) Uani 1 1 d . . . . .
H9 H -0.03301 0.618584 0.103387 0.038 Uiso 1 1 calc R U . . .
C6 C 0.2975(3) 0.4520(2) 0.12158(11) 0.0241(6) Uani 1 1 d . . . . .
H6 H 0.380525 0.40734 0.127338 0.029 Uiso 1 1 calc R U . . .
C8 C 0.1020(3) 0.5061(2) 0.06803(11) 0.0261(6) Uani 1 1 d . . . . .
C113 C 0.0727(3) 1.1184(2) 0.07131(11) 0.0239(6) Uani 1 1 d . . . . .
C120 C -0.2517(3) 0.9436(2) 0.12574(13) 0.0342(7) Uani 1 1 d . . . . .
H120 H -0.297799 0.990198 0.095312 0.041 Uiso 1 1 calc R U . . .
C3 C 0.2011(3) 0.5370(2) 0.28587(13) 0.0333(7) Uani 1 1 d . . . . .
C119 C -0.1475(3) 0.9834(2) 0.14633(12) 0.0266(6) Uani 1 1 d . . . . .
C101 C -0.2128(3) 1.2038(2) 0.06382(11) 0.0248(6) Uani 1 1 d . . . . .
C114 C 0.1036(3) 1.2111(2) 0.02413(12) 0.0302(6) Uani 1 1 d . . . . .
H114 H 0.035182 1.269493 0.013397 0.036 Uiso 1 1 calc R U . . .
C107 C -0.0905(3) 1.1946(2) 0.17198(11) 0.0240(6) Uani 1 1 d . . . . .
O2S O -0.1260(3) 0.5685(3) 0.39969(14) 0.0827(9) Uani 1 1 d . . . . .
H2S H -0.050869 0.558071 0.37997 0.124 Uiso 1 1 calc R U . . .
C109 C 0.0257(3) 1.3039(3) 0.21750(13) 0.0380(7) Uani 1 1 d . . . . .
H109 H 0.105627 1.333106 0.220874 0.046 Uiso 1 1 calc R U . . .
C219 C 0.9388(3) -0.0578(2) 0.36525(12) 0.0296(6) Uani 1 1 d . . . . .
C118 C 0.1753(3) 1.0312(2) 0.08712(13) 0.0298(6) Uani 1 1 d . . . . .
H118 H 0.155903 0.969139 0.118442 0.036 Uiso 1 1 calc R U . . .
C11 C 0.0291(3) 0.5010(2) 0.02040(12) 0.0281(6) Uani 1 1 d . . . . .
C108 C 0.0276(3) 1.2411(2) 0.17583(12) 0.0295(6) Uani 1 1 d . . . . .
H108 H 0.108241 1.229939 0.150385 0.035 Uiso 1 1 calc R U . . .
C213 C 0.8105(3) -0.1202(3) 0.49171(13) 0.0335(7) Uani 1 1 d . . . . .
C116 C 0.3361(3) 1.1292(3) 0.00918(14) 0.0376(7) Uani 1 1 d . . . . .
H116 H 0.424646 1.132153 -0.011732 0.045 Uiso 1 1 calc R U . . .
C124 C -0.0796(3) 0.9127(2) 0.19188(12) 0.0334(7) Uani 1 1 d . . . . .
H124 H -0.010838 0.938963 0.206416 0.04 Uiso 1 1 calc R U . . .
C102 C -0.2194(3) 1.1696(2) 0.01177(12) 0.0313(6) Uani 1 1 d . . . . .
H102 H -0.16388 1.106308 0.003807 0.038 Uiso 1 1 calc R U . . .
C117 C 0.3060(3) 1.0380(3) 0.05576(14) 0.0365(7) Uani 1 1 d . . . . .
H117 H 0.374989 0.979981 0.066262 0.044 Uiso 1 1 calc R U . . .
C103 C -0.3081(3) 1.2294(2) -0.02778(13) 0.0347(7) Uani 1 1 d . . . . .
H103 H -0.31166 1.206833 -0.062608 0.042 Uiso 1 1 calc R U . . .
C123 C -0.1142(3) 0.8034(3) 0.21553(14) 0.0407(8) Uani 1 1 d . . . . .
H123 H -0.067468 0.75595 0.245496 0.049 Uiso 1 1 calc R U . . .
C104 C -0.3915(3) 1.3223(2) -0.01595(13) 0.0340(7) Uani 1 1 d . . . . .
H104 H -0.453798 1.360788 -0.041972 0.041 Uiso 1 1 calc R U . . .
C208 C 0.6414(3) -0.0979(3) 0.33456(14) 0.0391(7) Uani 1 1 d . . . . .
H208 H 0.697474 -0.050356 0.305868 0.047 Uiso 1 1 calc R U . . .
C224 C 0.9915(3) -0.1629(2) 0.35330(13) 0.0351(7) Uani 1 1 d . . . . .
H224 H 0.945246 -0.22676 0.370941 0.042 Uiso 1 1 calc R U . . .
C221 C 1.1294(3) 0.0268(3) 0.29933(13) 0.0380(7) Uani 1 1 d . . . . .
H221 H 1.176045 0.090155 0.281021 0.046 Uiso 1 1 calc R U . . .
C207 C 0.6558(3) -0.1165(2) 0.39464(13) 0.0315(6) Uani 1 1 d . . . . .
C106 C -0.2936(3) 1.3005(2) 0.07460(12) 0.0290(6) Uani 1 1 d . . . . .
H106 H -0.287758 1.325794 0.108346 0.035 Uiso 1 1 calc R U . . .
C115 C 0.2348(3) 1.2163(2) -0.00648(13) 0.0358(7) Uani 1 1 d . . . . .
H115 H 0.255195 1.27828 -0.03768 0.043 Uiso 1 1 calc R U . . .
C220 C 1.0082(3) 0.0371(2) 0.33764(13) 0.0335(7) Uani 1 1 d . . . . .
H220 H 0.973456 0.107251 0.344875 0.04 Uiso 1 1 calc R U . . .
C122 C -0.2178(4) 0.7642(3) 0.19491(13) 0.0408(8) Uani 1 1 d . . . . .
H122 H -0.240745 0.690538 0.210919 0.049 Uiso 1 1 calc R U . . .
C205 C 0.5550(3) 0.2556(3) 0.39041(14) 0.0442(8) Uani 1 1 d . . . . .
H205 H 0.474069 0.288072 0.374565 0.053 Uiso 1 1 calc R U . . .
C112 C -0.2109(3) 1.2111(3) 0.21068(12) 0.0343(7) Uani 1 1 d . . . . .
H112 H -0.289602 1.177851 0.209495 0.041 Uiso 1 1 calc R U . . .
C201 C 0.7224(3) 0.0959(2) 0.41441(13) 0.0326(7) Uani 1 1 d . . . . .
C206 C 0.6014(3) 0.1442(3) 0.39090(13) 0.0365(7) Uani 1 1 d . . . . .
H206 H 0.551548 0.101605 0.375494 0.044 Uiso 1 1 calc R U . . .
C222 C 1.1810(3) -0.0765(3) 0.28819(14) 0.0401(7) Uani 1 1 d . . . . .
H222 H 1.262291 -0.082782 0.262365 0.048 Uiso 1 1 calc R U . . .
C209 C 0.5439(3) -0.1500(3) 0.31754(16) 0.0472(8) Uani 1 1 d . . . . .
H209 H 0.534841 -0.138266 0.277336 0.057 Uiso 1 1 calc R U . . .
C121 C -0.2868(3) 0.8343(3) 0.15071(14) 0.0405(8) Uani 1 1 d . . . . .
H121 H -0.357624 0.80835 0.137379 0.049 Uiso 1 1 calc R U . . .
C216 C 0.8290(4) -0.2390(4) 0.60864(16) 0.0551(10) Uani 1 1 d . . . . .
H216 H 0.834854 -0.27906 0.647857 0.066 Uiso 1 1 calc R U . . .
C105 C -0.3826(3) 1.3582(2) 0.03434(13) 0.0332(7) Uani 1 1 d . . . . .
H105 H -0.437446 1.422354 0.04144 0.04 Uiso 1 1 calc R U . . .
C111 C -0.2122(3) 1.2770(3) 0.25070(13) 0.0417(8) Uani 1 1 d . . . . .
H111 H -0.293009 1.290262 0.27561 0.05 Uiso 1 1 calc R U . . .
C214 C 0.7431(3) -0.0750(3) 0.53868(14) 0.0436(8) Uani 1 1 d . . . . .
H214 H 0.691448 -0.004956 0.531053 0.052 Uiso 1 1 calc R U . . .
C110 C -0.0948(4) 1.3233(3) 0.25398(13) 0.0408(8) Uani 1 1 d . . . . .
H110 H -0.09676 1.367831 0.280956 0.049 Uiso 1 1 calc R U . . .
C223 C 1.1127(3) -0.1706(3) 0.31516(14) 0.0395(7) Uani 1 1 d . . . . .
H223 H 1.148578 -0.240237 0.30759 0.047 Uiso 1 1 calc R U . . .
C204 C 0.6280(4) 0.3180(3) 0.41322(17) 0.0537(9) Uani 1 1 d . . . . .
H204 H 0.59589 0.392795 0.413114 0.064 Uiso 1 1 calc R U . . .
C212 C 0.5688(3) -0.1846(3) 0.43761(15) 0.0452(8) Uani 1 1 d . . . . .
H212 H 0.576588 -0.196181 0.477927 0.054 Uiso 1 1 calc R U . . .
C218 C 0.8883(4) -0.2243(3) 0.50357(15) 0.0464(8) Uani 1 1 d . . . . .
H218 H 0.935268 -0.254486 0.472402 0.056 Uiso 1 1 calc R U . . .
C215 C 0.7535(4) -0.1351(4) 0.59707(15) 0.0540(10) Uani 1 1 d . . . . .
H215 H 0.708923 -0.104881 0.62859 0.065 Uiso 1 1 calc R U . . .
C210 C 0.4604(4) -0.2192(3) 0.35995(17) 0.0538(9) Uani 1 1 d . . . . .
H210 H 0.396469 -0.25574 0.348276 0.065 Uiso 1 1 calc R U . . .
C202 C 0.7962(3) 0.1603(3) 0.43706(16) 0.0458(8) Uani 1 1 d . . . . .
H202 H 0.877649 0.128762 0.452682 0.055 Uiso 1 1 calc R U . . .
C1S C 0.4330(4) 0.0927(3) 0.16800(17) 0.0552(9) Uani 1 1 d . . . . .
H1S1 H 0.341778 0.128738 0.176038 0.083 Uiso 1 1 calc R U . . .
H1S2 H 0.426853 0.020146 0.160739 0.083 Uiso 1 1 calc R U . . .
H1S3 H 0.481924 0.13886 0.133477 0.083 Uiso 1 1 calc R U . . .
C211 C 0.4707(4) -0.2350(3) 0.41974(17) 0.0563(10) Uani 1 1 d . . . . .
H211 H 0.411276 -0.279826 0.448219 0.068 Uiso 1 1 calc R U . . .
C203 C 0.7484(4) 0.2716(3) 0.43634(18) 0.0581(10) Uani 1 1 d . . . . .
H203 H 0.797618 0.315051 0.451488 0.07 Uiso 1 1 calc R U . . .
C217 C 0.8954(4) -0.2832(3) 0.56257(16) 0.0548(10) Uani 1 1 d . . . . .
H217 H 0.946095 -0.353663 0.570663 0.066 Uiso 1 1 calc R U . . .
C2S C -0.2357(4) 0.5856(4) 0.3618(2) 0.0784(14) Uani 1 1 d . . . . .
H2S1 H -0.32319 0.577088 0.386431 0.118 Uiso 1 1 calc R U . . .
H2S2 H -0.219036 0.530657 0.338047 0.118 Uiso 1 1 calc R U . . .
H2S3 H -0.236686 0.660228 0.336087 0.118 Uiso 1 1 calc R U . . .
C3S C -0.2971(7) 0.4974(5) 0.5428(4) 0.167(4) Uani 1 1 d . . . . .
H3S1 H -0.321692 0.454064 0.582676 0.251 Uiso 1 1 calc R U . . .
H3S2 H -0.367776 0.497152 0.518865 0.251 Uiso 1 1 calc R U . . .
H3S3 H -0.288076 0.573792 0.543682 0.251 Uiso 1 1 calc R U . . .
O3S O -0.1794(9) 0.4527(4) 0.5197(3) 0.210(3) Uani 1 1 d . . . . .
H3S H -0.141248 0.501405 0.493681 0.315 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 1.655(3) . ?
Re1 C2 2.097(3) . ?
Re1 C3 2.102(3) . ?
Re1 C4 2.106(3) . ?
Re1 C5 2.113(3) . ?
Re1 N6 2.557(2) . ?
P1 C107 1.794(3) . ?
P1 C101 1.797(3) . ?
P1 C119 1.799(3) . ?
P1 C113 1.801(3) . ?
P2 C207 1.791(3) . ?
P2 C201 1.794(3) . ?
P2 C219 1.796(3) . ?
P2 C213 1.800(3) . ?
N6 C10 1.339(3) . ?
N6 C6 1.340(3) . ?
C2 N2 1.154(4) . ?
C5 N5 1.152(4) . ?
N4 C4 1.149(4) . ?
O1S C1S 1.384(4) . ?
O1S H1S 0.82 . ?
C10 C9 1.375(4) . ?
C10 H10 0.93 . ?
N3 C3 1.149(4) . ?
C7 C6 1.376(4) . ?
C7 C8 1.394(4) . ?
C7 H7 0.93 . ?
C9 C8 1.390(4) . ?
C9 H9 0.93 . ?
C6 H6 0.93 . ?
C8 C11 1.434(4) . ?
C113 C118 1.390(4) . ?
C113 C114 1.398(4) . ?
C120 C121 1.388(4) . ?
C120 C119 1.390(4) . ?
C120 H120 0.93 . ?
C119 C124 1.392(4) . ?
C101 C106 1.394(4) . ?
C101 C102 1.397(4) . ?
C114 C115 1.375(4) . ?
C114 H114 0.93 . ?
C107 C108 1.388(4) . ?
C107 C112 1.398(4) . ?
O2S C2S 1.464(5) . ?
O2S H2S 0.82 . ?
C109 C110 1.377(4) . ?
C109 C108 1.384(4) . ?
C109 H109 0.93 . ?
C219 C220 1.392(4) . ?
C219 C224 1.404(4) . ?
C118 C117 1.379(4) . ?
C118 H118 0.93 . ?
C11 C11 1.195(5) 2_565 ?
C108 H108 0.93 . ?
C213 C218 1.388(4) . ?
C213 C214 1.390(4) . ?
C116 C117 1.377(4) . ?
C116 C115 1.381(4) . ?
C116 H116 0.93 . ?
C124 C123 1.382(4) . ?
C124 H124 0.93 . ?
C102 C103 1.377(4) . ?
C102 H102 0.93 . ?
C117 H117 0.93 . ?
C103 C104 1.375(4) . ?
C103 H103 0.93 . ?
C123 C122 1.383(4) . ?
C123 H123 0.93 . ?
C104 C105 1.373(4) . ?
C104 H104 0.93 . ?
C208 C209 1.381(4) . ?
C208 C207 1.390(4) . ?
C208 H208 0.93 . ?
C224 C223 1.379(4) . ?
C224 H224 0.93 . ?
C221 C222 1.375(4) . ?
C221 C220 1.385(4) . ?
C221 H221 0.93 . ?
C207 C212 1.391(4) . ?
C106 C105 1.383(4) . ?
C106 H106 0.93 . ?
C115 H115 0.93 . ?
C220 H220 0.93 . ?
C122 C121 1.373(4) . ?
C122 H122 0.93 . ?
C205 C204 1.366(5) . ?
C205 C206 1.381(4) . ?
C205 H205 0.93 . ?
C112 C111 1.381(4) . ?
C112 H112 0.93 . ?
C201 C202 1.387(4) . ?
C201 C206 1.389(4) . ?
C206 H206 0.93 . ?
C222 C223 1.374(4) . ?
C222 H222 0.93 . ?
C209 C210 1.371(5) . ?
C209 H209 0.93 . ?
C121 H121 0.93 . ?
C216 C217 1.363(5) . ?
C216 C215 1.375(5) . ?
C216 H216 0.93 . ?
C105 H105 0.93 . ?
C111 C110 1.376(5) . ?
C111 H111 0.93 . ?
C214 C215 1.389(5) . ?
C214 H214 0.93 . ?
C110 H110 0.93 . ?
C223 H223 0.93 . ?
C204 C203 1.375(5) . ?
C204 H204 0.93 . ?
C212 C211 1.382(5) . ?
C212 H212 0.93 . ?
C218 C217 1.392(5) . ?
C218 H218 0.93 . ?
C215 H215 0.93 . ?
C210 C211 1.378(5) . ?
C210 H210 0.93 . ?
C202 C203 1.382(5) . ?
C202 H202 0.93 . ?
C1S H1S1 0.96 . ?
C1S H1S2 0.96 . ?
C1S H1S3 0.96 . ?
C211 H211 0.93 . ?
C203 H203 0.93 . ?
C217 H217 0.93 . ?
C2S H2S1 0.96 . ?
C2S H2S2 0.96 . ?
C2S H2S3 0.96 . ?
C3S O3S 1.311(8) . ?
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 C2 99.26(12) . . ?
N1 Re1 C3 99.04(13) . . ?
C2 Re1 C3 87.43(11) . . ?
N1 Re1 C4 100.76(12) . . ?
C2 Re1 C4 159.98(10) . . ?
C3 Re1 C4 89.72(11) . . ?
N1 Re1 C5 99.79(13) . . ?
C2 Re1 C5 90.53(11) . . ?
C3 Re1 C5 161.14(11) . . ?
C4 Re1 C5 85.80(11) . . ?
N1 Re1 N6 177.94(11) . . ?
C2 Re1 N6 79.07(9) . . ?
C3 Re1 N6 79.72(9) . . ?
C4 Re1 N6 80.93(9) . . ?
C5 Re1 N6 81.48(9) . . ?
C107 P1 C101 109.76(12) . . ?
C107 P1 C119 110.29(12) . . ?
C101 P1 C119 110.60(13) . . ?
C107 P1 C113 108.43(12) . . ?
C101 P1 C113 106.57(12) . . ?
C119 P1 C113 111.09(12) . . ?
C207 P2 C201 109.93(14) . . ?
C207 P2 C219 108.18(13) . . ?
C201 P2 C219 110.25(13) . . ?
C207 P2 C213 108.46(13) . . ?
C201 P2 C213 108.54(14) . . ?
C219 P2 C213 111.46(13) . . ?
C10 N6 C6 116.8(2) . . ?
C10 N6 Re1 122.79(17) . . ?
C6 N6 Re1 120.33(17) . . ?
N2 C2 Re1 177.5(3) . . ?
N5 C5 Re1 176.6(3) . . ?
N4 C4 Re1 176.9(2) . . ?
C1S O1S H1S 109.5 . . ?
N6 C10 C9 123.4(3) . . ?
N6 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
C6 C7 C8 119.4(2) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C10 C9 C8 119.6(3) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
N6 C6 C7 123.6(2) . . ?
N6 C6 H6 118.2 . . ?
C7 C6 H6 118.2 . . ?
C9 C8 C7 117.1(2) . . ?
C9 C8 C11 121.9(3) . . ?
C7 C8 C11 120.9(2) . . ?
C118 C113 C114 119.7(3) . . ?
C118 C113 P1 122.1(2) . . ?
C114 C113 P1 118.0(2) . . ?
C121 C120 C119 119.8(3) . . ?
C121 C120 H120 120.1 . . ?
C119 C120 H120 120.1 . . ?
N3 C3 Re1 179.8(3) . . ?
C120 C119 C124 119.4(3) . . ?
C120 C119 P1 121.4(2) . . ?
C124 C119 P1 119.1(2) . . ?
C106 C101 C102 119.6(3) . . ?
C106 C101 P1 121.8(2) . . ?
C102 C101 P1 118.6(2) . . ?
C115 C114 C113 120.2(3) . . ?
C115 C114 H114 119.9 . . ?
C113 C114 H114 119.9 . . ?
C108 C107 C112 119.6(3) . . ?
C108 C107 P1 121.1(2) . . ?
C112 C107 P1 119.1(2) . . ?
C2S O2S H2S 109.5 . . ?
C110 C109 C108 120.0(3) . . ?
C110 C109 H109 120 . . ?
C108 C109 H109 120 . . ?
C220 C219 C224 119.5(3) . . ?
C220 C219 P2 121.4(2) . . ?
C224 C219 P2 119.1(2) . . ?
C117 C118 C113 119.1(3) . . ?
C117 C118 H118 120.4 . . ?
C113 C118 H118 120.4 . . ?
C11 C11 C8 178.1(4) 2_565 . ?
C109 C108 C107 120.1(3) . . ?
C109 C108 H108 120 . . ?
C107 C108 H108 120 . . ?
C218 C213 C214 119.8(3) . . ?
C218 C213 P2 120.5(2) . . ?
C214 C213 P2 119.5(2) . . ?
C117 C116 C115 119.9(3) . . ?
C117 C116 H116 120 . . ?
C115 C116 H116 120 . . ?
C123 C124 C119 120.0(3) . . ?
C123 C124 H124 120 . . ?
C119 C124 H124 120 . . ?
C103 C102 C101 120.0(3) . . ?
C103 C102 H102 120 . . ?
C101 C102 H102 120 . . ?
C116 C117 C118 121.1(3) . . ?
C116 C117 H117 119.4 . . ?
C118 C117 H117 119.4 . . ?
C104 C103 C102 120.2(3) . . ?
C104 C103 H103 119.9 . . ?
C102 C103 H103 119.9 . . ?
C124 C123 C122 120.4(3) . . ?
C124 C123 H123 119.8 . . ?
C122 C123 H123 119.8 . . ?
C105 C104 C103 119.9(3) . . ?
C105 C104 H104 120 . . ?
C103 C104 H104 120 . . ?
C209 C208 C207 119.9(3) . . ?
C209 C208 H208 120 . . ?
C207 C208 H208 120 . . ?
C223 C224 C219 119.4(3) . . ?
C223 C224 H224 120.3 . . ?
C219 C224 H224 120.3 . . ?
C222 C221 C220 120.4(3) . . ?
C222 C221 H221 119.8 . . ?
C220 C221 H221 119.8 . . ?
C208 C207 C212 119.9(3) . . ?
C208 C207 P2 119.7(2) . . ?
C212 C207 P2 120.4(2) . . ?
C105 C106 C101 119.0(3) . . ?
C105 C106 H106 120.5 . . ?
C101 C106 H106 120.5 . . ?
C114 C115 C116 119.9(3) . . ?
C114 C115 H115 120.1 . . ?
C116 C115 H115 120.1 . . ?
C221 C220 C219 119.8(3) . . ?
C221 C220 H220 120.1 . . ?
C219 C220 H220 120.1 . . ?
C121 C122 C123 119.7(3) . . ?
C121 C122 H122 120.1 . . ?
C123 C122 H122 120.1 . . ?
C204 C205 C206 119.9(3) . . ?
C204 C205 H205 120 . . ?
C206 C205 H205 120 . . ?
C111 C112 C107 119.5(3) . . ?
C111 C112 H112 120.3 . . ?
C107 C112 H112 120.3 . . ?
C202 C201 C206 119.6(3) . . ?
C202 C201 P2 119.8(2) . . ?
C206 C201 P2 120.7(2) . . ?
C205 C206 C201 120.0(3) . . ?
C205 C206 H206 120 . . ?
C201 C206 H206 120 . . ?
C223 C222 C221 120.1(3) . . ?
C223 C222 H222 119.9 . . ?
C221 C222 H222 119.9 . . ?
C210 C209 C208 120.0(3) . . ?
C210 C209 H209 120 . . ?
C208 C209 H209 120 . . ?
C122 C121 C120 120.6(3) . . ?
C122 C121 H121 119.7 . . ?
C120 C121 H121 119.7 . . ?
C217 C216 C215 120.0(3) . . ?
C217 C216 H216 120 . . ?
C215 C216 H216 120 . . ?
C104 C105 C106 121.1(3) . . ?
C104 C105 H105 119.4 . . ?
C106 C105 H105 119.4 . . ?
C110 C111 C112 120.5(3) . . ?
C110 C111 H111 119.8 . . ?
C112 C111 H111 119.8 . . ?
C215 C214 C213 119.5(3) . . ?
C215 C214 H214 120.2 . . ?
C213 C214 H214 120.2 . . ?
C111 C110 C109 120.3(3) . . ?
C111 C110 H110 119.8 . . ?
C109 C110 H110 119.8 . . ?
C222 C223 C224 120.8(3) . . ?
C222 C223 H223 119.6 . . ?
C224 C223 H223 119.6 . . ?
C205 C204 C203 120.7(3) . . ?
C205 C204 H204 119.6 . . ?
C203 C204 H204 119.6 . . ?
C211 C212 C207 119.3(3) . . ?
C211 C212 H212 120.4 . . ?
C207 C212 H212 120.4 . . ?
C213 C218 C217 119.4(3) . . ?
C213 C218 H218 120.3 . . ?
C217 C218 H218 120.3 . . ?
C216 C215 C214 120.5(3) . . ?
C216 C215 H215 119.7 . . ?
C214 C215 H215 119.7 . . ?
C209 C210 C211 120.5(3) . . ?
C209 C210 H210 119.8 . . ?
C211 C210 H210 119.8 . . ?
C203 C202 C201 119.8(3) . . ?
C203 C202 H202 120.1 . . ?
C201 C202 H202 120.1 . . ?
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 . . ?
C210 C211 C212 120.4(3) . . ?
C210 C211 H211 119.8 . . ?
C212 C211 H211 119.8 . . ?
C204 C203 C202 120.0(3) . . ?
C204 C203 H203 120 . . ?
C202 C203 H203 120 . . ?
C216 C217 C218 120.8(4) . . ?
C216 C217 H217 119.6 . . ?
C218 C217 H217 119.6 . . ?
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 . . ?
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 . . ?


